Entering Gaussian System, Link 0=g16 Input=CYPTIS5-3227.141839-5,274.62601-3.gjf Output=CYPTIS5-3227.141839-5,274.62601-3.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1699789.pbs-7/Gau-2759173.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1699789.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 2759174. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Feb-2026 ****************************************** %Chk=checkpoint.chk %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=460800MB -------------------------------------------------------------- # opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l -------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=1,72=9,74=-72/1,2,3; 4//1; 5/5=2,38=5,53=9/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=9,74=-72/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=9/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- CYPTIS10 -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -0.68116 1.87541 -1.55364 C -2.01227 1.90787 -1.06875 C -1.96334 2.18261 0.33463 C -0.60278 2.32353 0.70409 C 0.18922 2.12358 -0.45714 C -1.57259 -2.2099 0.4884 C -2.12613 -1.89912 -0.7835 C -3.08151 -0.86354 -0.60904 C -3.13111 -0.54156 0.77715 C -2.20216 -1.37529 1.45414 H -0.37164 1.66208 -2.57486 H -2.91337 1.75757 -1.65807 H -2.81901 2.28103 0.99787 H -0.22482 2.51306 1.70663 H 1.27196 2.16266 -0.50089 H -0.77325 -2.92282 0.6811 H -1.85492 -2.36374 -1.73014 H -3.67934 -0.4113 -1.39626 H -3.77538 0.20197 1.23905 H -1.99609 -1.36562 2.52343 S 0.52088 -1.08953 -1.6249 S 2.31971 -0.11381 -1.66922 S 3.18985 -0.58632 0.12592 S 2.29814 0.55276 1.57886 S 0.50736 -0.37877 1.9202 Sc -0.96073 0.05428 -0.01362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.417 estimate D2E/DX2 ! ! R2 R(1,5) 1.4218 estimate D2E/DX2 ! ! R3 R(1,11) 1.0882 estimate D2E/DX2 ! ! R4 R(1,26) 2.4013 estimate D2E/DX2 ! ! R5 R(2,3) 1.4309 estimate D2E/DX2 ! ! R6 R(2,12) 1.0871 estimate D2E/DX2 ! ! R7 R(2,26) 2.378 estimate D2E/DX2 ! ! R8 R(3,4) 1.4169 estimate D2E/DX2 ! ! R9 R(3,13) 1.0871 estimate D2E/DX2 ! ! R10 R(3,26) 2.3783 estimate D2E/DX2 ! ! R11 R(4,5) 1.4198 estimate D2E/DX2 ! ! R12 R(4,14) 1.088 estimate D2E/DX2 ! ! R13 R(4,26) 2.4068 estimate D2E/DX2 ! ! R14 R(5,15) 1.0843 estimate D2E/DX2 ! ! R15 R(5,26) 2.4085 estimate D2E/DX2 ! ! R16 R(6,7) 1.4215 estimate D2E/DX2 ! ! R17 R(6,10) 1.4232 estimate D2E/DX2 ! ! R18 R(6,16) 1.0883 estimate D2E/DX2 ! ! R19 R(6,26) 2.3985 estimate D2E/DX2 ! ! R20 R(7,8) 1.4197 estimate D2E/DX2 ! ! R21 R(7,17) 1.0888 estimate D2E/DX2 ! ! R22 R(7,26) 2.4014 estimate D2E/DX2 ! ! R23 R(8,9) 1.424 estimate D2E/DX2 ! ! R24 R(8,18) 1.087 estimate D2E/DX2 ! ! R25 R(8,26) 2.3863 estimate D2E/DX2 ! ! R26 R(9,10) 1.42 estimate D2E/DX2 ! ! R27 R(9,19) 1.0869 estimate D2E/DX2 ! ! R28 R(9,26) 2.3856 estimate D2E/DX2 ! ! R29 R(10,20) 1.089 estimate D2E/DX2 ! ! R30 R(10,26) 2.3956 estimate D2E/DX2 ! ! R31 R(21,22) 2.0469 estimate D2E/DX2 ! ! R32 R(21,26) 2.4698 estimate D2E/DX2 ! ! R33 R(22,23) 2.0501 estimate D2E/DX2 ! ! R34 R(23,24) 2.0503 estimate D2E/DX2 ! ! R35 R(24,25) 2.0472 estimate D2E/DX2 ! ! R36 R(25,26) 2.4663 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.8874 estimate D2E/DX2 ! ! A2 A(2,1,11) 126.3553 estimate D2E/DX2 ! ! A3 A(5,1,11) 125.7212 estimate D2E/DX2 ! ! A4 A(11,1,26) 119.0968 estimate D2E/DX2 ! ! A5 A(1,2,3) 107.9325 estimate D2E/DX2 ! ! A6 A(1,2,12) 126.1533 estimate D2E/DX2 ! ! A7 A(3,2,12) 125.9131 estimate D2E/DX2 ! ! A8 A(12,2,26) 119.9526 estimate D2E/DX2 ! ! A9 A(2,3,4) 107.9198 estimate D2E/DX2 ! ! A10 A(2,3,13) 126.0768 estimate D2E/DX2 ! ! A11 A(4,3,13) 125.9974 estimate D2E/DX2 ! ! A12 A(13,3,26) 120.145 estimate D2E/DX2 ! ! A13 A(3,4,5) 107.9624 estimate D2E/DX2 ! ! A14 A(3,4,14) 126.2399 estimate D2E/DX2 ! ! A15 A(5,4,14) 125.7589 estimate D2E/DX2 ! ! A16 A(14,4,26) 119.3842 estimate D2E/DX2 ! ! A17 A(1,5,4) 108.2927 estimate D2E/DX2 ! ! A18 A(1,5,15) 125.9052 estimate D2E/DX2 ! ! A19 A(4,5,15) 125.7999 estimate D2E/DX2 ! ! A20 A(15,5,26) 121.007 estimate D2E/DX2 ! ! A21 A(7,6,10) 107.8591 estimate D2E/DX2 ! ! A22 A(7,6,16) 125.9915 estimate D2E/DX2 ! ! A23 A(10,6,16) 126.0805 estimate D2E/DX2 ! ! A24 A(16,6,26) 117.9104 estimate D2E/DX2 ! ! A25 A(6,7,8) 108.1533 estimate D2E/DX2 ! ! A26 A(6,7,17) 125.988 estimate D2E/DX2 ! ! A27 A(8,7,17) 125.8531 estimate D2E/DX2 ! ! A28 A(17,7,26) 120.3289 estimate D2E/DX2 ! ! A29 A(7,8,9) 107.9385 estimate D2E/DX2 ! ! A30 A(7,8,18) 125.7719 estimate D2E/DX2 ! ! A31 A(9,8,18) 126.2822 estimate D2E/DX2 ! ! A32 A(18,8,26) 120.6267 estimate D2E/DX2 ! ! A33 A(8,9,10) 107.9732 estimate D2E/DX2 ! ! A34 A(8,9,19) 126.0893 estimate D2E/DX2 ! ! A35 A(10,9,19) 125.933 estimate D2E/DX2 ! ! A36 A(19,9,26) 120.6187 estimate D2E/DX2 ! ! A37 A(6,10,9) 108.0702 estimate D2E/DX2 ! ! A38 A(6,10,20) 125.9991 estimate D2E/DX2 ! ! A39 A(9,10,20) 125.9236 estimate D2E/DX2 ! ! A40 A(20,10,26) 119.8832 estimate D2E/DX2 ! ! A41 A(22,21,26) 108.6971 estimate D2E/DX2 ! ! A42 A(21,22,23) 104.1327 estimate D2E/DX2 ! ! A43 A(22,23,24) 107.9313 estimate D2E/DX2 ! ! A44 A(23,24,25) 104.229 estimate D2E/DX2 ! ! A45 A(24,25,26) 108.0632 estimate D2E/DX2 ! ! A46 A(1,26,3) 57.6094 estimate D2E/DX2 ! ! A47 A(1,26,4) 57.2405 estimate D2E/DX2 ! ! A48 A(1,26,6) 151.6232 estimate D2E/DX2 ! ! A49 A(1,26,7) 117.8917 estimate D2E/DX2 ! ! A50 A(1,26,8) 103.5997 estimate D2E/DX2 ! ! A51 A(1,26,9) 120.5262 estimate D2E/DX2 ! ! A52 A(1,26,10) 154.9329 estimate D2E/DX2 ! ! A53 A(1,26,21) 82.1248 estimate D2E/DX2 ! ! A54 A(1,26,25) 124.5222 estimate D2E/DX2 ! ! A55 A(2,26,4) 57.5305 estimate D2E/DX2 ! ! A56 A(2,26,5) 57.298 estimate D2E/DX2 ! ! A57 A(2,26,6) 135.716 estimate D2E/DX2 ! ! A58 A(2,26,7) 106.0941 estimate D2E/DX2 ! ! A59 A(2,26,8) 78.235 estimate D2E/DX2 ! ! A60 A(2,26,9) 86.5293 estimate D2E/DX2 ! ! A61 A(2,26,10) 120.5205 estimate D2E/DX2 ! ! A62 A(2,26,21) 109.6818 estimate D2E/DX2 ! ! A63 A(2,26,25) 138.4178 estimate D2E/DX2 ! ! A64 A(3,26,5) 57.2748 estimate D2E/DX2 ! ! A65 A(3,26,6) 134.9576 estimate D2E/DX2 ! ! A66 A(3,26,7) 124.7716 estimate D2E/DX2 ! ! A67 A(3,26,8) 90.3477 estimate D2E/DX2 ! ! A68 A(3,26,9) 77.9618 estimate D2E/DX2 ! ! A69 A(3,26,10) 103.0525 estimate D2E/DX2 ! ! A70 A(3,26,21) 139.7187 estimate D2E/DX2 ! ! A71 A(3,26,25) 107.0533 estimate D2E/DX2 ! ! A72 A(4,26,6) 149.9467 estimate D2E/DX2 ! ! A73 A(4,26,7) 159.1852 estimate D2E/DX2 ! ! A74 A(4,26,8) 124.6949 estimate D2E/DX2 ! ! A75 A(4,26,9) 105.7805 estimate D2E/DX2 ! ! A76 A(4,26,10) 117.1933 estimate D2E/DX2 ! ! A77 A(4,26,21) 122.8188 estimate D2E/DX2 ! ! A78 A(4,26,25) 80.9787 estimate D2E/DX2 ! ! A79 A(5,26,7) 150.6385 estimate D2E/DX2 ! ! A80 A(5,26,8) 135.138 estimate D2E/DX2 ! ! A81 A(5,26,9) 135.2355 estimate D2E/DX2 ! ! A82 A(5,26,10) 150.7992 estimate D2E/DX2 ! ! A83 A(5,26,21) 89.5037 estimate D2E/DX2 ! ! A84 A(5,26,25) 90.6323 estimate D2E/DX2 ! ! A85 A(6,26,8) 57.4826 estimate D2E/DX2 ! ! A86 A(6,26,9) 57.5035 estimate D2E/DX2 ! ! A87 A(6,26,21) 81.5121 estimate D2E/DX2 ! ! A88 A(6,26,25) 79.7456 estimate D2E/DX2 ! ! A89 A(7,26,9) 57.4232 estimate D2E/DX2 ! ! A90 A(7,26,10) 57.2843 estimate D2E/DX2 ! ! A91 A(7,26,21) 72.8573 estimate D2E/DX2 ! ! A92 A(7,26,25) 113.4181 estimate D2E/DX2 ! ! A93 A(8,26,10) 57.5085 estimate D2E/DX2 ! ! A94 A(8,26,21) 101.0835 estimate D2E/DX2 ! ! A95 A(8,26,25) 131.0817 estimate D2E/DX2 ! ! A96 A(9,26,21) 130.2691 estimate D2E/DX2 ! ! A97 A(9,26,25) 103.7566 estimate D2E/DX2 ! ! A98 A(10,26,21) 115.7358 estimate D2E/DX2 ! ! A99 A(10,26,25) 73.9354 estimate D2E/DX2 ! ! A100 A(21,26,25) 94.1941 estimate D2E/DX2 ! ! A101 L(5,26,6,2,-1) 193.0139 estimate D2E/DX2 ! ! A102 L(5,26,6,2,-2) 174.2561 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.2094 estimate D2E/DX2 ! ! D2 D(5,1,2,12) 179.8339 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 178.1148 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -2.2608 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.5967 estimate D2E/DX2 ! ! D6 D(2,1,5,15) 179.9142 estimate D2E/DX2 ! ! D7 D(11,1,5,4) -178.5189 estimate D2E/DX2 ! ! D8 D(11,1,5,15) 1.992 estimate D2E/DX2 ! ! D9 D(11,1,26,3) -159.9769 estimate D2E/DX2 ! ! D10 D(11,1,26,4) 158.8905 estimate D2E/DX2 ! ! D11 D(11,1,26,6) -34.0881 estimate D2E/DX2 ! ! D12 D(11,1,26,7) -44.6121 estimate D2E/DX2 ! ! D13 D(11,1,26,8) -78.3766 estimate D2E/DX2 ! ! D14 D(11,1,26,9) -111.3385 estimate D2E/DX2 ! ! D15 D(11,1,26,10) -116.4486 estimate D2E/DX2 ! ! D16 D(11,1,26,21) 21.1906 estimate D2E/DX2 ! ! D17 D(11,1,26,25) 110.8736 estimate D2E/DX2 ! ! D18 D(1,2,3,4) 0.2563 estimate D2E/DX2 ! ! D19 D(1,2,3,13) 179.405 estimate D2E/DX2 ! ! D20 D(12,2,3,4) -179.3693 estimate D2E/DX2 ! ! D21 D(12,2,3,13) -0.2206 estimate D2E/DX2 ! ! D22 D(12,2,26,4) -159.1916 estimate D2E/DX2 ! ! D23 D(12,2,26,5) 159.8444 estimate D2E/DX2 ! ! D24 D(12,2,26,6) -14.4116 estimate D2E/DX2 ! ! D25 D(12,2,26,7) 6.6277 estimate D2E/DX2 ! ! D26 D(12,2,26,8) -13.9382 estimate D2E/DX2 ! ! D27 D(12,2,26,9) -47.9975 estimate D2E/DX2 ! ! D28 D(12,2,26,10) -54.4973 estimate D2E/DX2 ! ! D29 D(12,2,26,21) 83.7655 estimate D2E/DX2 ! ! D30 D(12,2,26,25) -154.8913 estimate D2E/DX2 ! ! D31 D(2,3,4,5) -0.6236 estimate D2E/DX2 ! ! D32 D(2,3,4,14) -178.4513 estimate D2E/DX2 ! ! D33 D(13,3,4,5) -179.7731 estimate D2E/DX2 ! ! D34 D(13,3,4,14) 2.3992 estimate D2E/DX2 ! ! D35 D(13,3,26,1) 159.3437 estimate D2E/DX2 ! ! D36 D(13,3,26,5) -159.5968 estimate D2E/DX2 ! ! D37 D(13,3,26,6) 12.3087 estimate D2E/DX2 ! ! D38 D(13,3,26,7) 55.8122 estimate D2E/DX2 ! ! D39 D(13,3,26,8) 53.4045 estimate D2E/DX2 ! ! D40 D(13,3,26,9) 20.7247 estimate D2E/DX2 ! ! D41 D(13,3,26,10) -3.2268 estimate D2E/DX2 ! ! D42 D(13,3,26,21) 161.1327 estimate D2E/DX2 ! ! D43 D(13,3,26,25) -80.1646 estimate D2E/DX2 ! ! D44 D(3,4,5,1) 0.7563 estimate D2E/DX2 ! ! D45 D(3,4,5,15) -179.754 estimate D2E/DX2 ! ! D46 D(14,4,5,1) 178.5973 estimate D2E/DX2 ! ! D47 D(14,4,5,15) -1.913 estimate D2E/DX2 ! ! D48 D(14,4,26,1) -158.9526 estimate D2E/DX2 ! ! D49 D(14,4,26,2) 159.8345 estimate D2E/DX2 ! ! D50 D(14,4,26,6) 33.3535 estimate D2E/DX2 ! ! D51 D(14,4,26,7) 118.352 estimate D2E/DX2 ! ! D52 D(14,4,26,8) 117.097 estimate D2E/DX2 ! ! D53 D(14,4,26,9) 84.5721 estimate D2E/DX2 ! ! D54 D(14,4,26,10) 49.3586 estimate D2E/DX2 ! ! D55 D(14,4,26,21) -106.4592 estimate D2E/DX2 ! ! D56 D(14,4,26,25) -17.2772 estimate D2E/DX2 ! ! D57 D(15,5,26,2) -159.1163 estimate D2E/DX2 ! ! D58 D(15,5,26,3) 158.9844 estimate D2E/DX2 ! ! D59 D(15,5,26,7) -97.1085 estimate D2E/DX2 ! ! D60 D(15,5,26,8) -150.4717 estimate D2E/DX2 ! ! D61 D(15,5,26,9) 159.4309 estimate D2E/DX2 ! ! D62 D(15,5,26,10) 105.8199 estimate D2E/DX2 ! ! D63 D(15,5,26,21) -45.1742 estimate D2E/DX2 ! ! D64 D(15,5,26,25) 49.0148 estimate D2E/DX2 ! ! D65 D(10,6,7,8) 0.7816 estimate D2E/DX2 ! ! D66 D(10,6,7,17) 179.9661 estimate D2E/DX2 ! ! D67 D(16,6,7,8) -176.3397 estimate D2E/DX2 ! ! D68 D(16,6,7,17) 2.8448 estimate D2E/DX2 ! ! D69 D(7,6,10,9) -0.6317 estimate D2E/DX2 ! ! D70 D(7,6,10,20) -179.7056 estimate D2E/DX2 ! ! D71 D(16,6,10,9) 176.4863 estimate D2E/DX2 ! ! D72 D(16,6,10,20) -2.5876 estimate D2E/DX2 ! ! D73 D(16,6,26,1) 105.6096 estimate D2E/DX2 ! ! D74 D(16,6,26,2) 159.7576 estimate D2E/DX2 ! ! D75 D(16,6,26,3) -149.576 estimate D2E/DX2 ! ! D76 D(16,6,26,4) -96.5462 estimate D2E/DX2 ! ! D77 D(16,6,26,8) 159.2079 estimate D2E/DX2 ! ! D78 D(16,6,26,9) -159.3471 estimate D2E/DX2 ! ! D79 D(16,6,26,21) 50.2035 estimate D2E/DX2 ! ! D80 D(16,6,26,25) -45.6591 estimate D2E/DX2 ! ! D81 D(6,7,8,9) -0.6328 estimate D2E/DX2 ! ! D82 D(6,7,8,18) -179.6916 estimate D2E/DX2 ! ! D83 D(17,7,8,9) -179.8187 estimate D2E/DX2 ! ! D84 D(17,7,8,18) 1.1225 estimate D2E/DX2 ! ! D85 D(17,7,26,1) 49.1305 estimate D2E/DX2 ! ! D86 D(17,7,26,2) 84.2571 estimate D2E/DX2 ! ! D87 D(17,7,26,3) 117.3916 estimate D2E/DX2 ! ! D88 D(17,7,26,4) 119.8231 estimate D2E/DX2 ! ! D89 D(17,7,26,5) 33.6008 estimate D2E/DX2 ! ! D90 D(17,7,26,9) 159.2389 estimate D2E/DX2 ! ! D91 D(17,7,26,10) -159.4551 estimate D2E/DX2 ! ! D92 D(17,7,26,21) -21.8739 estimate D2E/DX2 ! ! D93 D(17,7,26,25) -108.9969 estimate D2E/DX2 ! ! D94 D(7,8,9,10) 0.241 estimate D2E/DX2 ! ! D95 D(7,8,9,19) -179.0234 estimate D2E/DX2 ! ! D96 D(18,8,9,10) 179.2937 estimate D2E/DX2 ! ! D97 D(18,8,9,19) 0.0293 estimate D2E/DX2 ! ! D98 D(18,8,26,1) -2.2785 estimate D2E/DX2 ! ! D99 D(18,8,26,2) 21.2902 estimate D2E/DX2 ! ! D100 D(18,8,26,3) 54.3762 estimate D2E/DX2 ! ! D101 D(18,8,26,4) 57.0819 estimate D2E/DX2 ! ! D102 D(18,8,26,5) 13.8671 estimate D2E/DX2 ! ! D103 D(18,8,26,6) -159.1019 estimate D2E/DX2 ! ! D104 D(18,8,26,10) 159.6776 estimate D2E/DX2 ! ! D105 D(18,8,26,21) -86.7548 estimate D2E/DX2 ! ! D106 D(18,8,26,25) 167.6019 estimate D2E/DX2 ! ! D107 D(8,9,10,6) 0.2419 estimate D2E/DX2 ! ! D108 D(8,9,10,20) 179.3167 estimate D2E/DX2 ! ! D109 D(19,9,10,6) 179.5078 estimate D2E/DX2 ! ! D110 D(19,9,10,20) -1.4174 estimate D2E/DX2 ! ! D111 D(19,9,26,1) -53.9787 estimate D2E/DX2 ! ! D112 D(19,9,26,2) -47.8935 estimate D2E/DX2 ! ! D113 D(19,9,26,3) -13.5854 estimate D2E/DX2 ! ! D114 D(19,9,26,4) 6.9339 estimate D2E/DX2 ! ! D115 D(19,9,26,5) -13.9695 estimate D2E/DX2 ! ! D116 D(19,9,26,6) 159.3612 estimate D2E/DX2 ! ! D117 D(19,9,26,7) -159.5061 estimate D2E/DX2 ! ! D118 D(19,9,26,21) -160.8998 estimate D2E/DX2 ! ! D119 D(19,9,26,25) 91.2772 estimate D2E/DX2 ! ! D120 D(20,10,26,1) -114.0388 estimate D2E/DX2 ! ! D121 D(20,10,26,2) -110.322 estimate D2E/DX2 ! ! D122 D(20,10,26,3) -77.3846 estimate D2E/DX2 ! ! D123 D(20,10,26,4) -43.7596 estimate D2E/DX2 ! ! D124 D(20,10,26,5) -33.6611 estimate D2E/DX2 ! ! D125 D(20,10,26,7) 159.4615 estimate D2E/DX2 ! ! D126 D(20,10,26,8) -159.3216 estimate D2E/DX2 ! ! D127 D(20,10,26,21) 113.7726 estimate D2E/DX2 ! ! D128 D(20,10,26,25) 26.8866 estimate D2E/DX2 ! ! D129 D(26,21,22,23) 71.716 estimate D2E/DX2 ! ! D130 D(22,21,26,1) 62.4631 estimate D2E/DX2 ! ! D131 D(22,21,26,2) 83.5278 estimate D2E/DX2 ! ! D132 D(22,21,26,3) 60.9381 estimate D2E/DX2 ! ! D133 D(22,21,26,4) 20.1282 estimate D2E/DX2 ! ! D134 D(22,21,26,5) 28.7615 estimate D2E/DX2 ! ! D135 D(22,21,26,6) -140.8006 estimate D2E/DX2 ! ! D136 D(22,21,26,7) -175.0655 estimate D2E/DX2 ! ! D137 D(22,21,26,8) 164.8664 estimate D2E/DX2 ! ! D138 D(22,21,26,9) -173.8365 estimate D2E/DX2 ! ! D139 D(22,21,26,10) -136.013 estimate D2E/DX2 ! ! D140 D(22,21,26,25) -61.8361 estimate D2E/DX2 ! ! D141 D(21,22,23,24) -76.9777 estimate D2E/DX2 ! ! D142 D(22,23,24,25) 77.7249 estimate D2E/DX2 ! ! D143 D(23,24,25,26) -72.6097 estimate D2E/DX2 ! ! D144 D(24,25,26,1) -21.3445 estimate D2E/DX2 ! ! D145 D(24,25,26,2) -64.2846 estimate D2E/DX2 ! ! D146 D(24,25,26,3) -83.3695 estimate D2E/DX2 ! ! D147 D(24,25,26,4) -60.6121 estimate D2E/DX2 ! ! D148 D(24,25,26,5) -27.5722 estimate D2E/DX2 ! ! D149 D(24,25,26,6) 142.5569 estimate D2E/DX2 ! ! D150 D(24,25,26,7) 135.0999 estimate D2E/DX2 ! ! D151 D(24,25,26,8) 170.6184 estimate D2E/DX2 ! ! D152 D(24,25,26,9) -164.7715 estimate D2E/DX2 ! ! D153 D(24,25,26,10) 177.5688 estimate D2E/DX2 ! ! D154 D(24,25,26,21) 61.9766 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 156 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681156 1.875408 -1.553643 2 6 0 -2.012266 1.907874 -1.068751 3 6 0 -1.963344 2.182606 0.334627 4 6 0 -0.602782 2.323528 0.704092 5 6 0 0.189220 2.123580 -0.457135 6 6 0 -1.572590 -2.209904 0.488401 7 6 0 -2.126130 -1.899121 -0.783502 8 6 0 -3.081513 -0.863537 -0.609040 9 6 0 -3.131105 -0.541558 0.777146 10 6 0 -2.202155 -1.375285 1.454144 11 1 0 -0.371638 1.662081 -2.574858 12 1 0 -2.913371 1.757573 -1.658071 13 1 0 -2.819012 2.281032 0.997868 14 1 0 -0.224820 2.513058 1.706626 15 1 0 1.271955 2.162662 -0.500889 16 1 0 -0.773250 -2.922822 0.681095 17 1 0 -1.854922 -2.363744 -1.730141 18 1 0 -3.679337 -0.411296 -1.396264 19 1 0 -3.775380 0.201968 1.239047 20 1 0 -1.996091 -1.365617 2.523426 21 16 0 0.520882 -1.089527 -1.624896 22 16 0 2.319705 -0.113810 -1.669224 23 16 0 3.189845 -0.586319 0.125922 24 16 0 2.298143 0.552762 1.578857 25 16 0 0.507355 -0.378766 1.920203 26 21 0 -0.960730 0.054278 -0.013622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417049 0.000000 3 C 2.303028 1.430853 0.000000 4 C 2.303111 2.302691 1.416860 0.000000 5 C 1.421785 2.295026 2.294320 1.419752 0.000000 6 C 4.653426 4.424266 4.412537 4.641019 4.772536 7 C 4.114382 3.819364 4.235234 4.729090 4.652901 8 C 3.762421 3.005885 3.379319 4.245681 4.432114 9 C 4.156507 3.264790 2.996758 3.821841 4.432941 10 C 4.682652 4.144899 3.737504 4.098999 4.649056 11 H 1.088205 2.240632 3.357019 3.352977 2.238815 12 H 2.237761 1.087142 2.248121 3.352453 3.346981 13 H 3.353382 2.249667 1.087081 2.236020 3.345338 14 H 3.353236 3.356178 2.239206 1.088049 2.237182 15 H 2.237286 3.342677 3.341503 2.234389 1.084323 16 H 5.293916 5.285144 5.253738 5.249169 5.261947 17 H 4.402191 4.325380 4.994429 5.428063 5.092655 18 H 3.773973 2.874881 3.559346 4.621250 4.719459 19 H 4.491519 3.368177 2.832733 3.853903 4.720983 20 H 5.371758 4.860014 4.169149 4.342934 5.082698 21 S 3.200127 3.963653 4.551699 4.282026 3.434781 22 S 3.602154 4.818065 5.256753 4.484883 3.318741 23 S 4.885252 5.891536 5.853705 4.815133 4.085004 24 S 4.520860 5.236963 4.729141 3.509443 3.325701 25 S 4.308302 4.528914 3.896028 3.164447 3.466220 26 Sc 2.401321 2.377991 2.378296 2.406810 2.408547 6 7 8 9 10 6 C 0.000000 7 C 1.421524 0.000000 8 C 2.300854 1.419728 0.000000 9 C 2.301243 2.299690 1.423953 0.000000 10 C 1.423236 2.299401 2.300410 1.419991 0.000000 11 H 5.081152 4.355383 4.193639 4.868944 5.367424 12 H 4.705944 3.841358 2.828242 3.356143 4.472864 13 H 4.688457 4.596416 3.541098 2.848356 3.735954 14 H 5.060329 5.411381 4.992434 4.317535 4.369532 15 H 5.309375 5.303295 5.303043 5.322886 5.329978 16 H 1.088268 2.241270 3.351594 3.352480 2.243712 17 H 2.241720 1.088831 2.238753 3.351939 3.352207 18 H 3.350423 2.236415 1.087031 2.245270 3.352039 19 H 3.351549 3.350419 2.243252 1.086864 2.238086 20 H 2.243546 3.352210 3.352994 2.239827 1.088999 21 S 3.178662 2.893105 3.749705 4.405347 4.120325 22 S 4.919239 4.872093 5.555109 5.989910 5.638614 23 S 5.044622 5.550684 6.320360 6.354566 5.608949 24 S 4.878933 5.582711 5.977750 5.596160 4.897510 25 S 3.119182 4.068998 4.417244 3.817260 2.924330 26 Sc 2.398525 2.401383 2.386342 2.385553 2.395647 11 12 13 14 15 11 H 0.000000 12 H 2.703706 0.000000 13 H 4.374598 2.708676 0.000000 14 H 4.367702 4.372671 2.699260 0.000000 15 H 2.693200 4.361206 4.358474 2.690025 0.000000 16 H 5.637717 5.653133 5.600499 5.558892 5.607325 17 H 4.372750 4.255674 5.472243 6.184804 5.637089 18 H 4.077849 2.315003 3.704141 5.487573 5.651747 19 H 5.316320 3.399450 2.301155 4.262188 5.687468 20 H 6.148032 5.299116 4.037645 4.341507 5.681141 21 S 3.044728 4.461073 5.421665 4.963238 3.521965 22 S 3.349222 5.557633 6.265386 4.977088 2.764979 23 S 5.003366 6.776851 6.714786 4.874905 3.409999 24 S 5.060797 6.252132 5.432287 3.197566 2.823151 25 S 5.014305 5.391600 4.357745 2.990709 3.592375 26 Sc 3.080907 3.068914 3.071605 3.089727 3.109276 16 17 18 19 20 16 H 0.000000 17 H 2.701230 0.000000 18 H 4.366752 2.692957 0.000000 19 H 4.369028 4.368880 2.707431 0.000000 20 H 2.704517 4.371386 4.371272 2.696817 0.000000 21 S 3.217661 2.697990 4.260764 5.322405 4.860036 22 S 4.793842 4.742723 6.012613 6.760756 6.145847 23 S 4.633960 5.661615 7.037993 7.097521 5.766217 24 S 4.724311 6.058335 6.746186 6.093128 4.797169 25 S 3.106052 4.779697 5.341199 4.375277 2.757715 26 Sc 3.062826 3.097232 3.085333 3.084355 3.086209 21 22 23 24 25 21 S 0.000000 22 S 2.046889 0.000000 23 S 3.231400 2.050112 0.000000 24 S 4.014947 3.315843 2.050282 0.000000 25 S 3.615673 4.029739 3.233926 2.047238 0.000000 26 Sc 2.469751 3.678386 4.202036 3.661247 2.466268 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686519 1.875819 -1.553723 2 6 0 -2.017625 1.908466 -1.068831 3 6 0 -1.968665 2.183192 0.334547 4 6 0 -0.608084 2.323928 0.704012 5 6 0 0.183891 2.123872 -0.457215 6 6 0 -1.578509 -2.209372 0.488321 7 6 0 -2.132007 -1.898513 -0.783582 8 6 0 -3.087249 -0.862799 -0.609120 9 6 0 -3.136797 -0.540813 0.777066 10 6 0 -2.207961 -1.374667 1.454064 11 1 0 -0.377030 1.662450 -2.574938 12 1 0 -2.918750 1.758288 -1.658151 13 1 0 -2.824320 2.281734 0.997788 14 1 0 -0.230096 2.513407 1.706546 15 1 0 1.266631 2.162807 -0.500969 16 1 0 -0.779266 -2.922398 0.681015 17 1 0 -1.860862 -2.363173 -1.730221 18 1 0 -3.685011 -0.410477 -1.396344 19 1 0 -3.780971 0.202800 1.238967 20 1 0 -2.001895 -1.365027 2.523346 21 16 0 0.515115 -1.089280 -1.624976 22 16 0 2.314071 -0.113808 -1.669304 23 16 0 3.184147 -0.586435 0.125842 24 16 0 2.292600 0.552767 1.578777 25 16 0 0.501685 -0.378517 1.920123 26 21 0 -0.966341 0.054727 -0.013702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5054819 0.2880397 0.2871834 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2226.5302890581 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30955 LenP2D= 70465. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.61D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14731968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1137 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1477 12. Error on total polarization charges = 0.02588 SCF Done: E(RMN15L) = -3138.66763897 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -161.27249 -88.60280 -88.59659 -88.59630 -88.53363 Alpha occ. eigenvalues -- -88.53360 -17.43142 -14.41319 -14.41276 -14.41230 Alpha occ. eigenvalues -- -10.12253 -10.12225 -10.12081 -10.12034 -10.11863 Alpha occ. eigenvalues -- -10.11533 -10.11498 -10.11488 -10.11427 -10.10586 Alpha occ. eigenvalues -- -7.93589 -7.92958 -7.92932 -7.87135 -7.87127 Alpha occ. eigenvalues -- -5.87679 -5.87237 -5.87062 -5.87037 -5.86584 Alpha occ. eigenvalues -- -5.86558 -5.86440 -5.85802 -5.85778 -5.81373 Alpha occ. eigenvalues -- -5.81368 -5.80282 -5.80274 -5.80246 -5.80237 Alpha occ. eigenvalues -- -2.02276 -1.21610 -1.21038 -1.21016 -0.86052 Alpha occ. eigenvalues -- -0.84806 -0.79065 -0.72858 -0.68721 -0.68682 Alpha occ. eigenvalues -- -0.68032 -0.67502 -0.65184 -0.56920 -0.51467 Alpha occ. eigenvalues -- -0.51394 -0.50727 -0.50150 -0.50090 -0.48923 Alpha occ. eigenvalues -- -0.47734 -0.38177 -0.37125 -0.35803 -0.35652 Alpha occ. eigenvalues -- -0.34968 -0.34952 -0.34347 -0.33866 -0.33756 Alpha occ. eigenvalues -- -0.33457 -0.32777 -0.32628 -0.32391 -0.30703 Alpha occ. eigenvalues -- -0.27281 -0.27019 -0.23649 -0.21580 -0.21453 Alpha occ. eigenvalues -- -0.20812 -0.20681 -0.18446 -0.17808 -0.17450 Alpha occ. eigenvalues -- -0.17155 Alpha virt. eigenvalues -- -0.03680 -0.01821 -0.01487 0.00069 0.01109 Alpha virt. eigenvalues -- 0.01606 0.02092 0.03253 0.05080 0.05345 Alpha virt. eigenvalues -- 0.05564 0.05765 0.05956 0.06400 0.06990 Alpha virt. eigenvalues -- 0.07135 0.08902 0.08963 0.09245 0.09447 Alpha virt. eigenvalues -- 0.09526 0.10526 0.11814 0.12285 0.14891 Alpha virt. eigenvalues -- 0.15077 0.15308 0.15961 0.16565 0.17148 Alpha virt. eigenvalues -- 0.17699 0.17802 0.18755 0.19159 0.19571 Alpha virt. eigenvalues -- 0.21105 0.21362 0.22702 0.22879 0.22957 Alpha virt. eigenvalues -- 0.24104 0.24473 0.24486 0.24851 0.25049 Alpha virt. eigenvalues -- 0.25499 0.25594 0.26244 0.27282 0.27943 Alpha virt. eigenvalues -- 0.28114 0.28240 0.29007 0.29189 0.29590 Alpha virt. eigenvalues -- 0.30550 0.30832 0.30937 0.31190 0.32942 Alpha virt. eigenvalues -- 0.33383 0.33611 0.33693 0.34343 0.34453 Alpha virt. eigenvalues -- 0.35541 0.35998 0.36744 0.37318 0.37495 Alpha virt. eigenvalues -- 0.37917 0.38390 0.40171 0.40989 0.41732 Alpha virt. eigenvalues -- 0.42317 0.42656 0.42998 0.43505 0.44074 Alpha virt. eigenvalues -- 0.44184 0.45300 0.45711 0.46066 0.46751 Alpha virt. eigenvalues -- 0.47114 0.47859 0.48547 0.49138 0.49315 Alpha virt. eigenvalues -- 0.49479 0.49920 0.50184 0.50992 0.51834 Alpha virt. eigenvalues -- 0.52864 0.53065 0.54147 0.54515 0.54815 Alpha virt. eigenvalues -- 0.54925 0.55253 0.56570 0.56660 0.56778 Alpha virt. eigenvalues -- 0.58444 0.58940 0.59833 0.60049 0.60324 Alpha virt. eigenvalues -- 0.60782 0.60857 0.61249 0.62111 0.62528 Alpha virt. eigenvalues -- 0.62612 0.63102 0.64313 0.64885 0.65143 Alpha virt. eigenvalues -- 0.65586 0.66747 0.67541 0.68590 0.69066 Alpha virt. eigenvalues -- 0.69777 0.70492 0.71739 0.73131 0.73791 Alpha virt. eigenvalues -- 0.74423 0.74944 0.76659 0.77889 0.79080 Alpha virt. eigenvalues -- 0.79537 0.80687 0.81611 0.83466 0.83679 Alpha virt. eigenvalues -- 0.84610 0.84777 0.85561 0.87961 0.89006 Alpha virt. eigenvalues -- 0.89778 0.90511 0.92198 0.92889 0.93004 Alpha virt. eigenvalues -- 0.93336 0.93947 0.94376 0.94901 0.95440 Alpha virt. eigenvalues -- 0.98358 0.98954 0.99147 0.99883 1.01169 Alpha virt. eigenvalues -- 1.02175 1.02994 1.04852 1.05518 1.06251 Alpha virt. eigenvalues -- 1.06452 1.07383 1.08495 1.08792 1.10259 Alpha virt. eigenvalues -- 1.10900 1.11764 1.12438 1.12687 1.13957 Alpha virt. eigenvalues -- 1.14434 1.15094 1.15749 1.16314 1.18062 Alpha virt. eigenvalues -- 1.20072 1.20332 1.21377 1.23462 1.24924 Alpha virt. eigenvalues -- 1.25372 1.26017 1.26220 1.26980 1.27502 Alpha virt. eigenvalues -- 1.27544 1.29632 1.30257 1.32603 1.33962 Alpha virt. eigenvalues -- 1.35221 1.35542 1.35816 1.36252 1.36593 Alpha virt. eigenvalues -- 1.39295 1.39369 1.39676 1.40299 1.40779 Alpha virt. eigenvalues -- 1.42071 1.42228 1.42492 1.42840 1.44653 Alpha virt. eigenvalues -- 1.45377 1.46059 1.46677 1.47491 1.48200 Alpha virt. eigenvalues -- 1.49355 1.49420 1.51056 1.51475 1.51917 Alpha virt. eigenvalues -- 1.52595 1.53929 1.54277 1.54566 1.55982 Alpha virt. eigenvalues -- 1.56023 1.57152 1.57780 1.58382 1.60442 Alpha virt. eigenvalues -- 1.60889 1.60959 1.62503 1.63129 1.63894 Alpha virt. eigenvalues -- 1.65110 1.65267 1.65720 1.66413 1.66992 Alpha virt. eigenvalues -- 1.67501 1.67914 1.68327 1.69841 1.70268 Alpha virt. eigenvalues -- 1.70473 1.71195 1.71338 1.72602 1.72779 Alpha virt. eigenvalues -- 1.73040 1.73200 1.73476 1.73950 1.74467 Alpha virt. eigenvalues -- 1.75568 1.76022 1.76421 1.76638 1.77679 Alpha virt. eigenvalues -- 1.78579 1.79148 1.79505 1.81462 1.81485 Alpha virt. eigenvalues -- 1.82410 1.83544 1.84407 1.85170 1.86118 Alpha virt. eigenvalues -- 1.86362 1.87600 1.88276 1.89808 1.90350 Alpha virt. eigenvalues -- 1.90925 1.92618 1.92904 1.93612 1.93820 Alpha virt. eigenvalues -- 1.93999 1.94932 1.96884 1.98075 1.98417 Alpha virt. eigenvalues -- 1.98876 1.99497 1.99728 2.01029 2.01782 Alpha virt. eigenvalues -- 2.03870 2.04654 2.05092 2.05836 2.06266 Alpha virt. eigenvalues -- 2.07219 2.08089 2.08470 2.10455 2.11484 Alpha virt. eigenvalues -- 2.12037 2.12571 2.13627 2.13778 2.14386 Alpha virt. eigenvalues -- 2.16015 2.17003 2.18985 2.19753 2.20947 Alpha virt. eigenvalues -- 2.21575 2.22274 2.23135 2.23334 2.25114 Alpha virt. eigenvalues -- 2.25644 2.27931 2.30100 2.31942 2.33474 Alpha virt. eigenvalues -- 2.33994 2.35776 2.36153 2.38082 2.38644 Alpha virt. eigenvalues -- 2.39505 2.41356 2.41890 2.42604 2.43537 Alpha virt. eigenvalues -- 2.44326 2.47076 2.47419 2.48313 2.50795 Alpha virt. eigenvalues -- 2.51922 2.52211 2.53284 2.56298 2.57308 Alpha virt. eigenvalues -- 2.59990 2.60264 2.60363 2.61876 2.62897 Alpha virt. eigenvalues -- 2.64680 2.65412 2.66691 2.66921 2.67240 Alpha virt. eigenvalues -- 2.68694 2.69061 2.69962 2.70403 2.71035 Alpha virt. eigenvalues -- 2.72531 2.72850 2.74106 2.75290 2.76552 Alpha virt. eigenvalues -- 2.78852 2.80683 2.81932 2.81972 2.83159 Alpha virt. eigenvalues -- 2.84063 2.87539 2.89815 2.90581 2.92294 Alpha virt. eigenvalues -- 2.94313 2.97367 2.97893 2.98683 2.99468 Alpha virt. eigenvalues -- 3.00533 3.00769 3.01737 3.02357 3.02439 Alpha virt. eigenvalues -- 3.04009 3.05274 3.06155 3.07245 3.07672 Alpha virt. eigenvalues -- 3.08268 3.09839 3.11655 3.13233 3.14881 Alpha virt. eigenvalues -- 3.18749 3.21216 3.22513 3.23349 3.29124 Alpha virt. eigenvalues -- 3.30034 3.31210 3.31796 3.33046 3.33811 Alpha virt. eigenvalues -- 3.34917 3.35937 3.37549 3.37683 3.38618 Alpha virt. eigenvalues -- 3.38868 3.41380 3.41587 3.42162 3.42815 Alpha virt. eigenvalues -- 3.44605 3.46399 3.47729 3.48686 3.48864 Alpha virt. eigenvalues -- 3.49808 3.51000 3.51508 3.52354 3.54153 Alpha virt. eigenvalues -- 3.54943 3.55449 3.57069 3.58527 3.58908 Alpha virt. eigenvalues -- 3.59391 3.59556 3.60548 3.60855 3.62645 Alpha virt. eigenvalues -- 3.63023 3.64344 3.64887 3.65558 3.66415 Alpha virt. eigenvalues -- 3.67137 3.68256 3.68443 3.69810 3.71134 Alpha virt. eigenvalues -- 3.71206 3.72568 3.76711 3.77465 3.77644 Alpha virt. eigenvalues -- 3.78085 3.78955 3.79460 3.80169 3.81644 Alpha virt. eigenvalues -- 3.81906 3.82589 3.83061 3.83677 3.85320 Alpha virt. eigenvalues -- 3.85540 3.87231 3.89672 3.92482 3.95598 Alpha virt. eigenvalues -- 3.96504 3.96842 3.97236 3.99006 3.99981 Alpha virt. eigenvalues -- 4.00708 4.01086 4.05453 4.08534 4.08629 Alpha virt. eigenvalues -- 4.09898 4.11366 4.14299 4.16985 4.18355 Alpha virt. eigenvalues -- 4.19132 4.19683 4.20430 4.21109 4.22237 Alpha virt. eigenvalues -- 4.22907 4.23548 4.24766 4.25969 4.27770 Alpha virt. eigenvalues -- 4.29897 4.32278 4.33190 4.34637 4.43488 Alpha virt. eigenvalues -- 4.48755 4.51538 4.52161 4.53483 4.53614 Alpha virt. eigenvalues -- 4.54446 4.55977 4.56111 4.56623 4.57008 Alpha virt. eigenvalues -- 4.57771 4.58525 4.58899 4.59357 4.60029 Alpha virt. eigenvalues -- 4.61542 4.62387 4.67760 4.68072 4.68525 Alpha virt. eigenvalues -- 4.69881 4.71243 4.71494 4.74365 4.75461 Alpha virt. eigenvalues -- 4.75774 4.78034 4.78679 4.79977 4.81542 Alpha virt. eigenvalues -- 4.88036 4.88294 4.88936 4.92429 4.92787 Alpha virt. eigenvalues -- 4.94676 4.96402 4.98222 4.99174 5.06125 Alpha virt. eigenvalues -- 5.07936 5.10193 5.15471 5.18588 5.19416 Alpha virt. eigenvalues -- 5.19663 5.20310 5.20972 5.21278 5.23402 Alpha virt. eigenvalues -- 5.24471 5.25749 5.26009 5.28012 5.28860 Alpha virt. eigenvalues -- 5.29428 5.29944 5.34321 5.36279 5.60356 Alpha virt. eigenvalues -- 5.61198 5.61414 5.63091 5.63859 5.64789 Alpha virt. eigenvalues -- 5.64943 5.66599 5.71090 5.72091 5.72825 Alpha virt. eigenvalues -- 5.73206 5.74856 5.75288 5.76381 5.77048 Alpha virt. eigenvalues -- 5.78130 5.80143 5.84734 5.92827 6.10111 Alpha virt. eigenvalues -- 6.10843 6.12782 6.14949 6.30369 6.31722 Alpha virt. eigenvalues -- 6.33691 6.34472 6.37863 6.38264 6.39288 Alpha virt. eigenvalues -- 6.43743 6.95060 6.95569 6.98858 7.00351 Alpha virt. eigenvalues -- 7.01640 7.01756 7.03277 7.05657 7.06254 Alpha virt. eigenvalues -- 7.06508 7.07182 7.08157 7.08947 7.10117 Alpha virt. eigenvalues -- 7.12914 7.13366 7.14043 7.14178 7.15470 Alpha virt. eigenvalues -- 7.16488 7.18459 7.19999 7.24612 7.27799 Alpha virt. eigenvalues -- 7.28042 7.33017 7.33200 9.18389 9.22160 Alpha virt. eigenvalues -- 9.32135 9.33092 9.34495 9.39658 9.42383 Alpha virt. eigenvalues -- 9.47629 9.54325 9.67871 9.71748 9.74007 Alpha virt. eigenvalues -- 9.74261 9.84662 10.00871 19.18811 19.31630 Alpha virt. eigenvalues -- 19.35307 19.63377 19.67934 23.37946 23.43548 Alpha virt. eigenvalues -- 23.50610 23.51116 23.55669 23.58459 23.92117 Alpha virt. eigenvalues -- 23.92967 23.96036 23.97414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205617 0.271040 0.107535 -0.184621 0.411678 0.001930 2 C 0.271040 5.360703 0.202969 0.102787 -0.043174 -0.002342 3 C 0.107535 0.202969 5.379285 0.261723 -0.075614 0.001743 4 C -0.184621 0.102787 0.261723 5.203831 0.443343 0.001929 5 C 0.411678 -0.043174 -0.075614 0.443343 5.289324 -0.003187 6 C 0.001930 -0.002342 0.001743 0.001929 -0.003187 5.179479 7 C -0.003303 0.000172 -0.000636 -0.004735 0.001313 0.356409 8 C -0.008770 0.016301 -0.006371 -0.008432 0.005909 -0.050519 9 C -0.005412 -0.013897 0.020947 -0.012236 0.006392 -0.054753 10 C -0.006449 0.005145 -0.004835 -0.001922 0.000576 0.370434 11 H 0.426270 -0.035385 0.010905 0.002750 -0.036975 0.000278 12 H -0.039160 0.423875 -0.038303 0.013447 0.005745 -0.000083 13 H 0.014138 -0.034176 0.413570 -0.034239 0.003756 0.000350 14 H 0.002707 0.011943 -0.036018 0.424633 -0.038293 0.000159 15 H -0.031808 0.009218 0.010997 -0.035840 0.400603 -0.000461 16 H 0.000082 0.000063 0.000154 0.000011 -0.000718 0.435145 17 H -0.001422 -0.000414 0.000243 0.000040 0.000190 -0.027072 18 H -0.002432 -0.001086 -0.004008 0.000754 0.000330 0.001769 19 H 0.000524 -0.001683 -0.006344 -0.000909 0.000381 0.000335 20 H -0.000000 0.000239 -0.000383 -0.001649 0.000210 -0.030884 21 S 0.003113 -0.030614 -0.008772 0.005395 -0.027547 0.014705 22 S 0.002483 0.002581 0.001591 0.003661 -0.066259 0.005322 23 S 0.001042 -0.000284 -0.000900 0.001225 0.007192 -0.000670 24 S 0.004115 0.001351 0.004584 -0.008937 -0.058352 0.004645 25 S -0.001417 -0.003329 -0.037262 -0.009187 -0.016692 0.007852 26 Sc 0.055603 -0.004874 -0.014336 0.061367 -0.088724 -0.009570 7 8 9 10 11 12 1 C -0.003303 -0.008770 -0.005412 -0.006449 0.426270 -0.039160 2 C 0.000172 0.016301 -0.013897 0.005145 -0.035385 0.423875 3 C -0.000636 -0.006371 0.020947 -0.004835 0.010905 -0.038303 4 C -0.004735 -0.008432 -0.012236 -0.001922 0.002750 0.013447 5 C 0.001313 0.005909 0.006392 0.000576 -0.036975 0.005745 6 C 0.356409 -0.050519 -0.054753 0.370434 0.000278 -0.000083 7 C 5.200001 0.367078 -0.008689 -0.035280 -0.001378 -0.001649 8 C 0.367078 5.096520 0.426702 -0.019007 -0.000164 -0.008179 9 C -0.008689 0.426702 5.085419 0.400581 -0.000493 -0.000172 10 C -0.035280 -0.019007 0.400581 5.144952 0.000177 0.000883 11 H -0.001378 -0.000164 -0.000493 0.000177 0.543647 -0.000111 12 H -0.001649 -0.008179 -0.000172 0.000883 -0.000111 0.549349 13 H 0.000257 -0.000025 -0.003760 -0.003674 -0.000351 -0.001621 14 H 0.000208 -0.000465 0.000047 -0.001397 -0.000476 -0.000360 15 H 0.000082 0.000289 0.000215 0.000105 -0.000628 -0.000477 16 H -0.033585 0.005634 0.003842 -0.031702 0.000004 0.000006 17 H 0.413848 -0.025701 0.007090 0.003572 -0.000133 -0.000341 18 H -0.011978 0.386023 -0.009739 0.004063 -0.000167 -0.001238 19 H 0.006833 -0.019783 0.398134 -0.012691 -0.000007 -0.000128 20 H 0.004008 0.006752 -0.026794 0.421027 0.000006 0.000018 21 S -0.093980 0.001740 0.004216 -0.010595 0.004248 -0.001638 22 S -0.001259 0.001615 -0.001113 -0.000121 0.000867 -0.000069 23 S 0.000000 -0.000252 -0.000103 -0.000019 0.000353 0.000005 24 S 0.000254 -0.001282 0.001389 -0.000837 -0.000244 0.000018 25 S -0.012692 0.003917 -0.001265 -0.075234 -0.000056 0.000335 26 Sc 0.017528 0.007831 0.008500 0.015462 -0.005732 -0.009152 13 14 15 16 17 18 1 C 0.014138 0.002707 -0.031808 0.000082 -0.001422 -0.002432 2 C -0.034176 0.011943 0.009218 0.000063 -0.000414 -0.001086 3 C 0.413570 -0.036018 0.010997 0.000154 0.000243 -0.004008 4 C -0.034239 0.424633 -0.035840 0.000011 0.000040 0.000754 5 C 0.003756 -0.038293 0.400603 -0.000718 0.000190 0.000330 6 C 0.000350 0.000159 -0.000461 0.435145 -0.027072 0.001769 7 C 0.000257 0.000208 0.000082 -0.033585 0.413848 -0.011978 8 C -0.000025 -0.000465 0.000289 0.005634 -0.025701 0.386023 9 C -0.003760 0.000047 0.000215 0.003842 0.007090 -0.009739 10 C -0.003674 -0.001397 0.000105 -0.031702 0.003572 0.004063 11 H -0.000351 -0.000476 -0.000628 0.000004 -0.000133 -0.000167 12 H -0.001621 -0.000360 -0.000477 0.000006 -0.000341 -0.001238 13 H 0.551612 -0.000466 -0.000508 0.000008 0.000012 -0.000226 14 H -0.000466 0.550185 -0.000024 0.000002 0.000006 -0.000000 15 H -0.000508 -0.000024 0.545867 -0.000040 0.000017 -0.000001 16 H 0.000008 0.000002 -0.000040 0.544875 0.000040 -0.000408 17 H 0.000012 0.000006 0.000017 0.000040 0.518021 0.000450 18 H -0.000226 -0.000000 -0.000001 -0.000408 0.000450 0.531275 19 H -0.001643 -0.000123 -0.000003 -0.000453 -0.000340 0.002030 20 H -0.000445 -0.000153 0.000015 0.000589 -0.000416 -0.000343 21 S 0.000341 -0.000168 -0.012426 -0.006967 0.004278 -0.000568 22 S 0.000015 -0.000182 0.016337 0.000415 0.000584 -0.000012 23 S 0.000000 0.000463 -0.000842 -0.000513 -0.000026 0.000002 24 S -0.000074 0.001892 0.016096 0.000543 -0.000031 -0.000001 25 S -0.002575 0.006986 -0.009466 -0.005900 -0.000133 0.000145 26 Sc -0.008339 -0.006159 -0.004044 -0.025474 -0.008915 -0.001330 19 20 21 22 23 24 1 C 0.000524 -0.000000 0.003113 0.002483 0.001042 0.004115 2 C -0.001683 0.000239 -0.030614 0.002581 -0.000284 0.001351 3 C -0.006344 -0.000383 -0.008772 0.001591 -0.000900 0.004584 4 C -0.000909 -0.001649 0.005395 0.003661 0.001225 -0.008937 5 C 0.000381 0.000210 -0.027547 -0.066259 0.007192 -0.058352 6 C 0.000335 -0.030884 0.014705 0.005322 -0.000670 0.004645 7 C 0.006833 0.004008 -0.093980 -0.001259 0.000000 0.000254 8 C -0.019783 0.006752 0.001740 0.001615 -0.000252 -0.001282 9 C 0.398134 -0.026794 0.004216 -0.001113 -0.000103 0.001389 10 C -0.012691 0.421027 -0.010595 -0.000121 -0.000019 -0.000837 11 H -0.000007 0.000006 0.004248 0.000867 0.000353 -0.000244 12 H -0.000128 0.000018 -0.001638 -0.000069 0.000005 0.000018 13 H -0.001643 -0.000445 0.000341 0.000015 0.000000 -0.000074 14 H -0.000123 -0.000153 -0.000168 -0.000182 0.000463 0.001892 15 H -0.000003 0.000015 -0.012426 0.016337 -0.000842 0.016096 16 H -0.000453 0.000589 -0.006967 0.000415 -0.000513 0.000543 17 H -0.000340 -0.000416 0.004278 0.000584 -0.000026 -0.000031 18 H 0.002030 -0.000343 -0.000568 -0.000012 0.000002 -0.000001 19 H 0.531152 0.000218 0.000096 -0.000002 0.000003 -0.000006 20 H 0.000218 0.519344 -0.000093 -0.000020 -0.000030 0.000628 21 S 0.000096 -0.000093 16.244562 0.172633 -0.072200 0.005628 22 S -0.000002 -0.000020 0.172633 15.862846 0.245889 -0.073722 23 S 0.000003 -0.000030 -0.072200 0.245889 15.821304 0.245858 24 S -0.000006 0.000628 0.005628 -0.073722 0.245858 15.857537 25 S -0.000362 0.001210 -0.040140 0.005680 -0.071599 0.176670 26 Sc -0.003828 -0.010288 0.277982 -0.044657 -0.058086 -0.044845 25 26 1 C -0.001417 0.055603 2 C -0.003329 -0.004874 3 C -0.037262 -0.014336 4 C -0.009187 0.061367 5 C -0.016692 -0.088724 6 C 0.007852 -0.009570 7 C -0.012692 0.017528 8 C 0.003917 0.007831 9 C -0.001265 0.008500 10 C -0.075234 0.015462 11 H -0.000056 -0.005732 12 H 0.000335 -0.009152 13 H -0.002575 -0.008339 14 H 0.006986 -0.006159 15 H -0.009466 -0.004044 16 H -0.005900 -0.025474 17 H -0.000133 -0.008915 18 H 0.000145 -0.001330 19 H -0.000362 -0.003828 20 H 0.001210 -0.010288 21 S -0.040140 0.277982 22 S 0.005680 -0.044657 23 S -0.071599 -0.058086 24 S 0.176670 -0.044845 25 S 16.250031 0.271693 26 Sc 0.271693 19.515559 Mulliken charges: 1 1 C -0.223081 2 C -0.237128 3 C -0.182465 4 C -0.224189 5 C -0.121404 6 C -0.202944 7 C -0.158827 8 C -0.177361 9 C -0.225049 10 C -0.163215 11 H 0.092794 12 H 0.109003 13 H 0.108061 14 H 0.085054 15 H 0.096726 16 H 0.114347 17 H 0.116553 18 H 0.106694 19 H 0.108601 20 H 0.117235 21 S -0.433230 22 S -0.135102 23 S -0.117812 24 S -0.132878 25 S -0.437210 26 Sc 1.116828 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130287 2 C -0.128125 3 C -0.074404 4 C -0.139136 5 C -0.024677 6 C -0.088597 7 C -0.042274 8 C -0.070667 9 C -0.116448 10 C -0.045980 21 S -0.433230 22 S -0.135102 23 S -0.117812 24 S -0.132878 25 S -0.437210 26 Sc 1.116828 Electronic spatial extent (au): = 4603.5968 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8057 Y= 2.4505 Z= -0.4868 Tot= 6.3205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -163.1260 YY= -164.7419 ZZ= -162.0107 XY= -0.2492 XZ= 0.1347 YZ= 0.5303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1669 YY= -1.4490 ZZ= 1.2822 XY= -0.2492 XZ= 0.1347 YZ= 0.5303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3337 YYY= -20.7799 ZZZ= -9.1720 XYY= 18.3798 XXY= 27.6764 XXZ= -5.3746 XZZ= -24.7059 YZZ= 13.3727 YYZ= 10.4566 XYZ= -9.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3706.6351 YYYY= -1799.2602 ZZZZ= -1631.9549 XXXY= -92.6673 XXXZ= 18.4065 YYYX= 11.2682 YYYZ= 30.8252 ZZZX= -4.6922 ZZZY= -3.4514 XXYY= -932.4274 XXZZ= -861.7403 YYZZ= -548.8380 XXYZ= 12.9638 YYXZ= 1.7697 ZZXY= 8.1448 N-N= 2.226530289058D+03 E-N=-1.190489475621D+04 KE= 3.129845112919D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30955 LenP2D= 70465. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089813 0.011247136 -0.000971616 2 6 -0.000921330 0.012193812 -0.001467720 3 6 -0.000954730 0.011817690 -0.003138888 4 6 -0.000952422 0.010649678 -0.003359871 5 6 -0.000289929 0.011185236 -0.002085538 6 6 -0.008643704 -0.007449992 0.001291878 7 6 -0.007562964 -0.007320556 0.002334567 8 6 -0.008631276 -0.007830875 0.002438865 9 6 -0.008655149 -0.008327560 0.000673897 10 6 -0.007773037 -0.007593341 0.000690938 11 1 0.000203437 -0.000346870 -0.000213247 12 1 -0.000392934 -0.000485953 -0.000110304 13 1 -0.000418879 -0.000324954 0.000299876 14 1 0.000292037 -0.000260283 0.000227706 15 1 -0.000165946 -0.000598636 0.000108433 16 1 0.000377776 0.000285900 -0.000058139 17 1 0.000286634 -0.000118787 -0.000248264 18 1 -0.000019090 0.000378608 -0.000182357 19 1 0.000073942 0.000431723 0.000012318 20 1 0.000273764 0.000022802 0.000315659 21 16 0.014164789 -0.013684188 -0.018633616 22 16 0.003430838 -0.001491712 -0.001365898 23 16 0.002686665 0.002328047 -0.000503291 24 16 0.003232888 -0.000796951 0.001813325 25 16 0.014280384 -0.005550279 0.022848918 26 21 0.007168049 0.001640304 -0.000717630 ------------------------------------------------------------------- Cartesian Forces: Max 0.022848918 RMS 0.006130219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028679150 RMS 0.003283853 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00686 0.01588 0.01620 0.01758 0.02229 Eigenvalues --- 0.02300 0.02352 0.02381 0.02382 0.02404 Eigenvalues --- 0.02522 0.02615 0.02672 0.02688 0.02734 Eigenvalues --- 0.02752 0.03291 0.03332 0.03343 0.03344 Eigenvalues --- 0.03371 0.03393 0.03405 0.03434 0.04630 Eigenvalues --- 0.04886 0.05096 0.05492 0.05785 0.06633 Eigenvalues --- 0.07267 0.07336 0.07385 0.07462 0.07732 Eigenvalues --- 0.07828 0.07927 0.07932 0.09064 0.09755 Eigenvalues --- 0.10751 0.14234 0.16026 0.17796 0.18161 Eigenvalues --- 0.18380 0.18449 0.20913 0.24797 0.28627 Eigenvalues --- 0.28974 0.29051 0.29359 0.29713 0.30598 Eigenvalues --- 0.30777 0.31193 0.32517 0.32686 0.34281 Eigenvalues --- 0.34334 0.34433 0.34929 0.34948 0.35014 Eigenvalues --- 0.35021 0.35039 0.35145 0.35152 0.35158 Eigenvalues --- 0.35178 0.35477 RFO step: Lambda=-2.93256810D-02 EMin= 6.86243767D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.02699115 RMS(Int)= 0.00012729 Iteration 2 RMS(Cart)= 0.00012858 RMS(Int)= 0.00006727 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67783 -0.00005 0.00000 0.00129 0.00112 2.67895 R2 2.68678 -0.00095 0.00000 0.00093 0.00076 2.68755 R3 2.05641 0.00033 0.00000 0.00051 0.00051 2.05692 R4 4.53784 0.00951 0.00000 0.05821 0.05831 4.59615 R5 2.70392 -0.00198 0.00000 -0.00039 -0.00057 2.70335 R6 2.05440 0.00045 0.00000 0.00070 0.00070 2.05511 R7 4.49375 0.01086 0.00000 0.06364 0.06374 4.55749 R8 2.67748 -0.00005 0.00000 0.00143 0.00127 2.67875 R9 2.05428 0.00048 0.00000 0.00075 0.00075 2.05503 R10 4.49433 0.01086 0.00000 0.06360 0.06370 4.55803 R11 2.68294 -0.00112 0.00000 0.00083 0.00065 2.68359 R12 2.05612 0.00027 0.00000 0.00041 0.00041 2.05653 R13 4.54821 0.00949 0.00000 0.05784 0.05794 4.60615 R14 2.04907 -0.00019 0.00000 -0.00030 -0.00030 2.04878 R15 4.55149 0.00954 0.00000 0.05689 0.05699 4.60849 R16 2.68629 -0.00133 0.00000 0.00050 0.00034 2.68663 R17 2.68953 -0.00091 0.00000 0.00079 0.00062 2.69015 R18 2.05653 0.00008 0.00000 0.00012 0.00012 2.05665 R19 4.53255 0.00959 0.00000 0.05728 0.05738 4.58993 R20 2.68290 -0.00010 0.00000 0.00155 0.00141 2.68430 R21 2.05759 0.00034 0.00000 0.00053 0.00053 2.05812 R22 4.53796 0.00958 0.00000 0.05772 0.05781 4.59577 R23 2.69088 -0.00199 0.00000 -0.00054 -0.00071 2.69017 R24 2.05419 0.00030 0.00000 0.00047 0.00047 2.05466 R25 4.50953 0.01050 0.00000 0.06186 0.06195 4.57148 R26 2.68339 -0.00016 0.00000 0.00136 0.00119 2.68459 R27 2.05388 0.00026 0.00000 0.00040 0.00040 2.05427 R28 4.50804 0.01051 0.00000 0.06195 0.06205 4.57009 R29 2.05791 0.00036 0.00000 0.00056 0.00056 2.05847 R30 4.52712 0.00953 0.00000 0.05784 0.05794 4.58505 R31 3.86806 0.00430 0.00000 0.00797 0.00796 3.87602 R32 4.66715 0.02840 0.00000 0.15492 0.15499 4.82214 R33 3.87415 0.00298 0.00000 0.00735 0.00728 3.88143 R34 3.87447 0.00303 0.00000 0.00742 0.00735 3.88182 R35 3.86872 0.00421 0.00000 0.00778 0.00778 3.87650 R36 4.66057 0.02868 0.00000 0.15569 0.15575 4.81632 A1 1.88299 0.00053 0.00000 0.00059 0.00060 1.88359 A2 2.20532 -0.00021 0.00000 -0.00154 -0.00156 2.20376 A3 2.19425 -0.00031 0.00000 0.00111 0.00110 2.19535 A4 2.07863 -0.00149 0.00000 -0.00493 -0.00488 2.07375 A5 1.88378 -0.00018 0.00000 -0.00007 -0.00007 1.88371 A6 2.20179 0.00033 0.00000 0.00084 0.00083 2.20262 A7 2.19760 -0.00015 0.00000 -0.00079 -0.00078 2.19682 A8 2.09357 -0.00106 0.00000 -0.00403 -0.00398 2.08959 A9 1.88356 -0.00016 0.00000 -0.00014 -0.00015 1.88341 A10 2.20045 -0.00019 0.00000 -0.00097 -0.00096 2.19949 A11 2.19907 0.00035 0.00000 0.00108 0.00107 2.20014 A12 2.09693 -0.00105 0.00000 -0.00388 -0.00382 2.09310 A13 1.88430 0.00057 0.00000 0.00060 0.00061 1.88491 A14 2.20330 -0.00019 0.00000 -0.00143 -0.00145 2.20185 A15 2.19491 -0.00037 0.00000 0.00100 0.00100 2.19591 A16 2.08365 -0.00149 0.00000 -0.00496 -0.00491 2.07873 A17 1.89006 -0.00076 0.00000 -0.00097 -0.00098 1.88909 A18 2.19746 0.00036 0.00000 0.00045 0.00045 2.19791 A19 2.19562 0.00039 0.00000 0.00049 0.00050 2.19612 A20 2.11197 -0.00150 0.00000 -0.00587 -0.00583 2.10614 A21 1.88250 -0.00053 0.00000 -0.00018 -0.00018 1.88231 A22 2.19897 0.00028 0.00000 0.00009 0.00009 2.19906 A23 2.20052 0.00027 0.00000 0.00023 0.00023 2.20075 A24 2.05793 -0.00139 0.00000 -0.00520 -0.00515 2.05277 A25 1.88763 0.00041 0.00000 0.00001 0.00000 1.88763 A26 2.19891 -0.00027 0.00000 0.00140 0.00141 2.20032 A27 2.19655 -0.00013 0.00000 -0.00134 -0.00136 2.19520 A28 2.10014 -0.00136 0.00000 -0.00428 -0.00423 2.09590 A29 1.88388 -0.00009 0.00000 0.00010 0.00010 1.88398 A30 2.19513 0.00024 0.00000 0.00079 0.00078 2.19592 A31 2.20404 -0.00015 0.00000 -0.00094 -0.00094 2.20310 A32 2.10533 -0.00108 0.00000 -0.00375 -0.00370 2.10163 A33 1.88449 -0.00014 0.00000 0.00006 0.00006 1.88454 A34 2.20067 -0.00011 0.00000 -0.00077 -0.00076 2.19991 A35 2.19795 0.00024 0.00000 0.00067 0.00066 2.19861 A36 2.10519 -0.00109 0.00000 -0.00388 -0.00383 2.10136 A37 1.88618 0.00035 0.00000 0.00004 0.00004 1.88623 A38 2.19910 -0.00018 0.00000 0.00145 0.00145 2.20054 A39 2.19778 -0.00016 0.00000 -0.00141 -0.00142 2.19636 A40 2.09236 -0.00138 0.00000 -0.00430 -0.00425 2.08810 A41 1.89712 -0.00171 0.00000 -0.00421 -0.00407 1.89305 A42 1.81746 0.00320 0.00000 0.01436 0.01422 1.83167 A43 1.88376 0.00556 0.00000 0.02426 0.02407 1.90783 A44 1.81914 0.00328 0.00000 0.01447 0.01433 1.83347 A45 1.88606 -0.00180 0.00000 -0.00466 -0.00451 1.88155 A46 1.00547 -0.00297 0.00000 -0.01467 -0.01454 0.99093 A47 0.99904 -0.00300 0.00000 -0.01396 -0.01386 0.98518 A48 2.64632 0.00114 0.00000 0.00372 0.00353 2.64985 A49 2.05760 0.00256 0.00000 0.00926 0.00913 2.06673 A50 1.80816 0.00252 0.00000 0.00768 0.00760 1.81575 A51 2.10358 0.00093 0.00000 -0.00023 -0.00021 2.10337 A52 2.70409 -0.00052 0.00000 -0.00831 -0.00823 2.69586 A53 1.43335 0.00178 0.00000 0.01086 0.01079 1.44413 A54 2.17332 -0.00097 0.00000 -0.00373 -0.00369 2.16963 A55 1.00410 -0.00295 0.00000 -0.01458 -0.01446 0.98964 A56 1.00004 -0.00245 0.00000 -0.01386 -0.01374 0.98630 A57 2.36869 0.00093 0.00000 -0.00110 -0.00111 2.36758 A58 1.85169 0.00237 0.00000 0.00710 0.00703 1.85872 A59 1.36546 0.00350 0.00000 0.01296 0.01283 1.37829 A60 1.51022 0.00245 0.00000 0.00822 0.00818 1.51840 A61 2.10348 0.00092 0.00000 -0.00013 -0.00011 2.10337 A62 1.91431 0.00104 0.00000 0.00703 0.00696 1.92126 A63 2.41585 -0.00106 0.00000 -0.00341 -0.00340 2.41245 A64 0.99963 -0.00248 0.00000 -0.01383 -0.01371 0.98592 A65 2.35545 0.00107 0.00000 -0.00033 -0.00035 2.35510 A66 2.17768 0.00073 0.00000 -0.00094 -0.00090 2.17677 A67 1.57686 0.00218 0.00000 0.00708 0.00706 1.58392 A68 1.36069 0.00350 0.00000 0.01300 0.01288 1.37357 A69 1.79861 0.00255 0.00000 0.00796 0.00788 1.80649 A70 2.43855 -0.00121 0.00000 -0.00399 -0.00397 2.43458 A71 1.86843 0.00116 0.00000 0.00736 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0.00759 0.00755 -0.03222 D99 0.37158 0.00017 0.00000 0.00137 0.00138 0.37297 D100 0.94904 -0.00166 0.00000 -0.00681 -0.00670 0.94234 D101 0.99627 -0.00091 0.00000 -0.00427 -0.00425 0.99201 D102 0.24203 0.00082 0.00000 0.00727 0.00719 0.24922 D103 -2.77685 -0.00008 0.00000 -0.00206 -0.00202 -2.77887 D104 2.78690 0.00045 0.00000 0.00048 0.00047 2.78737 D105 -1.51416 -0.00127 0.00000 -0.00661 -0.00663 -1.52079 D106 2.92521 0.00145 0.00000 0.00865 0.00861 2.93382 D107 0.00422 0.00008 0.00000 -0.00080 -0.00080 0.00343 D108 3.12967 0.00034 0.00000 0.00448 0.00446 3.13412 D109 3.13300 -0.00017 0.00000 -0.00390 -0.00388 3.12912 D110 -0.02474 0.00009 0.00000 0.00138 0.00137 -0.02336 D111 -0.94211 0.00103 0.00000 0.00496 0.00493 -0.93717 D112 -0.83590 0.00162 0.00000 0.00673 0.00663 -0.82927 D113 -0.23711 -0.00045 0.00000 -0.00240 -0.00239 -0.23950 D114 0.12102 -0.00124 0.00000 -0.00765 -0.00760 0.11342 D115 -0.24381 -0.00065 0.00000 -0.00604 -0.00597 -0.24978 D116 2.78138 0.00018 0.00000 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0.01737 0.51935 D135 -2.45743 -0.00028 0.00000 0.00416 0.00425 -2.45318 D136 -3.05547 0.00126 0.00000 0.01191 0.01195 -3.04352 D137 2.87746 0.00260 0.00000 0.01966 0.01961 2.89707 D138 -3.03402 0.00217 0.00000 0.01911 0.01902 -3.01500 D139 -2.37387 -0.00025 0.00000 0.00695 0.00699 -2.36688 D140 -1.07924 0.00055 0.00000 0.01277 0.01275 -1.06650 D141 -1.34351 0.00234 0.00000 0.00204 0.00215 -1.34136 D142 1.35656 -0.00222 0.00000 -0.00129 -0.00140 1.35516 D143 -1.26728 0.00221 0.00000 0.00937 0.00929 -1.25799 D144 -0.37253 -0.00139 0.00000 -0.01597 -0.01591 -0.38844 D145 -1.12198 0.00142 0.00000 -0.00099 -0.00110 -1.12308 D146 -1.45507 0.00147 0.00000 -0.00277 -0.00279 -1.45786 D147 -1.05788 0.00011 0.00000 -0.01097 -0.01090 -1.06878 D148 -0.48123 -0.00119 0.00000 -0.01738 -0.01729 -0.49852 D149 2.48809 0.00018 0.00000 -0.00417 -0.00426 2.48382 D150 2.35794 0.00033 0.00000 -0.00641 -0.00646 2.35148 D151 2.97785 -0.00197 0.00000 -0.01817 -0.01809 2.95976 D152 -2.87581 -0.00265 0.00000 -0.01980 -0.01975 -2.89556 D153 3.09916 -0.00138 0.00000 -0.01252 -0.01255 3.08661 D154 1.08170 -0.00057 0.00000 -0.01261 -0.01259 1.06911 Item Value Threshold Converged? Maximum Force 0.028679 0.000450 NO RMS Force 0.003284 0.000300 NO Maximum Displacement 0.130937 0.001800 NO RMS Displacement 0.027029 0.001200 NO Predicted change in Energy=-1.370207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688396 1.912647 -1.560880 2 6 0 -2.019984 1.943986 -1.075502 3 6 0 -1.970909 2.218763 0.327553 4 6 0 -0.609650 2.360700 0.696644 5 6 0 0.182893 2.162150 -0.464875 6 6 0 -1.594094 -2.233655 0.492882 7 6 0 -2.148509 -1.923500 -0.778994 8 6 0 -3.107156 -0.890037 -0.603803 9 6 0 -3.156850 -0.568226 0.782031 10 6 0 -2.224860 -1.399723 1.458919 11 1 0 -0.380663 1.702814 -2.583644 12 1 0 -2.921998 1.795251 -1.664515 13 1 0 -2.827517 2.318820 0.989986 14 1 0 -0.233026 2.554102 1.699180 15 1 0 1.265263 2.205584 -0.509668 16 1 0 -0.795444 -2.947413 0.685700 17 1 0 -1.880321 -2.389289 -1.726243 18 1 0 -3.709264 -0.440776 -1.389809 19 1 0 -3.805240 0.171992 1.243981 20 1 0 -2.022073 -1.390969 2.529137 21 16 0 0.585481 -1.124641 -1.666176 22 16 0 2.388994 -0.147832 -1.680149 23 16 0 3.250374 -0.599929 0.128826 24 16 0 2.366759 0.526044 1.602266 25 16 0 0.571763 -0.395345 1.972512 26 21 0 -0.960059 0.055587 -0.013941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417639 0.000000 3 C 2.303199 1.430550 0.000000 4 C 2.302905 2.302867 1.417534 0.000000 5 C 1.422190 2.296330 2.295650 1.420096 0.000000 6 C 4.714875 4.482621 4.471392 4.703058 4.837156 7 C 4.178432 3.880964 4.291192 4.785391 4.714514 8 C 3.823798 3.071828 3.438476 4.300697 4.489941 9 C 4.211559 3.324771 3.062730 3.882542 4.490391 10 C 4.738323 4.200673 3.799727 4.163022 4.710116 11 H 1.088474 2.240543 3.357105 3.353437 2.240037 12 H 2.239085 1.087515 2.247725 3.352874 3.348747 13 H 3.353764 2.249189 1.087477 2.237574 3.347198 14 H 3.353627 3.356236 2.239208 1.088268 2.238247 15 H 2.237776 3.343868 3.342742 2.234849 1.084167 16 H 5.355256 5.341078 5.310307 5.311375 5.328095 17 H 4.467067 4.384090 5.045833 5.481550 5.153980 18 H 3.833211 2.939310 3.611697 4.670028 4.772799 19 H 4.540027 3.421564 2.897220 3.911754 4.773481 20 H 5.424095 4.910738 4.228446 4.407719 5.143018 21 S 3.295295 4.068639 4.657085 4.377084 3.522527 22 S 3.705419 4.917356 5.351672 4.575341 3.417571 23 S 4.968104 5.974830 5.936861 4.897707 4.170252 24 S 4.611088 5.331465 4.827583 3.611803 3.423329 25 S 4.404508 4.634654 4.000580 3.258736 3.554273 26 Sc 2.432179 2.411722 2.412005 2.437472 2.438707 6 7 8 9 10 6 C 0.000000 7 C 1.421704 0.000000 8 C 2.301604 1.420472 0.000000 9 C 2.302057 2.300069 1.423576 0.000000 10 C 1.423564 2.299658 2.300662 1.420623 0.000000 11 H 5.141325 4.419524 4.251636 4.918599 5.419328 12 H 4.759178 3.900197 2.893123 3.409805 4.522135 13 H 4.742729 4.646248 3.593762 2.913201 3.796138 14 H 5.121550 5.464370 5.042464 4.374796 4.433718 15 H 5.374744 5.364300 5.358151 5.377508 5.390226 16 H 1.088334 2.241543 3.352555 3.353513 2.244201 17 H 2.242914 1.089112 2.238918 3.352199 3.353089 18 H 3.351549 2.237749 1.087279 2.244614 3.352355 19 H 3.352678 3.350861 2.242662 1.087074 2.239216 20 H 2.244910 3.353105 3.353156 2.239867 1.089297 21 S 3.262207 2.983282 3.849577 4.506480 4.211877 22 S 4.993767 4.955200 5.649518 6.082388 5.719145 23 S 5.125473 5.632399 6.406176 6.440513 5.690958 24 S 4.953285 5.662006 6.069248 5.690384 4.981173 25 S 3.203065 4.160040 4.518469 3.917868 3.015568 26 Sc 2.428888 2.431975 2.419125 2.418389 2.426306 11 12 13 14 15 11 H 0.000000 12 H 2.704021 0.000000 13 H 4.374631 2.707292 0.000000 14 H 4.369104 4.372742 2.699944 0.000000 15 H 2.695037 4.362935 4.360348 2.691718 0.000000 16 H 5.699585 5.704262 5.652886 5.622288 5.677042 17 H 4.441782 4.312688 5.517371 6.235721 5.699791 18 H 4.135192 2.386434 3.749169 5.531308 5.702963 19 H 5.359278 3.445930 2.372621 4.317681 5.737664 20 H 6.197278 5.343087 4.096372 4.410566 5.742483 21 S 3.125650 4.563791 5.528217 5.052596 3.590267 22 S 3.451405 5.655303 6.358143 5.059180 2.858560 23 S 5.083754 6.859384 6.797165 4.954594 3.495604 24 S 5.143438 6.344580 5.528963 3.298680 2.914518 25 S 5.105678 5.498459 4.459502 3.069468 3.661556 26 Sc 3.106837 3.098392 3.101209 3.115435 3.133735 16 17 18 19 20 16 H 0.000000 17 H 2.702948 0.000000 18 H 4.368216 2.693497 0.000000 19 H 4.370496 4.368948 2.705835 0.000000 20 H 2.706547 4.373214 4.371226 2.697065 0.000000 21 S 3.280362 2.771845 4.357624 5.424823 4.946809 22 S 4.855465 4.822168 6.112190 6.857212 6.222619 23 S 4.710567 5.741701 7.125177 7.184784 5.846874 24 S 4.785867 6.133175 6.841440 6.192519 4.878101 25 S 3.168311 4.865113 5.443754 4.473342 2.833563 26 Sc 3.087815 3.123504 3.114083 3.113032 3.112498 21 22 23 24 25 21 S 0.000000 22 S 2.051099 0.000000 23 S 3.255612 2.053962 0.000000 24 S 4.071907 3.350948 2.054171 0.000000 25 S 3.711080 4.087239 3.258219 2.051353 0.000000 26 Sc 2.551767 3.746170 4.263547 3.728428 2.548689 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738116 1.970149 -1.492262 2 6 0 -2.069065 1.972272 -1.004132 3 6 0 -2.019936 2.197269 0.407758 4 6 0 -0.659335 2.338099 0.779692 5 6 0 0.132872 2.188177 -0.389327 6 6 0 -1.603357 -2.254672 0.413595 7 6 0 -2.162760 -1.904320 -0.845596 8 6 0 -3.130221 -0.886360 -0.632250 9 6 0 -3.180304 -0.614629 0.764254 10 6 0 -2.239775 -1.461383 1.409687 11 1 0 -0.430352 1.799677 -2.522309 12 1 0 -2.970770 1.836590 -1.596760 13 1 0 -2.876219 2.265990 1.074589 14 1 0 -0.282660 2.498981 1.787938 15 1 0 1.214733 2.242840 -0.434122 16 1 0 -0.798067 -2.967695 0.579662 17 1 0 -1.892135 -2.333622 -1.809249 18 1 0 -3.737685 -0.414748 -1.400848 19 1 0 -3.834412 0.102827 1.253262 20 1 0 -2.035172 -1.488988 2.479239 21 16 0 0.562458 -1.049961 -1.707704 22 16 0 2.357209 -0.057216 -1.689453 23 16 0 3.225778 -0.565826 0.100983 24 16 0 2.334832 0.498956 1.614942 25 16 0 0.548739 -0.451036 1.954702 26 21 0 -0.990550 0.056755 -0.012163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4896871 0.2783737 0.2774065 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2195.0013358586 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30836 LenP2D= 70012. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.70D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.017833 -0.000649 -0.003735 Ang= -2.09 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15472323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1614. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1239 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1614. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1241 351. Error on total polarization charges = 0.02583 SCF Done: E(RMN15L) = -3138.68094643 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0029 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30836 LenP2D= 70012. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722894 0.008320801 -0.000261700 2 6 -0.000512111 0.008871448 -0.000096924 3 6 -0.000605710 0.008179637 -0.003083189 4 6 -0.000726305 0.007609656 -0.002814274 5 6 -0.000830146 0.007823476 -0.001550588 6 6 -0.006860772 -0.004746422 0.000837795 7 6 -0.005649398 -0.005140015 0.002171861 8 6 -0.005804481 -0.005991021 0.001974525 9 6 -0.005699972 -0.006380199 0.000458731 10 6 -0.005778262 -0.005616676 -0.000118792 11 1 0.000379212 -0.000544696 -0.000140128 12 1 -0.000418259 -0.000824373 -0.000153062 13 1 -0.000449806 -0.000618427 0.000425175 14 1 0.000527317 -0.000535936 0.000340840 15 1 0.001105682 -0.001252034 0.000189166 16 1 0.000500688 0.000205722 0.000040205 17 1 0.000805111 0.000091458 -0.000265281 18 1 0.000086027 0.000705160 -0.000367364 19 1 0.000186138 0.000848150 0.000106046 20 1 0.000750566 0.000176587 0.000247423 21 16 0.007202967 -0.006829937 -0.009552418 22 16 0.000435995 0.000093744 0.001256141 23 16 0.001903850 0.000787275 -0.000158695 24 16 0.000319994 -0.000359486 -0.001218262 25 16 0.007497604 -0.002690220 0.011451326 26 21 0.012356966 -0.002183673 0.000281444 ------------------------------------------------------------------- Cartesian Forces: Max 0.012356966 RMS 0.004018848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013580525 RMS 0.001887722 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.33D-02 DEPred=-1.37D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5444D-01 Trust test= 9.71D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.566 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.88682. Iteration 1 RMS(Cart)= 0.04552975 RMS(Int)= 0.00753074 Iteration 2 RMS(Cart)= 0.00839197 RMS(Int)= 0.00036037 Iteration 3 RMS(Cart)= 0.00002841 RMS(Int)= 0.00035914 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67895 0.00009 0.00210 0.00000 0.00119 2.68014 R2 2.68755 -0.00087 0.00144 0.00000 0.00057 2.68812 R3 2.05692 0.00035 0.00096 0.00000 0.00096 2.05788 R4 4.59615 0.00644 0.11003 0.00000 0.11055 4.70670 R5 2.70335 -0.00187 -0.00108 0.00000 -0.00202 2.70133 R6 2.05511 0.00055 0.00133 0.00000 0.00133 2.05643 R7 4.55749 0.00740 0.12027 0.00000 0.12078 4.67827 R8 2.67875 0.00011 0.00240 0.00000 0.00155 2.68031 R9 2.05503 0.00055 0.00141 0.00000 0.00141 2.05645 R10 4.55803 0.00735 0.12019 0.00000 0.12069 4.67872 R11 2.68359 -0.00087 0.00123 0.00000 0.00026 2.68386 R12 2.05653 0.00039 0.00078 0.00000 0.00078 2.05731 R13 4.60615 0.00630 0.10933 0.00000 0.10986 4.71601 R14 2.04878 0.00104 -0.00056 0.00000 -0.00056 2.04822 R15 4.60849 0.00633 0.10754 0.00000 0.10807 4.71656 R16 2.68663 -0.00125 0.00064 0.00000 -0.00019 2.68644 R17 2.69015 -0.00108 0.00117 0.00000 0.00023 2.69038 R18 2.05665 0.00024 0.00024 0.00000 0.00024 2.05689 R19 4.58993 0.00669 0.10826 0.00000 0.10879 4.69872 R20 2.68430 -0.00032 0.00265 0.00000 0.00187 2.68617 R21 2.05812 0.00040 0.00100 0.00000 0.00100 2.05913 R22 4.59577 0.00656 0.10908 0.00000 0.10954 4.70530 R23 2.69017 -0.00136 -0.00134 0.00000 -0.00225 2.68792 R24 2.05466 0.00051 0.00088 0.00000 0.00088 2.05554 R25 4.57148 0.00706 0.11689 0.00000 0.11736 4.68885 R26 2.68459 -0.00041 0.00225 0.00000 0.00139 2.68598 R27 2.05427 0.00051 0.00075 0.00000 0.00075 2.05502 R28 4.57009 0.00705 0.11708 0.00000 0.11759 4.68768 R29 2.05847 0.00038 0.00106 0.00000 0.00106 2.05953 R30 4.58505 0.00657 0.10932 0.00000 0.10983 4.69488 R31 3.87602 0.00147 0.01501 0.00000 0.01496 3.89097 R32 4.82214 0.01344 0.29244 0.00000 0.29278 5.11492 R33 3.88143 0.00036 0.01373 0.00000 0.01332 3.89475 R34 3.88182 0.00034 0.01386 0.00000 0.01347 3.89529 R35 3.87650 0.00137 0.01467 0.00000 0.01462 3.89111 R36 4.81632 0.01358 0.29388 0.00000 0.29423 5.11055 A1 1.88359 0.00045 0.00113 0.00000 0.00118 1.88476 A2 2.20376 -0.00007 -0.00294 0.00000 -0.00302 2.20074 A3 2.19535 -0.00038 0.00208 0.00000 0.00206 2.19741 A4 2.07375 -0.00123 -0.00920 0.00000 -0.00893 2.06482 A5 1.88371 -0.00012 -0.00013 0.00000 -0.00016 1.88354 A6 2.20262 0.00023 0.00157 0.00000 0.00150 2.20412 A7 2.19682 -0.00011 -0.00147 0.00000 -0.00140 2.19542 A8 2.08959 -0.00091 -0.00750 0.00000 -0.00722 2.08238 A9 1.88341 -0.00012 -0.00027 0.00000 -0.00028 1.88313 A10 2.19949 -0.00012 -0.00182 0.00000 -0.00178 2.19772 A11 2.20014 0.00024 0.00201 0.00000 0.00196 2.20210 A12 2.09310 -0.00091 -0.00722 0.00000 -0.00693 2.08617 A13 1.88491 0.00044 0.00115 0.00000 0.00118 1.88609 A14 2.20185 -0.00005 -0.00274 0.00000 -0.00284 2.19901 A15 2.19591 -0.00040 0.00189 0.00000 0.00190 2.19781 A16 2.07873 -0.00128 -0.00927 0.00000 -0.00900 2.06973 A17 1.88909 -0.00065 -0.00184 0.00000 -0.00189 1.88719 A18 2.19791 0.00033 0.00085 0.00000 0.00087 2.19878 A19 2.19612 0.00032 0.00093 0.00000 0.00095 2.19706 A20 2.10614 -0.00138 -0.01099 0.00000 -0.01074 2.09541 A21 1.88231 -0.00023 -0.00035 0.00000 -0.00035 1.88196 A22 2.19906 0.00011 0.00017 0.00000 0.00016 2.19921 A23 2.20075 0.00012 0.00044 0.00000 0.00043 2.20119 A24 2.05277 -0.00108 -0.00972 0.00000 -0.00945 2.04332 A25 1.88763 0.00024 0.00001 0.00000 -0.00002 1.88761 A26 2.20032 -0.00018 0.00266 0.00000 0.00271 2.20303 A27 2.19520 -0.00006 -0.00256 0.00000 -0.00265 2.19255 A28 2.09590 -0.00118 -0.00798 0.00000 -0.00773 2.08817 A29 1.88398 -0.00012 0.00019 0.00000 0.00019 1.88417 A30 2.19592 0.00016 0.00148 0.00000 0.00143 2.19734 A31 2.20310 -0.00005 -0.00177 0.00000 -0.00175 2.20136 A32 2.10163 -0.00102 -0.00698 0.00000 -0.00670 2.09493 A33 1.88454 -0.00014 0.00011 0.00000 0.00009 1.88464 A34 2.19991 -0.00003 -0.00143 0.00000 -0.00139 2.19852 A35 2.19861 0.00017 0.00125 0.00000 0.00120 2.19980 A36 2.10136 -0.00104 -0.00722 0.00000 -0.00694 2.09443 A37 1.88623 0.00025 0.00008 0.00000 0.00012 1.88635 A38 2.20054 -0.00016 0.00273 0.00000 0.00268 2.20322 A39 2.19636 -0.00008 -0.00268 0.00000 -0.00274 2.19361 A40 2.08810 -0.00117 -0.00803 0.00000 -0.00776 2.08035 A41 1.89305 -0.00245 -0.00768 0.00000 -0.00690 1.88615 A42 1.83167 0.00311 0.02682 0.00000 0.02602 1.85770 A43 1.90783 -0.00013 0.04542 0.00000 0.04442 1.95225 A44 1.83347 0.00307 0.02703 0.00000 0.02625 1.85971 A45 1.88155 -0.00244 -0.00852 0.00000 -0.00771 1.87383 A46 0.99093 -0.00203 -0.02743 0.00000 -0.02675 0.96419 A47 0.98518 -0.00208 -0.02615 0.00000 -0.02558 0.95960 A48 2.64985 0.00080 0.00666 0.00000 0.00563 2.65548 A49 2.06673 0.00184 0.01722 0.00000 0.01648 2.08320 A50 1.81575 0.00183 0.01433 0.00000 0.01389 1.82964 A51 2.10337 0.00079 -0.00040 0.00000 -0.00029 2.10308 A52 2.69586 -0.00024 -0.01554 0.00000 -0.01512 2.68073 A53 1.44413 0.00084 0.02035 0.00000 0.01993 1.46406 A54 2.16963 -0.00086 -0.00696 0.00000 -0.00672 2.16291 A55 0.98964 -0.00201 -0.02727 0.00000 -0.02658 0.96306 A56 0.98630 -0.00159 -0.02592 0.00000 -0.02528 0.96102 A57 2.36758 0.00064 -0.00209 0.00000 -0.00216 2.36543 A58 1.85872 0.00172 0.01326 0.00000 0.01286 1.87158 A59 1.37829 0.00248 0.02421 0.00000 0.02352 1.40181 A60 1.51840 0.00177 0.01544 0.00000 0.01519 1.53359 A61 2.10337 0.00069 -0.00021 0.00000 -0.00011 2.10326 A62 1.92126 0.00031 0.01312 0.00000 0.01273 1.93399 A63 2.41245 -0.00117 -0.00641 0.00000 -0.00635 2.40610 A64 0.98592 -0.00158 -0.02588 0.00000 -0.02525 0.96067 A65 2.35510 0.00071 -0.00067 0.00000 -0.00082 2.35428 A66 2.17677 0.00056 -0.00171 0.00000 -0.00154 2.17523 A67 1.58392 0.00157 0.01332 0.00000 0.01317 1.59709 A68 1.37357 0.00247 0.02430 0.00000 0.02361 1.39718 A69 1.80649 0.00183 0.01487 0.00000 0.01441 1.82090 A70 2.43458 -0.00120 -0.00750 0.00000 -0.00739 2.42719 A71 1.87571 0.00038 0.01373 0.00000 0.01330 1.88901 A72 2.62200 0.00094 0.00932 0.00000 0.00823 2.63023 A73 2.76944 -0.00034 -0.01672 0.00000 -0.01624 2.75321 A74 2.17529 0.00065 -0.00197 0.00000 -0.00181 2.17349 A75 1.85311 0.00172 0.01300 0.00000 0.01263 1.86574 A76 2.05467 0.00185 0.01747 0.00000 0.01673 2.07140 A77 2.14015 -0.00077 -0.00650 0.00000 -0.00628 2.13386 A78 1.42397 0.00083 0.02005 0.00000 0.01962 1.44359 A79 2.63377 0.00093 0.00874 0.00000 0.00770 2.64146 A80 2.35822 0.00091 -0.00072 0.00000 -0.00085 2.35737 A81 2.35944 0.00088 -0.00163 0.00000 -0.00171 2.35774 A82 2.63555 0.00089 0.00681 0.00000 0.00583 2.64138 A83 1.56673 0.00018 0.00867 0.00000 0.00865 1.57538 A84 1.58606 0.00012 0.00798 0.00000 0.00796 1.59402 A85 0.98936 -0.00184 -0.02623 0.00000 -0.02558 0.96378 A86 0.98973 -0.00182 -0.02621 0.00000 -0.02557 0.96416 A87 1.42760 0.00046 0.00933 0.00000 0.00938 1.43697 A88 1.39743 0.00058 0.01058 0.00000 0.01057 1.40801 A89 0.98811 -0.00198 -0.02663 0.00000 -0.02595 0.96216 A90 0.98617 -0.00209 -0.02571 0.00000 -0.02512 0.96105 A91 1.28274 0.00099 0.02102 0.00000 0.02059 1.30333 A92 1.97677 -0.00056 -0.00519 0.00000 -0.00492 1.97185 A93 0.98949 -0.00202 -0.02683 0.00000 -0.02616 0.96333 A94 1.77103 0.00025 0.01280 0.00000 0.01248 1.78351 A95 2.28408 -0.00102 -0.00702 0.00000 -0.00683 2.27726 A96 2.27049 -0.00100 -0.00592 0.00000 -0.00577 2.26472 A97 1.81707 0.00019 0.01164 0.00000 0.01135 1.82842 A98 2.01680 -0.00065 -0.00599 0.00000 -0.00570 2.01110 A99 1.30161 0.00100 0.02113 0.00000 0.02072 1.32233 A100 1.62963 -0.00052 -0.02711 0.00000 -0.02698 1.60265 A101 3.35388 -0.00095 -0.02801 0.00000 -0.02744 3.32645 A102 3.04921 0.00051 0.01485 0.00000 0.01429 3.06350 D1 0.00326 0.00017 -0.00075 0.00000 -0.00074 0.00252 D2 3.13562 0.00030 -0.00580 0.00000 -0.00568 3.12993 D3 3.11280 -0.00008 0.00776 0.00000 0.00763 3.12043 D4 -0.03802 0.00005 0.00270 0.00000 0.00269 -0.03534 D5 -0.00962 -0.00024 0.00151 0.00000 0.00149 -0.00812 D6 -3.13924 -0.00039 0.00726 0.00000 0.00716 -3.13208 D7 -3.11936 -0.00000 -0.00682 0.00000 -0.00674 -3.12610 D8 0.03421 -0.00015 -0.00106 0.00000 -0.00107 0.03314 D9 -2.79162 0.00008 0.00095 0.00000 0.00109 -2.79052 D10 2.77638 0.00015 0.00608 0.00000 0.00590 2.78228 D11 -0.61984 -0.00167 -0.04696 0.00000 -0.04658 -0.66641 D12 -0.78764 -0.00070 -0.01701 0.00000 -0.01695 -0.80459 D13 -1.36892 0.00005 -0.00186 0.00000 -0.00202 -1.37093 D14 -1.93888 0.00069 0.00819 0.00000 0.00801 -1.93088 D15 -2.02939 0.00041 0.00570 0.00000 0.00572 -2.02367 D16 0.37762 0.00034 0.01467 0.00000 0.01469 0.39231 D17 1.93327 0.00040 -0.00347 0.00000 -0.00363 1.92964 D18 0.00432 -0.00004 -0.00029 0.00000 -0.00029 0.00404 D19 3.12833 0.00011 -0.00542 0.00000 -0.00530 3.12304 D20 -3.12807 -0.00017 0.00474 0.00000 0.00461 -3.12347 D21 -0.00406 -0.00002 -0.00040 0.00000 -0.00040 -0.00447 D22 -2.77910 -0.00041 -0.00130 0.00000 -0.00130 -2.78041 D23 2.79147 -0.00003 0.00314 0.00000 0.00291 2.79439 D24 -0.25774 -0.00054 -0.01171 0.00000 -0.01137 -0.26911 D25 0.10823 -0.00084 -0.01405 0.00000 -0.01382 0.09441 D26 -0.24549 -0.00023 -0.00419 0.00000 -0.00420 -0.24969 D27 -0.83124 0.00107 0.01221 0.00000 0.01166 -0.81958 D28 -0.94638 0.00071 0.00901 0.00000 0.00885 -0.93753 D29 1.47031 0.00084 0.01571 0.00000 0.01581 1.48612 D30 -2.71483 -0.00091 -0.02164 0.00000 -0.02124 -2.73608 D31 -0.01025 -0.00012 0.00120 0.00000 0.00119 -0.00905 D32 -3.11863 0.00011 -0.00766 0.00000 -0.00754 -3.12616 D33 -3.13425 -0.00026 0.00638 0.00000 0.00627 -3.12798 D34 0.04056 -0.00003 -0.00248 0.00000 -0.00246 0.03809 D35 2.78151 0.00041 0.00082 0.00000 0.00080 2.78231 D36 -2.78741 0.00002 -0.00362 0.00000 -0.00339 -2.79079 D37 0.22244 0.00068 0.01436 0.00000 0.01393 0.23637 D38 0.97021 -0.00061 -0.00736 0.00000 -0.00724 0.96297 D39 0.92553 -0.00111 -0.01236 0.00000 -0.01181 0.91372 D40 0.36288 0.00003 0.00220 0.00000 0.00234 0.36522 D41 -0.04892 0.00082 0.01396 0.00000 0.01377 -0.03515 D42 2.82374 0.00074 0.02159 0.00000 0.02119 2.84493 D43 -1.40697 -0.00081 -0.01477 0.00000 -0.01486 -1.42183 D44 0.01231 0.00022 -0.00168 0.00000 -0.00167 0.01064 D45 -3.14124 0.00037 -0.00743 0.00000 -0.00734 3.13461 D46 3.12083 -0.00000 0.00702 0.00000 0.00694 3.12777 D47 -0.03272 0.00014 0.00127 0.00000 0.00127 -0.03144 D48 -2.77742 -0.00014 -0.00599 0.00000 -0.00589 -2.78331 D49 2.78929 -0.00005 -0.00065 0.00000 -0.00085 2.78844 D50 0.60605 0.00161 0.04513 0.00000 0.04501 0.65105 D51 2.06413 -0.00029 -0.00284 0.00000 -0.00300 2.06112 D52 2.03961 -0.00067 -0.00778 0.00000 -0.00759 2.03201 D53 1.47712 -0.00007 0.00200 0.00000 0.00216 1.47929 D54 0.87043 0.00069 0.01691 0.00000 0.01689 0.88732 D55 -1.85574 -0.00037 0.00439 0.00000 0.00455 -1.85118 D56 -0.30903 -0.00034 -0.01413 0.00000 -0.01413 -0.32317 D57 -2.77909 -0.00048 -0.00374 0.00000 -0.00355 -2.78264 D58 2.77690 0.00048 0.00395 0.00000 0.00379 2.78069 D59 -1.71888 -0.00131 -0.04532 0.00000 -0.04536 -1.76424 D60 -2.63330 -0.00054 -0.01335 0.00000 -0.01302 -2.64633 D61 2.78899 0.00051 0.01207 0.00000 0.01182 2.80081 D62 1.87111 0.00136 0.04567 0.00000 0.04557 1.91667 D63 -0.78104 0.00026 0.01397 0.00000 0.01387 -0.76716 D64 0.84854 -0.00026 -0.01308 0.00000 -0.01294 0.83560 D65 0.01225 0.00000 -0.00262 0.00000 -0.00262 0.00963 D66 -3.13823 -0.00006 0.00746 0.00000 0.00739 -3.13084 D67 -3.08212 0.00001 -0.00833 0.00000 -0.00824 -3.09036 D68 0.05058 -0.00006 0.00175 0.00000 0.00177 0.05235 D69 -0.00968 -0.00003 0.00255 0.00000 0.00254 -0.00714 D70 -3.14034 0.00005 -0.00733 0.00000 -0.00726 3.13559 D71 3.08464 -0.00003 0.00825 0.00000 0.00815 3.09279 D72 -0.04602 0.00004 -0.00163 0.00000 -0.00164 -0.04766 D73 1.86885 0.00175 0.04833 0.00000 0.04822 1.91707 D74 2.79493 0.00073 0.01253 0.00000 0.01226 2.80719 D75 -2.61804 -0.00078 -0.01405 0.00000 -0.01367 -2.63171 D76 -1.70924 -0.00162 -0.04564 0.00000 -0.04572 -1.75496 D77 2.78055 0.00034 0.00348 0.00000 0.00333 2.78388 D78 -2.78301 -0.00030 -0.00354 0.00000 -0.00336 -2.78637 D79 0.86790 -0.00034 -0.01569 0.00000 -0.01543 0.85247 D80 -0.78856 0.00038 0.01574 0.00000 0.01553 -0.77303 D81 -0.01015 0.00002 0.00169 0.00000 0.00169 -0.00846 D82 -3.13209 -0.00009 0.00778 0.00000 0.00767 -3.12441 D83 3.14030 0.00008 -0.00841 0.00000 -0.00828 3.13203 D84 0.01836 -0.00003 -0.00232 0.00000 -0.00230 0.01607 D85 0.86664 0.00069 0.01726 0.00000 0.01722 0.88386 D86 1.47170 0.00005 0.00213 0.00000 0.00227 1.47397 D87 2.04439 -0.00073 -0.00846 0.00000 -0.00826 2.03612 D88 2.08818 -0.00033 -0.00590 0.00000 -0.00591 2.08227 D89 0.61014 0.00123 0.04471 0.00000 0.04456 0.65470 D90 2.77887 0.00006 -0.00071 0.00000 -0.00090 2.77797 D91 -2.78618 -0.00016 -0.00598 0.00000 -0.00588 -2.79206 D92 -0.38885 -0.00011 -0.01336 0.00000 -0.01337 -0.40222 D93 -1.89900 -0.00014 0.00634 0.00000 0.00640 -1.89260 D94 0.00415 -0.00004 -0.00012 0.00000 -0.00012 0.00402 D95 -3.12154 -0.00013 0.00568 0.00000 0.00555 -3.11599 D96 3.12598 0.00008 -0.00620 0.00000 -0.00607 3.11990 D97 0.00030 -0.00002 -0.00041 0.00000 -0.00041 -0.00011 D98 -0.03222 0.00081 0.01425 0.00000 0.01403 -0.01819 D99 0.37297 0.00019 0.00261 0.00000 0.00270 0.37566 D100 0.94234 -0.00113 -0.01265 0.00000 -0.01211 0.93023 D101 0.99201 -0.00062 -0.00802 0.00000 -0.00792 0.98409 D102 0.24922 0.00044 0.01357 0.00000 0.01319 0.26241 D103 -2.77887 -0.00008 -0.00382 0.00000 -0.00362 -2.78250 D104 2.78737 0.00036 0.00088 0.00000 0.00084 2.78821 D105 -1.52079 -0.00046 -0.01251 0.00000 -0.01262 -1.53340 D106 2.93382 0.00048 0.01625 0.00000 0.01602 2.94984 D107 0.00343 0.00004 -0.00150 0.00000 -0.00149 0.00193 D108 3.13412 -0.00004 0.00841 0.00000 0.00827 -3.14079 D109 3.12912 0.00013 -0.00732 0.00000 -0.00720 3.12193 D110 -0.02336 0.00005 0.00259 0.00000 0.00257 -0.02079 D111 -0.93717 0.00071 0.00931 0.00000 0.00916 -0.92801 D112 -0.82927 0.00111 0.01251 0.00000 0.01196 -0.81731 D113 -0.23950 -0.00037 -0.00450 0.00000 -0.00446 -0.24395 D114 0.11342 -0.00083 -0.01434 0.00000 -0.01410 0.09932 D115 -0.24978 -0.00038 -0.01126 0.00000 -0.01091 -0.26069 D116 2.78327 0.00012 0.00357 0.00000 0.00334 2.78661 D117 -2.78458 -0.00037 -0.00126 0.00000 -0.00123 -2.78581 D118 -2.81733 -0.00057 -0.01716 0.00000 -0.01692 -2.83424 D119 1.59996 0.00050 0.01296 0.00000 0.01305 1.61301 D120 -1.98772 0.00035 0.00497 0.00000 0.00506 -1.98266 D121 -1.92097 0.00075 0.00851 0.00000 0.00830 -1.91267 D122 -1.35159 -0.00006 -0.00185 0.00000 -0.00201 -1.35360 D123 -0.77279 -0.00070 -0.01706 0.00000 -0.01702 -0.78981 D124 -0.61095 -0.00125 -0.04425 0.00000 -0.04390 -0.65485 D125 2.78621 0.00013 0.00583 0.00000 0.00565 2.79186 D126 -2.78028 -0.00006 0.00078 0.00000 0.00091 -2.77936 D127 1.98249 0.00020 -0.00606 0.00000 -0.00615 1.97635 D128 0.47604 0.00010 0.01280 0.00000 0.01282 0.48886 D129 1.24175 0.00031 -0.01874 0.00000 -0.01836 1.22339 D130 1.10076 -0.00052 0.01995 0.00000 0.01967 1.12043 D131 1.46035 -0.00131 0.00474 0.00000 0.00485 1.46520 D132 1.06515 -0.00075 0.00298 0.00000 0.00355 1.06870 D133 0.36757 0.00098 0.03069 0.00000 0.03031 0.39788 D134 0.51935 0.00043 0.03277 0.00000 0.03227 0.55162 D135 -2.45318 -0.00040 0.00803 0.00000 0.00853 -2.44465 D136 -3.04352 0.00080 0.02255 0.00000 0.02274 -3.02078 D137 2.89707 0.00149 0.03701 0.00000 0.03675 2.93383 D138 -3.01500 0.00093 0.03589 0.00000 0.03542 -2.97959 D139 -2.36688 -0.00061 0.01319 0.00000 0.01341 -2.35347 D140 -1.06650 0.00031 0.02405 0.00000 0.02394 -1.04256 D141 -1.34136 0.00053 0.00406 0.00000 0.00462 -1.33674 D142 1.35516 -0.00046 -0.00264 0.00000 -0.00319 1.35196 D143 -1.25799 -0.00041 0.01752 0.00000 0.01712 -1.24087 D144 -0.38844 -0.00093 -0.03002 0.00000 -0.02967 -0.41811 D145 -1.12308 0.00097 -0.00207 0.00000 -0.00265 -1.12573 D146 -1.45786 0.00129 -0.00526 0.00000 -0.00537 -1.46323 D147 -1.06878 0.00047 -0.02057 0.00000 -0.02026 -1.08904 D148 -0.49852 -0.00043 -0.03262 0.00000 -0.03214 -0.53065 D149 2.48382 0.00036 -0.00805 0.00000 -0.00854 2.47528 D150 2.35148 0.00063 -0.01219 0.00000 -0.01245 2.33902 D151 2.95976 -0.00076 -0.03414 0.00000 -0.03370 2.92606 D152 -2.89556 -0.00148 -0.03727 0.00000 -0.03700 -2.93256 D153 3.08661 -0.00086 -0.02367 0.00000 -0.02380 3.06281 D154 1.06911 -0.00026 -0.02375 0.00000 -0.02364 1.04547 Item Value Threshold Converged? Maximum Force 0.013581 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.249590 0.001800 NO RMS Displacement 0.051202 0.001200 NO Predicted change in Energy=-4.423079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702776 1.983283 -1.574182 2 6 0 -2.034812 2.012571 -1.088067 3 6 0 -1.985426 2.287330 0.313890 4 6 0 -0.623265 2.431038 0.682130 5 6 0 0.170006 2.235141 -0.479513 6 6 0 -1.635107 -2.278194 0.501300 7 6 0 -2.190948 -1.969336 -0.770157 8 6 0 -3.155444 -0.940192 -0.593651 9 6 0 -3.205337 -0.618807 0.791051 10 6 0 -2.267952 -1.445834 1.467513 11 1 0 -0.398498 1.779936 -2.599826 12 1 0 -2.938505 1.866743 -1.676532 13 1 0 -2.843749 2.390430 0.974865 14 1 0 -0.249240 2.631615 1.684675 15 1 0 1.251646 2.286611 -0.526259 16 1 0 -0.837720 -2.993482 0.694381 17 1 0 -1.928419 -2.437256 -1.718550 18 1 0 -3.765476 -0.496553 -1.377383 19 1 0 -3.861346 0.115180 1.253115 20 1 0 -2.071316 -1.438776 2.539461 21 16 0 0.709429 -1.190187 -1.741952 22 16 0 2.521071 -0.212600 -1.699338 23 16 0 3.364759 -0.627641 0.134702 24 16 0 2.497596 0.474561 1.645372 25 16 0 0.695378 -0.426779 2.068980 26 21 0 -0.959034 0.058304 -0.014605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418269 0.000000 3 C 2.302705 1.429481 0.000000 4 C 2.301684 2.302429 1.418357 0.000000 5 C 1.422491 2.298065 2.297412 1.420236 0.000000 6 C 4.830844 4.593094 4.582778 4.820103 4.958893 7 C 4.299338 3.997628 4.397340 4.891836 4.830756 8 C 3.940016 3.196728 3.550981 4.405081 4.599390 9 C 4.316018 3.438802 3.187710 3.997564 4.599162 10 C 4.843607 4.306496 3.917547 4.283918 4.825363 11 H 1.088982 2.239879 3.356416 3.353459 2.241905 12 H 2.241103 1.088217 2.246560 3.352917 3.351331 13 H 3.353680 2.247853 1.088226 2.240065 3.349933 14 H 3.353532 3.355531 2.238733 1.088680 2.239793 15 H 2.238284 3.345375 3.344322 2.235253 1.083872 16 H 5.471086 5.447083 5.417469 5.428771 5.452709 17 H 4.589577 4.495530 5.143518 5.582740 5.269715 18 H 3.945687 3.061797 3.712005 4.762969 4.874048 19 H 4.632492 3.523841 3.019843 4.021740 4.873196 20 H 5.523174 5.007204 4.341014 4.530120 5.256938 21 S 3.477554 4.268030 4.856115 4.556919 3.690203 22 S 3.902660 5.106967 5.532743 4.748374 3.606510 23 S 5.126602 6.133617 6.095379 5.055643 4.333500 24 S 4.783738 5.511795 5.015621 3.807284 3.610048 25 S 4.586487 4.834388 4.199218 3.439373 3.722452 26 Sc 2.490681 2.475636 2.475872 2.495605 2.495894 6 7 8 9 10 6 C 0.000000 7 C 1.421603 0.000000 8 C 2.302301 1.421459 0.000000 9 C 2.302855 2.300062 1.422384 0.000000 10 C 1.423687 2.299381 2.300372 1.421360 0.000000 11 H 5.254960 4.540661 4.361718 5.013019 5.517580 12 H 4.860278 4.011965 3.016385 3.512566 4.616039 13 H 4.845733 4.741182 3.694650 3.036452 3.910391 14 H 5.237102 5.564637 5.137567 4.483561 4.554992 15 H 5.497879 5.479418 5.462531 5.481009 5.503984 16 H 1.088459 2.241645 3.353635 3.354703 2.244663 17 H 2.244786 1.089642 2.238792 3.351921 3.353982 18 H 3.352934 2.239855 1.087745 2.242945 3.352184 19 H 3.354043 3.350980 2.241128 1.087469 2.240900 20 H 2.246999 3.354010 3.352657 2.239485 1.089858 21 S 3.422395 3.156524 4.039596 4.697656 4.385296 22 S 5.136468 5.113964 5.828787 6.257698 5.872355 23 S 5.278010 5.786605 6.568199 6.602805 5.845790 24 S 5.095664 5.812904 6.242724 5.869306 5.141011 25 S 3.364003 4.332558 4.709779 4.109203 3.190856 26 Sc 2.486455 2.489939 2.481231 2.480613 2.484426 11 12 13 14 15 11 H 0.000000 12 H 2.704005 0.000000 13 H 4.373828 2.704280 0.000000 14 H 4.370880 4.372058 2.700644 0.000000 15 H 2.698031 4.365408 4.363074 2.694424 0.000000 16 H 5.816376 5.801406 5.752332 5.741839 5.808166 17 H 4.571872 4.421137 5.603469 6.332065 5.818015 18 H 4.244209 2.521614 3.836316 5.614762 5.800166 19 H 5.441313 3.535879 2.507925 4.423347 5.833007 20 H 6.290524 5.427068 4.208020 4.540782 5.858261 21 S 3.284064 4.759887 5.729483 5.221781 3.722906 22 S 3.647597 5.842188 6.535168 5.216870 3.038685 23 S 5.237955 7.016670 6.954149 5.107461 3.659915 24 S 5.302176 6.521074 5.714026 3.492784 3.090615 25 S 5.278627 5.700369 4.653941 3.223937 3.795680 26 Sc 3.156197 3.154482 3.157532 3.164379 3.180290 16 17 18 19 20 16 H 0.000000 17 H 2.705780 0.000000 18 H 4.370196 2.693975 0.000000 19 H 4.372445 4.368287 2.702393 0.000000 20 H 2.709832 4.375848 4.370312 2.696975 0.000000 21 S 3.403126 2.917872 4.542996 5.618398 5.111246 22 S 4.974402 4.974679 6.301187 7.039863 6.368747 23 S 4.855026 5.892961 7.289982 7.349777 5.999310 24 S 4.904695 6.275688 7.021835 6.381156 5.033408 25 S 3.290574 5.027098 5.637508 4.660803 2.983300 26 Sc 3.135407 3.173478 3.168777 3.167612 3.162543 21 22 23 24 25 21 S 0.000000 22 S 2.059014 0.000000 23 S 3.299859 2.061012 0.000000 24 S 4.176468 3.414648 2.061297 0.000000 25 S 3.886668 4.192761 3.302631 2.059089 0.000000 26 Sc 2.706700 3.875931 4.380411 3.857082 2.704387 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838921 2.107663 -1.413467 2 6 0 -2.168724 2.063613 -0.922377 3 6 0 -2.119162 2.227998 0.496756 4 6 0 -0.759272 2.377763 0.870925 5 6 0 0.032745 2.295033 -0.305057 6 6 0 -1.650060 -2.327335 0.321440 7 6 0 -2.220297 -1.933682 -0.919858 8 6 0 -3.210124 -0.947276 -0.659492 9 6 0 -3.261101 -0.737661 0.746438 10 6 0 -2.299162 -1.590718 1.352433 11 1 0 -0.534829 1.993976 -2.452931 12 1 0 -3.071396 1.941120 -1.517688 13 1 0 -2.976414 2.256089 1.166507 14 1 0 -0.385345 2.508259 1.885013 15 1 0 1.112436 2.378313 -0.350985 16 1 0 -0.833470 -3.034531 0.454846 17 1 0 -1.950704 -2.318217 -1.903104 18 1 0 -3.835479 -0.459242 -1.403766 19 1 0 -3.933439 -0.059869 1.267157 20 1 0 -2.097202 -1.663192 2.420960 21 16 0 0.653894 -1.004614 -1.836103 22 16 0 2.439877 0.013613 -1.722007 23 16 0 3.303529 -0.522752 0.070809 24 16 0 2.416051 0.433645 1.666625 25 16 0 0.639943 -0.545170 2.023289 26 21 0 -1.037257 0.059492 -0.010203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4620489 0.2613523 0.2599345 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2138.8152287507 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30628 LenP2D= 69133. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.87D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999739 -0.021715 -0.000985 -0.007099 Ang= -2.62 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 17093307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1893 1718. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 958 456. Error on total polarization charges = 0.02589 SCF Done: E(RMN15L) = -3138.68868117 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30628 LenP2D= 69133. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197179 0.003490097 0.000408902 2 6 -0.000246883 0.003333560 0.001620134 3 6 -0.000620771 0.002572750 -0.002618839 4 6 -0.000292653 0.003076177 -0.001311868 5 6 -0.001664478 0.002725304 -0.000864273 6 6 -0.003474677 -0.000782841 0.000191892 7 6 -0.002650147 -0.001746449 0.001077924 8 6 -0.001646773 -0.002903119 0.000484301 9 6 -0.001435173 -0.002911625 0.000357214 10 6 -0.002422699 -0.002251673 -0.000742736 11 1 0.000578325 -0.000728128 -0.000078368 12 1 -0.000317547 -0.001223980 -0.000220932 13 1 -0.000355147 -0.001008988 0.000572350 14 1 0.000835981 -0.000801059 0.000429066 15 1 0.002965329 -0.001988078 0.000233051 16 1 0.000713177 0.000007541 0.000131105 17 1 0.001533006 0.000355423 -0.000177305 18 1 0.000266421 0.001079329 -0.000620492 19 1 0.000374905 0.001379481 0.000281062 20 1 0.001415470 0.000301617 0.000057336 21 16 -0.000737269 0.001784061 0.002059453 22 16 -0.003952817 0.002297637 0.005036410 23 16 0.000496390 -0.002033560 0.000455524 24 16 -0.004061933 0.000198520 -0.005425032 25 16 -0.000437447 0.001276008 -0.002654967 26 21 0.015334588 -0.005498005 0.001319087 ------------------------------------------------------------------- Cartesian Forces: Max 0.015334588 RMS 0.002601092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007430603 RMS 0.001068033 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.01573 0.01621 0.01736 0.02258 Eigenvalues --- 0.02327 0.02376 0.02405 0.02406 0.02429 Eigenvalues --- 0.02553 0.02640 0.02659 0.02680 0.02711 Eigenvalues --- 0.02734 0.03290 0.03328 0.03338 0.03349 Eigenvalues --- 0.03368 0.03383 0.03397 0.03423 0.04400 Eigenvalues --- 0.04480 0.05023 0.05118 0.05392 0.06735 Eigenvalues --- 0.06794 0.07332 0.07384 0.07515 0.07713 Eigenvalues --- 0.07801 0.07890 0.08138 0.09329 0.09522 Eigenvalues --- 0.10361 0.14447 0.16384 0.17931 0.18231 Eigenvalues --- 0.18487 0.18761 0.20777 0.25712 0.29033 Eigenvalues --- 0.29076 0.29143 0.29387 0.29784 0.30813 Eigenvalues --- 0.30874 0.31512 0.32639 0.32971 0.34572 Eigenvalues --- 0.34731 0.34812 0.34928 0.34948 0.35014 Eigenvalues --- 0.35021 0.35039 0.35144 0.35152 0.35158 Eigenvalues --- 0.35178 0.35498 RFO step: Lambda=-2.75630926D-03 EMin= 6.81915602D-03 Quartic linear search produced a step of -0.09441. Iteration 1 RMS(Cart)= 0.01791376 RMS(Int)= 0.00025497 Iteration 2 RMS(Cart)= 0.00027088 RMS(Int)= 0.00006955 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68014 0.00045 -0.00011 0.00232 0.00225 2.68239 R2 2.68812 -0.00048 -0.00005 -0.00010 -0.00012 2.68800 R3 2.05788 0.00037 -0.00009 0.00112 0.00103 2.05890 R4 4.70670 0.00170 -0.01044 0.04096 0.03052 4.73722 R5 2.70133 -0.00131 0.00019 -0.00324 -0.00304 2.69829 R6 2.05643 0.00055 -0.00013 0.00164 0.00152 2.05795 R7 4.67827 0.00195 -0.01140 0.03930 0.02788 4.70615 R8 2.68031 0.00063 -0.00015 0.00324 0.00314 2.68344 R9 2.05645 0.00053 -0.00013 0.00161 0.00148 2.05792 R10 4.67872 0.00193 -0.01139 0.03969 0.02828 4.70701 R11 2.68386 -0.00014 -0.00002 0.00094 0.00094 2.68480 R12 2.05731 0.00053 -0.00007 0.00153 0.00146 2.05876 R13 4.71601 0.00155 -0.01037 0.03804 0.02766 4.74367 R14 2.04822 0.00285 0.00005 0.00746 0.00751 2.05573 R15 4.71656 0.00151 -0.01020 0.02877 0.01852 4.73508 R16 2.68644 -0.00071 0.00002 -0.00124 -0.00120 2.68524 R17 2.69038 -0.00094 -0.00002 -0.00209 -0.00210 2.68828 R18 2.05689 0.00054 -0.00002 0.00147 0.00145 2.05833 R19 4.69872 0.00207 -0.01027 0.04331 0.03303 4.73175 R20 2.68617 -0.00037 -0.00018 0.00103 0.00088 2.68705 R21 2.05913 0.00037 -0.00009 0.00112 0.00103 2.06015 R22 4.70530 0.00190 -0.01034 0.03808 0.02772 4.73303 R23 2.68792 0.00008 0.00021 0.00166 0.00190 2.68982 R24 2.05554 0.00074 -0.00008 0.00208 0.00199 2.05754 R25 4.68885 0.00178 -0.01108 0.03889 0.02780 4.71665 R26 2.68598 -0.00037 -0.00013 0.00064 0.00054 2.68652 R27 2.05502 0.00083 -0.00007 0.00230 0.00223 2.05725 R28 4.68768 0.00161 -0.01110 0.03581 0.02468 4.71236 R29 2.05953 0.00032 -0.00010 0.00099 0.00089 2.06043 R30 4.69488 0.00179 -0.01037 0.03749 0.02711 4.72199 R31 3.89097 -0.00303 -0.00141 -0.00741 -0.00880 3.88217 R32 5.11492 -0.00552 -0.02764 -0.02846 -0.05613 5.05879 R33 3.89475 -0.00330 -0.00126 -0.00890 -0.01012 3.88463 R34 3.89529 -0.00330 -0.00127 -0.00903 -0.01027 3.88502 R35 3.89111 -0.00319 -0.00138 -0.00830 -0.00969 3.88143 R36 5.11055 -0.00546 -0.02778 -0.02799 -0.05580 5.05475 A1 1.88476 0.00029 -0.00011 0.00239 0.00227 1.88703 A2 2.20074 0.00013 0.00028 0.00068 0.00094 2.20168 A3 2.19741 -0.00044 -0.00019 -0.00336 -0.00362 2.19380 A4 2.06482 -0.00074 0.00084 -0.00933 -0.00849 2.05633 A5 1.88354 0.00000 0.00002 -0.00043 -0.00043 1.88312 A6 2.20412 0.00006 -0.00014 -0.00031 -0.00045 2.20367 A7 2.19542 -0.00005 0.00013 0.00082 0.00095 2.19637 A8 2.08238 -0.00065 0.00068 -0.01084 -0.01016 2.07222 A9 1.88313 -0.00006 0.00003 -0.00070 -0.00068 1.88245 A10 2.19772 -0.00001 0.00017 0.00022 0.00037 2.19809 A11 2.20210 0.00008 -0.00019 0.00065 0.00045 2.20255 A12 2.08617 -0.00066 0.00065 -0.01058 -0.00994 2.07623 A13 1.88609 0.00016 -0.00011 0.00187 0.00175 1.88784 A14 2.19901 0.00015 0.00027 0.00180 0.00206 2.20107 A15 2.19781 -0.00033 -0.00018 -0.00397 -0.00421 2.19360 A16 2.06973 -0.00083 0.00085 -0.01085 -0.01002 2.05971 A17 1.88719 -0.00040 0.00018 -0.00324 -0.00310 1.88410 A18 2.19878 0.00026 -0.00008 0.00147 0.00141 2.20019 A19 2.19706 0.00015 -0.00009 0.00190 0.00180 2.19886 A20 2.09541 -0.00106 0.00101 -0.01895 -0.01793 2.07748 A21 1.88196 0.00021 0.00003 0.00143 0.00147 1.88343 A22 2.19921 -0.00010 -0.00001 -0.00033 -0.00036 2.19886 A23 2.20119 -0.00013 -0.00004 -0.00139 -0.00145 2.19973 A24 2.04332 -0.00056 0.00089 -0.00682 -0.00592 2.03740 A25 1.88761 0.00004 0.00000 -0.00032 -0.00033 1.88728 A26 2.20303 -0.00008 -0.00026 -0.00296 -0.00323 2.19979 A27 2.19255 0.00004 0.00025 0.00329 0.00354 2.19609 A28 2.08817 -0.00079 0.00073 -0.01230 -0.01158 2.07659 A29 1.88417 -0.00018 -0.00002 -0.00059 -0.00062 1.88355 A30 2.19734 0.00006 -0.00013 0.00111 0.00097 2.19831 A31 2.20136 0.00014 0.00016 -0.00028 -0.00015 2.20121 A32 2.09493 -0.00081 0.00063 -0.01103 -0.01041 2.08452 A33 1.88464 -0.00015 -0.00001 -0.00042 -0.00043 1.88421 A34 2.19852 0.00006 0.00013 0.00053 0.00064 2.19917 A35 2.19980 0.00010 -0.00011 0.00005 -0.00008 2.19973 A36 2.09443 -0.00089 0.00066 -0.01233 -0.01169 2.08274 A37 1.88635 0.00008 -0.00001 -0.00004 -0.00006 1.88629 A38 2.20322 -0.00010 -0.00025 -0.00318 -0.00344 2.19979 A39 2.19361 0.00002 0.00026 0.00321 0.00346 2.19707 A40 2.08035 -0.00080 0.00073 -0.01162 -0.01089 2.06946 A41 1.88615 -0.00351 0.00065 -0.02999 -0.02988 1.85628 A42 1.85770 0.00285 -0.00246 -0.00172 -0.00456 1.85314 A43 1.95225 -0.00743 -0.00419 -0.04246 -0.04692 1.90533 A44 1.85971 0.00260 -0.00248 -0.00390 -0.00682 1.85289 A45 1.87383 -0.00341 0.00073 -0.03069 -0.03053 1.84330 A46 0.96419 -0.00057 0.00253 -0.00934 -0.00683 0.95736 A47 0.95960 -0.00063 0.00241 -0.00978 -0.00738 0.95222 A48 2.65548 0.00026 -0.00053 0.00177 0.00124 2.65672 A49 2.08320 0.00063 -0.00156 0.00586 0.00432 2.08752 A50 1.82964 0.00062 -0.00131 0.00424 0.00294 1.83259 A51 2.10308 0.00042 0.00003 -0.00062 -0.00059 2.10249 A52 2.68073 0.00012 0.00143 -0.00523 -0.00381 2.67693 A53 1.46406 -0.00027 -0.00188 0.00347 0.00159 1.46565 A54 2.16291 -0.00058 0.00063 -0.00363 -0.00306 2.15985 A55 0.96306 -0.00055 0.00251 -0.00887 -0.00638 0.95668 A56 0.96102 -0.00028 0.00239 -0.00620 -0.00384 0.95718 A57 2.36543 0.00014 0.00020 -0.00250 -0.00229 2.36314 A58 1.87158 0.00060 -0.00121 0.00392 0.00272 1.87429 A59 1.40181 0.00077 -0.00222 0.00689 0.00469 1.40649 A60 1.53359 0.00058 -0.00143 0.00402 0.00259 1.53618 A61 2.10326 0.00027 0.00001 -0.00062 -0.00061 2.10265 A62 1.93399 -0.00043 -0.00120 -0.00010 -0.00127 1.93272 A63 2.40610 -0.00106 0.00060 -0.00721 -0.00661 2.39949 A64 0.96067 -0.00023 0.00238 -0.00606 -0.00370 0.95697 A65 2.35428 0.00015 0.00008 -0.00177 -0.00169 2.35259 A66 2.17523 0.00019 0.00015 -0.00084 -0.00070 2.17453 A67 1.59709 0.00051 -0.00124 0.00390 0.00265 1.59974 A68 1.39718 0.00075 -0.00223 0.00685 0.00464 1.40182 A69 1.82090 0.00064 -0.00136 0.00465 0.00330 1.82420 A70 2.42719 -0.00082 0.00070 -0.00587 -0.00517 2.42202 A71 1.88901 -0.00059 -0.00126 -0.00174 -0.00296 1.88605 A72 2.63023 0.00028 -0.00078 0.00304 0.00228 2.63252 A73 2.75321 0.00010 0.00153 -0.00502 -0.00350 2.74970 A74 2.17349 0.00042 0.00017 -0.00032 -0.00016 2.17332 A75 1.86574 0.00063 -0.00119 0.00416 0.00298 1.86872 A76 2.07140 0.00068 -0.00158 0.00643 0.00487 2.07626 A77 2.13386 -0.00040 0.00059 -0.00314 -0.00260 2.13126 A78 1.44359 -0.00049 -0.00185 0.00170 -0.00014 1.44345 A79 2.64146 0.00028 -0.00073 0.00225 0.00156 2.64303 A80 2.35737 0.00046 0.00008 0.00073 0.00081 2.35818 A81 2.35774 0.00052 0.00016 0.00077 0.00092 2.35866 A82 2.64138 0.00044 -0.00055 0.00304 0.00252 2.64390 A83 1.57538 -0.00030 -0.00082 0.00003 -0.00081 1.57457 A84 1.59402 -0.00040 -0.00075 -0.00016 -0.00094 1.59308 A85 0.96378 -0.00062 0.00241 -0.00933 -0.00692 0.95686 A86 0.96416 -0.00064 0.00241 -0.00912 -0.00672 0.95744 A87 1.43697 0.00043 -0.00089 0.00593 0.00504 1.44202 A88 1.40801 0.00063 -0.00100 0.00727 0.00626 1.41427 A89 0.96216 -0.00052 0.00245 -0.00792 -0.00549 0.95667 A90 0.96105 -0.00065 0.00237 -0.00848 -0.00612 0.95493 A91 1.30333 0.00014 -0.00194 0.00570 0.00381 1.30713 A92 1.97185 0.00029 0.00046 0.00198 0.00244 1.97428 A93 0.96333 -0.00051 0.00247 -0.00822 -0.00577 0.95757 A94 1.78351 -0.00034 -0.00118 0.00116 0.00005 1.78356 A95 2.27726 -0.00018 0.00064 -0.00194 -0.00127 2.27598 A96 2.26472 -0.00036 0.00054 -0.00216 -0.00158 2.26314 A97 1.82842 -0.00028 -0.00107 0.00071 -0.00030 1.82812 A98 2.01110 0.00002 0.00054 0.00032 0.00086 2.01196 A99 1.32233 0.00023 -0.00196 0.00582 0.00392 1.32625 A100 1.60265 0.00116 0.00255 0.00268 0.00516 1.60781 A101 3.32645 -0.00014 0.00259 -0.00870 -0.00613 3.32032 A102 3.06350 0.00005 -0.00135 0.00410 0.00275 3.06625 D1 0.00252 0.00026 0.00007 0.00788 0.00796 0.01048 D2 3.12993 0.00079 0.00054 0.01429 0.01484 -3.13841 D3 3.12043 -0.00052 -0.00072 -0.00536 -0.00609 3.11435 D4 -0.03534 0.00001 -0.00025 0.00106 0.00079 -0.03455 D5 -0.00812 -0.00037 -0.00014 -0.01116 -0.01130 -0.01942 D6 -3.13208 -0.00108 -0.00068 -0.01930 -0.01997 3.13114 D7 -3.12610 0.00040 0.00064 0.00197 0.00259 -3.12350 D8 0.03314 -0.00031 0.00010 -0.00617 -0.00608 0.02706 D9 -2.79052 0.00005 -0.00010 -0.00115 -0.00124 -2.79177 D10 2.78228 -0.00016 -0.00056 -0.00086 -0.00141 2.78088 D11 -0.66641 -0.00056 0.00440 -0.02115 -0.01674 -0.68316 D12 -0.80459 -0.00021 0.00160 -0.00808 -0.00648 -0.81108 D13 -1.37093 0.00003 0.00019 -0.00282 -0.00263 -1.37356 D14 -1.93088 0.00003 -0.00076 -0.00054 -0.00129 -1.93216 D15 -2.02367 0.00005 -0.00054 -0.00106 -0.00159 -2.02526 D16 0.39231 -0.00043 -0.00139 -0.00100 -0.00234 0.38997 D17 1.92964 0.00086 0.00034 0.00507 0.00536 1.93500 D18 0.00404 -0.00005 0.00003 -0.00162 -0.00159 0.00245 D19 3.12304 0.00053 0.00050 0.00624 0.00674 3.12978 D20 -3.12347 -0.00058 -0.00043 -0.00798 -0.00841 -3.13188 D21 -0.00447 0.00000 0.00004 -0.00012 -0.00008 -0.00455 D22 -2.78041 -0.00031 0.00012 -0.00319 -0.00307 -2.78348 D23 2.79439 -0.00025 -0.00028 -0.00211 -0.00237 2.79202 D24 -0.26911 -0.00030 0.00107 -0.00621 -0.00512 -0.27423 D25 0.09441 -0.00027 0.00130 -0.00615 -0.00485 0.08956 D26 -0.24969 0.00002 0.00040 -0.00235 -0.00195 -0.25164 D27 -0.81958 0.00022 -0.00110 0.00187 0.00079 -0.81878 D28 -0.93753 0.00018 -0.00084 0.00173 0.00090 -0.93663 D29 1.48612 -0.00003 -0.00149 0.00137 -0.00009 1.48603 D30 -2.73608 0.00036 0.00201 -0.00130 0.00063 -2.73545 D31 -0.00905 -0.00018 -0.00011 -0.00529 -0.00541 -0.01447 D32 -3.12616 0.00061 0.00071 0.00750 0.00823 -3.11794 D33 -3.12798 -0.00076 -0.00059 -0.01317 -0.01377 3.14144 D34 0.03809 0.00003 0.00023 -0.00038 -0.00013 0.03797 D35 2.78231 0.00031 -0.00008 0.00231 0.00224 2.78455 D36 -2.79079 0.00013 0.00032 0.00080 0.00111 -2.78969 D37 0.23637 0.00034 -0.00132 0.00722 0.00589 0.24226 D38 0.96297 -0.00012 0.00068 -0.00093 -0.00025 0.96272 D39 0.91372 -0.00020 0.00112 -0.00185 -0.00075 0.91297 D40 0.36522 -0.00004 -0.00022 0.00203 0.00180 0.36702 D41 -0.03515 0.00028 -0.00130 0.00628 0.00498 -0.03017 D42 2.84493 -0.00049 -0.00200 0.00214 0.00022 2.84515 D43 -1.42183 -0.00004 0.00140 -0.00095 0.00043 -1.42140 D44 0.01064 0.00033 0.00016 0.01016 0.01031 0.02095 D45 3.13461 0.00105 0.00069 0.01829 0.01897 -3.12960 D46 3.12777 -0.00045 -0.00066 -0.00251 -0.00314 3.12463 D47 -0.03144 0.00027 -0.00012 0.00561 0.00551 -0.02593 D48 -2.78331 0.00013 0.00056 0.00164 0.00219 -2.78112 D49 2.78844 -0.00001 0.00008 0.00253 0.00260 2.79104 D50 0.65105 0.00052 -0.00425 0.02156 0.01731 0.66836 D51 2.06112 0.00006 0.00028 0.00488 0.00515 2.06628 D52 2.03201 0.00003 0.00072 0.00276 0.00346 2.03548 D53 1.47929 0.00001 -0.00020 0.00501 0.00480 1.48409 D54 0.88732 0.00021 -0.00159 0.00985 0.00825 0.89557 D55 -1.85118 -0.00065 -0.00043 -0.00073 -0.00112 -1.85231 D56 -0.32317 0.00048 0.00133 0.00404 0.00533 -0.31783 D57 -2.78264 -0.00031 0.00034 -0.00167 -0.00135 -2.78399 D58 2.78069 0.00023 -0.00036 0.00236 0.00200 2.78269 D59 -1.76424 0.00013 0.00428 -0.01086 -0.00659 -1.77083 D60 -2.64633 0.00014 0.00123 -0.00175 -0.00055 -2.64687 D61 2.80081 0.00000 -0.00112 0.00410 0.00301 2.80381 D62 1.91667 -0.00009 -0.00430 0.01301 0.00875 1.92543 D63 -0.76716 -0.00053 -0.00131 0.00020 -0.00107 -0.76823 D64 0.83560 0.00062 0.00122 0.00289 0.00407 0.83967 D65 0.00963 -0.00013 0.00025 -0.00490 -0.00466 0.00498 D66 -3.13084 -0.00069 -0.00070 -0.01164 -0.01232 3.14003 D67 -3.09036 0.00034 0.00078 0.00237 0.00314 -3.08722 D68 0.05235 -0.00022 -0.00017 -0.00437 -0.00452 0.04783 D69 -0.00714 0.00010 -0.00024 0.00369 0.00346 -0.00368 D70 3.13559 0.00065 0.00069 0.01050 0.01117 -3.13643 D71 3.09279 -0.00038 -0.00077 -0.00356 -0.00432 3.08848 D72 -0.04766 0.00017 0.00015 0.00325 0.00340 -0.04427 D73 1.91707 0.00047 -0.00455 0.02014 0.01559 1.93265 D74 2.80719 0.00036 -0.00116 0.00586 0.00470 2.81189 D75 -2.63171 -0.00032 0.00129 -0.00471 -0.00342 -2.63513 D76 -1.75496 -0.00032 0.00432 -0.01655 -0.01224 -1.76720 D77 2.78388 -0.00003 -0.00031 0.00106 0.00075 2.78462 D78 -2.78637 0.00005 0.00032 0.00035 0.00067 -2.78570 D79 0.85247 0.00049 0.00146 0.00048 0.00191 0.85438 D80 -0.77303 -0.00053 -0.00147 -0.00020 -0.00163 -0.77466 D81 -0.00846 0.00012 -0.00016 0.00424 0.00408 -0.00437 D82 -3.12441 -0.00052 -0.00072 -0.00547 -0.00620 -3.13061 D83 3.13203 0.00067 0.00078 0.01093 0.01172 -3.13944 D84 0.01607 0.00003 0.00022 0.00121 0.00144 0.01751 D85 0.88386 0.00026 -0.00163 0.01182 0.01019 0.89405 D86 1.47397 0.00025 -0.00021 0.00689 0.00667 1.48064 D87 2.03612 -0.00009 0.00078 0.00281 0.00358 2.03970 D88 2.08227 0.00005 0.00056 0.00161 0.00217 2.08444 D89 0.65470 -0.00003 -0.00421 0.01628 0.01210 0.66679 D90 2.77797 0.00026 0.00008 0.00498 0.00507 2.78304 D91 -2.79206 0.00019 0.00056 0.00360 0.00415 -2.78791 D92 -0.40222 0.00079 0.00126 0.00639 0.00762 -0.39460 D93 -1.89260 -0.00049 -0.00060 0.00142 0.00083 -1.89177 D94 0.00402 -0.00006 0.00001 -0.00195 -0.00193 0.00209 D95 -3.11599 -0.00066 -0.00052 -0.00988 -0.01041 -3.12640 D96 3.11990 0.00058 0.00057 0.00782 0.00839 3.12830 D97 -0.00011 -0.00001 0.00004 -0.00011 -0.00008 -0.00019 D98 -0.01819 0.00024 -0.00132 0.00523 0.00391 -0.01428 D99 0.37566 0.00021 -0.00025 0.00137 0.00111 0.37677 D100 0.93023 -0.00030 0.00114 -0.00401 -0.00289 0.92734 D101 0.98409 -0.00018 0.00075 -0.00392 -0.00317 0.98092 D102 0.26241 -0.00013 -0.00125 0.00206 0.00084 0.26325 D103 -2.78250 -0.00006 0.00034 -0.00207 -0.00174 -2.78423 D104 2.78821 0.00021 -0.00008 0.00038 0.00030 2.78850 D105 -1.53340 0.00049 0.00119 0.00043 0.00163 -1.53178 D106 2.94984 -0.00072 -0.00151 -0.00353 -0.00500 2.94483 D107 0.00193 -0.00002 0.00014 -0.00108 -0.00095 0.00099 D108 -3.14079 -0.00057 -0.00078 -0.00785 -0.00865 3.13375 D109 3.12193 0.00057 0.00068 0.00686 0.00754 3.12947 D110 -0.02079 0.00003 -0.00024 0.00010 -0.00016 -0.02096 D111 -0.92801 0.00021 -0.00086 0.00300 0.00214 -0.92587 D112 -0.81731 0.00032 -0.00113 0.00285 0.00175 -0.81556 D113 -0.24395 -0.00024 0.00042 -0.00284 -0.00242 -0.24637 D114 0.09932 -0.00021 0.00133 -0.00625 -0.00492 0.09439 D115 -0.26069 -0.00004 0.00103 -0.00420 -0.00319 -0.26389 D116 2.78661 0.00005 -0.00032 0.00072 0.00041 2.78702 D117 -2.78581 -0.00016 0.00012 -0.00164 -0.00152 -2.78732 D118 -2.83424 0.00051 0.00160 0.00013 0.00169 -2.83255 D119 1.61301 -0.00066 -0.00123 -0.00319 -0.00443 1.60859 D120 -1.98266 -0.00007 -0.00048 -0.00266 -0.00313 -1.98580 D121 -1.91267 0.00011 -0.00078 -0.00273 -0.00350 -1.91617 D122 -1.35360 -0.00024 0.00019 -0.00644 -0.00624 -1.35985 D123 -0.78981 -0.00020 0.00161 -0.01111 -0.00950 -0.79931 D124 -0.65485 -0.00000 0.00414 -0.01665 -0.01255 -0.66740 D125 2.79186 -0.00014 -0.00053 -0.00352 -0.00404 2.78782 D126 -2.77936 -0.00023 -0.00009 -0.00500 -0.00508 -2.78444 D127 1.97635 0.00049 0.00058 -0.00217 -0.00162 1.97473 D128 0.48886 -0.00094 -0.00121 -0.00803 -0.00921 0.47965 D129 1.22339 0.00387 0.00173 0.03527 0.03679 1.26018 D130 1.12043 -0.00066 -0.00186 -0.02603 -0.02784 1.09259 D131 1.46520 -0.00069 -0.00046 -0.02895 -0.02939 1.43581 D132 1.06870 0.00002 -0.00033 -0.02554 -0.02592 1.04277 D133 0.39788 0.00021 -0.00286 -0.01811 -0.02097 0.37692 D134 0.55162 -0.00036 -0.00305 -0.02213 -0.02512 0.52650 D135 -2.44465 -0.00044 -0.00081 -0.02927 -0.03007 -2.47472 D136 -3.02078 0.00009 -0.00215 -0.02280 -0.02495 -3.04574 D137 2.93383 -0.00005 -0.00347 -0.02108 -0.02452 2.90931 D138 -2.97959 -0.00049 -0.00334 -0.02460 -0.02787 -3.00745 D139 -2.35347 -0.00076 -0.00127 -0.02970 -0.03092 -2.38439 D140 -1.04256 0.00005 -0.00226 -0.02198 -0.02418 -1.06673 D141 -1.33674 -0.00262 -0.00044 -0.03638 -0.03658 -1.37332 D142 1.35196 0.00266 0.00030 0.03830 0.03835 1.39031 D143 -1.24087 -0.00407 -0.00162 -0.03889 -0.04028 -1.28115 D144 -0.41811 -0.00034 0.00280 0.01788 0.02068 -0.39743 D145 -1.12573 0.00012 0.00025 0.02627 0.02657 -1.09916 D146 -1.46323 0.00069 0.00051 0.03012 0.03059 -1.43264 D147 -1.08904 0.00066 0.00191 0.02760 0.02945 -1.05959 D148 -0.53065 0.00042 0.00303 0.02392 0.02689 -0.50377 D149 2.47528 0.00040 0.00081 0.02997 0.03077 2.50606 D150 2.33902 0.00075 0.00118 0.03120 0.03234 2.37136 D151 2.92606 0.00066 0.00318 0.02741 0.03051 2.95657 D152 -2.93256 0.00011 0.00349 0.02292 0.02637 -2.90619 D153 3.06281 -0.00018 0.00225 0.02312 0.02537 3.08818 D154 1.04547 0.00013 0.00223 0.02401 0.02616 1.07163 Item Value Threshold Converged? Maximum Force 0.007431 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.116237 0.001800 NO RMS Displacement 0.018076 0.001200 NO Predicted change in Energy=-1.513053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684301 1.989757 -1.574419 2 6 0 -2.017531 2.021863 -1.088278 3 6 0 -1.967413 2.296153 0.312105 4 6 0 -0.602928 2.434754 0.680097 5 6 0 0.191672 2.228867 -0.479520 6 6 0 -1.651098 -2.300066 0.504872 7 6 0 -2.200631 -1.986489 -0.767463 8 6 0 -3.160626 -0.952295 -0.592187 9 6 0 -3.208845 -0.629724 0.793334 10 6 0 -2.276890 -1.463122 1.470080 11 1 0 -0.378734 1.780610 -2.599089 12 1 0 -2.921500 1.871880 -1.676756 13 1 0 -2.825605 2.395426 0.975120 14 1 0 -0.224877 2.626922 1.683617 15 1 0 1.278240 2.258185 -0.523309 16 1 0 -0.855639 -3.018363 0.699043 17 1 0 -1.929951 -2.451937 -1.715407 18 1 0 -3.762913 -0.499251 -1.377991 19 1 0 -3.855278 0.114714 1.254949 20 1 0 -2.072141 -1.454722 2.540982 21 16 0 0.696686 -1.190222 -1.724596 22 16 0 2.468245 -0.151089 -1.678136 23 16 0 3.341760 -0.588882 0.130466 24 16 0 2.441586 0.528365 1.602885 25 16 0 0.682248 -0.430999 2.053568 26 21 0 -0.948020 0.046770 -0.012547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419460 0.000000 3 C 2.302005 1.427872 0.000000 4 C 2.299453 2.301896 1.420016 0.000000 5 C 1.422429 2.300872 2.300618 1.420736 0.000000 6 C 4.864230 4.620765 4.611121 4.852616 4.987591 7 C 4.331393 4.025337 4.422768 4.918890 4.855435 8 C 3.968959 3.224653 3.576858 4.430871 4.622811 9 C 4.340652 3.462745 3.214574 4.024258 4.621170 10 C 4.871107 4.331002 3.945735 4.315050 4.850311 11 H 1.089524 2.241965 3.356298 3.351303 2.240284 12 H 2.242639 1.089019 2.246299 3.353709 3.354498 13 H 3.354086 2.247252 1.089007 2.242515 3.353755 14 H 3.351394 3.356055 2.242072 1.089451 2.238553 15 H 2.242421 3.352185 3.351660 2.240124 1.087845 16 H 5.502658 5.472512 5.443330 5.459002 5.478986 17 H 4.615211 4.518390 5.163000 5.601712 5.285700 18 H 3.963786 3.079985 3.727536 4.778035 4.887599 19 H 4.645019 3.536275 3.035072 4.036189 4.884243 20 H 5.543199 5.026047 4.364392 4.555162 5.274192 21 S 3.470150 4.253159 4.837394 4.540043 3.673611 22 S 3.812155 5.019147 5.442896 4.656174 3.504805 23 S 5.075941 6.084680 6.045142 5.000504 4.270228 24 S 4.690639 5.418175 4.922444 3.708763 3.505742 25 S 4.570537 4.814201 4.182195 3.427921 3.705683 26 Sc 2.506829 2.490390 2.490840 2.510241 2.505695 6 7 8 9 10 6 C 0.000000 7 C 1.420969 0.000000 8 C 2.301890 1.421925 0.000000 9 C 2.302136 2.300738 1.423392 0.000000 10 C 1.422575 2.299202 2.301061 1.421647 0.000000 11 H 5.282556 4.567843 4.385811 5.032670 5.539217 12 H 4.876326 4.029079 3.034705 3.527312 4.630371 13 H 4.862946 4.756928 3.711593 3.054742 3.928672 14 H 5.262961 5.585245 5.158362 4.505820 4.580918 15 H 5.515055 5.493579 5.478636 5.496135 5.519118 16 H 1.089224 2.241519 3.353935 3.354410 2.243486 17 H 2.242869 1.090186 2.241676 3.354074 3.353424 18 H 3.353785 2.241729 1.088801 2.244697 3.353927 19 H 3.354428 3.353068 2.243426 1.088647 2.242133 20 H 2.244466 3.353371 3.354695 2.242095 1.090331 21 S 3.422626 3.153504 4.027135 4.680523 4.372937 22 S 5.133480 5.098669 5.788385 6.210202 5.843714 23 S 5.291216 5.785990 6.552505 6.584185 5.841925 24 S 5.094676 5.787333 6.196408 5.824424 5.123248 25 S 3.366954 4.323050 4.694619 4.094910 3.187825 26 Sc 2.503933 2.504611 2.495944 2.493675 2.498770 11 12 13 14 15 11 H 0.000000 12 H 2.706416 0.000000 13 H 4.374945 2.704763 0.000000 14 H 4.368236 4.374240 2.705429 0.000000 15 H 2.698612 4.372355 4.371002 2.695524 0.000000 16 H 5.842538 5.816071 5.767677 5.765109 5.821472 17 H 4.593650 4.436221 5.615875 6.344718 5.822270 18 H 4.259285 2.533672 3.846405 5.627086 5.809230 19 H 5.451163 3.543228 2.517971 4.435624 5.840349 20 H 6.305183 5.438475 4.224130 4.561499 5.865203 21 S 3.278278 4.740256 5.705424 5.199594 3.697675 22 S 3.561588 5.756888 6.445879 5.125586 2.924781 23 S 5.187200 6.967771 6.903327 5.047234 3.576496 24 S 5.213340 6.428357 5.623460 3.394183 2.977642 25 S 5.259669 5.674996 4.632145 3.211016 3.771898 26 Sc 3.165515 3.161525 3.164964 3.171292 3.179224 16 17 18 19 20 16 H 0.000000 17 H 2.702693 0.000000 18 H 4.371755 2.699368 0.000000 19 H 4.372990 4.372368 2.705154 0.000000 20 H 2.705105 4.373957 4.373784 2.701220 0.000000 21 S 3.409668 2.913972 4.526102 5.594723 5.092300 22 S 4.992038 4.963811 6.248091 6.975714 6.333682 23 S 4.883013 5.888052 7.263599 7.318256 5.989207 24 S 4.926247 6.245286 6.959701 6.320021 5.018605 25 S 3.300649 5.011282 5.616023 4.639477 2.978631 26 Sc 3.148005 3.179222 3.175878 3.172272 3.168381 21 22 23 24 25 21 S 0.000000 22 S 2.054355 0.000000 23 S 3.286226 2.055659 0.000000 24 S 4.131628 3.350742 2.055864 0.000000 25 S 3.853719 4.146535 3.285765 2.053963 0.000000 26 Sc 2.676998 3.805812 4.338977 3.785629 2.674859 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757327 2.175377 -1.331971 2 6 0 -2.090030 2.146326 -0.844197 3 6 0 -2.038939 2.254897 0.578625 4 6 0 -0.674397 2.353557 0.959068 5 6 0 0.119332 2.287265 -0.217405 6 6 0 -1.709148 -2.331302 0.231556 7 6 0 -2.261183 -1.872549 -0.994803 8 6 0 -3.223931 -0.868885 -0.698751 9 6 0 -3.271333 -0.710921 0.715054 10 6 0 -2.336130 -1.615024 1.288702 11 1 0 -0.452450 2.088574 -2.374362 12 1 0 -2.994305 2.063566 -1.445364 13 1 0 -2.896577 2.273269 1.249486 14 1 0 -0.295637 2.428029 1.977841 15 1 0 1.205755 2.324776 -0.258453 16 1 0 -0.911379 -3.064998 0.339551 17 1 0 -1.990358 -2.222977 -1.990976 18 1 0 -3.828510 -0.328756 -1.425546 19 1 0 -3.919326 -0.027606 1.261258 20 1 0 -2.130058 -1.731467 2.353032 21 16 0 0.632621 -0.960972 -1.854754 22 16 0 2.401238 0.070894 -1.688550 23 16 0 3.278287 -0.573041 0.055545 24 16 0 2.376755 0.361392 1.649486 25 16 0 0.620756 -0.649433 1.986333 26 21 0 -1.013483 0.062081 -0.008129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4645450 0.2661391 0.2625457 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.5792393997 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30658 LenP2D= 69201. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.90D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999780 -0.018939 0.000747 0.008956 Ang= -2.40 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16595712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 760 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 964. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2218 420. Error on total polarization charges = 0.02595 SCF Done: E(RMN15L) = -3138.69057689 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30658 LenP2D= 69201. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341529 0.000853553 0.000128470 2 6 0.000384360 0.002516956 0.000366213 3 6 0.000510767 0.002213102 -0.001312438 4 6 -0.000356881 0.001138744 -0.000559481 5 6 -0.000781678 0.003817774 -0.000886737 6 6 -0.001709784 -0.000543369 0.000066656 7 6 -0.002258303 -0.001378661 0.000700120 8 6 -0.000897664 -0.001583085 0.000637984 9 6 -0.000977937 -0.001678690 -0.000033225 10 6 -0.001994829 -0.001551373 -0.000240720 11 1 0.000271046 -0.000579005 0.000014279 12 1 0.000029878 -0.000801992 -0.000042847 13 1 0.000031326 -0.000708484 0.000285931 14 1 0.000333242 -0.000692003 0.000204833 15 1 -0.000941906 -0.000749310 0.000165694 16 1 0.000332480 0.000143377 0.000040989 17 1 0.000775425 0.000339230 0.000056818 18 1 0.000468794 0.000635492 -0.000114805 19 1 0.000547315 0.000657212 -0.000055836 20 1 0.000723338 0.000232178 -0.000157241 21 16 -0.001671828 0.001800619 0.001239238 22 16 -0.000456816 -0.000754112 0.001448697 23 16 0.000097306 0.000763142 -0.000219209 24 16 -0.000544718 -0.001244859 -0.001005253 25 16 -0.001831956 0.001346358 -0.001832772 26 21 0.010260554 -0.004192794 0.001104643 ------------------------------------------------------------------- Cartesian Forces: Max 0.010260554 RMS 0.001640229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003020887 RMS 0.000435826 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.90D-03 DEPred=-1.51D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 8.4853D-01 6.5780D-01 Trust test= 1.25D+00 RLast= 2.19D-01 DXMaxT set to 6.58D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00745 0.01572 0.01738 0.01741 0.02163 Eigenvalues --- 0.02355 0.02398 0.02425 0.02429 0.02453 Eigenvalues --- 0.02580 0.02651 0.02659 0.02702 0.02715 Eigenvalues --- 0.02738 0.03287 0.03320 0.03334 0.03344 Eigenvalues --- 0.03354 0.03395 0.03408 0.03423 0.03699 Eigenvalues --- 0.04477 0.04915 0.05123 0.05278 0.06747 Eigenvalues --- 0.07064 0.07236 0.07378 0.07533 0.07705 Eigenvalues --- 0.07794 0.07972 0.08140 0.08228 0.09296 Eigenvalues --- 0.10195 0.14535 0.16455 0.17939 0.18241 Eigenvalues --- 0.18577 0.18754 0.20868 0.25883 0.28894 Eigenvalues --- 0.29020 0.29091 0.29379 0.29715 0.30808 Eigenvalues --- 0.30912 0.31550 0.32663 0.32966 0.34592 Eigenvalues --- 0.34815 0.34870 0.34930 0.34949 0.35011 Eigenvalues --- 0.35019 0.35037 0.35144 0.35151 0.35158 Eigenvalues --- 0.35178 0.36091 RFO step: Lambda=-8.99246864D-04 EMin= 7.45473004D-03 Quartic linear search produced a step of 0.51146. Iteration 1 RMS(Cart)= 0.01225368 RMS(Int)= 0.00009042 Iteration 2 RMS(Cart)= 0.00006801 RMS(Int)= 0.00005426 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68239 -0.00033 0.00115 -0.00111 -0.00003 2.68236 R2 2.68800 -0.00057 -0.00006 -0.00207 -0.00213 2.68587 R3 2.05890 0.00016 0.00052 0.00046 0.00099 2.05989 R4 4.73722 0.00110 0.01561 0.01378 0.02939 4.76661 R5 2.69829 -0.00053 -0.00155 -0.00049 -0.00212 2.69617 R6 2.05795 0.00010 0.00078 0.00013 0.00091 2.05886 R7 4.70615 0.00102 0.01426 0.02181 0.03612 4.74227 R8 2.68344 -0.00037 0.00160 -0.00129 0.00027 2.68371 R9 2.05792 0.00010 0.00075 0.00012 0.00088 2.05880 R10 4.70701 0.00102 0.01447 0.02198 0.03649 4.74350 R11 2.68480 -0.00053 0.00048 -0.00198 -0.00154 2.68326 R12 2.05876 0.00020 0.00075 0.00053 0.00128 2.06004 R13 4.74367 0.00115 0.01415 0.01618 0.03033 4.77400 R14 2.05573 -0.00097 0.00384 -0.00584 -0.00200 2.05373 R15 4.73508 0.00154 0.00947 0.04390 0.05340 4.78848 R16 2.68524 -0.00045 -0.00061 -0.00121 -0.00195 2.68330 R17 2.68828 -0.00048 -0.00108 -0.00142 -0.00265 2.68562 R18 2.05833 0.00016 0.00074 0.00037 0.00111 2.05944 R19 4.73175 0.00145 0.01689 0.02552 0.04248 4.77422 R20 2.68705 -0.00026 0.00045 -0.00069 -0.00029 2.68676 R21 2.06015 0.00001 0.00053 -0.00016 0.00037 2.06052 R22 4.73303 0.00132 0.01418 0.02888 0.04312 4.77615 R23 2.68982 -0.00033 0.00097 -0.00099 -0.00012 2.68970 R24 2.05754 0.00009 0.00102 -0.00004 0.00098 2.05852 R25 4.71665 0.00082 0.01422 0.01622 0.03049 4.74714 R26 2.68652 -0.00021 0.00028 -0.00068 -0.00046 2.68607 R27 2.05725 0.00009 0.00114 -0.00010 0.00104 2.05828 R28 4.71236 0.00079 0.01263 0.01605 0.02872 4.74108 R29 2.06043 -0.00003 0.00046 -0.00030 0.00016 2.06059 R30 4.72199 0.00126 0.01386 0.02768 0.04161 4.76360 R31 3.88217 -0.00064 -0.00450 -0.00095 -0.00545 3.87672 R32 5.05879 -0.00287 -0.02871 -0.03889 -0.06759 4.99120 R33 3.88463 -0.00102 -0.00517 -0.00290 -0.00807 3.87656 R34 3.88502 -0.00093 -0.00525 -0.00244 -0.00769 3.87733 R35 3.88143 -0.00069 -0.00495 -0.00109 -0.00605 3.87538 R36 5.05475 -0.00302 -0.02854 -0.04191 -0.07046 4.98430 A1 1.88703 -0.00017 0.00116 -0.00201 -0.00090 1.88614 A2 2.20168 0.00011 0.00048 0.00240 0.00286 2.20455 A3 2.19380 0.00007 -0.00185 -0.00002 -0.00186 2.19194 A4 2.05633 -0.00047 -0.00434 -0.00826 -0.01258 2.04375 A5 1.88312 0.00003 -0.00022 0.00048 0.00023 1.88334 A6 2.20367 -0.00009 -0.00023 -0.00141 -0.00172 2.20195 A7 2.19637 0.00006 0.00048 0.00103 0.00148 2.19785 A8 2.07222 -0.00061 -0.00520 -0.01031 -0.01548 2.05673 A9 1.88245 0.00008 -0.00035 0.00086 0.00049 1.88294 A10 2.19809 0.00000 0.00019 0.00070 0.00084 2.19893 A11 2.20255 -0.00007 0.00023 -0.00139 -0.00124 2.20131 A12 2.07623 -0.00062 -0.00508 -0.01041 -0.01548 2.06076 A13 1.88784 -0.00020 0.00089 -0.00218 -0.00134 1.88650 A14 2.20107 0.00009 0.00105 0.00253 0.00356 2.20462 A15 2.19360 0.00010 -0.00215 -0.00011 -0.00223 2.19137 A16 2.05971 -0.00051 -0.00512 -0.00976 -0.01486 2.04485 A17 1.88410 0.00027 -0.00158 0.00347 0.00175 1.88585 A18 2.20019 -0.00012 0.00072 -0.00153 -0.00099 2.19920 A19 2.19886 -0.00014 0.00092 -0.00170 -0.00098 2.19788 A20 2.07748 -0.00046 -0.00917 -0.00588 -0.01500 2.06248 A21 1.88343 0.00004 0.00075 0.00014 0.00090 1.88433 A22 2.19886 -0.00000 -0.00018 0.00018 -0.00000 2.19885 A23 2.19973 -0.00005 -0.00074 -0.00030 -0.00106 2.19867 A24 2.03740 -0.00028 -0.00303 -0.00484 -0.00782 2.02959 A25 1.88728 0.00002 -0.00017 -0.00010 -0.00027 1.88701 A26 2.19979 -0.00003 -0.00165 -0.00189 -0.00362 2.19618 A27 2.19609 0.00001 0.00181 0.00190 0.00364 2.19973 A28 2.07659 -0.00047 -0.00592 -0.00869 -0.01458 2.06202 A29 1.88355 -0.00003 -0.00032 0.00003 -0.00030 1.88326 A30 2.19831 0.00002 0.00049 0.00076 0.00127 2.19958 A31 2.20121 0.00002 -0.00008 -0.00071 -0.00087 2.20034 A32 2.08452 -0.00064 -0.00532 -0.01099 -0.01632 2.06820 A33 1.88421 -0.00005 -0.00022 -0.00023 -0.00046 1.88375 A34 2.19917 0.00001 0.00033 0.00014 0.00041 2.19957 A35 2.19973 0.00005 -0.00004 0.00017 0.00014 2.19986 A36 2.08274 -0.00066 -0.00598 -0.01123 -0.01720 2.06553 A37 1.88629 0.00002 -0.00003 0.00012 0.00010 1.88638 A38 2.19979 -0.00001 -0.00176 -0.00224 -0.00407 2.19572 A39 2.19707 -0.00001 0.00177 0.00203 0.00372 2.20080 A40 2.06946 -0.00046 -0.00557 -0.00788 -0.01341 2.05604 A41 1.85628 -0.00029 -0.01528 0.00781 -0.00769 1.84859 A42 1.85314 0.00071 -0.00233 0.00767 0.00515 1.85830 A43 1.90533 -0.00117 -0.02400 0.00138 -0.02282 1.88251 A44 1.85289 0.00075 -0.00349 0.00852 0.00480 1.85769 A45 1.84330 -0.00032 -0.01562 0.00695 -0.00890 1.83440 A46 0.95736 -0.00039 -0.00349 -0.00405 -0.00750 0.94986 A47 0.95222 -0.00035 -0.00377 -0.00274 -0.00650 0.94572 A48 2.65672 0.00009 0.00064 -0.00146 -0.00094 2.65578 A49 2.08752 0.00034 0.00221 0.00155 0.00369 2.09121 A50 1.83259 0.00032 0.00150 -0.00006 0.00141 1.83400 A51 2.10249 0.00018 -0.00030 -0.00176 -0.00206 2.10043 A52 2.67693 0.00001 -0.00195 -0.00439 -0.00633 2.67059 A53 1.46565 0.00007 0.00081 0.00156 0.00236 1.46802 A54 2.15985 -0.00005 -0.00156 0.00283 0.00121 2.16106 A55 0.95668 -0.00038 -0.00326 -0.00418 -0.00740 0.94929 A56 0.95718 -0.00052 -0.00196 -0.00862 -0.01051 0.94667 A57 2.36314 0.00013 -0.00117 -0.00284 -0.00402 2.35912 A58 1.87429 0.00038 0.00139 0.00095 0.00228 1.87657 A59 1.40649 0.00051 0.00240 0.00220 0.00453 1.41103 A60 1.53618 0.00041 0.00132 0.00099 0.00228 1.53846 A61 2.10265 0.00023 -0.00031 -0.00167 -0.00199 2.10066 A62 1.93272 -0.00009 -0.00065 -0.00069 -0.00134 1.93138 A63 2.39949 -0.00032 -0.00338 -0.00313 -0.00649 2.39300 A64 0.95697 -0.00053 -0.00189 -0.00871 -0.01053 0.94644 A65 2.35259 0.00017 -0.00086 -0.00193 -0.00282 2.34977 A66 2.17453 0.00019 -0.00036 -0.00194 -0.00231 2.17222 A67 1.59974 0.00039 0.00136 0.00100 0.00232 1.60206 A68 1.40182 0.00053 0.00237 0.00268 0.00499 1.40681 A69 1.82420 0.00045 0.00169 0.00205 0.00367 1.82787 A70 2.42202 -0.00031 -0.00265 -0.00238 -0.00500 2.41702 A71 1.88605 -0.00013 -0.00151 -0.00207 -0.00358 1.88247 A72 2.63252 0.00017 0.00117 0.00053 0.00157 2.63409 A73 2.74970 -0.00003 -0.00179 -0.00468 -0.00646 2.74324 A74 2.17332 0.00017 -0.00008 -0.00174 -0.00183 2.17150 A75 1.86872 0.00033 0.00153 0.00051 0.00201 1.87073 A76 2.07626 0.00040 0.00249 0.00288 0.00530 2.08156 A77 2.13126 -0.00007 -0.00133 0.00188 0.00051 2.13177 A78 1.44345 0.00007 -0.00007 0.00123 0.00116 1.44461 A79 2.64303 0.00014 0.00080 0.00038 0.00101 2.64403 A80 2.35818 -0.00000 0.00041 -0.00604 -0.00563 2.35255 A81 2.35866 -0.00000 0.00047 -0.00610 -0.00562 2.35304 A82 2.64390 0.00016 0.00129 0.00037 0.00148 2.64538 A83 1.57457 0.00021 -0.00041 0.00642 0.00594 1.58051 A84 1.59308 0.00023 -0.00048 0.00694 0.00638 1.59946 A85 0.95686 -0.00038 -0.00354 -0.00499 -0.00848 0.94838 A86 0.95744 -0.00037 -0.00344 -0.00494 -0.00833 0.94911 A87 1.44202 0.00007 0.00258 0.00193 0.00448 1.44650 A88 1.41427 0.00010 0.00320 0.00240 0.00555 1.41982 A89 0.95667 -0.00035 -0.00281 -0.00526 -0.00803 0.94864 A90 0.95493 -0.00044 -0.00313 -0.00665 -0.00972 0.94521 A91 1.30713 0.00005 0.00195 0.00164 0.00359 1.31072 A92 1.97428 -0.00013 0.00125 -0.00040 0.00080 1.97509 A93 0.95757 -0.00035 -0.00295 -0.00524 -0.00815 0.94941 A94 1.78356 -0.00016 0.00003 -0.00217 -0.00211 1.78144 A95 2.27598 -0.00032 -0.00065 -0.00409 -0.00473 2.27125 A96 2.26314 -0.00030 -0.00081 -0.00351 -0.00430 2.25884 A97 1.82812 -0.00021 -0.00015 -0.00369 -0.00382 1.82429 A98 2.01196 -0.00019 0.00044 -0.00136 -0.00093 2.01102 A99 1.32625 0.00001 0.00201 0.00050 0.00251 1.32877 A100 1.60781 0.00034 0.00264 0.00747 0.01009 1.61790 A101 3.32032 -0.00039 -0.00313 -0.01145 -0.01453 3.30579 A102 3.06625 0.00014 0.00141 0.00480 0.00613 3.07238 D1 0.01048 -0.00028 0.00407 -0.01711 -0.01302 -0.00254 D2 -3.13841 0.00020 0.00759 -0.00392 0.00367 -3.13474 D3 3.11435 -0.00035 -0.00311 -0.00687 -0.00998 3.10436 D4 -0.03455 0.00013 0.00040 0.00632 0.00671 -0.02784 D5 -0.01942 0.00045 -0.00578 0.02687 0.02110 0.00168 D6 3.13114 -0.00026 -0.01021 -0.00103 -0.01125 3.11990 D7 -3.12350 0.00052 0.00133 0.01662 0.01796 -3.10554 D8 0.02706 -0.00019 -0.00311 -0.01127 -0.01439 0.01267 D9 -2.79177 -0.00011 -0.00064 -0.00331 -0.00393 -2.79569 D10 2.78088 -0.00004 -0.00072 -0.00177 -0.00251 2.77837 D11 -0.68316 -0.00040 -0.00856 -0.01518 -0.02366 -0.70682 D12 -0.81108 -0.00017 -0.00332 -0.00783 -0.01116 -0.82224 D13 -1.37356 -0.00000 -0.00134 -0.00352 -0.00488 -1.37844 D14 -1.93216 0.00007 -0.00066 -0.00144 -0.00210 -1.93427 D15 -2.02526 0.00018 -0.00082 0.00345 0.00254 -2.02273 D16 0.38997 -0.00017 -0.00120 -0.00537 -0.00655 0.38343 D17 1.93500 0.00029 0.00274 0.00436 0.00710 1.94210 D18 0.00245 0.00001 -0.00081 0.00080 -0.00002 0.00244 D19 3.12978 0.00049 0.00345 0.01333 0.01680 -3.13661 D20 -3.13188 -0.00047 -0.00430 -0.01231 -0.01664 3.13466 D21 -0.00455 0.00001 -0.00004 0.00022 0.00017 -0.00438 D22 -2.78348 -0.00010 -0.00157 -0.00082 -0.00240 -2.78588 D23 2.79202 0.00002 -0.00121 0.00105 -0.00017 2.79185 D24 -0.27423 -0.00012 -0.00262 -0.00375 -0.00630 -0.28054 D25 0.08956 -0.00020 -0.00248 -0.00514 -0.00759 0.08198 D26 -0.25164 -0.00005 -0.00100 -0.00172 -0.00272 -0.25436 D27 -0.81878 0.00013 0.00041 0.00043 0.00083 -0.81795 D28 -0.93663 0.00013 0.00046 0.00212 0.00257 -0.93406 D29 1.48603 -0.00004 -0.00005 -0.00320 -0.00324 1.48279 D30 -2.73545 0.00010 0.00032 0.00603 0.00631 -2.72914 D31 -0.01447 0.00027 -0.00277 0.01585 0.01307 -0.00140 D32 -3.11794 0.00042 0.00421 0.00908 0.01330 -3.10463 D33 3.14144 -0.00021 -0.00704 0.00326 -0.00380 3.13764 D34 0.03797 -0.00007 -0.00006 -0.00351 -0.00356 0.03441 D35 2.78455 0.00005 0.00114 0.00056 0.00170 2.78625 D36 -2.78969 -0.00007 0.00057 -0.00118 -0.00061 -2.79030 D37 0.24226 0.00017 0.00301 0.00598 0.00893 0.25119 D38 0.96272 -0.00009 -0.00013 -0.00042 -0.00055 0.96217 D39 0.91297 -0.00013 -0.00038 0.00060 0.00023 0.91320 D40 0.36702 0.00002 0.00092 0.00249 0.00342 0.37044 D41 -0.03017 0.00019 0.00255 0.00609 0.00861 -0.02156 D42 2.84515 -0.00005 0.00011 -0.00271 -0.00256 2.84258 D43 -1.42140 0.00008 0.00022 0.00539 0.00563 -1.41577 D44 0.02095 -0.00044 0.00527 -0.02638 -0.02112 -0.00017 D45 -3.12960 0.00026 0.00970 0.00149 0.01120 -3.11841 D46 3.12463 -0.00059 -0.00161 -0.01958 -0.02119 3.10343 D47 -0.02593 0.00012 0.00282 0.00829 0.01112 -0.01481 D48 -2.78112 0.00001 0.00112 0.00201 0.00312 -2.77800 D49 2.79104 0.00007 0.00133 0.00327 0.00456 2.79560 D50 0.66836 0.00040 0.00885 0.01596 0.02482 0.69318 D51 2.06628 -0.00008 0.00263 -0.00032 0.00238 2.06865 D52 2.03548 -0.00005 0.00177 0.00283 0.00461 2.04008 D53 1.48409 -0.00000 0.00246 0.00449 0.00696 1.49105 D54 0.89557 0.00014 0.00422 0.00844 0.01268 0.90825 D55 -1.85231 -0.00023 -0.00057 -0.00134 -0.00191 -1.85422 D56 -0.31783 0.00022 0.00273 0.00804 0.01075 -0.30708 D57 -2.78399 -0.00003 -0.00069 0.00041 -0.00027 -2.78426 D58 2.78269 0.00000 0.00103 -0.00054 0.00046 2.78315 D59 -1.77083 -0.00056 -0.00337 -0.02006 -0.02340 -1.79423 D60 -2.64687 -0.00013 -0.00028 -0.00427 -0.00450 -2.65137 D61 2.80381 0.00013 0.00154 0.00448 0.00597 2.80978 D62 1.92543 0.00054 0.00448 0.02019 0.02468 1.95011 D63 -0.76823 -0.00014 -0.00055 -0.00260 -0.00316 -0.77139 D64 0.83967 0.00020 0.00208 0.00504 0.00714 0.84681 D65 0.00498 0.00011 -0.00238 0.00753 0.00515 0.01013 D66 3.14003 -0.00036 -0.00630 -0.00592 -0.01218 3.12784 D67 -3.08722 0.00030 0.00161 0.00709 0.00869 -3.07852 D68 0.04783 -0.00016 -0.00231 -0.00636 -0.00864 0.03919 D69 -0.00368 -0.00011 0.00177 -0.00735 -0.00558 -0.00926 D70 -3.13643 0.00031 0.00571 0.00434 0.01001 -3.12642 D71 3.08848 -0.00030 -0.00221 -0.00689 -0.00908 3.07940 D72 -0.04427 0.00013 0.00174 0.00480 0.00650 -0.03776 D73 1.93265 0.00037 0.00797 0.01250 0.02042 1.95307 D74 2.81189 0.00011 0.00241 0.00295 0.00532 2.81722 D75 -2.63513 -0.00012 -0.00175 -0.00345 -0.00515 -2.64028 D76 -1.76720 -0.00034 -0.00626 -0.01196 -0.01824 -1.78544 D77 2.78462 0.00003 0.00038 0.00040 0.00078 2.78541 D78 -2.78570 0.00001 0.00034 0.00018 0.00053 -2.78517 D79 0.85438 0.00014 0.00098 0.00272 0.00371 0.85809 D80 -0.77466 -0.00018 -0.00083 -0.00426 -0.00510 -0.77976 D81 -0.00437 -0.00007 0.00209 -0.00484 -0.00275 -0.00712 D82 -3.13061 -0.00045 -0.00317 -0.01028 -0.01348 3.13909 D83 -3.13944 0.00040 0.00600 0.00859 0.01466 -3.12478 D84 0.01751 0.00002 0.00074 0.00316 0.00393 0.02144 D85 0.89405 0.00013 0.00521 0.00723 0.01248 0.90653 D86 1.48064 -0.00001 0.00341 0.00440 0.00784 1.48848 D87 2.03970 -0.00013 0.00183 0.00233 0.00418 2.04388 D88 2.08444 0.00001 0.00111 0.00536 0.00640 2.09085 D89 0.66679 0.00061 0.00619 0.02402 0.03016 0.69696 D90 2.78304 0.00004 0.00259 0.00221 0.00480 2.78784 D91 -2.78791 0.00003 0.00212 0.00168 0.00383 -2.78408 D92 -0.39460 0.00015 0.00390 0.00491 0.00879 -0.38581 D93 -1.89177 -0.00029 0.00043 -0.00438 -0.00394 -1.89571 D94 0.00209 -0.00000 -0.00099 0.00029 -0.00069 0.00139 D95 -3.12640 -0.00038 -0.00532 -0.00565 -0.01100 -3.13739 D96 3.12830 0.00038 0.00429 0.00576 0.01006 3.13836 D97 -0.00019 -0.00000 -0.00004 -0.00019 -0.00024 -0.00042 D98 -0.01428 0.00011 0.00200 0.00141 0.00342 -0.01086 D99 0.37677 0.00002 0.00057 0.00022 0.00080 0.37757 D100 0.92734 -0.00022 -0.00148 -0.00250 -0.00394 0.92340 D101 0.98092 -0.00013 -0.00162 -0.00174 -0.00336 0.97756 D102 0.26325 0.00015 0.00043 0.00482 0.00520 0.26845 D103 -2.78423 -0.00004 -0.00089 -0.00164 -0.00251 -2.78674 D104 2.78850 0.00011 0.00015 0.00025 0.00040 2.78891 D105 -1.53178 0.00001 0.00083 0.00034 0.00119 -1.53059 D106 2.94483 -0.00017 -0.00256 -0.00622 -0.00874 2.93610 D107 0.00099 0.00007 -0.00048 0.00436 0.00387 0.00486 D108 3.13375 -0.00036 -0.00442 -0.00734 -0.01182 3.12193 D109 3.12947 0.00045 0.00386 0.01031 0.01418 -3.13954 D110 -0.02096 0.00002 -0.00008 -0.00139 -0.00151 -0.02247 D111 -0.92587 0.00011 0.00109 -0.00024 0.00084 -0.92503 D112 -0.81556 0.00020 0.00089 0.00109 0.00195 -0.81361 D113 -0.24637 -0.00006 -0.00124 -0.00162 -0.00285 -0.24922 D114 0.09439 -0.00014 -0.00252 -0.00316 -0.00569 0.08871 D115 -0.26389 -0.00016 -0.00163 -0.00566 -0.00724 -0.27112 D116 2.78702 0.00006 0.00021 0.00082 0.00101 2.78803 D117 -2.78732 -0.00009 -0.00078 -0.00111 -0.00188 -2.78921 D118 -2.83255 0.00007 0.00087 0.00239 0.00323 -2.82932 D119 1.60859 -0.00005 -0.00226 -0.00280 -0.00508 1.60351 D120 -1.98580 -0.00009 -0.00160 -0.00815 -0.00964 -1.99544 D121 -1.91617 0.00011 -0.00179 -0.00333 -0.00514 -1.92132 D122 -1.35985 0.00001 -0.00319 -0.00475 -0.00797 -1.36782 D123 -0.79931 -0.00012 -0.00486 -0.00781 -0.01271 -0.81202 D124 -0.66740 -0.00059 -0.00642 -0.02429 -0.03070 -0.69810 D125 2.78782 0.00001 -0.00207 -0.00192 -0.00400 2.78382 D126 -2.78444 -0.00002 -0.00260 -0.00257 -0.00516 -2.78960 D127 1.97473 0.00023 -0.00083 0.00196 0.00110 1.97582 D128 0.47965 -0.00021 -0.00471 -0.00721 -0.01191 0.46775 D129 1.26018 0.00037 0.01882 -0.01052 0.00817 1.26835 D130 1.09259 -0.00006 -0.01424 0.00852 -0.00569 1.08690 D131 1.43581 -0.00019 -0.01503 0.00740 -0.00759 1.42823 D132 1.04277 0.00004 -0.01326 0.01136 -0.00193 1.04085 D133 0.37692 0.00032 -0.01072 0.01254 0.00181 0.37872 D134 0.52650 0.00026 -0.01285 0.01369 0.00084 0.52735 D135 -2.47472 -0.00004 -0.01538 0.00496 -0.01040 -2.48512 D136 -3.04574 0.00026 -0.01276 0.00910 -0.00370 -3.04944 D137 2.90931 0.00029 -0.01254 0.00888 -0.00367 2.90564 D138 -3.00745 0.00012 -0.01425 0.00598 -0.00825 -3.01571 D139 -2.38439 -0.00016 -0.01581 0.00223 -0.01353 -2.39792 D140 -1.06673 0.00003 -0.01237 0.00648 -0.00588 -1.07261 D141 -1.37332 0.00047 -0.01871 0.02021 0.00162 -1.37170 D142 1.39031 -0.00041 0.01961 -0.01902 0.00046 1.39078 D143 -1.28115 -0.00043 -0.02060 0.00910 -0.01138 -1.29253 D144 -0.39743 -0.00035 0.01058 -0.01336 -0.00279 -0.40022 D145 -1.09916 -0.00008 0.01359 -0.01301 0.00061 -1.09855 D146 -1.43264 0.00018 0.01565 -0.00724 0.00836 -1.42428 D147 -1.05959 0.00007 0.01506 -0.00749 0.00754 -1.05206 D148 -0.50377 -0.00027 0.01375 -0.01344 0.00029 -0.50348 D149 2.50606 -0.00002 0.01574 -0.00572 0.01002 2.51608 D150 2.37136 0.00017 0.01654 -0.00153 0.01497 2.38633 D151 2.95657 -0.00005 0.01560 -0.00403 0.01152 2.96810 D152 -2.90619 -0.00029 0.01349 -0.00852 0.00496 -2.90123 D153 3.08818 -0.00032 0.01298 -0.00997 0.00305 3.09123 D154 1.07163 -0.00004 0.01338 -0.00659 0.00676 1.07839 Item Value Threshold Converged? Maximum Force 0.003021 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.061174 0.001800 NO RMS Displacement 0.012250 0.001200 NO Predicted change in Energy=-6.485242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673250 2.000028 -1.576888 2 6 0 -2.005997 2.036499 -1.089775 3 6 0 -1.954346 2.310949 0.309376 4 6 0 -0.589301 2.445588 0.677311 5 6 0 0.201851 2.254005 -0.486113 6 6 0 -1.664370 -2.322697 0.508153 7 6 0 -2.211769 -2.007683 -0.763597 8 6 0 -3.163250 -0.965649 -0.589582 9 6 0 -3.210192 -0.642902 0.795876 10 6 0 -2.286590 -1.484928 1.472886 11 1 0 -0.365490 1.781225 -2.599440 12 1 0 -2.909590 1.874409 -1.676512 13 1 0 -2.811100 2.398801 0.976609 14 1 0 -0.206149 2.625539 1.681895 15 1 0 1.287579 2.274476 -0.529471 16 1 0 -0.868846 -3.041742 0.702585 17 1 0 -1.931852 -2.469075 -1.711066 18 1 0 -3.754876 -0.500191 -1.376952 19 1 0 -3.844098 0.113775 1.256255 20 1 0 -2.072452 -1.474875 2.542021 21 16 0 0.679102 -1.182018 -1.707977 22 16 0 2.441206 -0.132482 -1.663219 23 16 0 3.334072 -0.571074 0.130831 24 16 0 2.409214 0.544537 1.583384 25 16 0 0.660910 -0.427078 2.036174 26 21 0 -0.934904 0.039665 -0.011344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419445 0.000000 3 C 2.301276 1.426750 0.000000 4 C 2.299344 2.301516 1.420159 0.000000 5 C 1.421301 2.299198 2.298962 1.419922 0.000000 6 C 4.900578 4.655391 4.646963 4.890903 5.041581 7 C 4.369237 4.062528 4.457367 4.953811 4.905562 8 C 3.996263 3.256120 3.606337 4.457216 4.658410 9 C 4.364764 3.490695 3.246392 4.052394 4.655921 10 C 4.903968 4.364219 3.984071 4.354617 4.899962 11 H 1.090047 2.243995 3.356528 3.350905 2.238649 12 H 2.242080 1.089501 2.246510 3.354172 3.352940 13 H 3.354068 2.247087 1.089471 2.242356 3.352372 14 H 3.350987 3.356870 2.244764 1.090127 2.237132 15 H 2.239923 3.349361 3.348891 2.237919 1.086787 16 H 5.536578 5.504016 5.475784 5.494504 5.532117 17 H 4.644887 4.548813 5.189540 5.626785 5.325475 18 H 3.973348 3.094485 3.740069 4.787324 4.902537 19 H 4.651767 3.546737 3.048822 4.045521 4.897564 20 H 5.567596 5.052138 4.396716 4.587691 5.314752 21 S 3.459979 4.236836 4.817216 4.523049 3.677903 22 S 3.775565 4.981058 5.402070 4.616113 3.477875 23 S 5.058211 6.066766 6.025388 4.979131 4.262921 24 S 4.648371 5.372692 4.876880 3.664158 3.475277 25 S 4.552477 4.790946 4.161512 3.414930 3.709565 26 Sc 2.522382 2.509501 2.510150 2.526292 2.533953 6 7 8 9 10 6 C 0.000000 7 C 1.419939 0.000000 8 C 2.300705 1.421771 0.000000 9 C 2.300883 2.300311 1.423328 0.000000 10 C 1.421170 2.297983 2.300426 1.421405 0.000000 11 H 5.309086 4.597270 4.405940 5.049444 5.562573 12 H 4.892753 4.048581 3.051506 3.541174 4.646717 13 H 4.881289 4.775417 3.727799 3.073091 3.950285 14 H 5.290474 5.609785 5.176938 4.526809 4.611708 15 H 5.560995 5.535082 5.505625 5.522462 5.560327 16 H 1.089810 2.241073 3.353229 3.353362 2.242104 17 H 2.240068 1.090383 2.243738 3.354672 3.351408 18 H 3.353410 2.242747 1.089322 2.244599 3.353676 19 H 3.353695 3.353340 2.244065 1.089195 2.242457 20 H 2.240971 3.351179 3.355009 2.244026 1.090415 21 S 3.421146 3.151303 4.007654 4.656880 4.359469 22 S 5.134944 5.096653 5.766870 6.184333 5.832351 23 S 5.309895 5.798293 6.549037 6.578361 5.850477 24 S 5.096198 5.777165 6.168857 5.797232 5.116787 25 S 3.366771 4.311533 4.669995 4.070669 3.181838 26 Sc 2.526411 2.527430 2.512079 2.508872 2.520789 11 12 13 14 15 11 H 0.000000 12 H 2.707937 0.000000 13 H 4.376132 2.706240 0.000000 14 H 4.366702 4.376264 2.708248 0.000000 15 H 2.694570 4.369438 4.368399 2.691581 0.000000 16 H 5.866664 5.830375 5.783333 5.789325 5.867734 17 H 4.616032 4.452306 5.629644 6.359664 5.853391 18 H 4.264654 2.538301 3.851508 5.632068 5.817504 19 H 5.454126 3.546020 2.523218 4.441261 5.847355 20 H 6.320642 5.451103 4.242815 4.586534 5.897584 21 S 3.265989 4.713963 5.675453 5.174204 3.702225 22 S 3.523681 5.714789 6.400220 5.079858 2.899946 23 S 5.164731 6.944796 6.877401 5.015705 3.566691 24 S 5.169564 6.378492 5.572984 3.343710 2.952102 25 S 5.236317 5.641751 4.600340 3.193082 3.778048 26 Sc 3.171041 3.168352 3.172016 3.175671 3.194099 16 17 18 19 20 16 H 0.000000 17 H 2.698822 0.000000 18 H 4.371855 2.703989 0.000000 19 H 4.372180 4.374106 2.705308 0.000000 20 H 2.699493 4.370006 4.374803 2.704761 0.000000 21 S 3.415483 2.910946 4.498291 5.561034 5.071419 22 S 5.001726 4.958386 6.213581 6.934625 6.313412 23 S 4.908730 5.892788 7.247870 7.298064 5.988422 24 S 4.937902 6.227368 6.917445 6.276662 5.008227 25 S 3.309846 4.993393 5.581571 4.603900 2.970694 26 Sc 3.163721 3.190100 3.179397 3.174226 3.179233 21 22 23 24 25 21 S 0.000000 22 S 2.051472 0.000000 23 S 3.286843 2.051387 0.000000 24 S 4.099675 3.316596 2.051794 0.000000 25 S 3.819546 4.116036 3.285859 2.050762 0.000000 26 Sc 2.641228 3.762505 4.314786 3.739142 2.637576 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709260 2.212822 -1.297651 2 6 0 -2.042041 2.197610 -0.809504 3 6 0 -1.988959 2.282358 0.613737 4 6 0 -0.622972 2.352710 0.995811 5 6 0 0.167320 2.309997 -0.183084 6 6 0 -1.746461 -2.339097 0.192288 7 6 0 -2.289376 -1.851607 -1.025835 8 6 0 -3.230347 -0.832425 -0.713949 9 6 0 -3.275347 -0.696978 0.702205 10 6 0 -2.361045 -1.631228 1.260433 11 1 0 -0.402750 2.129286 -2.340377 12 1 0 -2.946667 2.124527 -1.412267 13 1 0 -2.845424 2.289157 1.287063 14 1 0 -0.238986 2.393065 2.015273 15 1 0 1.253243 2.324952 -0.223750 16 1 0 -0.958505 -3.085764 0.288716 17 1 0 -2.013255 -2.185284 -2.026511 18 1 0 -3.816424 -0.260029 -1.431931 19 1 0 -3.901951 -0.002051 1.259691 20 1 0 -2.147859 -1.766125 2.321263 21 16 0 0.610688 -0.936954 -1.852726 22 16 0 2.383363 0.079123 -1.669007 23 16 0 3.269956 -0.604066 0.050119 24 16 0 2.355108 0.317148 1.638916 25 16 0 0.596542 -0.688244 1.958688 26 21 0 -0.992428 0.063866 -0.007606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4647669 0.2690807 0.2633165 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2151.7135496644 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30663 LenP2D= 69228. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.94D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999951 -0.008042 0.000497 0.005748 Ang= -1.13 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16468947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1837 1600. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1837 1600. Error on total polarization charges = 0.02601 SCF Done: E(RMN15L) = -3138.69130676 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30663 LenP2D= 69228. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081939 0.001203573 -0.000585294 2 6 -0.000291468 0.000435149 0.000129524 3 6 -0.000027717 0.000467608 -0.000207188 4 6 -0.000150515 0.001563700 -0.000257774 5 6 -0.000662563 0.000273309 -0.000050020 6 6 -0.000274110 -0.000812033 0.000103604 7 6 -0.000671518 -0.000058469 -0.000208796 8 6 -0.000504558 -0.000411624 0.000241728 9 6 -0.000643674 -0.000321077 0.000045134 10 6 -0.000577445 -0.000156017 0.000266820 11 1 -0.000081684 0.000044447 0.000123756 12 1 0.000064788 -0.000385411 0.000144445 13 1 0.000071030 -0.000406494 0.000013651 14 1 -0.000166466 -0.000063341 -0.000223924 15 1 -0.000393442 -0.000125596 0.000027134 16 1 -0.000141288 0.000072944 -0.000012658 17 1 0.000059951 0.000198229 0.000014981 18 1 0.000322371 0.000149959 0.000093736 19 1 0.000334257 0.000107082 -0.000153571 20 1 0.000056173 0.000189863 -0.000029514 21 16 -0.000909930 0.000167016 -0.000092518 22 16 0.001114203 -0.000773400 -0.001282970 23 16 -0.000823046 0.000488621 -0.000126527 24 16 0.001227781 -0.000209390 0.001501682 25 16 -0.001147631 0.000104916 0.000140459 26 21 0.004298441 -0.001743564 0.000384100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298441 RMS 0.000726673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468406 RMS 0.000292130 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -7.30D-04 DEPred=-6.49D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.1063D+00 6.1980D-01 Trust test= 1.13D+00 RLast= 2.07D-01 DXMaxT set to 6.58D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00768 0.01567 0.01727 0.01766 0.01903 Eigenvalues --- 0.02395 0.02428 0.02454 0.02463 0.02490 Eigenvalues --- 0.02603 0.02661 0.02665 0.02717 0.02747 Eigenvalues --- 0.02794 0.02834 0.03287 0.03325 0.03331 Eigenvalues --- 0.03354 0.03374 0.03399 0.03422 0.03493 Eigenvalues --- 0.04492 0.04956 0.05128 0.05271 0.06778 Eigenvalues --- 0.07205 0.07245 0.07402 0.07555 0.07706 Eigenvalues --- 0.07787 0.07951 0.08251 0.08858 0.09238 Eigenvalues --- 0.10231 0.14602 0.16471 0.17974 0.18265 Eigenvalues --- 0.18602 0.18773 0.23558 0.26200 0.29003 Eigenvalues --- 0.29211 0.29370 0.29445 0.30467 0.30822 Eigenvalues --- 0.30986 0.31621 0.32697 0.32982 0.34662 Eigenvalues --- 0.34900 0.34931 0.34951 0.34987 0.35016 Eigenvalues --- 0.35025 0.35060 0.35145 0.35152 0.35164 Eigenvalues --- 0.35199 0.36272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.85388751D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25151 -0.25151 Iteration 1 RMS(Cart)= 0.00751501 RMS(Int)= 0.00005174 Iteration 2 RMS(Cart)= 0.00005407 RMS(Int)= 0.00001853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68236 -0.00000 -0.00001 0.00050 0.00048 2.68285 R2 2.68587 -0.00011 -0.00054 -0.00030 -0.00085 2.68502 R3 2.05989 -0.00016 0.00025 -0.00045 -0.00020 2.05969 R4 4.76661 0.00075 0.00739 0.01579 0.02319 4.78980 R5 2.69617 -0.00011 -0.00053 -0.00071 -0.00127 2.69490 R6 2.05886 -0.00008 0.00023 -0.00010 0.00013 2.05899 R7 4.74227 0.00016 0.00908 0.00180 0.01089 4.75316 R8 2.68371 -0.00019 0.00007 -0.00002 0.00005 2.68376 R9 2.05880 -0.00007 0.00022 -0.00007 0.00015 2.05895 R10 4.74350 0.00020 0.00918 0.00262 0.01181 4.75530 R11 2.68326 -0.00015 -0.00039 -0.00041 -0.00083 2.68243 R12 2.06004 -0.00027 0.00032 -0.00073 -0.00041 2.05963 R13 4.77400 0.00080 0.00763 0.01680 0.02443 4.79844 R14 2.05373 -0.00040 -0.00050 0.00053 0.00003 2.05376 R15 4.78848 0.00058 0.01343 0.00140 0.01484 4.80332 R16 2.68330 0.00013 -0.00049 0.00055 0.00004 2.68334 R17 2.68562 0.00021 -0.00067 0.00068 -0.00003 2.68559 R18 2.05944 -0.00015 0.00028 -0.00035 -0.00007 2.05937 R19 4.77422 0.00066 0.01068 0.00940 0.02009 4.79432 R20 2.68676 -0.00006 -0.00007 -0.00022 -0.00030 2.68645 R21 2.06052 -0.00007 0.00009 -0.00007 0.00002 2.06054 R22 4.77615 0.00036 0.01085 0.00322 0.01408 4.79023 R23 2.68970 -0.00014 -0.00003 -0.00032 -0.00039 2.68931 R24 2.05852 -0.00018 0.00025 -0.00032 -0.00008 2.05844 R25 4.74714 0.00016 0.00767 0.00426 0.01194 4.75908 R26 2.68607 0.00005 -0.00011 0.00010 -0.00002 2.68604 R27 2.05828 -0.00020 0.00026 -0.00035 -0.00009 2.05819 R28 4.74108 0.00023 0.00722 0.00467 0.01190 4.75298 R29 2.06059 -0.00003 0.00004 0.00006 0.00010 2.06069 R30 4.76360 0.00045 0.01047 0.00489 0.01537 4.77897 R31 3.87672 0.00047 -0.00137 0.00077 -0.00060 3.87612 R32 4.99120 0.00009 -0.01700 0.00472 -0.01230 4.97890 R33 3.87656 0.00070 -0.00203 0.00130 -0.00071 3.87585 R34 3.87733 0.00069 -0.00193 0.00131 -0.00061 3.87672 R35 3.87538 0.00055 -0.00152 0.00123 -0.00029 3.87509 R36 4.98430 0.00011 -0.01772 0.00634 -0.01139 4.97291 A1 1.88614 -0.00014 -0.00023 -0.00008 -0.00033 1.88580 A2 2.20455 -0.00001 0.00072 -0.00052 0.00019 2.20474 A3 2.19194 0.00015 -0.00047 0.00028 -0.00019 2.19175 A4 2.04375 -0.00004 -0.00316 0.00054 -0.00262 2.04113 A5 1.88334 0.00002 0.00006 0.00002 0.00005 1.88340 A6 2.20195 -0.00004 -0.00043 0.00035 -0.00008 2.20186 A7 2.19785 0.00001 0.00037 -0.00035 0.00001 2.19786 A8 2.05673 -0.00032 -0.00389 -0.00400 -0.00789 2.04884 A9 1.88294 0.00004 0.00012 -0.00007 0.00004 1.88299 A10 2.19893 -0.00005 0.00021 -0.00027 -0.00009 2.19884 A11 2.20131 0.00001 -0.00031 0.00034 0.00004 2.20135 A12 2.06076 -0.00031 -0.00389 -0.00396 -0.00785 2.05290 A13 1.88650 -0.00006 -0.00034 0.00021 -0.00015 1.88635 A14 2.20462 -0.00009 0.00089 -0.00095 -0.00008 2.20454 A15 2.19137 0.00014 -0.00056 0.00036 -0.00020 2.19117 A16 2.04485 -0.00004 -0.00374 0.00035 -0.00338 2.04147 A17 1.88585 0.00014 0.00044 -0.00006 0.00032 1.88617 A18 2.19920 -0.00009 -0.00025 0.00013 -0.00015 2.19904 A19 2.19788 -0.00004 -0.00025 0.00019 -0.00010 2.19777 A20 2.06248 -0.00006 -0.00377 -0.00203 -0.00579 2.05669 A21 1.88433 -0.00012 0.00023 -0.00031 -0.00009 1.88424 A22 2.19885 0.00009 -0.00000 0.00005 0.00005 2.19890 A23 2.19867 0.00003 -0.00027 0.00012 -0.00016 2.19851 A24 2.02959 0.00003 -0.00197 0.00038 -0.00157 2.02802 A25 1.88701 0.00003 -0.00007 0.00001 -0.00006 1.88695 A26 2.19618 -0.00003 -0.00091 0.00049 -0.00043 2.19575 A27 2.19973 0.00000 0.00091 -0.00047 0.00042 2.20014 A28 2.06202 -0.00012 -0.00367 -0.00189 -0.00554 2.05648 A29 1.88326 0.00008 -0.00008 0.00031 0.00024 1.88349 A30 2.19958 -0.00004 0.00032 -0.00018 0.00014 2.19973 A31 2.20034 -0.00004 -0.00022 -0.00012 -0.00037 2.19997 A32 2.06820 -0.00024 -0.00410 -0.00281 -0.00692 2.06129 A33 1.88375 0.00001 -0.00012 0.00002 -0.00010 1.88365 A34 2.19957 -0.00001 0.00010 -0.00018 -0.00010 2.19947 A35 2.19986 -0.00001 0.00003 0.00017 0.00020 2.20006 A36 2.06553 -0.00022 -0.00433 -0.00276 -0.00709 2.05845 A37 1.88638 -0.00000 0.00002 0.00001 0.00004 1.88642 A38 2.19572 0.00003 -0.00102 0.00059 -0.00044 2.19528 A39 2.20080 -0.00003 0.00094 -0.00059 0.00032 2.20111 A40 2.05604 -0.00008 -0.00337 -0.00155 -0.00491 2.05113 A41 1.84859 0.00100 -0.00193 0.00662 0.00460 1.85319 A42 1.85830 -0.00127 0.00130 -0.00359 -0.00231 1.85599 A43 1.88251 0.00247 -0.00574 0.00999 0.00425 1.88676 A44 1.85769 -0.00120 0.00121 -0.00290 -0.00172 1.85597 A45 1.83440 0.00104 -0.00224 0.00815 0.00583 1.84023 A46 0.94986 -0.00012 -0.00189 -0.00204 -0.00391 0.94594 A47 0.94572 -0.00017 -0.00163 -0.00365 -0.00528 0.94044 A48 2.65578 0.00000 -0.00024 0.00015 -0.00015 2.65563 A49 2.09121 0.00002 0.00093 0.00038 0.00126 2.09247 A50 1.83400 -0.00001 0.00036 -0.00064 -0.00030 1.83370 A51 2.10043 -0.00008 -0.00052 -0.00196 -0.00248 2.09794 A52 2.67059 -0.00011 -0.00159 -0.00261 -0.00420 2.66639 A53 1.46802 0.00025 0.00059 0.00145 0.00204 1.47006 A54 2.16106 0.00027 0.00030 0.00238 0.00264 2.16370 A55 0.94929 -0.00015 -0.00186 -0.00219 -0.00404 0.94525 A56 0.94667 -0.00015 -0.00264 -0.00033 -0.00296 0.94371 A57 2.35912 -0.00006 -0.00101 -0.00252 -0.00353 2.35559 A58 1.87657 -0.00003 0.00057 -0.00139 -0.00084 1.87573 A59 1.41103 0.00000 0.00114 -0.00109 0.00003 1.41106 A60 1.53846 -0.00003 0.00057 -0.00125 -0.00068 1.53778 A61 2.10066 -0.00006 -0.00050 -0.00174 -0.00224 2.09842 A62 1.93138 0.00014 -0.00034 -0.00140 -0.00174 1.92964 A63 2.39300 0.00019 -0.00163 -0.00059 -0.00225 2.39075 A64 0.94644 -0.00017 -0.00265 -0.00043 -0.00307 0.94337 A65 2.34977 -0.00003 -0.00071 -0.00202 -0.00273 2.34704 A66 2.17222 -0.00006 -0.00058 -0.00170 -0.00228 2.16994 A67 1.60206 -0.00001 0.00058 -0.00118 -0.00061 1.60145 A68 1.40681 0.00002 0.00126 -0.00079 0.00045 1.40726 A69 1.82787 0.00001 0.00092 -0.00084 0.00007 1.82794 A70 2.41702 0.00014 -0.00126 -0.00038 -0.00165 2.41536 A71 1.88247 0.00016 -0.00090 -0.00187 -0.00277 1.87970 A72 2.63409 0.00007 0.00040 0.00124 0.00157 2.63566 A73 2.74324 -0.00016 -0.00163 -0.00281 -0.00443 2.73881 A74 2.17150 -0.00011 -0.00046 -0.00225 -0.00271 2.16879 A75 1.87073 -0.00002 0.00051 -0.00057 -0.00008 1.87065 A76 2.08156 0.00006 0.00133 0.00109 0.00239 2.08395 A77 2.13177 0.00019 0.00013 0.00177 0.00186 2.13363 A78 1.44461 0.00035 0.00029 0.00187 0.00216 1.44677 A79 2.64403 -0.00003 0.00025 -0.00058 -0.00040 2.64363 A80 2.35255 -0.00014 -0.00142 -0.00138 -0.00280 2.34976 A81 2.35304 -0.00016 -0.00141 -0.00123 -0.00265 2.35039 A82 2.64538 -0.00004 0.00037 -0.00002 0.00028 2.64566 A83 1.58051 0.00030 0.00149 0.00198 0.00344 1.58395 A84 1.59946 0.00038 0.00161 0.00273 0.00431 1.60377 A85 0.94838 -0.00007 -0.00213 -0.00141 -0.00352 0.94486 A86 0.94911 -0.00005 -0.00210 -0.00137 -0.00345 0.94566 A87 1.44650 -0.00016 0.00113 0.00022 0.00132 1.44782 A88 1.41982 -0.00021 0.00140 0.00009 0.00146 1.42128 A89 0.94864 -0.00007 -0.00202 -0.00084 -0.00284 0.94580 A90 0.94521 -0.00007 -0.00245 -0.00075 -0.00318 0.94203 A91 1.31072 -0.00010 0.00090 -0.00183 -0.00093 1.30979 A92 1.97509 -0.00023 0.00020 -0.00004 0.00013 1.97522 A93 0.94941 -0.00008 -0.00205 -0.00102 -0.00306 0.94635 A94 1.78144 -0.00010 -0.00053 -0.00286 -0.00338 1.77806 A95 2.27125 -0.00028 -0.00119 -0.00311 -0.00431 2.26694 A96 2.25884 -0.00018 -0.00108 -0.00258 -0.00366 2.25518 A97 1.82429 -0.00019 -0.00096 -0.00390 -0.00485 1.81944 A98 2.01102 -0.00018 -0.00023 -0.00025 -0.00051 2.01051 A99 1.32877 -0.00020 0.00063 -0.00254 -0.00191 1.32685 A100 1.61790 0.00001 0.00254 0.00782 0.01035 1.62825 A101 3.30579 -0.00022 -0.00365 -0.00285 -0.00649 3.29930 A102 3.07238 0.00008 0.00154 0.00102 0.00253 3.07492 D1 -0.00254 0.00018 -0.00327 0.01066 0.00739 0.00485 D2 -3.13474 0.00027 0.00092 0.00870 0.00963 -3.12512 D3 3.10436 -0.00002 -0.00251 0.00087 -0.00164 3.10272 D4 -0.02784 0.00007 0.00169 -0.00109 0.00060 -0.02724 D5 0.00168 -0.00030 0.00531 -0.01725 -0.01194 -0.01026 D6 3.11990 -0.00014 -0.00283 -0.00610 -0.00894 3.11096 D7 -3.10554 -0.00010 0.00452 -0.00753 -0.00301 -3.10855 D8 0.01267 0.00006 -0.00362 0.00362 -0.00000 0.01267 D9 -2.79569 0.00004 -0.00099 0.00090 -0.00010 -2.79579 D10 2.77837 0.00010 -0.00063 0.00095 0.00030 2.77867 D11 -0.70682 -0.00022 -0.00595 -0.00703 -0.01294 -0.71976 D12 -0.82224 -0.00008 -0.00281 -0.00211 -0.00493 -0.82717 D13 -1.37844 -0.00001 -0.00123 -0.00092 -0.00216 -1.38060 D14 -1.93427 0.00003 -0.00053 -0.00056 -0.00108 -1.93535 D15 -2.02273 0.00001 0.00064 -0.00155 -0.00093 -2.02365 D16 0.38343 -0.00005 -0.00165 -0.00348 -0.00513 0.37830 D17 1.94210 0.00010 0.00178 0.00668 0.00848 1.95058 D18 0.00244 0.00001 -0.00000 -0.00003 -0.00004 0.00240 D19 -3.13661 0.00010 0.00422 -0.00161 0.00262 -3.13399 D20 3.13466 -0.00008 -0.00419 0.00192 -0.00227 3.13239 D21 -0.00438 0.00001 0.00004 0.00035 0.00039 -0.00399 D22 -2.78588 -0.00002 -0.00060 -0.00054 -0.00115 -2.78702 D23 2.79185 0.00005 -0.00004 0.00028 0.00023 2.79207 D24 -0.28054 -0.00003 -0.00159 -0.00074 -0.00230 -0.28284 D25 0.08198 -0.00006 -0.00191 -0.00058 -0.00248 0.07950 D26 -0.25436 -0.00003 -0.00068 -0.00009 -0.00078 -0.25514 D27 -0.81795 0.00002 0.00021 0.00046 0.00066 -0.81729 D28 -0.93406 0.00003 0.00065 0.00099 0.00163 -0.93242 D29 1.48279 -0.00015 -0.00081 -0.00341 -0.00422 1.47857 D30 -2.72914 0.00028 0.00159 0.00796 0.00951 -2.71963 D31 -0.00140 -0.00019 0.00329 -0.01062 -0.00733 -0.00873 D32 -3.10463 0.00004 0.00335 -0.00014 0.00321 -3.10142 D33 3.13764 -0.00028 -0.00095 -0.00904 -0.01000 3.12764 D34 0.03441 -0.00005 -0.00090 0.00144 0.00054 0.03495 D35 2.78625 -0.00002 0.00043 0.00058 0.00101 2.78725 D36 -2.79030 -0.00008 -0.00015 -0.00013 -0.00028 -2.79058 D37 0.25119 0.00006 0.00225 0.00214 0.00436 0.25555 D38 0.96217 -0.00002 -0.00014 0.00019 0.00007 0.96224 D39 0.91320 -0.00004 0.00006 0.00011 0.00018 0.91338 D40 0.37044 0.00001 0.00086 0.00061 0.00147 0.37191 D41 -0.02156 0.00004 0.00217 0.00141 0.00358 -0.01798 D42 2.84258 -0.00015 -0.00064 -0.00601 -0.00663 2.83595 D43 -1.41577 0.00022 0.00141 0.00477 0.00618 -1.40959 D44 -0.00017 0.00030 -0.00531 0.01723 0.01192 0.01175 D45 -3.11841 0.00015 0.00282 0.00609 0.00892 -3.10949 D46 3.10343 0.00007 -0.00533 0.00681 0.00148 3.10491 D47 -0.01481 -0.00009 0.00280 -0.00432 -0.00152 -0.01633 D48 -2.77800 -0.00010 0.00079 -0.00102 -0.00023 -2.77823 D49 2.79560 -0.00011 0.00115 -0.00130 -0.00016 2.79543 D50 0.69318 0.00025 0.00624 0.00727 0.01354 0.70672 D51 2.06865 0.00008 0.00060 0.00410 0.00468 2.07333 D52 2.04008 -0.00005 0.00116 0.00091 0.00207 2.04215 D53 1.49105 -0.00002 0.00175 0.00102 0.00278 1.49383 D54 0.90825 0.00005 0.00319 0.00232 0.00553 0.91377 D55 -1.85422 -0.00013 -0.00048 -0.00570 -0.00618 -1.86040 D56 -0.30708 0.00008 0.00270 0.00453 0.00724 -0.29984 D57 -2.78426 0.00001 -0.00007 -0.00024 -0.00031 -2.78457 D58 2.78315 -0.00002 0.00012 0.00009 0.00020 2.78335 D59 -1.79423 -0.00043 -0.00589 -0.00404 -0.00992 -1.80415 D60 -2.65137 -0.00012 -0.00113 -0.00097 -0.00208 -2.65345 D61 2.80978 0.00009 0.00150 0.00109 0.00257 2.81235 D62 1.95011 0.00040 0.00621 0.00424 0.01046 1.96057 D63 -0.77139 0.00000 -0.00079 -0.00349 -0.00429 -0.77568 D64 0.84681 0.00003 0.00180 0.00442 0.00623 0.85304 D65 0.01013 -0.00006 0.00129 -0.00416 -0.00286 0.00726 D66 3.12784 -0.00013 -0.00306 -0.00285 -0.00591 3.12194 D67 -3.07852 0.00003 0.00219 -0.00119 0.00100 -3.07753 D68 0.03919 -0.00004 -0.00217 0.00012 -0.00204 0.03715 D69 -0.00926 0.00005 -0.00140 0.00382 0.00242 -0.00684 D70 -3.12642 0.00013 0.00252 0.00323 0.00574 -3.12069 D71 3.07940 -0.00003 -0.00228 0.00084 -0.00144 3.07796 D72 -0.03776 0.00004 0.00164 0.00025 0.00188 -0.03588 D73 1.95307 0.00027 0.00513 0.00713 0.01224 1.96531 D74 2.81722 0.00004 0.00134 0.00081 0.00214 2.81935 D75 -2.64028 -0.00006 -0.00129 -0.00179 -0.00306 -2.64334 D76 -1.78544 -0.00034 -0.00459 -0.00775 -0.01236 -1.79780 D77 2.78541 0.00004 0.00020 -0.00001 0.00019 2.78560 D78 -2.78517 0.00000 0.00013 -0.00006 0.00009 -2.78508 D79 0.85809 0.00002 0.00093 0.00331 0.00425 0.86234 D80 -0.77976 -0.00005 -0.00128 -0.00463 -0.00590 -0.78566 D81 -0.00712 0.00004 -0.00069 0.00291 0.00222 -0.00491 D82 3.13909 -0.00013 -0.00339 -0.00032 -0.00372 3.13537 D83 -3.12478 0.00011 0.00369 0.00158 0.00528 -3.11949 D84 0.02144 -0.00006 0.00099 -0.00165 -0.00065 0.02078 D85 0.90653 0.00009 0.00314 0.00247 0.00562 0.91214 D86 1.48848 0.00000 0.00197 0.00038 0.00235 1.49083 D87 2.04388 -0.00006 0.00105 -0.00043 0.00062 2.04450 D88 2.09085 -0.00023 0.00161 -0.00519 -0.00356 2.08729 D89 0.69696 0.00042 0.00759 0.00359 0.01115 0.70811 D90 2.78784 -0.00005 0.00121 -0.00057 0.00064 2.78848 D91 -2.78408 -0.00005 0.00096 -0.00087 0.00010 -2.78398 D92 -0.38581 -0.00013 0.00221 0.00207 0.00428 -0.38153 D93 -1.89571 -0.00017 -0.00099 -0.00594 -0.00692 -1.90263 D94 0.00139 -0.00001 -0.00017 -0.00055 -0.00072 0.00067 D95 -3.13739 -0.00017 -0.00277 -0.00336 -0.00613 3.13966 D96 3.13836 0.00016 0.00253 0.00269 0.00522 -3.13960 D97 -0.00042 -0.00000 -0.00006 -0.00013 -0.00019 -0.00061 D98 -0.01086 0.00009 0.00086 0.00243 0.00329 -0.00757 D99 0.37757 0.00001 0.00020 0.00042 0.00062 0.37818 D100 0.92340 -0.00004 -0.00099 0.00003 -0.00095 0.92245 D101 0.97756 -0.00010 -0.00084 -0.00214 -0.00298 0.97458 D102 0.26845 0.00013 0.00131 0.00102 0.00230 0.27075 D103 -2.78674 0.00001 -0.00063 -0.00023 -0.00085 -2.78760 D104 2.78891 -0.00000 0.00010 0.00005 0.00015 2.78906 D105 -1.53059 -0.00015 0.00030 0.00177 0.00207 -1.52851 D106 2.93610 0.00005 -0.00220 -0.00502 -0.00718 2.92891 D107 0.00486 -0.00003 0.00097 -0.00202 -0.00105 0.00381 D108 3.12193 -0.00010 -0.00297 -0.00141 -0.00439 3.11754 D109 -3.13954 0.00013 0.00357 0.00079 0.00436 -3.13518 D110 -0.02247 0.00006 -0.00038 0.00141 0.00101 -0.02146 D111 -0.92503 0.00007 0.00021 0.00161 0.00181 -0.92322 D112 -0.81361 0.00003 0.00049 -0.00017 0.00031 -0.81330 D113 -0.24922 -0.00000 -0.00072 -0.00046 -0.00118 -0.25040 D114 0.08871 -0.00013 -0.00143 -0.00291 -0.00434 0.08437 D115 -0.27112 -0.00010 -0.00182 -0.00127 -0.00307 -0.27419 D116 2.78803 0.00004 0.00025 0.00057 0.00082 2.78885 D117 -2.78921 0.00003 -0.00047 0.00033 -0.00014 -2.78934 D118 -2.82932 -0.00007 0.00081 0.00374 0.00453 -2.82478 D119 1.60351 0.00018 -0.00128 -0.00220 -0.00347 1.60004 D120 -1.99544 0.00011 -0.00242 0.00242 0.00001 -1.99543 D121 -1.92132 0.00005 -0.00129 -0.00028 -0.00157 -1.92289 D122 -1.36782 0.00002 -0.00201 -0.00062 -0.00263 -1.37045 D123 -0.81202 -0.00012 -0.00320 -0.00309 -0.00631 -0.81833 D124 -0.69810 -0.00038 -0.00772 -0.00402 -0.01174 -0.70984 D125 2.78382 0.00009 -0.00101 0.00081 -0.00020 2.78362 D126 -2.78960 0.00007 -0.00130 0.00065 -0.00064 -2.79024 D127 1.97582 0.00011 0.00028 0.00479 0.00505 1.98088 D128 0.46775 0.00014 -0.00299 -0.00295 -0.00595 0.46180 D129 1.26835 -0.00131 0.00205 -0.01191 -0.00990 1.25846 D130 1.08690 0.00014 -0.00143 0.01658 0.01517 1.10207 D131 1.42823 0.00019 -0.00191 0.01881 0.01691 1.44514 D132 1.04085 0.00025 -0.00048 0.02204 0.02153 1.06238 D133 0.37872 0.00028 0.00045 0.02199 0.02245 0.40117 D134 0.52735 0.00026 0.00021 0.01785 0.01807 0.54542 D135 -2.48512 0.00009 -0.00262 0.01587 0.01326 -2.47186 D136 -3.04944 0.00010 -0.00093 0.01697 0.01602 -3.03342 D137 2.90564 0.00019 -0.00092 0.01635 0.01543 2.92107 D138 -3.01571 0.00018 -0.00208 0.01409 0.01204 -3.00367 D139 -2.39792 0.00007 -0.00340 0.01402 0.01064 -2.38729 D140 -1.07261 -0.00013 -0.00148 0.01493 0.01344 -1.05917 D141 -1.37170 0.00040 0.00041 -0.00537 -0.00495 -1.37666 D142 1.39078 -0.00051 0.00012 0.00301 0.00312 1.39389 D143 -1.29253 0.00149 -0.00286 0.01558 0.01275 -1.27978 D144 -0.40022 -0.00024 -0.00070 -0.02298 -0.02371 -0.42393 D145 -1.09855 -0.00035 0.00015 -0.02371 -0.02353 -1.12207 D146 -1.42428 -0.00018 0.00210 -0.01936 -0.01726 -1.44154 D147 -1.05206 -0.00011 0.00190 -0.01684 -0.01497 -1.06703 D148 -0.50348 -0.00025 0.00007 -0.01838 -0.01833 -0.52181 D149 2.51608 -0.00011 0.00252 -0.01706 -0.01453 2.50155 D150 2.38633 -0.00003 0.00376 -0.01467 -0.01091 2.37541 D151 2.96810 -0.00015 0.00290 -0.01386 -0.01100 2.95710 D152 -2.90123 -0.00018 0.00125 -0.01691 -0.01567 -2.91690 D153 3.09123 -0.00011 0.00077 -0.01810 -0.01732 3.07391 D154 1.07839 0.00007 0.00170 -0.01604 -0.01433 1.06406 Item Value Threshold Converged? Maximum Force 0.002468 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.060169 0.001800 NO RMS Displacement 0.007514 0.001200 NO Predicted change in Energy=-1.448888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676769 2.016154 -1.580699 2 6 0 -2.008798 2.040821 -1.090149 3 6 0 -1.956193 2.316116 0.308117 4 6 0 -0.591498 2.463141 0.672704 5 6 0 0.198625 2.268567 -0.490385 6 6 0 -1.664253 -2.330267 0.508946 7 6 0 -2.210160 -2.012939 -0.762894 8 6 0 -3.161641 -0.971261 -0.588062 9 6 0 -3.208169 -0.648809 0.797269 10 6 0 -2.284826 -1.491467 1.473819 11 1 0 -0.369371 1.798393 -2.603466 12 1 0 -2.912269 1.868443 -1.674263 13 1 0 -2.812041 2.394219 0.977847 14 1 0 -0.207528 2.644079 1.676561 15 1 0 1.284350 2.288680 -0.534368 16 1 0 -0.868440 -3.049045 0.702969 17 1 0 -1.926970 -2.471062 -1.710988 18 1 0 -3.750030 -0.502009 -1.375549 19 1 0 -3.838215 0.111320 1.257150 20 1 0 -2.067373 -1.479461 2.542320 21 16 0 0.673313 -1.174879 -1.713510 22 16 0 2.448672 -0.148970 -1.660099 23 16 0 3.323556 -0.602914 0.138554 24 16 0 2.417187 0.526766 1.591434 25 16 0 0.653277 -0.417862 2.040093 26 21 0 -0.928925 0.041351 -0.011932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419701 0.000000 3 C 2.300984 1.426079 0.000000 4 C 2.298890 2.301031 1.420187 0.000000 5 C 1.420849 2.298761 2.298501 1.419483 0.000000 6 C 4.922715 4.667143 4.659875 4.914710 5.061448 7 C 4.387903 4.071930 4.466797 4.971549 4.920143 8 C 4.010557 3.264012 3.614289 4.471049 4.668770 9 C 4.377756 3.497849 3.255380 4.067766 4.666411 10 C 4.921314 4.373463 3.995566 4.375850 4.915637 11 H 1.089939 2.244242 3.356092 3.350302 2.238034 12 H 2.242328 1.089570 2.245957 3.353789 3.352511 13 H 3.353875 2.246485 1.089548 2.242470 3.351955 14 H 3.350256 3.356065 2.244555 1.089908 2.236431 15 H 2.239434 3.348903 3.348381 2.237469 1.086802 16 H 5.559507 5.515652 5.488539 5.519222 5.553352 17 H 4.659945 4.555132 5.195643 5.640198 5.335927 18 H 3.978464 3.095049 3.740911 4.792054 4.904232 19 H 4.655805 3.546766 3.050212 4.051396 4.899354 20 H 5.581433 5.058719 4.405727 4.606276 5.327266 21 S 3.467428 4.233559 4.815425 4.530889 3.684927 22 S 3.802952 4.998906 5.417873 4.637643 3.503630 23 S 5.081136 6.077256 6.035332 5.001365 4.290240 24 S 4.674748 5.391901 4.896440 3.694022 3.505690 25 S 4.561095 4.788546 4.157368 3.423360 3.718458 26 Sc 2.534652 2.515264 2.516399 2.539223 2.541807 6 7 8 9 10 6 C 0.000000 7 C 1.419961 0.000000 8 C 2.300543 1.421610 0.000000 9 C 2.300893 2.300213 1.423124 0.000000 10 C 1.421153 2.297910 2.300168 1.421392 0.000000 11 H 5.330072 4.615460 4.419232 5.060887 5.578208 12 H 4.894191 4.048293 3.050563 3.540139 4.646837 13 H 4.884471 4.776556 3.728370 3.074012 3.952531 14 H 5.313143 5.625770 5.189025 4.540938 4.632387 15 H 5.578300 5.546868 5.513341 5.530355 5.573270 16 H 1.089773 2.241089 3.353016 3.353261 2.241965 17 H 2.239856 1.090393 2.243831 3.354613 3.351218 18 H 3.353255 2.242645 1.089282 2.244171 3.353319 19 H 3.353694 3.353151 2.243779 1.089149 2.242518 20 H 2.240755 3.351033 3.354844 2.244237 1.090470 21 S 3.426141 3.149671 4.001870 4.652597 4.360032 22 S 5.136046 5.097457 5.770705 6.187758 5.833502 23 S 5.291425 5.781244 6.536163 6.565017 5.833216 24 S 5.098291 5.779732 6.173946 5.801493 5.118206 25 S 3.372336 4.312804 4.665517 4.063092 3.178953 26 Sc 2.537044 2.534879 2.518398 2.515170 2.528923 11 12 13 14 15 11 H 0.000000 12 H 2.708257 0.000000 13 H 4.375780 2.705582 0.000000 14 H 4.365777 4.375529 2.708158 0.000000 15 H 2.693760 4.368933 4.367878 2.690765 0.000000 16 H 5.888908 5.831823 5.786386 5.813463 5.887004 17 H 4.631510 4.450109 5.628867 6.371549 5.861071 18 H 4.269484 2.531821 3.847913 5.635829 5.817260 19 H 5.457422 3.540909 2.518466 4.446646 5.847316 20 H 6.332982 5.449943 4.243525 4.605664 5.907533 21 S 3.274074 4.703164 5.668294 5.181978 3.709445 22 S 3.552961 5.727988 6.411058 5.098021 2.926611 23 S 5.188705 6.948340 6.879881 5.037556 3.601735 24 S 5.194144 6.392807 5.586475 3.373335 2.984409 25 S 5.245974 5.633538 4.587439 3.201347 3.788333 26 Sc 3.180621 3.167848 3.172030 3.185218 3.197189 16 17 18 19 20 16 H 0.000000 17 H 2.698469 0.000000 18 H 4.371635 2.704299 0.000000 19 H 4.372023 4.373946 2.704636 0.000000 20 H 2.698934 4.369624 4.374522 2.705203 0.000000 21 S 3.424743 2.905437 4.486974 5.552748 5.071116 22 S 4.999776 4.953882 6.215265 6.935635 6.310721 23 S 4.886200 5.871866 7.234522 7.283704 5.967289 24 S 4.936714 6.226128 6.920690 6.278089 5.004040 25 S 3.320640 4.994389 5.573402 4.589829 2.963303 26 Sc 3.172584 3.192977 3.180145 3.174812 3.183258 21 22 23 24 25 21 S 0.000000 22 S 2.051157 0.000000 23 S 3.283455 2.051010 0.000000 24 S 4.106014 3.321156 2.051473 0.000000 25 S 3.829231 4.121549 3.283364 2.050609 0.000000 26 Sc 2.634720 3.763089 4.303640 3.742043 2.631549 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727801 2.237046 -1.284129 2 6 0 -2.059340 2.197797 -0.793197 3 6 0 -2.004552 2.274144 0.629782 4 6 0 -0.639000 2.363379 1.009568 5 6 0 0.149438 2.330759 -0.170361 6 6 0 -1.730939 -2.355590 0.176874 7 6 0 -2.276569 -1.861006 -1.037195 8 6 0 -3.223763 -0.850490 -0.716795 9 6 0 -3.267930 -0.725259 0.700120 10 6 0 -2.347420 -1.657971 1.250631 11 1 0 -0.422068 2.163644 -2.327732 12 1 0 -2.963944 2.112471 -1.394507 13 1 0 -2.859561 2.260862 1.304984 14 1 0 -0.253532 2.400326 2.028366 15 1 0 1.235200 2.352681 -0.212532 16 1 0 -0.937841 -3.097512 0.267159 17 1 0 -1.995941 -2.182771 -2.040525 18 1 0 -3.810894 -0.273224 -1.429940 19 1 0 -3.894589 -0.034702 1.262857 20 1 0 -2.129089 -1.796712 2.309974 21 16 0 0.609473 -0.909001 -1.864766 22 16 0 2.388940 0.092484 -1.670421 23 16 0 3.263411 -0.612481 0.045670 24 16 0 2.362674 0.305823 1.643772 25 16 0 0.595370 -0.685614 1.957917 26 21 0 -0.986590 0.062796 -0.007364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4621063 0.2690168 0.2628586 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2149.6209463490 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30648 LenP2D= 69171. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.97D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 -0.003418 -0.000223 -0.001883 Ang= -0.45 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16609827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1539 1322. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1290 841. Error on total polarization charges = 0.02601 SCF Done: E(RMN15L) = -3138.69146619 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30648 LenP2D= 69171. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482439 -0.000445454 -0.000360662 2 6 -0.000162285 0.000172626 -0.000615909 3 6 0.000009465 0.000445791 0.000482946 4 6 -0.000389582 -0.000155356 0.000196560 5 6 -0.000123506 0.000705671 -0.000144469 6 6 0.000186984 -0.000085904 -0.000026905 7 6 -0.000332012 0.000005776 -0.000214102 8 6 -0.000238146 0.000203557 0.000126668 9 6 -0.000334987 0.000096953 -0.000062760 10 6 -0.000195699 0.000015672 0.000239467 11 1 -0.000128394 -0.000009652 0.000040645 12 1 0.000089654 -0.000061682 0.000083512 13 1 0.000097570 -0.000104826 -0.000042297 14 1 -0.000134614 -0.000032290 -0.000045591 15 1 -0.000065088 0.000122206 -0.000023161 16 1 -0.000132438 0.000012197 -0.000004321 17 1 -0.000159124 0.000041434 0.000020111 18 1 0.000164870 0.000025712 0.000057257 19 1 0.000149696 -0.000003618 -0.000085283 20 1 -0.000143958 0.000059304 0.000000931 21 16 -0.000770344 -0.000359023 -0.000272539 22 16 0.000821337 -0.000160428 -0.000738740 23 16 -0.000236141 0.000333556 -0.000051569 24 16 0.000793296 0.000243059 0.000704738 25 16 -0.001016383 -0.000323191 0.000475514 26 21 0.002732267 -0.000742088 0.000259960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732267 RMS 0.000449890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001202506 RMS 0.000156002 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.59D-04 DEPred=-1.45D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.1063D+00 3.4926D-01 Trust test= 1.10D+00 RLast= 1.16D-01 DXMaxT set to 6.58D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00767 0.01497 0.01571 0.01748 0.01796 Eigenvalues --- 0.02426 0.02439 0.02465 0.02476 0.02506 Eigenvalues --- 0.02610 0.02616 0.02663 0.02668 0.02719 Eigenvalues --- 0.02751 0.02990 0.03285 0.03325 0.03331 Eigenvalues --- 0.03354 0.03370 0.03397 0.03420 0.03612 Eigenvalues --- 0.04522 0.04972 0.05132 0.05287 0.06797 Eigenvalues --- 0.07124 0.07256 0.07411 0.07563 0.07705 Eigenvalues --- 0.07786 0.07997 0.08297 0.09115 0.09332 Eigenvalues --- 0.10281 0.14627 0.16394 0.18001 0.18280 Eigenvalues --- 0.18567 0.18783 0.21741 0.26316 0.29003 Eigenvalues --- 0.29270 0.29285 0.29376 0.30041 0.30789 Eigenvalues --- 0.31029 0.31725 0.32718 0.33154 0.34849 Eigenvalues --- 0.34929 0.34948 0.35007 0.35020 0.35022 Eigenvalues --- 0.35040 0.35068 0.35148 0.35157 0.35165 Eigenvalues --- 0.35188 0.36056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.29246715D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25760 -0.13380 -0.12380 Iteration 1 RMS(Cart)= 0.00287118 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00001401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68285 -0.00017 0.00012 -0.00038 -0.00028 2.68257 R2 2.68502 0.00027 -0.00048 0.00093 0.00043 2.68545 R3 2.05969 -0.00009 0.00007 -0.00030 -0.00023 2.05946 R4 4.78980 0.00010 0.00961 -0.00268 0.00694 4.79674 R5 2.69490 0.00038 -0.00059 0.00108 0.00047 2.69536 R6 2.05899 -0.00011 0.00015 -0.00034 -0.00020 2.05879 R7 4.75316 0.00011 0.00728 0.00081 0.00810 4.76126 R8 2.68376 -0.00022 0.00005 -0.00056 -0.00052 2.68324 R9 2.05895 -0.00010 0.00015 -0.00029 -0.00015 2.05880 R10 4.75530 0.00010 0.00756 0.00065 0.00822 4.76353 R11 2.68243 0.00019 -0.00040 0.00063 0.00019 2.68263 R12 2.05963 -0.00008 0.00005 -0.00027 -0.00022 2.05941 R13 4.79844 0.00010 0.01005 -0.00247 0.00759 4.80602 R14 2.05376 -0.00007 -0.00024 0.00061 0.00037 2.05413 R15 4.80332 0.00026 0.01043 0.00216 0.01261 4.81593 R16 2.68334 0.00019 -0.00023 0.00047 0.00022 2.68355 R17 2.68559 0.00023 -0.00034 0.00061 0.00024 2.68583 R18 2.05937 -0.00010 0.00012 -0.00032 -0.00020 2.05917 R19 4.79432 0.00010 0.01043 -0.00214 0.00831 4.80263 R20 2.68645 0.00003 -0.00011 -0.00010 -0.00023 2.68623 R21 2.06054 -0.00006 0.00005 -0.00016 -0.00011 2.06043 R22 4.79023 0.00010 0.00897 -0.00018 0.00880 4.79903 R23 2.68931 -0.00005 -0.00011 -0.00049 -0.00063 2.68868 R24 2.05844 -0.00012 0.00010 -0.00032 -0.00022 2.05823 R25 4.75908 -0.00002 0.00685 -0.00118 0.00568 4.76477 R26 2.68604 0.00009 -0.00006 0.00012 0.00004 2.68608 R27 2.05819 -0.00014 0.00011 -0.00037 -0.00027 2.05793 R28 4.75298 0.00003 0.00662 0.00016 0.00679 4.75977 R29 2.06069 -0.00004 0.00005 -0.00007 -0.00002 2.06067 R30 4.77897 0.00013 0.00911 0.00006 0.00918 4.78815 R31 3.87612 0.00067 -0.00083 0.00269 0.00186 3.87798 R32 4.97890 0.00031 -0.01154 0.00698 -0.00456 4.97434 R33 3.87585 0.00040 -0.00118 0.00225 0.00106 3.87691 R34 3.87672 0.00040 -0.00111 0.00213 0.00102 3.87774 R35 3.87509 0.00072 -0.00082 0.00264 0.00181 3.87690 R36 4.97291 0.00022 -0.01166 0.00555 -0.00610 4.96680 A1 1.88580 -0.00005 -0.00020 -0.00003 -0.00023 1.88557 A2 2.20474 -0.00003 0.00040 -0.00079 -0.00039 2.20434 A3 2.19175 0.00008 -0.00028 0.00099 0.00071 2.19246 A4 2.04113 0.00001 -0.00223 0.00063 -0.00160 2.03953 A5 1.88340 0.00002 0.00004 0.00006 0.00009 1.88349 A6 2.20186 -0.00006 -0.00024 0.00021 -0.00003 2.20183 A7 2.19786 0.00004 0.00019 -0.00028 -0.00010 2.19775 A8 2.04884 -0.00005 -0.00395 0.00047 -0.00348 2.04536 A9 1.88299 0.00003 0.00007 0.00004 0.00011 1.88310 A10 2.19884 -0.00001 0.00008 -0.00007 -0.00001 2.19883 A11 2.20135 -0.00001 -0.00014 0.00002 -0.00013 2.20122 A12 2.05290 -0.00006 -0.00394 0.00017 -0.00376 2.04914 A13 1.88635 -0.00000 -0.00021 0.00014 -0.00007 1.88627 A14 2.20454 -0.00008 0.00042 -0.00094 -0.00053 2.20401 A15 2.19117 0.00009 -0.00033 0.00097 0.00065 2.19182 A16 2.04147 -0.00000 -0.00271 0.00055 -0.00215 2.03932 A17 1.88617 0.00000 0.00030 -0.00014 0.00015 1.88632 A18 2.19904 -0.00000 -0.00016 0.00013 -0.00005 2.19899 A19 2.19777 -0.00000 -0.00015 -0.00002 -0.00020 2.19757 A20 2.05669 0.00006 -0.00335 0.00193 -0.00141 2.05528 A21 1.88424 -0.00006 0.00009 -0.00035 -0.00027 1.88397 A22 2.19890 0.00006 0.00001 0.00013 0.00015 2.19905 A23 2.19851 0.00000 -0.00017 0.00038 0.00020 2.19871 A24 2.02802 0.00006 -0.00137 0.00110 -0.00026 2.02776 A25 1.88695 -0.00001 -0.00005 0.00006 0.00001 1.88696 A26 2.19575 0.00001 -0.00056 0.00099 0.00042 2.19617 A27 2.20014 -0.00000 0.00056 -0.00104 -0.00050 2.19964 A28 2.05648 0.00003 -0.00323 0.00156 -0.00167 2.05481 A29 1.88349 0.00006 0.00002 0.00018 0.00020 1.88369 A30 2.19973 -0.00005 0.00019 -0.00032 -0.00012 2.19961 A31 2.19997 -0.00001 -0.00020 0.00013 -0.00009 2.19988 A32 2.06129 -0.00006 -0.00380 0.00003 -0.00377 2.05752 A33 1.88365 0.00005 -0.00008 0.00013 0.00005 1.88369 A34 2.19947 -0.00003 0.00002 -0.00017 -0.00016 2.19931 A35 2.20006 -0.00002 0.00007 0.00003 0.00011 2.20017 A36 2.05845 -0.00004 -0.00396 0.00036 -0.00360 2.05485 A37 1.88642 -0.00004 0.00002 -0.00004 -0.00001 1.88641 A38 2.19528 0.00007 -0.00062 0.00108 0.00045 2.19574 A39 2.20111 -0.00003 0.00054 -0.00102 -0.00050 2.20062 A40 2.05113 0.00004 -0.00293 0.00150 -0.00142 2.04971 A41 1.85319 0.00031 0.00023 0.00034 0.00055 1.85374 A42 1.85599 -0.00045 0.00004 0.00015 0.00017 1.85616 A43 1.88676 0.00120 -0.00173 0.00956 0.00782 1.89458 A44 1.85597 -0.00039 0.00015 -0.00062 -0.00049 1.85548 A45 1.84023 0.00024 0.00040 -0.00064 -0.00025 1.83998 A46 0.94594 0.00003 -0.00194 0.00038 -0.00155 0.94439 A47 0.94044 0.00007 -0.00216 0.00079 -0.00136 0.93908 A48 2.65563 -0.00010 -0.00016 -0.00109 -0.00130 2.65433 A49 2.09247 -0.00014 0.00078 -0.00135 -0.00060 2.09187 A50 1.83370 -0.00015 0.00010 -0.00153 -0.00145 1.83224 A51 2.09794 -0.00013 -0.00090 -0.00117 -0.00207 2.09587 A52 2.66639 -0.00012 -0.00187 -0.00109 -0.00296 2.66343 A53 1.47006 0.00007 0.00082 -0.00006 0.00076 1.47082 A54 2.16370 0.00025 0.00083 0.00186 0.00266 2.16636 A55 0.94525 0.00002 -0.00196 0.00030 -0.00164 0.94361 A56 0.94371 -0.00004 -0.00206 -0.00023 -0.00227 0.94144 A57 2.35559 -0.00008 -0.00141 -0.00101 -0.00242 2.35316 A58 1.87573 -0.00012 0.00007 -0.00134 -0.00129 1.87443 A59 1.41106 -0.00011 0.00057 -0.00146 -0.00091 1.41015 A60 1.53778 -0.00008 0.00011 -0.00115 -0.00106 1.53672 A61 2.09842 -0.00007 -0.00082 -0.00107 -0.00190 2.09652 A62 1.92964 -0.00000 -0.00061 -0.00006 -0.00067 1.92897 A63 2.39075 0.00011 -0.00138 -0.00012 -0.00152 2.38923 A64 0.94337 -0.00005 -0.00209 -0.00024 -0.00232 0.94106 A65 2.34704 -0.00005 -0.00105 -0.00067 -0.00173 2.34530 A66 2.16994 -0.00007 -0.00087 -0.00120 -0.00208 2.16785 A67 1.60145 -0.00008 0.00013 -0.00127 -0.00115 1.60030 A68 1.40726 -0.00008 0.00074 -0.00105 -0.00033 1.40693 A69 1.82794 -0.00008 0.00047 -0.00084 -0.00038 1.82755 A70 2.41536 0.00009 -0.00104 0.00034 -0.00072 2.41465 A71 1.87970 -0.00002 -0.00116 -0.00106 -0.00222 1.87748 A72 2.63566 -0.00003 0.00060 -0.00022 0.00033 2.63599 A73 2.73881 -0.00013 -0.00194 -0.00120 -0.00314 2.73566 A74 2.16879 -0.00014 -0.00092 -0.00126 -0.00219 2.16660 A75 1.87065 -0.00012 0.00023 -0.00099 -0.00077 1.86988 A76 2.08395 -0.00008 0.00127 -0.00059 0.00065 2.08460 A77 2.13363 0.00017 0.00054 0.00089 0.00141 2.13504 A78 1.44677 0.00010 0.00070 -0.00029 0.00041 1.44718 A79 2.64363 -0.00007 0.00002 -0.00079 -0.00084 2.64279 A80 2.34976 -0.00014 -0.00142 -0.00165 -0.00307 2.34669 A81 2.35039 -0.00013 -0.00138 -0.00130 -0.00268 2.34770 A82 2.64566 -0.00005 0.00026 -0.00026 -0.00007 2.64559 A83 1.58395 0.00015 0.00162 0.00078 0.00238 1.58633 A84 1.60377 0.00021 0.00190 0.00150 0.00337 1.60715 A85 0.94486 0.00003 -0.00196 0.00045 -0.00150 0.94336 A86 0.94566 0.00003 -0.00192 0.00034 -0.00157 0.94409 A87 1.44782 -0.00008 0.00090 -0.00018 0.00070 1.44852 A88 1.42128 -0.00010 0.00106 -0.00016 0.00088 1.42217 A89 0.94580 0.00000 -0.00173 -0.00004 -0.00176 0.94404 A90 0.94203 0.00003 -0.00202 0.00009 -0.00192 0.94011 A91 1.30979 -0.00008 0.00020 -0.00010 0.00010 1.30989 A92 1.97522 -0.00005 0.00013 0.00045 0.00055 1.97577 A93 0.94635 0.00001 -0.00180 0.00010 -0.00169 0.94466 A94 1.77806 -0.00006 -0.00113 -0.00014 -0.00127 1.77679 A95 2.26694 -0.00014 -0.00170 -0.00088 -0.00259 2.26435 A96 2.25518 -0.00007 -0.00147 -0.00013 -0.00161 2.25357 A97 1.81944 -0.00015 -0.00172 -0.00170 -0.00343 1.81601 A98 2.01051 -0.00004 -0.00025 0.00015 -0.00011 2.01040 A99 1.32685 -0.00016 -0.00018 -0.00123 -0.00141 1.32544 A100 1.62825 0.00016 0.00391 0.00267 0.00659 1.63484 A101 3.29930 -0.00012 -0.00347 -0.00123 -0.00469 3.29460 A102 3.07492 0.00001 0.00141 0.00006 0.00145 3.07637 D1 0.00485 -0.00012 0.00029 -0.00326 -0.00297 0.00188 D2 -3.12512 -0.00004 0.00293 -0.00220 0.00073 -3.12439 D3 3.10272 -0.00001 -0.00166 0.00086 -0.00080 3.10193 D4 -0.02724 0.00007 0.00098 0.00192 0.00290 -0.02434 D5 -0.01026 0.00019 -0.00046 0.00505 0.00458 -0.00568 D6 3.11096 0.00010 -0.00369 0.00338 -0.00032 3.11064 D7 -3.10855 0.00008 0.00145 0.00102 0.00247 -3.10608 D8 0.01267 -0.00001 -0.00178 -0.00065 -0.00243 0.01024 D9 -2.79579 -0.00004 -0.00051 0.00069 0.00018 -2.79561 D10 2.77867 0.00007 -0.00023 0.00100 0.00076 2.77943 D11 -0.71976 -0.00012 -0.00626 -0.00032 -0.00655 -0.72630 D12 -0.82717 -0.00005 -0.00265 0.00001 -0.00265 -0.82981 D13 -1.38060 -0.00001 -0.00116 0.00039 -0.00078 -1.38138 D14 -1.93535 0.00004 -0.00054 0.00097 0.00043 -1.93492 D15 -2.02365 0.00011 0.00008 0.00218 0.00223 -2.02142 D16 0.37830 -0.00005 -0.00213 0.00030 -0.00183 0.37647 D17 1.95058 0.00016 0.00306 0.00331 0.00640 1.95698 D18 0.00240 0.00001 -0.00001 0.00024 0.00022 0.00262 D19 -3.13399 0.00009 0.00275 0.00133 0.00409 -3.12990 D20 3.13239 -0.00007 -0.00264 -0.00081 -0.00346 3.12894 D21 -0.00399 0.00001 0.00012 0.00029 0.00041 -0.00358 D22 -2.78702 0.00006 -0.00059 0.00074 0.00014 -2.78688 D23 2.79207 0.00003 0.00004 0.00056 0.00060 2.79267 D24 -0.28284 0.00002 -0.00137 0.00050 -0.00085 -0.28369 D25 0.07950 -0.00002 -0.00158 0.00014 -0.00142 0.07807 D26 -0.25514 -0.00004 -0.00054 0.00025 -0.00029 -0.25542 D27 -0.81729 -0.00003 0.00027 0.00029 0.00056 -0.81673 D28 -0.93242 -0.00000 0.00074 0.00071 0.00144 -0.93098 D29 1.47857 -0.00015 -0.00149 -0.00041 -0.00190 1.47667 D30 -2.71963 0.00026 0.00323 0.00418 0.00739 -2.71223 D31 -0.00873 0.00010 -0.00027 0.00288 0.00261 -0.00613 D32 -3.10142 0.00001 0.00247 -0.00091 0.00156 -3.09986 D33 3.12764 0.00002 -0.00305 0.00178 -0.00127 3.12637 D34 0.03495 -0.00007 -0.00030 -0.00201 -0.00231 0.03264 D35 2.78725 -0.00011 0.00047 -0.00049 -0.00002 2.78723 D36 -2.79058 -0.00006 -0.00015 -0.00024 -0.00038 -2.79096 D37 0.25555 0.00002 0.00223 0.00089 0.00310 0.25865 D38 0.96224 0.00001 -0.00005 0.00044 0.00040 0.96264 D39 0.91338 0.00002 0.00008 0.00055 0.00063 0.91402 D40 0.37191 0.00003 0.00080 0.00048 0.00129 0.37320 D41 -0.01798 0.00002 0.00199 0.00071 0.00269 -0.01529 D42 2.83595 -0.00013 -0.00203 -0.00105 -0.00307 2.83289 D43 -1.40959 0.00022 0.00229 0.00248 0.00477 -1.40482 D44 0.01175 -0.00018 0.00046 -0.00490 -0.00444 0.00731 D45 -3.10949 -0.00009 0.00368 -0.00324 0.00045 -3.10904 D46 3.10491 -0.00010 -0.00224 -0.00121 -0.00345 3.10146 D47 -0.01633 -0.00000 0.00098 0.00045 0.00144 -0.01489 D48 -2.77823 -0.00010 0.00033 -0.00105 -0.00072 -2.77895 D49 2.79543 -0.00001 0.00052 -0.00081 -0.00030 2.79514 D50 0.70672 0.00013 0.00656 0.00082 0.00740 0.71412 D51 2.07333 -0.00004 0.00150 -0.00055 0.00094 2.07428 D52 2.04215 -0.00005 0.00110 -0.00044 0.00066 2.04281 D53 1.49383 -0.00001 0.00158 -0.00025 0.00133 1.49516 D54 0.91377 0.00002 0.00299 0.00011 0.00311 0.91689 D55 -1.86040 -0.00012 -0.00183 -0.00132 -0.00316 -1.86356 D56 -0.29984 0.00011 0.00320 0.00156 0.00476 -0.29508 D57 -2.78457 0.00005 -0.00011 0.00003 -0.00009 -2.78466 D58 2.78335 -0.00006 0.00011 -0.00028 -0.00018 2.78317 D59 -1.80415 -0.00027 -0.00545 -0.00289 -0.00832 -1.81247 D60 -2.65345 -0.00008 -0.00109 -0.00065 -0.00173 -2.65518 D61 2.81235 0.00006 0.00140 0.00067 0.00205 2.81440 D62 1.96057 0.00023 0.00575 0.00264 0.00839 1.96896 D63 -0.77568 -0.00006 -0.00150 -0.00059 -0.00210 -0.77778 D64 0.85304 0.00011 0.00249 0.00214 0.00464 0.85768 D65 0.00726 0.00007 -0.00010 0.00208 0.00198 0.00924 D66 3.12194 0.00004 -0.00303 0.00257 -0.00046 3.12148 D67 -3.07753 -0.00000 0.00133 -0.00087 0.00047 -3.07706 D68 0.03715 -0.00003 -0.00160 -0.00038 -0.00197 0.03518 D69 -0.00684 -0.00005 -0.00007 -0.00155 -0.00162 -0.00846 D70 -3.12069 -0.00004 0.00272 -0.00238 0.00033 -3.12035 D71 3.07796 0.00002 -0.00149 0.00139 -0.00011 3.07785 D72 -0.03588 0.00003 0.00129 0.00055 0.00184 -0.03404 D73 1.96531 0.00017 0.00568 0.00082 0.00647 1.97178 D74 2.81935 -0.00004 0.00121 -0.00039 0.00081 2.82017 D75 -2.64334 0.00001 -0.00143 -0.00089 -0.00230 -2.64563 D76 -1.79780 -0.00019 -0.00544 -0.00186 -0.00732 -1.80511 D77 2.78560 0.00003 0.00015 -0.00006 0.00009 2.78569 D78 -2.78508 0.00000 0.00009 -0.00033 -0.00023 -2.78531 D79 0.86234 0.00006 0.00155 0.00015 0.00172 0.86406 D80 -0.78566 -0.00013 -0.00215 -0.00262 -0.00478 -0.79044 D81 -0.00491 -0.00006 0.00023 -0.00181 -0.00158 -0.00649 D82 3.13537 -0.00008 -0.00263 -0.00092 -0.00355 3.13182 D83 -3.11949 -0.00003 0.00318 -0.00235 0.00084 -3.11866 D84 0.02078 -0.00005 0.00032 -0.00145 -0.00113 0.01966 D85 0.91214 0.00004 0.00299 -0.00061 0.00239 0.91453 D86 1.49083 -0.00005 0.00158 -0.00091 0.00067 1.49149 D87 2.04450 -0.00002 0.00068 -0.00117 -0.00050 2.04400 D88 2.08729 -0.00005 -0.00012 -0.00126 -0.00137 2.08592 D89 0.70811 0.00023 0.00661 0.00161 0.00819 0.71630 D90 2.78848 -0.00005 0.00076 -0.00136 -0.00060 2.78788 D91 -2.78398 -0.00005 0.00050 -0.00135 -0.00084 -2.78482 D92 -0.38153 -0.00005 0.00219 -0.00107 0.00112 -0.38042 D93 -1.90263 -0.00022 -0.00227 -0.00391 -0.00618 -1.90882 D94 0.00067 0.00003 -0.00027 0.00085 0.00058 0.00125 D95 3.13966 -0.00002 -0.00294 0.00067 -0.00227 3.13739 D96 -3.13960 0.00004 0.00259 -0.00004 0.00255 -3.13706 D97 -0.00061 -0.00000 -0.00008 -0.00023 -0.00031 -0.00092 D98 -0.00757 0.00001 0.00127 0.00008 0.00135 -0.00622 D99 0.37818 -0.00003 0.00026 0.00019 0.00045 0.37863 D100 0.92245 0.00004 -0.00073 0.00033 -0.00040 0.92205 D101 0.97458 0.00002 -0.00118 0.00023 -0.00095 0.97363 D102 0.27075 0.00007 0.00124 0.00074 0.00195 0.27270 D103 -2.78760 0.00002 -0.00053 0.00039 -0.00013 -2.78773 D104 2.78906 -0.00001 0.00009 0.00021 0.00030 2.78936 D105 -1.52851 -0.00001 0.00068 0.00048 0.00116 -1.52735 D106 2.92891 -0.00012 -0.00293 -0.00268 -0.00559 2.92332 D107 0.00381 0.00002 0.00021 0.00043 0.00064 0.00445 D108 3.11754 0.00001 -0.00260 0.00131 -0.00129 3.11624 D109 -3.13518 0.00006 0.00288 0.00061 0.00350 -3.13168 D110 -0.02146 0.00006 0.00007 0.00149 0.00156 -0.01989 D111 -0.92322 -0.00004 0.00057 -0.00084 -0.00028 -0.92350 D112 -0.81330 -0.00004 0.00032 -0.00054 -0.00023 -0.81353 D113 -0.25040 0.00004 -0.00066 -0.00030 -0.00096 -0.25136 D114 0.08437 -0.00002 -0.00182 -0.00042 -0.00224 0.08213 D115 -0.27419 -0.00006 -0.00169 -0.00109 -0.00275 -0.27694 D116 2.78885 0.00003 0.00034 0.00001 0.00034 2.78919 D117 -2.78934 0.00005 -0.00027 0.00024 -0.00002 -2.78937 D118 -2.82478 0.00006 0.00157 0.00060 0.00216 -2.82263 D119 1.60004 0.00001 -0.00152 -0.00146 -0.00299 1.59705 D120 -1.99543 -0.00005 -0.00119 -0.00067 -0.00185 -1.99728 D121 -1.92289 -0.00000 -0.00104 0.00038 -0.00066 -1.92355 D122 -1.37045 0.00006 -0.00166 0.00046 -0.00121 -1.37166 D123 -0.81833 -0.00003 -0.00320 0.00016 -0.00305 -0.82138 D124 -0.70984 -0.00019 -0.00683 -0.00195 -0.00877 -0.71861 D125 2.78362 0.00010 -0.00055 0.00139 0.00084 2.78446 D126 -2.79024 0.00009 -0.00080 0.00141 0.00061 -2.78963 D127 1.98088 0.00014 0.00144 0.00166 0.00310 1.98397 D128 0.46180 0.00002 -0.00301 -0.00075 -0.00376 0.45804 D129 1.25846 -0.00073 -0.00154 -0.00771 -0.00924 1.24922 D130 1.10207 0.00009 0.00320 0.00159 0.00481 1.10688 D131 1.44514 0.00010 0.00342 0.00166 0.00509 1.45023 D132 1.06238 0.00011 0.00531 0.00204 0.00734 1.06971 D133 0.40117 0.00007 0.00601 0.00127 0.00729 0.40845 D134 0.54542 0.00008 0.00476 0.00153 0.00630 0.55171 D135 -2.47186 -0.00001 0.00213 0.00048 0.00260 -2.46926 D136 -3.03342 -0.00005 0.00367 0.00018 0.00384 -3.02958 D137 2.92107 -0.00004 0.00352 0.00001 0.00353 2.92460 D138 -3.00367 -0.00006 0.00208 -0.00012 0.00197 -3.00170 D139 -2.38729 -0.00005 0.00106 0.00005 0.00112 -2.38616 D140 -1.05917 -0.00015 0.00273 -0.00006 0.00266 -1.05651 D141 -1.37666 0.00036 -0.00108 0.00497 0.00391 -1.37275 D142 1.39389 -0.00030 0.00086 -0.00330 -0.00246 1.39144 D143 -1.27978 0.00069 0.00188 0.00476 0.00663 -1.27315 D144 -0.42393 -0.00007 -0.00645 -0.00041 -0.00688 -0.43081 D145 -1.12207 -0.00019 -0.00598 -0.00210 -0.00805 -1.13013 D146 -1.44154 -0.00008 -0.00341 -0.00015 -0.00357 -1.44510 D147 -1.06703 -0.00003 -0.00292 0.00073 -0.00221 -1.06924 D148 -0.52181 -0.00004 -0.00469 0.00037 -0.00434 -0.52615 D149 2.50155 0.00001 -0.00250 0.00070 -0.00178 2.49976 D150 2.37541 0.00011 -0.00096 0.00234 0.00138 2.37680 D151 2.95710 0.00014 -0.00141 0.00324 0.00181 2.95892 D152 -2.91690 0.00006 -0.00342 0.00172 -0.00171 -2.91860 D153 3.07391 0.00005 -0.00408 0.00088 -0.00319 3.07072 D154 1.06406 0.00012 -0.00285 0.00133 -0.00151 1.06255 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.018328 0.001800 NO RMS Displacement 0.002870 0.001200 NO Predicted change in Energy=-4.110843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677257 2.019244 -1.582429 2 6 0 -2.008596 2.042887 -1.090377 3 6 0 -1.954708 2.318546 0.308019 4 6 0 -0.590072 2.467108 0.671127 5 6 0 0.198869 2.276605 -0.493563 6 6 0 -1.665155 -2.334385 0.508609 7 6 0 -2.211812 -2.016050 -0.762786 8 6 0 -3.160849 -0.972452 -0.587095 9 6 0 -3.206961 -0.651048 0.798150 10 6 0 -2.285111 -1.495762 1.474219 11 1 0 -0.371269 1.800825 -2.605351 12 1 0 -2.912309 1.866468 -1.672713 13 1 0 -2.809618 2.392503 0.979288 14 1 0 -0.205773 2.647270 1.674872 15 1 0 1.284712 2.298378 -0.538691 16 1 0 -0.870443 -3.054401 0.701962 17 1 0 -1.929405 -2.473087 -1.711572 18 1 0 -3.746722 -0.500084 -1.374435 19 1 0 -3.833934 0.111441 1.257992 20 1 0 -2.067307 -1.483733 2.542637 21 16 0 0.671134 -1.174825 -1.716973 22 16 0 2.451195 -0.155182 -1.662306 23 16 0 3.318288 -0.603322 0.142207 24 16 0 2.415394 0.525521 1.598655 25 16 0 0.647726 -0.415673 2.044118 26 21 0 -0.924506 0.040311 -0.012147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419555 0.000000 3 C 2.301142 1.426325 0.000000 4 C 2.299282 2.301102 1.419912 0.000000 5 C 1.421078 2.298633 2.298301 1.419585 0.000000 6 C 4.929753 4.672816 4.666245 4.923063 5.073476 7 C 4.394345 4.077203 4.472299 4.978440 4.930594 8 C 4.013622 3.266994 3.617551 4.474661 4.674701 9 C 4.381440 3.501414 3.259886 4.072732 4.673260 10 C 4.927835 4.379001 4.002267 4.384342 4.926772 11 H 1.089819 2.243787 3.356045 3.350688 2.238543 12 H 2.242085 1.089466 2.246035 3.353675 3.352318 13 H 3.353905 2.246638 1.089470 2.242079 3.351674 14 H 3.350631 3.355898 2.243907 1.089793 2.236792 15 H 2.239783 3.348956 3.348307 2.237619 1.086998 16 H 5.567551 5.521794 5.495397 5.528709 5.567076 17 H 4.665360 4.559186 5.199917 5.645936 5.345341 18 H 3.976416 3.093295 3.739872 4.790928 4.904450 19 H 4.655352 3.546432 3.050452 4.051694 4.900957 20 H 5.587418 5.063524 4.411748 4.614533 5.337996 21 S 3.469631 4.234058 4.816563 4.534020 3.692172 22 S 3.810737 5.004832 5.423420 4.644418 3.514615 23 S 5.081005 6.074322 6.030696 4.998257 4.292896 24 S 4.681345 5.394903 4.896782 3.696335 3.515203 25 S 4.564673 4.788071 4.154836 3.424569 3.726883 26 Sc 2.538324 2.519552 2.520750 2.543237 2.548479 6 7 8 9 10 6 C 0.000000 7 C 1.420076 0.000000 8 C 2.300550 1.421491 0.000000 9 C 2.301004 2.300016 1.422790 0.000000 10 C 1.421280 2.297883 2.299954 1.421414 0.000000 11 H 5.335808 4.620734 4.421106 5.063264 5.583294 12 H 4.894969 4.048779 3.049558 3.539756 4.647704 13 H 4.886185 4.777818 3.728250 3.074719 3.954576 14 H 5.320419 5.631423 5.191470 4.544742 4.639895 15 H 5.591158 5.557894 5.519392 5.537272 5.584885 16 H 1.089668 2.241189 3.352930 3.353307 2.242102 17 H 2.240149 1.090335 2.243392 3.354202 3.351262 18 H 3.353123 2.242369 1.089166 2.243715 3.352986 19 H 3.353690 3.352766 2.243259 1.089008 2.242478 20 H 2.241117 3.351129 3.354469 2.243971 1.090458 21 S 3.428708 3.151112 4.000209 4.651860 4.361891 22 S 5.138690 5.100549 5.772265 6.189867 5.836741 23 S 5.288245 5.778998 6.530495 6.558309 5.828275 24 S 5.100798 5.783340 6.173809 5.799655 5.118185 25 S 3.374710 4.314728 4.662460 4.057888 3.176935 26 Sc 2.541442 2.539535 2.521406 2.518762 2.533782 11 12 13 14 15 11 H 0.000000 12 H 2.707583 0.000000 13 H 4.375531 2.705618 0.000000 14 H 4.366253 4.375079 2.707167 0.000000 15 H 2.694609 4.368928 4.367683 2.691306 0.000000 16 H 5.895821 5.832945 5.788443 5.822147 5.902216 17 H 4.636049 4.449646 5.629340 6.376282 5.871378 18 H 4.266499 2.527011 3.845158 5.634042 5.817661 19 H 5.456142 3.538155 2.515978 4.446096 5.849042 20 H 6.337715 5.450417 4.245031 4.613405 5.919034 21 S 3.275716 4.700265 5.666683 5.184785 3.718598 22 S 3.561123 5.731872 6.414427 5.103917 2.939924 23 S 5.190552 6.943640 6.872184 5.033331 3.608174 24 S 5.202457 6.394091 5.583009 3.373150 2.998285 25 S 5.250598 5.629996 4.579623 3.201003 3.800358 26 Sc 3.182795 3.169178 3.173232 3.187295 3.202617 16 17 18 19 20 16 H 0.000000 17 H 2.698976 0.000000 18 H 4.371378 2.703524 0.000000 19 H 4.371956 4.373250 2.703930 0.000000 20 H 2.699549 4.369912 4.373951 2.704785 0.000000 21 S 3.429360 2.906599 4.482194 5.549823 5.073338 22 S 5.002850 4.956286 6.214178 6.935566 6.313751 23 S 4.885343 5.871184 7.226703 7.273936 5.961696 24 S 4.941318 6.231094 6.918295 6.272289 5.002280 25 S 3.327027 4.997977 5.568196 4.580516 2.959844 26 Sc 3.176494 3.196097 3.180057 3.175387 3.186789 21 22 23 24 25 21 S 0.000000 22 S 2.052140 0.000000 23 S 3.284903 2.051572 0.000000 24 S 4.114244 3.331442 2.052010 0.000000 25 S 3.837013 4.130125 3.283958 2.051568 0.000000 26 Sc 2.632309 3.762525 4.294111 3.739658 2.628319 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727717 2.239260 -1.288889 2 6 0 -2.058411 2.199770 -0.796113 3 6 0 -2.001847 2.278445 0.626917 4 6 0 -0.636202 2.369642 1.004868 5 6 0 0.150668 2.339446 -0.176294 6 6 0 -1.731815 -2.358424 0.179290 7 6 0 -2.278487 -1.864491 -1.034710 8 6 0 -3.222900 -0.851544 -0.714303 9 6 0 -3.266154 -0.725338 0.702218 10 6 0 -2.347167 -1.659440 1.252975 11 1 0 -0.423761 2.163698 -2.332731 12 1 0 -2.963492 2.109549 -1.395801 13 1 0 -2.855712 2.261977 1.303369 14 1 0 -0.250060 2.407183 2.023266 15 1 0 1.236543 2.362874 -0.219762 16 1 0 -0.939955 -3.101521 0.269522 17 1 0 -1.999045 -2.186554 -2.038212 18 1 0 -3.807613 -0.272097 -1.427489 19 1 0 -3.889391 -0.031522 1.264475 20 1 0 -2.128161 -1.796705 2.312359 21 16 0 0.606970 -0.910653 -1.867679 22 16 0 2.391397 0.084315 -1.674971 23 16 0 3.258528 -0.613461 0.048439 24 16 0 2.362000 0.305950 1.648960 25 16 0 0.590838 -0.680795 1.962408 26 21 0 -0.981662 0.062547 -0.008060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4605350 0.2689856 0.2628760 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2148.4941613391 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30650 LenP2D= 69155. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.98D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000821 0.000095 0.000292 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16609827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1846 1605. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1204 752. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69151486 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30650 LenP2D= 69155. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378815 -0.000217975 -0.000190990 2 6 -0.000201982 -0.000193024 -0.000205779 3 6 -0.000146903 -0.000068715 0.000240622 4 6 -0.000243120 -0.000056817 0.000040380 5 6 -0.000018058 -0.000135694 -0.000035141 6 6 0.000046821 0.000068714 -0.000057939 7 6 0.000061884 0.000294030 -0.000217982 8 6 -0.000172034 0.000292862 -0.000058138 9 6 -0.000067285 0.000278395 0.000030223 10 6 0.000062113 0.000265587 0.000113096 11 1 -0.000054188 0.000060241 -0.000028607 12 1 0.000017240 0.000021438 0.000017519 13 1 0.000030249 0.000005537 -0.000026924 14 1 -0.000048085 0.000082612 -0.000016464 15 1 -0.000058210 0.000088321 -0.000028748 16 1 -0.000103428 -0.000062478 0.000022116 17 1 -0.000140808 -0.000035324 0.000003285 18 1 0.000025666 -0.000034682 0.000001612 19 1 0.000013802 -0.000011518 -0.000000205 20 1 -0.000149725 -0.000011961 0.000016821 21 16 -0.000375063 -0.000454842 -0.000189683 22 16 0.000358905 0.000222126 -0.000129957 23 16 -0.000000749 -0.000019470 0.000013301 24 16 0.000371539 0.000286645 0.000011359 25 16 -0.000576177 -0.000372543 0.000482679 26 21 0.001746411 -0.000291466 0.000193542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746411 RMS 0.000270832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468923 RMS 0.000079933 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.87D-05 DEPred=-4.11D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 1.1063D+00 1.5909D-01 Trust test= 1.18D+00 RLast= 5.30D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00739 0.01351 0.01567 0.01735 0.01822 Eigenvalues --- 0.02432 0.02444 0.02469 0.02488 0.02513 Eigenvalues --- 0.02612 0.02632 0.02669 0.02671 0.02720 Eigenvalues --- 0.02755 0.03001 0.03285 0.03325 0.03330 Eigenvalues --- 0.03353 0.03364 0.03397 0.03419 0.03714 Eigenvalues --- 0.04539 0.05001 0.05133 0.05182 0.06811 Eigenvalues --- 0.07141 0.07290 0.07421 0.07570 0.07702 Eigenvalues --- 0.07782 0.07819 0.08237 0.08413 0.09391 Eigenvalues --- 0.10620 0.14654 0.16294 0.18006 0.18289 Eigenvalues --- 0.18580 0.18784 0.22227 0.26421 0.28760 Eigenvalues --- 0.29011 0.29315 0.29379 0.29801 0.30777 Eigenvalues --- 0.31050 0.31723 0.32734 0.33433 0.34775 Eigenvalues --- 0.34924 0.34932 0.34952 0.35015 0.35025 Eigenvalues --- 0.35072 0.35085 0.35146 0.35153 0.35164 Eigenvalues --- 0.35200 0.36143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.11301972D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43175 -0.39494 -0.07483 0.03803 Iteration 1 RMS(Cart)= 0.00156890 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68257 -0.00003 -0.00010 -0.00020 -0.00030 2.68227 R2 2.68545 0.00019 0.00024 0.00009 0.00033 2.68578 R3 2.05946 -0.00002 -0.00014 0.00004 -0.00010 2.05936 R4 4.79674 -0.00006 0.00273 -0.00090 0.00183 4.79857 R5 2.69536 0.00019 0.00023 0.00009 0.00033 2.69569 R6 2.05879 -0.00003 -0.00012 -0.00001 -0.00012 2.05867 R7 4.76126 -0.00005 0.00253 -0.00073 0.00179 4.76305 R8 2.68324 -0.00003 -0.00023 -0.00016 -0.00038 2.68286 R9 2.05880 -0.00003 -0.00009 -0.00001 -0.00010 2.05870 R10 4.76353 -0.00006 0.00260 -0.00096 0.00163 4.76516 R11 2.68263 0.00016 0.00011 0.00003 0.00014 2.68277 R12 2.05941 -0.00001 -0.00016 0.00008 -0.00008 2.05933 R13 4.80602 -0.00006 0.00302 -0.00074 0.00228 4.80830 R14 2.05413 -0.00006 0.00024 -0.00039 -0.00015 2.05397 R15 4.81593 -0.00010 0.00396 -0.00245 0.00151 4.81744 R16 2.68355 0.00015 0.00017 0.00005 0.00023 2.68378 R17 2.68583 0.00018 0.00020 0.00008 0.00029 2.68612 R18 2.05917 -0.00002 -0.00013 0.00002 -0.00011 2.05906 R19 4.80263 -0.00008 0.00271 -0.00110 0.00161 4.80424 R20 2.68623 0.00008 -0.00010 0.00002 -0.00008 2.68615 R21 2.06043 -0.00001 -0.00006 0.00001 -0.00006 2.06038 R22 4.79903 -0.00011 0.00268 -0.00238 0.00029 4.79932 R23 2.68868 0.00009 -0.00028 0.00012 -0.00016 2.68852 R24 2.05823 -0.00003 -0.00013 0.00000 -0.00013 2.05809 R25 4.76477 -0.00009 0.00173 -0.00046 0.00127 4.76604 R26 2.68608 0.00007 0.00003 -0.00008 -0.00004 2.68604 R27 2.05793 -0.00003 -0.00016 0.00002 -0.00014 2.05779 R28 4.75977 -0.00008 0.00228 -0.00099 0.00129 4.76106 R29 2.06067 -0.00002 -0.00001 -0.00006 -0.00008 2.06059 R30 4.78815 -0.00007 0.00295 -0.00139 0.00156 4.78971 R31 3.87798 0.00043 0.00099 0.00104 0.00203 3.88001 R32 4.97434 0.00022 0.00015 0.00021 0.00036 4.97470 R33 3.87691 0.00010 0.00074 0.00001 0.00075 3.87766 R34 3.87774 0.00009 0.00071 0.00004 0.00076 3.87849 R35 3.87690 0.00047 0.00100 0.00119 0.00219 3.87910 R36 4.96680 0.00020 -0.00037 0.00029 -0.00008 4.96672 A1 1.88557 -0.00001 -0.00008 -0.00005 -0.00013 1.88544 A2 2.20434 -0.00002 -0.00027 -0.00012 -0.00039 2.20395 A3 2.19246 0.00003 0.00037 0.00019 0.00055 2.19301 A4 2.03953 0.00006 -0.00031 0.00082 0.00051 2.04004 A5 1.88349 0.00002 0.00003 0.00005 0.00008 1.88357 A6 2.20183 -0.00003 0.00005 0.00003 0.00009 2.20192 A7 2.19775 0.00001 -0.00010 -0.00008 -0.00018 2.19758 A8 2.04536 0.00004 -0.00120 0.00055 -0.00066 2.04470 A9 1.88310 0.00001 0.00003 0.00001 0.00004 1.88314 A10 2.19883 -0.00002 -0.00004 0.00002 -0.00002 2.19880 A11 2.20122 0.00001 -0.00001 -0.00002 -0.00002 2.20120 A12 2.04914 0.00003 -0.00133 0.00039 -0.00094 2.04820 A13 1.88627 0.00000 0.00001 -0.00003 -0.00002 1.88626 A14 2.20401 -0.00006 -0.00037 -0.00016 -0.00052 2.20349 A15 2.19182 0.00006 0.00036 0.00019 0.00054 2.19237 A16 2.03932 0.00005 -0.00049 0.00077 0.00029 2.03961 A17 1.88632 -0.00002 0.00001 0.00001 0.00002 1.88634 A18 2.19899 0.00002 0.00001 0.00002 0.00004 2.19903 A19 2.19757 0.00000 -0.00005 0.00001 -0.00004 2.19754 A20 2.05528 0.00005 -0.00025 0.00070 0.00045 2.05573 A21 1.88397 -0.00002 -0.00015 0.00003 -0.00012 1.88385 A22 2.19905 0.00003 0.00007 -0.00003 0.00004 2.19909 A23 2.19871 -0.00001 0.00012 0.00003 0.00014 2.19885 A24 2.02776 0.00008 0.00013 0.00103 0.00116 2.02892 A25 1.88696 0.00000 0.00001 -0.00001 -0.00000 1.88696 A26 2.19617 0.00002 0.00030 0.00032 0.00062 2.19680 A27 2.19964 -0.00001 -0.00034 -0.00024 -0.00058 2.19907 A28 2.05481 0.00006 -0.00037 0.00088 0.00050 2.05531 A29 1.88369 0.00001 0.00011 -0.00002 0.00009 1.88378 A30 2.19961 -0.00002 -0.00009 -0.00019 -0.00029 2.19932 A31 2.19988 0.00001 -0.00002 0.00021 0.00020 2.20007 A32 2.05752 0.00004 -0.00126 0.00052 -0.00074 2.05677 A33 1.88369 0.00003 0.00003 0.00005 0.00008 1.88377 A34 2.19931 -0.00003 -0.00009 0.00008 -0.00001 2.19929 A35 2.20017 0.00000 0.00005 -0.00012 -0.00007 2.20010 A36 2.05485 0.00004 -0.00116 0.00050 -0.00066 2.05419 A37 1.88641 -0.00001 -0.00001 -0.00003 -0.00003 1.88638 A38 2.19574 0.00006 0.00033 0.00033 0.00067 2.19640 A39 2.20062 -0.00004 -0.00034 -0.00026 -0.00060 2.20001 A40 2.04971 0.00008 -0.00028 0.00112 0.00084 2.05055 A41 1.85374 -0.00009 0.00070 -0.00203 -0.00135 1.85240 A42 1.85616 -0.00005 -0.00021 -0.00008 -0.00029 1.85588 A43 1.89458 0.00016 0.00440 -0.00102 0.00338 1.89797 A44 1.85548 -0.00001 -0.00046 0.00037 -0.00009 1.85539 A45 1.83998 -0.00011 0.00044 -0.00192 -0.00149 1.83849 A46 0.94439 0.00005 -0.00053 0.00020 -0.00033 0.94406 A47 0.93908 0.00007 -0.00054 0.00020 -0.00034 0.93874 A48 2.65433 -0.00009 -0.00053 -0.00086 -0.00139 2.65294 A49 2.09187 -0.00014 -0.00035 -0.00115 -0.00151 2.09036 A50 1.83224 -0.00017 -0.00069 -0.00124 -0.00194 1.83031 A51 2.09587 -0.00013 -0.00091 -0.00108 -0.00199 2.09388 A52 2.66343 -0.00011 -0.00119 -0.00091 -0.00210 2.66133 A53 1.47082 0.00003 0.00031 0.00033 0.00064 1.47146 A54 2.16636 0.00018 0.00120 0.00115 0.00234 2.16869 A55 0.94361 0.00005 -0.00058 0.00015 -0.00043 0.94318 A56 0.94144 0.00004 -0.00069 0.00030 -0.00039 0.94105 A57 2.35316 -0.00011 -0.00102 -0.00113 -0.00216 2.35101 A58 1.87443 -0.00015 -0.00068 -0.00120 -0.00188 1.87256 A59 1.41015 -0.00017 -0.00056 -0.00131 -0.00187 1.40827 A60 1.53672 -0.00013 -0.00057 -0.00114 -0.00170 1.53502 A61 2.09652 -0.00010 -0.00083 -0.00094 -0.00177 2.09475 A62 1.92897 0.00002 -0.00030 0.00042 0.00012 1.92909 A63 2.38923 0.00009 -0.00049 0.00016 -0.00034 2.38889 A64 0.94106 0.00004 -0.00071 0.00033 -0.00039 0.94067 A65 2.34530 -0.00008 -0.00074 -0.00078 -0.00152 2.34378 A66 2.16785 -0.00011 -0.00090 -0.00089 -0.00179 2.16607 A67 1.60030 -0.00014 -0.00061 -0.00106 -0.00167 1.59863 A68 1.40693 -0.00015 -0.00032 -0.00105 -0.00136 1.40557 A69 1.82755 -0.00012 -0.00030 -0.00076 -0.00106 1.82649 A70 2.41465 0.00008 -0.00018 0.00052 0.00034 2.41499 A71 1.87748 0.00000 -0.00092 -0.00043 -0.00136 1.87613 A72 2.63599 -0.00003 0.00014 0.00007 0.00021 2.63620 A73 2.73566 -0.00010 -0.00128 -0.00079 -0.00207 2.73359 A74 2.16660 -0.00013 -0.00098 -0.00096 -0.00193 2.16466 A75 1.86988 -0.00013 -0.00041 -0.00076 -0.00117 1.86871 A76 2.08460 -0.00009 0.00017 -0.00028 -0.00011 2.08449 A77 2.13504 0.00010 0.00066 0.00027 0.00093 2.13597 A78 1.44718 0.00006 0.00021 0.00011 0.00032 1.44750 A79 2.64279 -0.00008 -0.00042 -0.00089 -0.00130 2.64149 A80 2.34669 -0.00013 -0.00121 -0.00102 -0.00224 2.34445 A81 2.34770 -0.00011 -0.00104 -0.00073 -0.00178 2.34593 A82 2.64559 -0.00004 -0.00008 -0.00001 -0.00009 2.64550 A83 1.58633 0.00005 0.00093 0.00010 0.00103 1.58735 A84 1.60715 0.00012 0.00137 0.00079 0.00216 1.60931 A85 0.94336 0.00006 -0.00045 0.00018 -0.00028 0.94308 A86 0.94409 0.00006 -0.00049 0.00022 -0.00027 0.94381 A87 1.44852 -0.00003 0.00018 0.00002 0.00021 1.44873 A88 1.42217 -0.00005 0.00022 0.00017 0.00039 1.42256 A89 0.94404 0.00006 -0.00056 0.00038 -0.00018 0.94386 A90 0.94011 0.00007 -0.00058 0.00044 -0.00014 0.93996 A91 1.30989 -0.00004 -0.00013 0.00003 -0.00009 1.30980 A92 1.97577 0.00000 0.00021 0.00050 0.00071 1.97647 A93 0.94466 0.00006 -0.00053 0.00022 -0.00031 0.94435 A94 1.77679 -0.00001 -0.00059 0.00036 -0.00023 1.77656 A95 2.26435 -0.00004 -0.00110 -0.00024 -0.00134 2.26301 A96 2.25357 0.00002 -0.00067 0.00040 -0.00027 2.25331 A97 1.81601 -0.00009 -0.00151 -0.00076 -0.00227 1.81373 A98 2.01040 0.00002 -0.00003 0.00015 0.00012 2.01052 A99 1.32544 -0.00010 -0.00077 -0.00058 -0.00136 1.32409 A100 1.63484 0.00010 0.00284 0.00086 0.00369 1.63853 A101 3.29460 -0.00007 -0.00171 -0.00083 -0.00255 3.29205 A102 3.07637 -0.00001 0.00049 -0.00020 0.00028 3.07665 D1 0.00188 -0.00000 -0.00051 0.00050 -0.00001 0.00187 D2 -3.12439 -0.00001 0.00053 0.00011 0.00064 -3.12375 D3 3.10193 0.00004 -0.00003 0.00081 0.00079 3.10271 D4 -0.02434 0.00003 0.00102 0.00042 0.00144 -0.02291 D5 -0.00568 -0.00001 0.00074 -0.00106 -0.00033 -0.00600 D6 3.11064 0.00005 -0.00004 0.00089 0.00085 3.11150 D7 -3.10608 -0.00004 0.00027 -0.00136 -0.00109 -3.10717 D8 0.01024 0.00001 -0.00050 0.00059 0.00009 0.01033 D9 -2.79561 0.00001 0.00022 0.00018 0.00040 -2.79522 D10 2.77943 0.00004 0.00043 0.00019 0.00062 2.78006 D11 -0.72630 -0.00010 -0.00240 -0.00133 -0.00373 -0.73003 D12 -0.82981 -0.00003 -0.00090 -0.00027 -0.00117 -0.83098 D13 -1.38138 -0.00002 -0.00023 -0.00016 -0.00039 -1.38177 D14 -1.93492 -0.00000 0.00022 0.00006 0.00029 -1.93464 D15 -2.02142 0.00006 0.00083 0.00077 0.00160 -2.01982 D16 0.37647 -0.00001 -0.00073 0.00036 -0.00037 0.37610 D17 1.95698 0.00011 0.00281 0.00151 0.00433 1.96131 D18 0.00262 0.00001 0.00010 0.00025 0.00034 0.00296 D19 -3.12990 -0.00000 0.00123 -0.00030 0.00092 -3.12897 D20 3.12894 0.00002 -0.00094 0.00064 -0.00030 3.12863 D21 -0.00358 0.00001 0.00018 0.00009 0.00028 -0.00330 D22 -2.78688 0.00003 0.00011 0.00015 0.00026 -2.78662 D23 2.79267 -0.00000 0.00027 0.00002 0.00029 2.79296 D24 -0.28369 0.00000 -0.00021 0.00022 0.00001 -0.28369 D25 0.07807 0.00000 -0.00042 0.00032 -0.00010 0.07798 D26 -0.25542 -0.00002 -0.00005 0.00019 0.00014 -0.25528 D27 -0.81673 -0.00005 0.00024 0.00004 0.00028 -0.81645 D28 -0.93098 -0.00001 0.00059 0.00040 0.00099 -0.92999 D29 1.47667 -0.00008 -0.00085 0.00007 -0.00078 1.47588 D30 -2.71223 0.00021 0.00330 0.00240 0.00569 -2.70654 D31 -0.00613 -0.00001 0.00036 -0.00090 -0.00055 -0.00667 D32 -3.09986 -0.00004 0.00029 -0.00093 -0.00065 -3.10050 D33 3.12637 -0.00000 -0.00077 -0.00036 -0.00113 3.12524 D34 0.03264 -0.00003 -0.00084 -0.00038 -0.00123 0.03141 D35 2.78723 -0.00008 -0.00004 -0.00008 -0.00011 2.78712 D36 -2.79096 -0.00004 -0.00015 0.00007 -0.00008 -2.79105 D37 0.25865 0.00003 0.00116 0.00110 0.00226 0.26091 D38 0.96264 0.00003 0.00020 0.00086 0.00105 0.96369 D39 0.91402 0.00004 0.00027 0.00072 0.00099 0.91501 D40 0.37320 0.00001 0.00048 0.00055 0.00103 0.37423 D41 -0.01529 0.00000 0.00097 0.00069 0.00166 -0.01363 D42 2.83289 -0.00010 -0.00147 0.00023 -0.00124 2.83164 D43 -1.40482 0.00014 0.00207 0.00161 0.00368 -1.40114 D44 0.00731 0.00001 -0.00068 0.00122 0.00054 0.00785 D45 -3.10904 -0.00004 0.00010 -0.00073 -0.00064 -3.10968 D46 3.10146 0.00003 -0.00063 0.00123 0.00060 3.10206 D47 -0.01489 -0.00002 0.00014 -0.00072 -0.00058 -0.01546 D48 -2.77895 -0.00008 -0.00044 -0.00020 -0.00064 -2.77960 D49 2.79514 -0.00005 -0.00031 -0.00018 -0.00049 2.79465 D50 0.71412 0.00010 0.00275 0.00191 0.00466 0.71878 D51 2.07428 0.00003 0.00049 0.00162 0.00210 2.07638 D52 2.04281 0.00000 0.00019 0.00067 0.00086 2.04367 D53 1.49516 -0.00000 0.00041 0.00063 0.00104 1.49620 D54 0.91689 0.00001 0.00107 0.00082 0.00188 0.91877 D55 -1.86356 -0.00007 -0.00152 0.00030 -0.00122 -1.86478 D56 -0.29508 0.00007 0.00191 0.00135 0.00326 -0.29181 D57 -2.78466 0.00001 -0.00004 -0.00002 -0.00006 -2.78471 D58 2.78317 -0.00003 -0.00009 -0.00000 -0.00009 2.78308 D59 -1.81247 -0.00014 -0.00307 -0.00088 -0.00394 -1.81641 D60 -2.65518 -0.00003 -0.00065 0.00007 -0.00059 -2.65577 D61 2.81440 0.00003 0.00075 0.00064 0.00139 2.81579 D62 1.96896 0.00013 0.00307 0.00152 0.00460 1.97355 D63 -0.77778 -0.00003 -0.00094 0.00035 -0.00059 -0.77837 D64 0.85768 0.00007 0.00196 0.00122 0.00318 0.86086 D65 0.00924 -0.00002 0.00055 -0.00136 -0.00081 0.00843 D66 3.12148 0.00004 0.00005 0.00080 0.00085 3.12233 D67 -3.07706 -0.00006 -0.00009 -0.00176 -0.00185 -3.07891 D68 0.03518 -0.00000 -0.00060 0.00041 -0.00019 0.03499 D69 -0.00846 0.00001 -0.00040 0.00087 0.00047 -0.00799 D70 -3.12035 -0.00004 -0.00003 -0.00064 -0.00066 -3.12102 D71 3.07785 0.00006 0.00025 0.00126 0.00151 3.07936 D72 -0.03404 0.00000 0.00062 -0.00024 0.00037 -0.03367 D73 1.97178 0.00014 0.00247 0.00138 0.00384 1.97562 D74 2.82017 -0.00001 0.00023 -0.00006 0.00016 2.82033 D75 -2.64563 -0.00002 -0.00091 -0.00069 -0.00160 -2.64723 D76 -1.80511 -0.00014 -0.00292 -0.00178 -0.00470 -1.80982 D77 2.78569 0.00002 0.00002 -0.00002 0.00000 2.78569 D78 -2.78531 0.00002 -0.00012 0.00003 -0.00009 -2.78541 D79 0.86406 0.00003 0.00076 -0.00039 0.00036 0.86442 D80 -0.79044 -0.00008 -0.00209 -0.00124 -0.00332 -0.79376 D81 -0.00649 0.00002 -0.00050 0.00134 0.00084 -0.00565 D82 3.13182 0.00002 -0.00116 0.00082 -0.00034 3.13148 D83 -3.11866 -0.00005 -0.00000 -0.00084 -0.00085 -3.11950 D84 0.01966 -0.00005 -0.00066 -0.00137 -0.00203 0.01763 D85 0.91453 0.00004 0.00076 0.00031 0.00107 0.91560 D86 1.49149 0.00000 0.00008 0.00005 0.00012 1.49162 D87 2.04400 0.00000 -0.00035 -0.00028 -0.00063 2.04337 D88 2.08592 -0.00007 -0.00097 -0.00152 -0.00248 2.08344 D89 0.71630 0.00012 0.00280 0.00078 0.00357 0.71987 D90 2.78788 -0.00003 -0.00042 -0.00027 -0.00069 2.78720 D91 -2.78482 -0.00003 -0.00051 -0.00033 -0.00083 -2.78566 D92 -0.38042 -0.00003 0.00031 -0.00063 -0.00032 -0.38074 D93 -1.90882 -0.00012 -0.00278 -0.00146 -0.00424 -1.91305 D94 0.00125 -0.00001 0.00025 -0.00080 -0.00055 0.00070 D95 3.13739 0.00000 -0.00079 -0.00030 -0.00109 3.13631 D96 -3.13706 -0.00001 0.00091 -0.00028 0.00063 -3.13642 D97 -0.00092 0.00000 -0.00013 0.00023 0.00010 -0.00082 D98 -0.00622 0.00001 0.00057 0.00024 0.00081 -0.00540 D99 0.37863 0.00000 0.00019 0.00023 0.00041 0.37905 D100 0.92205 0.00005 -0.00006 0.00032 0.00026 0.92231 D101 0.97363 0.00001 -0.00039 -0.00017 -0.00057 0.97306 D102 0.27270 0.00003 0.00073 0.00012 0.00084 0.27354 D103 -2.78773 0.00002 0.00001 0.00023 0.00024 -2.78749 D104 2.78936 -0.00001 0.00012 0.00012 0.00024 2.78960 D105 -1.52735 0.00001 0.00053 0.00004 0.00057 -1.52678 D106 2.92332 -0.00009 -0.00235 -0.00136 -0.00369 2.91963 D107 0.00445 -0.00000 0.00009 -0.00004 0.00005 0.00450 D108 3.11624 0.00006 -0.00027 0.00148 0.00121 3.11745 D109 -3.13168 -0.00001 0.00113 -0.00055 0.00059 -3.13110 D110 -0.01989 0.00004 0.00077 0.00098 0.00175 -0.01814 D111 -0.92350 -0.00004 -0.00009 -0.00072 -0.00081 -0.92431 D112 -0.81353 -0.00005 -0.00016 -0.00075 -0.00091 -0.81444 D113 -0.25136 0.00000 -0.00035 -0.00054 -0.00089 -0.25225 D114 0.08213 -0.00002 -0.00091 -0.00085 -0.00176 0.08037 D115 -0.27694 -0.00004 -0.00103 -0.00107 -0.00210 -0.27905 D116 2.78919 0.00002 0.00014 -0.00012 0.00002 2.78922 D117 -2.78937 0.00005 0.00006 0.00000 0.00006 -2.78931 D118 -2.82263 0.00004 0.00098 -0.00045 0.00052 -2.82211 D119 1.59705 -0.00002 -0.00123 -0.00114 -0.00236 1.59469 D120 -1.99728 -0.00003 -0.00043 -0.00079 -0.00122 -1.99850 D121 -1.92355 -0.00002 -0.00015 -0.00044 -0.00059 -1.92414 D122 -1.37166 0.00001 -0.00032 -0.00039 -0.00070 -1.37236 D123 -0.82138 -0.00003 -0.00106 -0.00068 -0.00174 -0.82312 D124 -0.71861 -0.00011 -0.00305 -0.00146 -0.00451 -0.72312 D125 2.78446 0.00007 0.00051 0.00026 0.00077 2.78523 D126 -2.78963 0.00007 0.00044 0.00031 0.00075 -2.78888 D127 1.98397 0.00007 0.00148 -0.00017 0.00131 1.98529 D128 0.45804 0.00001 -0.00139 -0.00082 -0.00220 0.45584 D129 1.24922 -0.00007 -0.00466 0.00137 -0.00330 1.24593 D130 1.10688 0.00006 0.00285 -0.00033 0.00253 1.10941 D131 1.45023 0.00008 0.00311 -0.00034 0.00277 1.45299 D132 1.06971 0.00008 0.00403 -0.00058 0.00346 1.07317 D133 0.40845 0.00002 0.00390 -0.00075 0.00316 0.41161 D134 0.55171 0.00002 0.00335 -0.00060 0.00276 0.55447 D135 -2.46926 -0.00004 0.00201 -0.00147 0.00053 -2.46873 D136 -3.02958 -0.00009 0.00239 -0.00170 0.00068 -3.02889 D137 2.92460 -0.00010 0.00223 -0.00155 0.00068 2.92528 D138 -3.00170 -0.00008 0.00161 -0.00131 0.00030 -3.00140 D139 -2.38616 -0.00004 0.00139 -0.00116 0.00023 -2.38594 D140 -1.05651 -0.00011 0.00187 -0.00141 0.00045 -1.05606 D141 -1.37275 0.00001 0.00144 -0.00148 -0.00004 -1.37278 D142 1.39144 0.00001 -0.00096 0.00115 0.00018 1.39162 D143 -1.27315 0.00009 0.00377 -0.00054 0.00323 -1.26992 D144 -0.43081 -0.00003 -0.00374 -0.00010 -0.00386 -0.43467 D145 -1.13013 -0.00016 -0.00437 -0.00113 -0.00549 -1.13562 D146 -1.44510 -0.00008 -0.00249 -0.00003 -0.00251 -1.44761 D147 -1.06924 -0.00001 -0.00179 0.00070 -0.00109 -1.07033 D148 -0.52615 0.00001 -0.00256 0.00071 -0.00186 -0.52801 D149 2.49976 0.00002 -0.00169 0.00079 -0.00089 2.49887 D150 2.37680 0.00007 -0.00037 0.00126 0.00089 2.37769 D151 2.95892 0.00014 -0.00006 0.00206 0.00199 2.96091 D152 -2.91860 0.00010 -0.00150 0.00142 -0.00009 -2.91869 D153 3.07072 0.00007 -0.00213 0.00086 -0.00127 3.06945 D154 1.06255 0.00007 -0.00144 0.00089 -0.00055 1.06200 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.008379 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-1.055484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678529 2.019444 -1.583552 2 6 0 -2.009187 2.041842 -1.090059 3 6 0 -1.954102 2.317762 0.308414 4 6 0 -0.589471 2.468172 0.669985 5 6 0 0.198533 2.277865 -0.495462 6 6 0 -1.665266 -2.335350 0.507755 7 6 0 -2.211617 -2.015285 -0.763473 8 6 0 -3.159976 -0.971295 -0.586783 9 6 0 -3.205298 -0.650498 0.798541 10 6 0 -2.284171 -1.496439 1.474014 11 1 0 -0.373951 1.801823 -2.607010 12 1 0 -2.913346 1.863927 -1.671124 13 1 0 -2.808300 2.390143 0.980673 14 1 0 -0.204919 2.649505 1.673378 15 1 0 1.284205 2.301468 -0.541788 16 1 0 -0.872197 -3.057212 0.700644 17 1 0 -1.930886 -2.472111 -1.712823 18 1 0 -3.745068 -0.497724 -1.373884 19 1 0 -3.830934 0.112715 1.258831 20 1 0 -2.067287 -1.485293 2.542587 21 16 0 0.671419 -1.176092 -1.719232 22 16 0 2.452812 -0.156734 -1.662356 23 16 0 3.315762 -0.603261 0.144995 24 16 0 2.414307 0.525334 1.603089 25 16 0 0.644870 -0.415159 2.048360 26 21 0 -0.921891 0.039557 -0.012301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419396 0.000000 3 C 2.301221 1.426497 0.000000 4 C 2.299504 2.301110 1.419709 0.000000 5 C 1.421253 2.298538 2.298183 1.419659 0.000000 6 C 4.930663 4.672376 4.666327 4.925187 5.075622 7 C 4.393395 4.075281 4.471079 4.978709 4.930698 8 C 4.011938 3.264445 3.615716 4.474025 4.673859 9 C 4.380356 3.499456 3.258264 4.072491 4.672881 10 C 4.928309 4.378301 4.001962 4.385956 4.928288 11 H 1.089767 2.243377 3.356004 3.350994 2.238970 12 H 2.241932 1.089401 2.246038 3.353550 3.352210 13 H 3.353892 2.246737 1.089415 2.241834 3.351511 14 H 3.350952 3.355775 2.243395 1.089752 2.237131 15 H 2.239897 3.348796 3.348095 2.237598 1.086916 16 H 5.570233 5.522655 5.496791 5.532697 5.571371 17 H 4.664673 4.557383 5.198925 5.646553 5.345901 18 H 3.972877 3.089213 3.736930 4.788709 4.901786 19 H 4.653215 3.543667 3.047625 4.049938 4.899185 20 H 5.588994 5.063613 4.412206 4.617409 5.340884 21 S 3.471631 4.235163 4.817855 4.536393 3.694733 22 S 3.814087 5.007064 5.424754 4.646012 3.517199 23 S 5.081419 6.072644 6.027483 4.996015 4.292807 24 S 4.685369 5.396308 4.896118 3.697023 3.519224 25 S 4.568311 4.788585 4.153423 3.425946 3.731303 26 Sc 2.539293 2.520500 2.521613 2.544442 2.549277 6 7 8 9 10 6 C 0.000000 7 C 1.420198 0.000000 8 C 2.300613 1.421450 0.000000 9 C 2.301083 2.299985 1.422704 0.000000 10 C 1.421433 2.298002 2.299934 1.421392 0.000000 11 H 5.337176 4.620168 4.419664 5.062428 5.584105 12 H 4.892765 4.045311 3.045506 3.536498 4.645408 13 H 4.884718 4.775549 3.725569 3.071853 3.952673 14 H 5.323539 5.632526 5.191425 4.545068 4.642402 15 H 5.594729 5.559161 5.519397 5.537709 5.587563 16 H 1.089609 2.241271 3.352976 3.353389 2.242272 17 H 2.240585 1.090305 2.243006 3.354005 3.351518 18 H 3.353060 2.242111 1.089096 2.243685 3.352935 19 H 3.353693 3.352653 2.243112 1.088936 2.242355 20 H 2.241597 3.351380 3.354269 2.243579 1.090418 21 S 3.429788 3.151130 4.000497 4.652351 4.362907 22 S 5.139486 5.100893 5.772674 6.189833 5.837006 23 S 5.286054 5.776768 6.527338 6.553898 5.824373 24 S 5.101586 5.783989 6.173174 5.797399 5.116632 25 S 3.375992 4.315823 4.661558 4.054779 3.174638 26 Sc 2.542292 2.539691 2.522079 2.519443 2.534606 11 12 13 14 15 11 H 0.000000 12 H 2.707076 0.000000 13 H 4.375345 2.705544 0.000000 14 H 4.366790 4.374746 2.706419 0.000000 15 H 2.695231 4.368784 4.367419 2.691761 0.000000 16 H 5.899071 5.831739 5.787970 5.827358 5.908397 17 H 4.635744 4.446144 5.627281 6.377795 5.873260 18 H 4.262973 2.521410 3.842038 5.632363 5.815620 19 H 5.454222 3.534593 2.511938 4.444675 5.847864 20 H 6.339626 5.448711 4.243546 4.617413 5.923295 21 S 3.278556 4.700486 5.667096 5.187771 3.722272 22 S 3.566357 5.734004 6.414943 5.105451 2.943479 23 S 5.193452 6.941692 6.867530 5.031068 3.610588 24 S 5.208526 6.395013 5.580371 3.373038 3.005375 25 S 5.255994 5.629360 4.575375 3.202330 3.807581 26 Sc 3.184075 3.169529 3.173294 3.188634 3.203663 16 17 18 19 20 16 H 0.000000 17 H 2.699627 0.000000 18 H 4.371273 2.702654 0.000000 19 H 4.371971 4.372897 2.703923 0.000000 20 H 2.700356 4.370460 4.373670 2.704091 0.000000 21 S 3.431787 2.907180 4.481607 5.549871 5.075354 22 S 5.005221 4.957855 6.213952 6.934796 6.314896 23 S 4.885655 5.871235 7.223119 7.268323 5.958494 24 S 4.944710 6.233831 6.917146 6.268317 5.000996 25 S 3.331408 5.001207 5.566878 4.575459 2.957236 26 Sc 3.178166 3.196611 3.180080 3.175478 3.188189 21 22 23 24 25 21 S 0.000000 22 S 2.053214 0.000000 23 S 3.285731 2.051971 0.000000 24 S 4.119506 3.336140 2.052411 0.000000 25 S 3.843758 4.135801 3.285095 2.052729 0.000000 26 Sc 2.632500 3.761626 4.289016 3.738406 2.628275 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729960 2.240452 -1.289176 2 6 0 -2.059754 2.199033 -0.794584 3 6 0 -2.001383 2.277269 0.628569 4 6 0 -0.635590 2.370587 1.004703 5 6 0 0.149830 2.341418 -0.177539 6 6 0 -1.731383 -2.359332 0.177310 7 6 0 -2.278368 -1.863224 -1.035803 8 6 0 -3.222152 -0.850368 -0.713449 9 6 0 -3.264023 -0.725473 0.703144 10 6 0 -2.345345 -1.660797 1.252285 11 1 0 -0.427855 2.166325 -2.333603 12 1 0 -2.965530 2.107273 -1.392868 13 1 0 -2.854241 2.258609 1.306146 14 1 0 -0.248752 2.408915 2.022763 15 1 0 1.235517 2.367054 -0.222402 16 1 0 -0.940995 -3.104079 0.266121 17 1 0 -2.000979 -2.184453 -2.040111 18 1 0 -3.806500 -0.269531 -1.425696 19 1 0 -3.885805 -0.031399 1.266553 20 1 0 -2.126774 -1.799427 2.311539 21 16 0 0.606622 -0.910226 -1.871413 22 16 0 2.392278 0.084394 -1.676857 23 16 0 3.256164 -0.612836 0.048878 24 16 0 2.361602 0.305146 1.651831 25 16 0 0.588999 -0.681361 1.965485 26 21 0 -0.979046 0.061974 -0.008474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4599114 0.2689418 0.2629993 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2148.0624181492 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30650 LenP2D= 69150. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.99D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 0.000008 -0.000036 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16666347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 851 141. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1393 698. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69153009 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30650 LenP2D= 69150. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316220 -0.000219961 -0.000073329 2 6 -0.000251892 -0.000211495 -0.000011799 3 6 -0.000231156 -0.000128503 0.000058032 4 6 -0.000165591 -0.000153616 -0.000003498 5 6 -0.000063334 -0.000130644 -0.000048764 6 6 -0.000019669 0.000192849 -0.000060382 7 6 -0.000019085 0.000218123 -0.000126700 8 6 -0.000061997 0.000350338 -0.000082980 9 6 -0.000029059 0.000278739 0.000000146 10 6 0.000036276 0.000193727 -0.000011027 11 1 0.000004948 0.000029599 -0.000036634 12 1 -0.000004375 0.000044225 -0.000017343 13 1 0.000002788 0.000052367 -0.000016848 14 1 0.000020326 0.000059564 -0.000008396 15 1 0.000041644 0.000061339 -0.000026129 16 1 -0.000041482 -0.000050236 0.000030800 17 1 -0.000078948 -0.000065303 0.000016302 18 1 -0.000018640 -0.000027874 -0.000014574 19 1 -0.000034474 -0.000004831 0.000027544 20 1 -0.000084985 -0.000042472 0.000023928 21 16 -0.000097764 -0.000259989 -0.000060780 22 16 0.000056159 0.000174902 0.000176092 23 16 0.000062567 -0.000071711 0.000031042 24 16 0.000052004 0.000144379 -0.000266137 25 16 -0.000237167 -0.000229109 0.000279200 26 21 0.001479126 -0.000204407 0.000222235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479126 RMS 0.000212686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259437 RMS 0.000063786 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.52D-05 DEPred=-1.06D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.1063D+00 7.8125D-02 Trust test= 1.44D+00 RLast= 2.60D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00634 0.01111 0.01567 0.01735 0.01824 Eigenvalues --- 0.02439 0.02446 0.02458 0.02476 0.02515 Eigenvalues --- 0.02610 0.02653 0.02666 0.02717 0.02748 Eigenvalues --- 0.02754 0.03016 0.03222 0.03286 0.03326 Eigenvalues --- 0.03330 0.03362 0.03399 0.03420 0.03782 Eigenvalues --- 0.04017 0.04602 0.05092 0.05135 0.06060 Eigenvalues --- 0.06844 0.07297 0.07424 0.07560 0.07609 Eigenvalues --- 0.07710 0.07793 0.08161 0.08511 0.09434 Eigenvalues --- 0.10980 0.14688 0.16007 0.18007 0.18294 Eigenvalues --- 0.18762 0.18789 0.25224 0.26607 0.28776 Eigenvalues --- 0.29028 0.29336 0.29387 0.30737 0.30929 Eigenvalues --- 0.31087 0.31716 0.32741 0.33788 0.34857 Eigenvalues --- 0.34928 0.34945 0.34987 0.35019 0.35040 Eigenvalues --- 0.35089 0.35099 0.35148 0.35156 0.35169 Eigenvalues --- 0.35506 0.37792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.47690709D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22492 -0.96933 -0.29812 0.01103 0.03150 Iteration 1 RMS(Cart)= 0.00237640 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68227 0.00004 -0.00046 0.00014 -0.00032 2.68195 R2 2.68578 0.00013 0.00062 -0.00020 0.00043 2.68621 R3 2.05936 0.00001 -0.00020 0.00012 -0.00008 2.05928 R4 4.79857 -0.00012 0.00210 -0.00140 0.00071 4.79927 R5 2.69569 0.00006 0.00064 -0.00037 0.00027 2.69596 R6 2.05867 0.00000 -0.00024 0.00010 -0.00013 2.05853 R7 4.76305 -0.00005 0.00266 -0.00078 0.00189 4.76494 R8 2.68286 0.00008 -0.00061 0.00025 -0.00035 2.68251 R9 2.05870 0.00000 -0.00020 0.00009 -0.00011 2.05859 R10 4.76516 -0.00005 0.00245 -0.00049 0.00195 4.76711 R11 2.68277 0.00011 0.00031 -0.00017 0.00012 2.68289 R12 2.05933 0.00002 -0.00017 0.00011 -0.00006 2.05927 R13 4.80830 -0.00013 0.00273 -0.00179 0.00094 4.80924 R14 2.05397 0.00004 -0.00003 -0.00002 -0.00005 2.05393 R15 4.81744 -0.00014 0.00276 -0.00201 0.00075 4.81818 R16 2.68378 0.00009 0.00040 -0.00019 0.00021 2.68400 R17 2.68612 0.00009 0.00050 -0.00031 0.00019 2.68631 R18 2.05906 0.00002 -0.00022 0.00013 -0.00008 2.05898 R19 4.80424 -0.00013 0.00190 -0.00162 0.00028 4.80451 R20 2.68615 0.00009 -0.00013 0.00006 -0.00007 2.68608 R21 2.06038 0.00001 -0.00011 0.00005 -0.00006 2.06032 R22 4.79932 -0.00011 0.00065 -0.00061 0.00004 4.79936 R23 2.68852 0.00008 -0.00034 0.00015 -0.00019 2.68833 R24 2.05809 0.00001 -0.00025 0.00011 -0.00014 2.05796 R25 4.76604 -0.00009 0.00154 -0.00120 0.00034 4.76638 R26 2.68604 0.00008 -0.00003 -0.00002 -0.00004 2.68601 R27 2.05779 0.00002 -0.00026 0.00014 -0.00013 2.05766 R28 4.76106 -0.00007 0.00190 -0.00071 0.00119 4.76225 R29 2.06059 -0.00000 -0.00011 0.00003 -0.00008 2.06051 R30 4.78971 -0.00010 0.00229 -0.00095 0.00134 4.79105 R31 3.88001 0.00014 0.00316 -0.00060 0.00256 3.88257 R32 4.97470 0.00007 0.00193 -0.00156 0.00037 4.97508 R33 3.87766 -0.00010 0.00148 -0.00094 0.00054 3.87821 R34 3.87849 -0.00009 0.00145 -0.00095 0.00051 3.87900 R35 3.87910 0.00017 0.00335 -0.00061 0.00275 3.88184 R36 4.96672 0.00006 0.00104 -0.00159 -0.00055 4.96617 A1 1.88544 0.00002 -0.00018 0.00011 -0.00007 1.88537 A2 2.20395 -0.00002 -0.00068 0.00027 -0.00040 2.20355 A3 2.19301 -0.00000 0.00093 -0.00038 0.00054 2.19356 A4 2.04004 0.00004 0.00072 0.00021 0.00093 2.04096 A5 1.88357 0.00001 0.00011 -0.00003 0.00008 1.88365 A6 2.20192 -0.00001 0.00016 -0.00003 0.00012 2.20204 A7 2.19758 0.00000 -0.00029 0.00008 -0.00021 2.19737 A8 2.04470 0.00006 -0.00087 0.00062 -0.00025 2.04445 A9 1.88314 0.00000 0.00006 -0.00004 0.00002 1.88315 A10 2.19880 -0.00003 -0.00005 0.00003 -0.00002 2.19878 A11 2.20120 0.00003 -0.00002 0.00001 -0.00000 2.20120 A12 2.04820 0.00006 -0.00129 0.00069 -0.00060 2.04760 A13 1.88626 0.00001 0.00001 0.00006 0.00006 1.88632 A14 2.20349 -0.00004 -0.00088 0.00037 -0.00052 2.20297 A15 2.19237 0.00003 0.00091 -0.00040 0.00051 2.19287 A16 2.03961 0.00004 0.00041 0.00016 0.00057 2.04018 A17 1.88634 -0.00004 -0.00000 -0.00009 -0.00008 1.88626 A18 2.19903 0.00004 0.00007 0.00006 0.00015 2.19918 A19 2.19754 0.00001 -0.00006 0.00003 -0.00003 2.19751 A20 2.05573 0.00004 0.00091 0.00016 0.00107 2.05679 A21 1.88385 -0.00001 -0.00024 0.00009 -0.00016 1.88369 A22 2.19909 0.00002 0.00008 0.00002 0.00010 2.19919 A23 2.19885 -0.00001 0.00027 -0.00007 0.00019 2.19903 A24 2.02892 0.00005 0.00166 0.00004 0.00170 2.03062 A25 1.88696 0.00001 0.00001 0.00001 0.00002 1.88698 A26 2.19680 0.00001 0.00100 -0.00032 0.00068 2.19747 A27 2.19907 -0.00002 -0.00097 0.00030 -0.00066 2.19841 A28 2.05531 0.00005 0.00089 0.00037 0.00125 2.05656 A29 1.88378 -0.00001 0.00016 -0.00010 0.00006 1.88384 A30 2.19932 -0.00000 -0.00043 0.00004 -0.00039 2.19893 A31 2.20007 0.00001 0.00026 0.00006 0.00033 2.20041 A32 2.05677 0.00005 -0.00107 0.00046 -0.00061 2.05617 A33 1.88377 0.00001 0.00013 -0.00007 0.00006 1.88383 A34 2.19929 -0.00003 -0.00006 0.00013 0.00007 2.19936 A35 2.20010 0.00002 -0.00007 -0.00006 -0.00013 2.19997 A36 2.05419 0.00006 -0.00089 0.00059 -0.00030 2.05389 A37 1.88638 0.00001 -0.00005 0.00006 0.00002 1.88640 A38 2.19640 0.00004 0.00108 -0.00035 0.00073 2.19713 A39 2.20001 -0.00005 -0.00100 0.00029 -0.00070 2.19931 A40 2.05055 0.00006 0.00130 0.00041 0.00170 2.05226 A41 1.85240 -0.00017 -0.00146 -0.00057 -0.00203 1.85037 A42 1.85588 0.00013 -0.00037 0.00027 -0.00010 1.85578 A43 1.89797 -0.00026 0.00668 -0.00414 0.00255 1.90052 A44 1.85539 0.00015 -0.00032 0.00012 -0.00019 1.85519 A45 1.83849 -0.00022 -0.00185 -0.00117 -0.00302 1.83547 A46 0.94406 0.00004 -0.00040 0.00015 -0.00026 0.94380 A47 0.93874 0.00006 -0.00033 0.00023 -0.00010 0.93864 A48 2.65294 -0.00008 -0.00200 -0.00045 -0.00246 2.65047 A49 2.09036 -0.00012 -0.00217 -0.00056 -0.00274 2.08762 A50 1.83031 -0.00015 -0.00278 -0.00076 -0.00355 1.82676 A51 2.09388 -0.00012 -0.00279 -0.00054 -0.00333 2.09055 A52 2.66133 -0.00009 -0.00295 -0.00041 -0.00337 2.65796 A53 1.47146 0.00002 0.00082 0.00030 0.00112 1.47258 A54 2.16869 0.00011 0.00339 0.00034 0.00372 2.17242 A55 0.94318 0.00005 -0.00054 0.00024 -0.00031 0.94287 A56 0.94105 0.00006 -0.00060 0.00033 -0.00028 0.94076 A57 2.35101 -0.00011 -0.00298 -0.00057 -0.00356 2.34745 A58 1.87256 -0.00013 -0.00266 -0.00062 -0.00329 1.86927 A59 1.40827 -0.00017 -0.00267 -0.00084 -0.00352 1.40475 A60 1.53502 -0.00014 -0.00240 -0.00069 -0.00309 1.53192 A61 2.09475 -0.00011 -0.00250 -0.00055 -0.00305 2.09170 A62 1.92909 0.00004 0.00009 0.00061 0.00069 1.92978 A63 2.38889 0.00006 -0.00051 0.00027 -0.00027 2.38862 A64 0.94067 0.00006 -0.00060 0.00030 -0.00030 0.94037 A65 2.34378 -0.00008 -0.00210 -0.00032 -0.00242 2.34136 A66 2.16607 -0.00011 -0.00255 -0.00048 -0.00304 2.16303 A67 1.59863 -0.00014 -0.00239 -0.00061 -0.00300 1.59563 A68 1.40557 -0.00014 -0.00193 -0.00055 -0.00248 1.40309 A69 1.82649 -0.00010 -0.00152 -0.00033 -0.00185 1.82464 A70 2.41499 0.00006 0.00046 0.00043 0.00088 2.41586 A71 1.87613 0.00001 -0.00200 0.00016 -0.00185 1.87428 A72 2.63620 -0.00002 0.00023 0.00004 0.00026 2.63646 A73 2.73359 -0.00008 -0.00295 -0.00027 -0.00323 2.73036 A74 2.16466 -0.00011 -0.00276 -0.00039 -0.00315 2.16151 A75 1.86871 -0.00011 -0.00169 -0.00031 -0.00200 1.86672 A76 2.08449 -0.00007 -0.00023 -0.00008 -0.00031 2.08418 A77 2.13597 0.00005 0.00140 -0.00004 0.00136 2.13733 A78 1.44750 0.00002 0.00037 0.00005 0.00042 1.44792 A79 2.64149 -0.00007 -0.00183 -0.00040 -0.00224 2.63924 A80 2.34445 -0.00011 -0.00323 -0.00055 -0.00379 2.34067 A81 2.34593 -0.00008 -0.00257 -0.00025 -0.00284 2.34309 A82 2.64550 -0.00002 -0.00019 0.00014 -0.00005 2.64545 A83 1.58735 0.00001 0.00153 -0.00013 0.00141 1.58876 A84 1.60931 0.00006 0.00313 0.00016 0.00329 1.61260 A85 0.94308 0.00006 -0.00031 0.00028 -0.00003 0.94305 A86 0.94381 0.00005 -0.00033 0.00021 -0.00012 0.94369 A87 1.44873 -0.00001 0.00023 -0.00005 0.00019 1.44891 A88 1.42256 -0.00001 0.00047 0.00016 0.00064 1.42319 A89 0.94386 0.00005 -0.00030 0.00014 -0.00016 0.94370 A90 0.93996 0.00005 -0.00022 0.00010 -0.00013 0.93983 A91 1.30980 -0.00000 -0.00016 0.00031 0.00015 1.30994 A92 1.97647 0.00003 0.00097 0.00026 0.00123 1.97770 A93 0.94435 0.00005 -0.00043 0.00023 -0.00020 0.94415 A94 1.77656 0.00003 -0.00040 0.00049 0.00010 1.77666 A95 2.26301 0.00002 -0.00197 0.00040 -0.00159 2.26142 A96 2.25331 0.00005 -0.00045 0.00044 -0.00001 2.25330 A97 1.81373 -0.00003 -0.00334 0.00018 -0.00316 1.81057 A98 2.01052 0.00002 0.00017 -0.00001 0.00016 2.01067 A99 1.32409 -0.00004 -0.00202 0.00016 -0.00186 1.32223 A100 1.63853 0.00003 0.00545 -0.00060 0.00484 1.64338 A101 3.29205 -0.00005 -0.00359 -0.00024 -0.00384 3.28821 A102 3.07665 -0.00001 0.00042 -0.00025 0.00017 3.07682 D1 0.00187 -0.00000 -0.00068 0.00032 -0.00036 0.00151 D2 -3.12375 -0.00002 0.00044 -0.00024 0.00021 -3.12354 D3 3.10271 0.00003 0.00115 0.00032 0.00147 3.10418 D4 -0.02291 0.00001 0.00227 -0.00023 0.00204 -0.02087 D5 -0.00600 0.00001 0.00062 -0.00012 0.00049 -0.00551 D6 3.11150 0.00003 0.00170 0.00025 0.00195 3.11345 D7 -3.10717 -0.00002 -0.00114 -0.00015 -0.00130 -3.10846 D8 0.01033 0.00001 -0.00006 0.00023 0.00017 0.01050 D9 -2.79522 0.00002 0.00066 -0.00025 0.00040 -2.79482 D10 2.78006 0.00002 0.00103 -0.00040 0.00062 2.78067 D11 -0.73003 -0.00010 -0.00495 -0.00076 -0.00568 -0.73571 D12 -0.83098 -0.00004 -0.00155 -0.00051 -0.00205 -0.83303 D13 -1.38177 -0.00003 -0.00044 -0.00039 -0.00083 -1.38260 D14 -1.93464 -0.00001 0.00057 -0.00030 0.00027 -1.93436 D15 -2.01982 0.00005 0.00249 0.00024 0.00272 -2.01710 D16 0.37610 0.00001 -0.00050 0.00023 -0.00027 0.37583 D17 1.96131 0.00006 0.00635 -0.00032 0.00605 1.96736 D18 0.00296 -0.00000 0.00048 -0.00039 0.00009 0.00306 D19 -3.12897 -0.00002 0.00154 -0.00050 0.00103 -3.12794 D20 3.12863 0.00002 -0.00063 0.00016 -0.00047 3.12817 D21 -0.00330 0.00000 0.00042 0.00005 0.00047 -0.00283 D22 -2.78662 0.00001 0.00048 -0.00013 0.00034 -2.78628 D23 2.79296 -0.00002 0.00050 -0.00022 0.00028 2.79324 D24 -0.28369 -0.00001 0.00009 0.00002 0.00011 -0.28358 D25 0.07798 -0.00001 -0.00014 -0.00001 -0.00015 0.07783 D26 -0.25528 -0.00001 0.00022 0.00011 0.00033 -0.25495 D27 -0.81645 -0.00004 0.00043 -0.00006 0.00037 -0.81608 D28 -0.92999 -0.00000 0.00143 0.00018 0.00161 -0.92838 D29 1.47588 -0.00004 -0.00116 0.00027 -0.00089 1.47500 D30 -2.70654 0.00014 0.00826 0.00036 0.00861 -2.69793 D31 -0.00667 0.00001 -0.00010 0.00031 0.00021 -0.00646 D32 -3.10050 -0.00002 -0.00095 -0.00007 -0.00101 -3.10152 D33 3.12524 0.00002 -0.00116 0.00043 -0.00073 3.12451 D34 0.03141 -0.00001 -0.00200 0.00005 -0.00196 0.02946 D35 2.78712 -0.00005 -0.00024 0.00007 -0.00017 2.78695 D36 -2.79105 -0.00002 -0.00017 0.00016 -0.00001 -2.79106 D37 0.26091 0.00004 0.00310 0.00065 0.00374 0.26465 D38 0.96369 0.00002 0.00141 0.00047 0.00188 0.96557 D39 0.91501 0.00004 0.00136 0.00060 0.00196 0.91697 D40 0.37423 0.00000 0.00142 0.00040 0.00182 0.37605 D41 -0.01363 0.00001 0.00229 0.00049 0.00279 -0.01084 D42 2.83164 -0.00006 -0.00194 0.00082 -0.00113 2.83052 D43 -1.40114 0.00008 0.00529 0.00038 0.00566 -1.39548 D44 0.00785 -0.00001 -0.00032 -0.00012 -0.00043 0.00741 D45 -3.10968 -0.00004 -0.00140 -0.00050 -0.00190 -3.11158 D46 3.10206 0.00002 0.00046 0.00029 0.00075 3.10281 D47 -0.01546 -0.00001 -0.00062 -0.00009 -0.00072 -0.01618 D48 -2.77960 -0.00006 -0.00106 0.00041 -0.00066 -2.78025 D49 2.79465 -0.00006 -0.00081 0.00033 -0.00048 2.79417 D50 0.71878 0.00009 0.00625 0.00110 0.00736 0.72614 D51 2.07638 0.00003 0.00254 0.00108 0.00361 2.07999 D52 2.04367 0.00002 0.00099 0.00102 0.00202 2.04569 D53 1.49620 0.00002 0.00128 0.00087 0.00215 1.49835 D54 0.91877 0.00002 0.00247 0.00090 0.00337 0.92215 D55 -1.86478 -0.00002 -0.00198 0.00133 -0.00066 -1.86544 D56 -0.29181 0.00003 0.00457 0.00065 0.00522 -0.28660 D57 -2.78471 -0.00001 -0.00007 -0.00007 -0.00015 -2.78486 D58 2.78308 -0.00001 -0.00018 0.00010 -0.00008 2.78300 D59 -1.81641 -0.00010 -0.00579 -0.00018 -0.00595 -1.82235 D60 -2.65577 -0.00002 -0.00093 0.00030 -0.00063 -2.65640 D61 2.81579 0.00003 0.00193 0.00042 0.00234 2.81813 D62 1.97355 0.00009 0.00655 0.00066 0.00722 1.98077 D63 -0.77837 0.00000 -0.00098 0.00069 -0.00029 -0.77866 D64 0.86086 0.00004 0.00460 0.00009 0.00469 0.86555 D65 0.00843 0.00002 -0.00053 0.00085 0.00032 0.00875 D66 3.12233 0.00005 0.00156 0.00052 0.00208 3.12441 D67 -3.07891 -0.00003 -0.00246 0.00026 -0.00221 -3.08112 D68 0.03499 -0.00000 -0.00038 -0.00007 -0.00045 0.03454 D69 -0.00799 -0.00001 0.00024 -0.00054 -0.00030 -0.00829 D70 -3.12102 -0.00005 -0.00129 -0.00074 -0.00202 -3.12304 D71 3.07936 0.00004 0.00216 0.00006 0.00222 3.08158 D72 -0.03367 -0.00000 0.00064 -0.00014 0.00050 -0.03317 D73 1.97562 0.00012 0.00520 0.00052 0.00569 1.98131 D74 2.82033 0.00001 0.00015 0.00010 0.00026 2.82059 D75 -2.64723 -0.00004 -0.00225 -0.00027 -0.00251 -2.64975 D76 -1.80982 -0.00011 -0.00653 -0.00036 -0.00690 -1.81672 D77 2.78569 0.00001 -0.00001 0.00001 0.00001 2.78571 D78 -2.78541 0.00002 -0.00019 0.00007 -0.00012 -2.78552 D79 0.86442 -0.00000 0.00059 -0.00056 0.00003 0.86445 D80 -0.79376 -0.00004 -0.00487 0.00007 -0.00480 -0.79855 D81 -0.00565 -0.00002 0.00062 -0.00084 -0.00022 -0.00587 D82 3.13148 0.00001 -0.00074 0.00006 -0.00068 3.13080 D83 -3.11950 -0.00005 -0.00151 -0.00050 -0.00201 -3.12151 D84 0.01763 -0.00002 -0.00287 0.00040 -0.00247 0.01516 D85 0.91560 0.00005 0.00129 0.00070 0.00198 0.91758 D86 1.49162 0.00003 -0.00003 0.00072 0.00069 1.49230 D87 2.04337 0.00001 -0.00106 0.00047 -0.00059 2.04278 D88 2.08344 -0.00004 -0.00343 0.00012 -0.00329 2.08015 D89 0.71987 0.00008 0.00504 0.00075 0.00576 0.72563 D90 2.78720 -0.00002 -0.00117 0.00039 -0.00078 2.78642 D91 -2.78566 -0.00001 -0.00136 0.00045 -0.00091 -2.78656 D92 -0.38074 -0.00003 -0.00057 -0.00012 -0.00069 -0.38143 D93 -1.91305 -0.00006 -0.00635 0.00050 -0.00586 -1.91891 D94 0.00070 0.00001 -0.00047 0.00051 0.00003 0.00074 D95 3.13631 0.00003 -0.00130 0.00083 -0.00048 3.13583 D96 -3.13642 -0.00002 0.00089 -0.00039 0.00050 -3.13593 D97 -0.00082 0.00000 0.00006 -0.00007 -0.00002 -0.00084 D98 -0.00540 0.00001 0.00109 -0.00001 0.00107 -0.00433 D99 0.37905 0.00002 0.00057 0.00013 0.00069 0.37974 D100 0.92231 0.00003 0.00038 0.00008 0.00045 0.92276 D101 0.97306 -0.00000 -0.00071 -0.00016 -0.00087 0.97219 D102 0.27354 0.00001 0.00127 -0.00021 0.00105 0.27459 D103 -2.78749 0.00001 0.00037 0.00005 0.00042 -2.78708 D104 2.78960 0.00000 0.00035 0.00007 0.00043 2.79002 D105 -1.52678 0.00001 0.00087 -0.00030 0.00057 -1.52621 D106 2.91963 -0.00007 -0.00537 -0.00011 -0.00546 2.91417 D107 0.00450 0.00000 0.00015 0.00002 0.00017 0.00467 D108 3.11745 0.00004 0.00171 0.00020 0.00192 3.11937 D109 -3.13110 -0.00002 0.00098 -0.00030 0.00068 -3.13042 D110 -0.01814 0.00002 0.00255 -0.00012 0.00243 -0.01571 D111 -0.92431 -0.00003 -0.00116 -0.00053 -0.00170 -0.92601 D112 -0.81444 -0.00004 -0.00125 -0.00047 -0.00173 -0.81617 D113 -0.25225 -0.00001 -0.00120 -0.00040 -0.00161 -0.25386 D114 0.08037 -0.00002 -0.00236 -0.00041 -0.00278 0.07759 D115 -0.27905 -0.00004 -0.00292 -0.00067 -0.00359 -0.28264 D116 2.78922 0.00002 0.00005 -0.00020 -0.00015 2.78907 D117 -2.78931 0.00003 0.00013 -0.00018 -0.00004 -2.78935 D118 -2.82211 0.00002 0.00089 -0.00082 0.00007 -2.82203 D119 1.59469 -0.00002 -0.00334 -0.00038 -0.00371 1.59099 D120 -1.99850 -0.00005 -0.00166 -0.00117 -0.00282 -2.00132 D121 -1.92414 -0.00002 -0.00066 -0.00081 -0.00147 -1.92561 D122 -1.37236 -0.00002 -0.00080 -0.00080 -0.00160 -1.37397 D123 -0.82312 -0.00003 -0.00225 -0.00074 -0.00299 -0.82611 D124 -0.72312 -0.00008 -0.00630 -0.00110 -0.00742 -0.73054 D125 2.78523 0.00005 0.00129 -0.00042 0.00088 2.78610 D126 -2.78888 0.00006 0.00127 -0.00036 0.00092 -2.78796 D127 1.98529 0.00002 0.00215 -0.00114 0.00101 1.98629 D128 0.45584 0.00000 -0.00303 -0.00054 -0.00357 0.45227 D129 1.24593 0.00015 -0.00624 0.00221 -0.00402 1.24190 D130 1.10941 0.00006 0.00386 0.00058 0.00444 1.11385 D131 1.45299 0.00007 0.00421 0.00046 0.00467 1.45767 D132 1.07317 0.00006 0.00525 -0.00003 0.00523 1.07840 D133 0.41161 -0.00001 0.00472 -0.00013 0.00460 0.41621 D134 0.55447 0.00001 0.00419 0.00033 0.00452 0.55899 D135 -2.46873 -0.00004 0.00108 -0.00005 0.00102 -2.46771 D136 -3.02889 -0.00008 0.00125 -0.00023 0.00102 -3.02787 D137 2.92528 -0.00009 0.00119 -0.00017 0.00102 2.92630 D138 -3.00140 -0.00006 0.00061 0.00031 0.00092 -3.00048 D139 -2.38594 -0.00003 0.00054 0.00029 0.00083 -2.38511 D140 -1.05606 -0.00005 0.00085 0.00019 0.00103 -1.05503 D141 -1.37278 -0.00005 0.00111 -0.00203 -0.00091 -1.37370 D142 1.39162 0.00010 -0.00055 0.00285 0.00230 1.39392 D143 -1.26992 -0.00018 0.00547 -0.00328 0.00218 -1.26774 D144 -0.43467 -0.00001 -0.00539 0.00016 -0.00526 -0.43993 D145 -1.13562 -0.00012 -0.00781 -0.00032 -0.00813 -1.14375 D146 -1.44761 -0.00006 -0.00352 -0.00010 -0.00360 -1.45122 D147 -1.07033 -0.00001 -0.00150 0.00009 -0.00141 -1.07174 D148 -0.52801 0.00002 -0.00262 0.00026 -0.00238 -0.53039 D149 2.49887 0.00003 -0.00125 0.00017 -0.00106 2.49781 D150 2.37769 0.00005 0.00144 0.00018 0.00165 2.37934 D151 2.96091 0.00011 0.00301 0.00038 0.00339 2.96429 D152 -2.91869 0.00009 -0.00003 0.00041 0.00037 -2.91832 D153 3.06945 0.00006 -0.00173 0.00025 -0.00149 3.06796 D154 1.06200 0.00004 -0.00066 0.00012 -0.00053 1.06147 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010869 0.001800 NO RMS Displacement 0.002378 0.001200 NO Predicted change in Energy=-1.203881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681110 2.018712 -1.585034 2 6 0 -2.010749 2.039661 -1.089222 3 6 0 -1.953600 2.316184 0.309196 4 6 0 -0.588731 2.468520 0.668322 5 6 0 0.197618 2.279129 -0.498469 6 6 0 -1.664871 -2.335737 0.506007 7 6 0 -2.211449 -2.013575 -0.764721 8 6 0 -3.158127 -0.968368 -0.586548 9 6 0 -3.202542 -0.649010 0.799034 10 6 0 -2.282494 -1.496993 1.473376 11 1 0 -0.378624 1.802295 -2.609319 12 1 0 -2.915713 1.859971 -1.668350 13 1 0 -2.806641 2.386851 0.983015 14 1 0 -0.203298 2.651592 1.671025 15 1 0 1.283100 2.305890 -0.546888 16 1 0 -0.874158 -3.060325 0.698090 17 1 0 -1.933491 -2.470524 -1.714794 18 1 0 -3.742247 -0.493039 -1.373211 19 1 0 -3.826508 0.114877 1.260315 20 1 0 -2.067047 -1.487831 2.542213 21 16 0 0.672679 -1.177896 -1.721716 22 16 0 2.455860 -0.159182 -1.660547 23 16 0 3.312815 -0.604302 0.150326 24 16 0 2.411837 0.526038 1.607742 25 16 0 0.640950 -0.414377 2.054111 26 21 0 -0.917941 0.038544 -0.012535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419227 0.000000 3 C 2.301267 1.426641 0.000000 4 C 2.299668 2.301090 1.419522 0.000000 5 C 1.421479 2.298525 2.298137 1.419724 0.000000 6 C 4.929651 4.669956 4.665026 4.925983 5.076891 7 C 4.390238 4.071155 4.468400 4.977550 4.929686 8 C 4.006898 3.258434 3.611305 4.470871 4.670655 9 C 4.377001 3.494973 3.254562 4.070391 4.671039 10 C 4.927320 4.375921 4.000476 4.386598 4.929324 11 H 1.089722 2.242960 3.355945 3.351258 2.239445 12 H 2.241783 1.089330 2.245993 3.353389 3.352185 13 H 3.353846 2.246809 1.089359 2.241612 3.351413 14 H 3.351232 3.355637 2.242907 1.089719 2.237446 15 H 2.240165 3.348797 3.348016 2.237618 1.086891 16 H 5.571941 5.522334 5.497570 5.536287 5.575861 17 H 4.662460 4.554018 5.197068 5.646394 5.346052 18 H 3.965390 3.081121 3.731151 4.783654 4.896185 19 H 4.649099 3.538658 3.042723 4.046392 4.896008 20 H 5.590244 5.062973 4.412456 4.620562 5.344571 21 S 3.474151 4.237157 4.819807 4.538698 3.697707 22 S 3.819621 5.011179 5.426847 4.647363 3.520717 23 S 5.083612 6.071849 6.024085 4.993257 4.294131 24 S 4.689159 5.396660 4.893657 3.695829 3.523098 25 S 4.572870 4.788983 4.151191 3.426897 3.737270 26 Sc 2.539666 2.521498 2.522646 2.544942 2.549672 6 7 8 9 10 6 C 0.000000 7 C 1.420311 0.000000 8 C 2.300693 1.421410 0.000000 9 C 2.301162 2.299921 1.422603 0.000000 10 C 1.421532 2.298039 2.299884 1.421373 0.000000 11 H 5.336946 4.617646 4.415180 5.059672 5.583765 12 H 4.888394 4.039417 3.037854 3.530615 4.641187 13 H 4.882009 4.772064 3.720828 3.067090 3.949612 14 H 5.326060 5.632878 5.189581 4.544206 4.644662 15 H 5.598555 5.560315 5.517865 5.537502 5.590783 16 H 1.089564 2.241393 3.353072 3.353506 2.242428 17 H 2.241044 1.090275 2.242576 3.353765 3.351715 18 H 3.352981 2.241793 1.089023 2.243715 3.352888 19 H 3.353679 3.352536 2.243001 1.088869 2.242208 20 H 2.242058 3.351578 3.354019 2.243133 1.090373 21 S 3.430377 3.151569 4.000948 4.653089 4.363884 22 S 5.139238 5.101475 5.772790 6.189264 5.836370 23 S 5.282209 5.774153 6.522930 6.547725 5.818492 24 S 5.101286 5.783855 6.170304 5.792754 5.113458 25 S 3.377138 4.317340 4.659718 4.050025 3.171094 26 Sc 2.542440 2.539712 2.522260 2.520075 2.535313 11 12 13 14 15 11 H 0.000000 12 H 2.706579 0.000000 13 H 4.375138 2.705409 0.000000 14 H 4.367309 4.374390 2.705705 0.000000 15 H 2.696027 4.368816 4.367280 2.692216 0.000000 16 H 5.901659 5.829004 5.786830 5.832894 5.916079 17 H 4.634088 4.440732 5.624469 6.379138 5.875763 18 H 4.255641 2.511358 3.836786 5.628519 5.811276 19 H 5.450629 3.528736 2.505772 4.441988 5.845906 20 H 6.341450 5.445811 4.241611 4.622483 5.929447 21 S 3.282471 4.701919 5.668215 5.190665 3.726875 22 S 3.575173 5.738540 6.415966 5.105972 2.948251 23 S 5.199430 6.940806 6.862078 5.027566 3.615946 24 S 5.215277 6.394916 5.575430 3.370596 3.014026 25 S 5.263151 5.628431 4.569465 3.203073 3.818037 26 Sc 3.185117 3.170238 3.173776 3.189531 3.204836 16 17 18 19 20 16 H 0.000000 17 H 2.700381 0.000000 18 H 4.371175 2.701615 0.000000 19 H 4.371998 4.372537 2.704093 0.000000 20 H 2.701205 4.370999 4.373380 2.703265 0.000000 21 S 3.433905 2.909133 4.481301 5.550356 5.077720 22 S 5.006877 4.961012 6.213739 6.933591 6.315472 23 S 4.884960 5.872408 7.218549 7.260800 5.953541 24 S 4.948457 6.237026 6.913563 6.261526 4.998930 25 S 3.336973 5.006010 5.564633 4.568195 2.953607 26 Sc 3.179606 3.197569 3.179736 3.175804 3.190142 21 22 23 24 25 21 S 0.000000 22 S 2.054569 0.000000 23 S 3.286924 2.052259 0.000000 24 S 4.124724 3.339638 2.052679 0.000000 25 S 3.852381 4.142187 3.286233 2.054183 0.000000 26 Sc 2.632698 3.759997 4.282414 3.735020 2.627986 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735117 2.239326 -1.292346 2 6 0 -2.063515 2.195469 -0.794709 3 6 0 -2.002135 2.275050 0.628388 4 6 0 -0.635905 2.371747 1.001362 5 6 0 0.147052 2.343637 -0.182616 6 6 0 -1.729341 -2.360056 0.176894 7 6 0 -2.277738 -1.862922 -1.035294 8 6 0 -3.220311 -0.849566 -0.711146 9 6 0 -3.260373 -0.725462 0.705468 10 6 0 -2.341750 -1.661738 1.253026 11 1 0 -0.435782 2.166206 -2.337595 12 1 0 -2.970454 2.100760 -1.390638 13 1 0 -2.853350 2.254215 1.307875 14 1 0 -0.247495 2.412663 2.018687 15 1 0 1.232506 2.373422 -0.229886 16 1 0 -0.940740 -3.106790 0.264349 17 1 0 -2.003606 -2.184467 -2.040362 18 1 0 -3.804583 -0.267811 -1.422594 19 1 0 -3.880567 -0.031017 1.270039 20 1 0 -2.123782 -1.801689 2.312185 21 16 0 0.607079 -0.911645 -1.875113 22 16 0 2.393976 0.083069 -1.678146 23 16 0 3.253573 -0.611781 0.051028 24 16 0 2.359980 0.308194 1.653722 25 16 0 0.586836 -0.679460 1.970211 26 21 0 -0.975260 0.060837 -0.009214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4593525 0.2689365 0.2632046 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.7737005188 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30648 LenP2D= 69147. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.98D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000394 0.000039 -0.000257 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16722963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1390 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1544 1327. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69154489 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30648 LenP2D= 69147. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219261 -0.000116577 -0.000002707 2 6 -0.000282252 -0.000184686 0.000205184 3 6 -0.000281229 -0.000231913 -0.000140303 4 6 -0.000078076 -0.000106057 -0.000038694 5 6 -0.000105393 -0.000159474 -0.000078707 6 6 -0.000176097 0.000163114 -0.000060911 7 6 -0.000052252 0.000193386 -0.000057961 8 6 -0.000021942 0.000293646 -0.000127300 9 6 0.000032199 0.000260314 -0.000007416 10 6 -0.000034852 0.000156345 -0.000112355 11 1 0.000060029 -0.000010402 -0.000036035 12 1 -0.000011504 0.000066206 -0.000052713 13 1 -0.000014365 0.000090352 -0.000004542 14 1 0.000083164 0.000031298 -0.000005121 15 1 0.000101813 -0.000010869 -0.000020274 16 1 0.000018887 -0.000020339 0.000033584 17 1 0.000025467 -0.000064842 0.000023123 18 1 -0.000069516 -0.000035180 -0.000015583 19 1 -0.000069744 0.000000326 0.000045322 20 1 0.000010378 -0.000050967 0.000024730 21 16 0.000253333 -0.000024077 0.000110684 22 16 -0.000284448 0.000057387 0.000411014 23 16 0.000108308 -0.000071613 0.000026873 24 16 -0.000281110 -0.000067055 -0.000431927 25 16 0.000191917 -0.000024601 0.000027063 26 21 0.001096545 -0.000133723 0.000284974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096545 RMS 0.000188359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565492 RMS 0.000076238 Search for a local minimum. Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.48D-05 DEPred=-1.20D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 1.1063D+00 1.1628D-01 Trust test= 1.23D+00 RLast= 3.88D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00604 0.00947 0.01567 0.01733 0.01809 Eigenvalues --- 0.02423 0.02441 0.02447 0.02474 0.02516 Eigenvalues --- 0.02609 0.02657 0.02673 0.02717 0.02748 Eigenvalues --- 0.02766 0.02934 0.03064 0.03285 0.03329 Eigenvalues --- 0.03330 0.03363 0.03401 0.03419 0.03608 Eigenvalues --- 0.03823 0.04607 0.05107 0.05137 0.05853 Eigenvalues --- 0.06851 0.07301 0.07418 0.07481 0.07597 Eigenvalues --- 0.07710 0.07793 0.08095 0.08526 0.09457 Eigenvalues --- 0.11334 0.14698 0.15951 0.18016 0.18301 Eigenvalues --- 0.18746 0.18850 0.24132 0.26587 0.28965 Eigenvalues --- 0.29069 0.29367 0.29389 0.30753 0.30958 Eigenvalues --- 0.31496 0.31718 0.32748 0.33641 0.34912 Eigenvalues --- 0.34929 0.34947 0.35010 0.35021 0.35053 Eigenvalues --- 0.35110 0.35133 0.35149 0.35158 0.35172 Eigenvalues --- 0.35837 0.39015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.63551917D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93516 -0.48509 -0.71794 0.18027 0.11824 RFO-DIIS coefs: -0.03065 Iteration 1 RMS(Cart)= 0.00239659 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68195 0.00011 -0.00040 0.00028 -0.00013 2.68182 R2 2.68621 0.00006 0.00044 -0.00019 0.00026 2.68647 R3 2.05928 0.00004 -0.00001 0.00004 0.00003 2.05930 R4 4.79927 -0.00014 -0.00151 -0.00047 -0.00197 4.79731 R5 2.69596 -0.00008 0.00032 -0.00044 -0.00012 2.69584 R6 2.05853 0.00002 -0.00011 0.00003 -0.00008 2.05846 R7 4.76494 -0.00002 0.00055 0.00027 0.00083 4.76577 R8 2.68251 0.00016 -0.00036 0.00034 -0.00002 2.68249 R9 2.05859 0.00003 -0.00009 0.00005 -0.00004 2.05855 R10 4.76711 -0.00004 0.00044 -0.00005 0.00040 4.76751 R11 2.68289 0.00007 0.00015 -0.00007 0.00007 2.68296 R12 2.05927 0.00004 0.00004 0.00000 0.00004 2.05931 R13 4.80924 -0.00016 -0.00133 -0.00094 -0.00227 4.80697 R14 2.05393 0.00010 -0.00028 0.00035 0.00007 2.05400 R15 4.81818 -0.00019 -0.00166 -0.00139 -0.00305 4.81513 R16 2.68400 0.00002 0.00018 -0.00016 0.00003 2.68402 R17 2.68631 0.00002 0.00016 -0.00022 -0.00008 2.68622 R18 2.05898 0.00004 -0.00004 0.00006 0.00002 2.05900 R19 4.80451 -0.00013 -0.00170 -0.00032 -0.00201 4.80250 R20 2.68608 0.00008 -0.00003 0.00004 -0.00000 2.68608 R21 2.06032 0.00003 -0.00004 0.00005 0.00001 2.06034 R22 4.79936 -0.00011 -0.00210 -0.00015 -0.00224 4.79712 R23 2.68833 0.00007 -0.00005 0.00011 0.00005 2.68838 R24 2.05796 0.00003 -0.00009 0.00003 -0.00006 2.05790 R25 4.76638 -0.00004 -0.00074 -0.00010 -0.00084 4.76554 R26 2.68601 0.00006 -0.00008 0.00000 -0.00007 2.68594 R27 2.05766 0.00005 -0.00007 0.00006 -0.00001 2.05766 R28 4.76225 -0.00005 -0.00028 -0.00008 -0.00036 4.76189 R29 2.06051 0.00002 -0.00011 0.00008 -0.00003 2.06048 R30 4.79105 -0.00011 -0.00058 -0.00045 -0.00103 4.79002 R31 3.88257 -0.00021 0.00270 -0.00135 0.00135 3.88392 R32 4.97508 -0.00008 0.00074 -0.00053 0.00022 4.97530 R33 3.87821 -0.00026 0.00038 -0.00072 -0.00035 3.87785 R34 3.87900 -0.00025 0.00036 -0.00073 -0.00038 3.87862 R35 3.88184 -0.00019 0.00291 -0.00133 0.00158 3.88342 R36 4.96617 -0.00005 -0.00008 -0.00014 -0.00021 4.96597 A1 1.88537 0.00003 -0.00006 0.00009 0.00003 1.88540 A2 2.20355 -0.00000 -0.00038 0.00031 -0.00007 2.20348 A3 2.19356 -0.00003 0.00053 -0.00042 0.00011 2.19366 A4 2.04096 0.00002 0.00137 -0.00021 0.00116 2.04212 A5 1.88365 0.00001 0.00009 -0.00001 0.00008 1.88373 A6 2.20204 0.00000 0.00012 -0.00012 -0.00001 2.20202 A7 2.19737 -0.00001 -0.00020 0.00014 -0.00006 2.19731 A8 2.04445 0.00008 0.00062 0.00060 0.00123 2.04568 A9 1.88315 0.00000 0.00001 -0.00004 -0.00002 1.88313 A10 2.19878 -0.00004 0.00000 0.00005 0.00005 2.19883 A11 2.20120 0.00003 -0.00002 -0.00001 -0.00003 2.20117 A12 2.04760 0.00007 0.00024 0.00060 0.00084 2.04844 A13 1.88632 0.00001 0.00004 0.00005 0.00009 1.88641 A14 2.20297 -0.00002 -0.00046 0.00042 -0.00005 2.20292 A15 2.19287 0.00001 0.00049 -0.00047 0.00002 2.19290 A16 2.04018 0.00001 0.00108 -0.00020 0.00088 2.04106 A17 1.88626 -0.00005 -0.00008 -0.00009 -0.00018 1.88608 A18 2.19918 0.00004 0.00015 0.00003 0.00018 2.19936 A19 2.19751 0.00000 -0.00001 0.00006 0.00003 2.19754 A20 2.05679 -0.00000 0.00162 -0.00044 0.00118 2.05797 A21 1.88369 -0.00000 -0.00010 0.00008 -0.00002 1.88367 A22 2.19919 0.00001 0.00007 -0.00001 0.00006 2.19925 A23 2.19903 -0.00001 0.00017 -0.00010 0.00006 2.19909 A24 2.03062 0.00001 0.00208 -0.00055 0.00153 2.03215 A25 1.88698 0.00002 0.00002 -0.00000 0.00001 1.88700 A26 2.19747 -0.00000 0.00073 -0.00050 0.00022 2.19770 A27 2.19841 -0.00002 -0.00067 0.00049 -0.00018 2.19823 A28 2.05656 0.00002 0.00188 -0.00038 0.00150 2.05807 A29 1.88384 -0.00003 0.00001 -0.00005 -0.00004 1.88380 A30 2.19893 0.00002 -0.00044 0.00014 -0.00030 2.19863 A31 2.20041 0.00001 0.00043 -0.00008 0.00034 2.20075 A32 2.05617 0.00006 0.00021 0.00050 0.00071 2.05687 A33 1.88383 -0.00001 0.00007 -0.00007 -0.00000 1.88383 A34 2.19936 -0.00003 0.00013 0.00006 0.00018 2.19955 A35 2.19997 0.00004 -0.00020 0.00001 -0.00018 2.19979 A36 2.05389 0.00006 0.00048 0.00045 0.00093 2.05482 A37 1.88640 0.00002 0.00000 0.00004 0.00005 1.88644 A38 2.19713 0.00002 0.00077 -0.00053 0.00024 2.19738 A39 2.19931 -0.00004 -0.00071 0.00048 -0.00024 2.19908 A40 2.05226 0.00003 0.00237 -0.00031 0.00206 2.05432 A41 1.85037 -0.00020 -0.00329 0.00071 -0.00254 1.84783 A42 1.85578 0.00028 0.00009 0.00041 0.00051 1.85629 A43 1.90052 -0.00057 0.00074 -0.00185 -0.00113 1.89939 A44 1.85519 0.00027 0.00021 0.00021 0.00041 1.85561 A45 1.83547 -0.00024 -0.00421 0.00018 -0.00400 1.83147 A46 0.94380 0.00003 0.00013 0.00002 0.00015 0.94395 A47 0.93864 0.00004 0.00038 0.00007 0.00045 0.93908 A48 2.65047 -0.00006 -0.00260 -0.00040 -0.00302 2.64745 A49 2.08762 -0.00009 -0.00308 -0.00043 -0.00352 2.08409 A50 1.82676 -0.00012 -0.00373 -0.00054 -0.00428 1.82248 A51 2.09055 -0.00009 -0.00330 -0.00045 -0.00376 2.08679 A52 2.65796 -0.00007 -0.00313 -0.00039 -0.00353 2.65443 A53 1.47258 0.00002 0.00102 0.00047 0.00149 1.47407 A54 2.17242 0.00003 0.00363 0.00008 0.00371 2.17613 A55 0.94287 0.00004 0.00008 0.00004 0.00013 0.94299 A56 0.94076 0.00007 0.00011 0.00017 0.00028 0.94104 A57 2.34745 -0.00010 -0.00346 -0.00046 -0.00393 2.34351 A58 1.86927 -0.00010 -0.00343 -0.00036 -0.00381 1.86546 A59 1.40475 -0.00014 -0.00376 -0.00048 -0.00424 1.40051 A60 1.53192 -0.00013 -0.00325 -0.00049 -0.00374 1.52819 A61 2.09170 -0.00010 -0.00300 -0.00044 -0.00345 2.08825 A62 1.92978 0.00006 0.00099 0.00081 0.00180 1.93159 A63 2.38862 0.00003 -0.00000 0.00030 0.00028 2.38889 A64 0.94037 0.00007 0.00011 0.00022 0.00033 0.94070 A65 2.34136 -0.00008 -0.00234 -0.00026 -0.00260 2.33875 A66 2.16303 -0.00010 -0.00296 -0.00029 -0.00326 2.15977 A67 1.59563 -0.00013 -0.00313 -0.00032 -0.00345 1.59218 A68 1.40309 -0.00012 -0.00273 -0.00029 -0.00303 1.40006 A69 1.82464 -0.00008 -0.00200 -0.00019 -0.00219 1.82245 A70 2.41586 0.00004 0.00116 0.00046 0.00162 2.41749 A71 1.87428 0.00003 -0.00162 0.00047 -0.00116 1.87312 A72 2.63646 -0.00001 0.00017 0.00013 0.00029 2.63675 A73 2.73036 -0.00005 -0.00292 -0.00014 -0.00307 2.72729 A74 2.16151 -0.00008 -0.00305 -0.00016 -0.00322 2.15829 A75 1.86672 -0.00007 -0.00212 -0.00006 -0.00218 1.86454 A76 2.08418 -0.00004 -0.00056 0.00009 -0.00047 2.08371 A77 2.13733 0.00000 0.00116 -0.00016 0.00100 2.13833 A78 1.44792 -0.00000 0.00028 0.00024 0.00052 1.44845 A79 2.63924 -0.00006 -0.00239 -0.00039 -0.00280 2.63644 A80 2.34067 -0.00008 -0.00365 -0.00035 -0.00401 2.33665 A81 2.34309 -0.00005 -0.00267 -0.00008 -0.00276 2.34033 A82 2.64545 0.00000 -0.00005 0.00025 0.00018 2.64563 A83 1.58876 -0.00003 0.00102 -0.00016 0.00086 1.58962 A84 1.61260 -0.00000 0.00297 0.00003 0.00300 1.61560 A85 0.94305 0.00004 0.00030 0.00002 0.00031 0.94337 A86 0.94369 0.00004 0.00023 0.00002 0.00024 0.94394 A87 1.44891 0.00001 0.00010 -0.00004 0.00006 1.44897 A88 1.42319 0.00004 0.00058 0.00029 0.00087 1.42406 A89 0.94370 0.00004 0.00024 0.00003 0.00028 0.94398 A90 0.93983 0.00003 0.00031 0.00002 0.00033 0.94016 A91 1.30994 0.00004 0.00026 0.00035 0.00062 1.31056 A92 1.97770 0.00006 0.00133 0.00020 0.00153 1.97923 A93 0.94415 0.00004 0.00014 0.00005 0.00019 0.94434 A94 1.77666 0.00006 0.00056 0.00055 0.00111 1.77777 A95 2.26142 0.00008 -0.00116 0.00058 -0.00059 2.26082 A96 2.25330 0.00007 0.00049 0.00037 0.00086 2.25416 A97 1.81057 0.00004 -0.00275 0.00068 -0.00207 1.80850 A98 2.01067 0.00003 0.00025 -0.00011 0.00013 2.01081 A99 1.32223 0.00003 -0.00173 0.00057 -0.00116 1.32107 A100 1.64338 -0.00005 0.00383 -0.00137 0.00246 1.64584 A101 3.28821 -0.00003 -0.00336 -0.00029 -0.00365 3.28456 A102 3.07682 -0.00002 -0.00014 -0.00027 -0.00041 3.07640 D1 0.00151 0.00001 -0.00059 0.00015 -0.00044 0.00107 D2 -3.12354 -0.00002 -0.00044 -0.00019 -0.00064 -3.12418 D3 3.10418 0.00001 0.00178 -0.00032 0.00146 3.10564 D4 -0.02087 -0.00002 0.00193 -0.00066 0.00126 -0.01960 D5 -0.00551 -0.00001 0.00078 -0.00026 0.00052 -0.00499 D6 3.11345 -0.00000 0.00273 -0.00031 0.00242 3.11587 D7 -3.10846 -0.00001 -0.00155 0.00019 -0.00136 -3.10983 D8 0.01050 -0.00000 0.00040 0.00014 0.00054 0.01104 D9 -2.79482 0.00004 0.00039 -0.00026 0.00013 -2.79468 D10 2.78067 -0.00001 0.00055 -0.00041 0.00014 2.78081 D11 -0.73571 -0.00009 -0.00482 -0.00084 -0.00562 -0.74133 D12 -0.83303 -0.00004 -0.00165 -0.00039 -0.00203 -0.83506 D13 -1.38260 -0.00003 -0.00070 -0.00024 -0.00095 -1.38355 D14 -1.93436 -0.00002 0.00030 -0.00012 0.00018 -1.93419 D15 -2.01710 0.00005 0.00282 0.00029 0.00308 -2.01402 D16 0.37583 0.00005 0.00032 0.00047 0.00078 0.37661 D17 1.96736 -0.00000 0.00537 -0.00088 0.00450 1.97187 D18 0.00306 -0.00000 0.00018 0.00002 0.00020 0.00326 D19 -3.12794 -0.00003 0.00057 -0.00049 0.00009 -3.12785 D20 3.12817 0.00003 0.00004 0.00035 0.00039 3.12856 D21 -0.00283 -0.00000 0.00043 -0.00015 0.00028 -0.00255 D22 -2.78628 -0.00002 0.00043 -0.00023 0.00019 -2.78609 D23 2.79324 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0.00317 -0.00767 D42 2.83052 -0.00000 -0.00029 0.00125 0.00095 2.83147 D43 -1.39548 -0.00000 0.00530 -0.00007 0.00523 -1.39025 D44 0.00741 0.00001 -0.00066 0.00027 -0.00039 0.00702 D45 -3.11158 -0.00000 -0.00262 0.00032 -0.00230 -3.11387 D46 3.10281 0.00002 0.00112 0.00004 0.00116 3.10397 D47 -0.01618 0.00000 -0.00084 0.00010 -0.00074 -0.01692 D48 -2.78025 -0.00004 -0.00059 0.00047 -0.00013 -2.78038 D49 2.79417 -0.00006 -0.00044 0.00040 -0.00004 2.79413 D50 0.72614 0.00008 0.00658 0.00127 0.00786 0.73401 D51 2.07999 0.00005 0.00373 0.00132 0.00504 2.08503 D52 2.04569 0.00004 0.00206 0.00107 0.00312 2.04881 D53 1.49835 0.00003 0.00209 0.00099 0.00308 1.50142 D54 0.92215 0.00003 0.00307 0.00101 0.00408 0.92623 D55 -1.86544 0.00004 0.00017 0.00165 0.00182 -1.86362 D56 -0.28660 -0.00002 0.00477 0.00020 0.00497 -0.28163 D57 -2.78486 -0.00004 -0.00012 -0.00011 -0.00023 -2.78509 D58 2.78300 0.00001 -0.00007 0.00014 0.00007 2.78307 D59 -1.82235 -0.00005 -0.00495 0.00012 -0.00480 -1.82716 D60 -2.65640 0.00000 -0.00035 0.00049 0.00014 -2.65626 D61 2.81813 0.00003 0.00222 0.00062 0.00282 2.82095 D62 1.98077 0.00006 0.00641 0.00076 0.00719 1.98796 D63 -0.77866 0.00004 0.00030 0.00100 0.00130 -0.77736 D64 0.86555 -0.00001 0.00424 -0.00037 0.00387 0.86941 D65 0.00875 0.00000 -0.00018 -0.00004 -0.00023 0.00853 D66 3.12441 0.00001 0.00259 -0.00056 0.00204 3.12644 D67 -3.08112 -0.00001 -0.00284 0.00066 -0.00218 -3.08330 D68 0.03454 0.00001 -0.00006 0.00014 0.00008 0.03462 D69 -0.00829 -0.00000 -0.00002 0.00013 0.00011 -0.00819 D70 -3.12304 -0.00002 -0.00247 0.00033 -0.00215 -3.12519 D71 3.08158 0.00001 0.00263 -0.00057 0.00206 3.08364 D72 -0.03317 -0.00001 0.00018 -0.00037 -0.00019 -0.03336 D73 1.98131 0.00010 0.00487 0.00072 0.00555 1.98686 D74 2.82059 0.00003 0.00007 0.00028 0.00035 2.82094 D75 -2.64975 -0.00006 -0.00235 -0.00018 -0.00251 -2.65226 D76 -1.81672 -0.00007 -0.00609 -0.00034 -0.00644 -1.82316 D77 2.78571 0.00001 -0.00000 0.00004 0.00004 2.78574 D78 -2.78552 0.00001 -0.00008 0.00007 -0.00001 -2.78553 D79 0.86445 -0.00004 -0.00053 -0.00071 -0.00123 0.86322 D80 -0.79855 0.00002 -0.00434 0.00072 -0.00361 -0.80217 D81 -0.00587 0.00000 0.00032 -0.00006 0.00026 -0.00561 D82 3.13080 0.00003 0.00007 0.00054 0.00061 3.13141 D83 -3.12151 -0.00001 -0.00250 0.00048 -0.00201 -3.12352 D84 0.01516 0.00002 -0.00274 0.00107 -0.00166 0.01350 D85 0.91758 0.00005 0.00159 0.00092 0.00250 0.92009 D86 1.49230 0.00006 0.00055 0.00094 0.00149 1.49379 D87 2.04278 0.00001 -0.00063 0.00066 0.00003 2.04281 D88 2.08015 -0.00003 -0.00332 0.00018 -0.00312 2.07703 D89 0.72563 0.00005 0.00475 0.00077 0.00548 0.73111 D90 2.78642 -0.00001 -0.00079 0.00060 -0.00018 2.78624 D91 -2.78656 0.00000 -0.00089 0.00063 -0.00025 -2.78682 D92 -0.38143 -0.00003 -0.00119 -0.00007 -0.00127 -0.38269 D93 -1.91891 0.00002 -0.00524 0.00137 -0.00388 -1.92279 D94 0.00074 -0.00000 -0.00033 0.00013 -0.00020 0.00054 D95 3.13583 0.00003 -0.00013 0.00052 0.00039 3.13622 D96 -3.13593 -0.00003 -0.00008 -0.00046 -0.00054 -3.13647 D97 -0.00084 0.00000 0.00012 -0.00007 0.00005 -0.00079 D98 -0.00433 0.00001 0.00082 -0.00010 0.00072 -0.00362 D99 0.37974 0.00003 0.00069 0.00007 0.00075 0.38049 D100 0.92276 0.00002 0.00061 -0.00009 0.00053 0.92329 D101 0.97219 -0.00001 -0.00066 -0.00034 -0.00100 0.97119 D102 0.27459 -0.00001 0.00080 -0.00044 0.00036 0.27495 D103 -2.78708 0.00001 0.00053 -0.00012 0.00041 -2.78667 D104 2.79002 0.00001 0.00043 -0.00010 0.00033 2.79036 D105 -1.52621 -0.00001 0.00033 -0.00062 -0.00029 -1.52650 D106 2.91417 -0.00003 -0.00491 0.00048 -0.00442 2.90975 D107 0.00467 0.00000 0.00022 -0.00016 0.00006 0.00472 D108 3.11937 0.00002 0.00271 -0.00039 0.00232 3.12169 D109 -3.13042 -0.00003 0.00001 -0.00055 -0.00053 -3.13095 D110 -0.01571 -0.00001 0.00251 -0.00077 0.00173 -0.01398 D111 -0.92601 -0.00002 -0.00201 -0.00035 -0.00237 -0.92838 D112 -0.81617 -0.00002 -0.00193 -0.00016 -0.00210 -0.81827 D113 -0.25386 -0.00002 -0.00163 -0.00021 -0.00184 -0.25570 D114 0.07759 -0.00001 -0.00259 -0.00030 -0.00289 0.07470 D115 -0.28264 -0.00004 -0.00352 -0.00060 -0.00412 -0.28676 D116 2.78907 0.00002 -0.00026 -0.00005 -0.00032 2.78875 D117 -2.78935 0.00002 -0.00005 -0.00007 -0.00012 -2.78947 D118 -2.82203 -0.00001 -0.00057 -0.00093 -0.00150 -2.82354 D119 1.59099 -0.00002 -0.00358 0.00014 -0.00343 1.58756 D120 -2.00132 -0.00005 -0.00299 -0.00123 -0.00419 -2.00551 D121 -1.92561 -0.00002 -0.00148 -0.00078 -0.00226 -1.92787 D122 -1.37397 -0.00005 -0.00150 -0.00085 -0.00236 -1.37632 D123 -0.82611 -0.00003 -0.00260 -0.00085 -0.00345 -0.82956 D124 -0.73054 -0.00006 -0.00653 -0.00122 -0.00777 -0.73831 D125 2.78610 0.00003 0.00083 -0.00062 0.00022 2.78632 D126 -2.78796 0.00004 0.00093 -0.00061 0.00032 -2.78764 D127 1.98629 -0.00004 0.00030 -0.00146 -0.00116 1.98513 D128 0.45227 0.00001 -0.00317 -0.00021 -0.00338 0.44890 D129 1.24190 0.00032 -0.00165 0.00098 -0.00066 1.24124 D130 1.11385 0.00004 0.00250 0.00047 0.00297 1.11682 D131 1.45767 0.00004 0.00254 0.00016 0.00271 1.46038 D132 1.07840 0.00002 0.00253 -0.00044 0.00210 1.08050 D133 0.41621 -0.00003 0.00186 -0.00029 0.00156 0.41777 D134 0.55899 -0.00000 0.00223 0.00027 0.00250 0.56149 D135 -2.46771 -0.00005 -0.00098 -0.00019 -0.00118 -2.46888 D136 -3.02787 -0.00007 -0.00128 -0.00027 -0.00156 -3.02943 D137 2.92630 -0.00008 -0.00115 -0.00002 -0.00117 2.92513 D138 -3.00048 -0.00004 -0.00084 0.00045 -0.00040 -3.00087 D139 -2.38511 -0.00001 -0.00077 0.00029 -0.00049 -2.38560 D140 -1.05503 0.00000 -0.00091 0.00028 -0.00063 -1.05566 D141 -1.37370 -0.00008 -0.00144 0.00016 -0.00128 -1.37498 D142 1.39392 0.00013 0.00263 0.00054 0.00317 1.39709 D143 -1.26774 -0.00037 0.00025 -0.00191 -0.00167 -1.26941 D144 -0.43993 0.00001 -0.00282 0.00040 -0.00244 -0.44237 D145 -1.14375 -0.00006 -0.00584 0.00028 -0.00556 -1.14931 D146 -1.45122 -0.00004 -0.00178 0.00009 -0.00168 -1.45289 D147 -1.07174 -0.00001 0.00033 0.00006 0.00039 -1.07135 D148 -0.53039 0.00003 -0.00028 0.00026 -0.00003 -0.53042 D149 2.49781 0.00003 0.00067 0.00024 0.00092 2.49873 D150 2.37934 0.00002 0.00299 -0.00017 0.00283 2.38217 D151 2.96429 0.00007 0.00489 -0.00024 0.00466 2.96896 D152 -2.91832 0.00007 0.00229 0.00011 0.00240 -2.91592 D153 3.06796 0.00004 0.00050 0.00024 0.00074 3.06870 D154 1.06147 -0.00000 0.00113 0.00004 0.00117 1.06264 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.010381 0.001800 NO RMS Displacement 0.002398 0.001200 NO Predicted change in Energy=-7.414981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684241 2.016107 -1.586166 2 6 0 -2.012874 2.036685 -1.087852 3 6 0 -1.953284 2.313610 0.310319 4 6 0 -0.587841 2.466851 0.666827 5 6 0 0.196538 2.277781 -0.501386 6 6 0 -1.664942 -2.335104 0.503824 7 6 0 -2.211272 -2.010547 -0.766415 8 6 0 -3.156430 -0.964214 -0.586775 9 6 0 -3.199880 -0.646335 0.799203 10 6 0 -2.280982 -1.496514 1.472269 11 1 0 -0.383778 1.800749 -2.611285 12 1 0 -2.918838 1.856653 -1.665230 13 1 0 -2.805067 2.384060 0.985718 14 1 0 -0.200757 2.651686 1.668594 15 1 0 1.281882 2.307213 -0.552179 16 1 0 -0.876553 -3.062439 0.695135 17 1 0 -1.935696 -2.467935 -1.716979 18 1 0 -3.740224 -0.487632 -1.372878 19 1 0 -3.822776 0.117626 1.261792 20 1 0 -2.066829 -1.490068 2.541371 21 16 0 0.675800 -1.180358 -1.721392 22 16 0 2.458296 -0.159250 -1.656355 23 16 0 3.312753 -0.603012 0.155820 24 16 0 2.408207 0.528875 1.609538 25 16 0 0.638707 -0.414753 2.058466 26 21 0 -0.914405 0.037367 -0.012563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419157 0.000000 3 C 2.301225 1.426577 0.000000 4 C 2.299661 2.301013 1.419512 0.000000 5 C 1.421617 2.298602 2.298234 1.419760 0.000000 6 C 4.925736 4.665516 4.661666 4.923971 5.074866 7 C 4.383806 4.064821 4.463659 4.973610 4.925195 8 C 3.999102 3.250261 3.605062 4.465577 4.664785 9 C 4.371158 3.488346 3.248736 4.065980 4.666652 10 C 4.923629 4.371453 3.996819 4.384487 4.927344 11 H 1.089736 2.242870 3.355912 3.351321 2.239643 12 H 2.241674 1.089288 2.245863 3.353264 3.352231 13 H 3.353786 2.246760 1.089340 2.241570 3.351478 14 H 3.351296 3.355591 2.242891 1.089741 2.237512 15 H 2.240427 3.348962 3.348170 2.237705 1.086931 16 H 5.570723 5.520085 5.496302 5.536894 5.576839 17 H 4.657240 4.548995 5.193594 5.643700 5.342837 18 H 3.956417 3.071996 3.724684 4.777749 4.889285 19 H 4.643867 3.532614 3.036881 4.041985 4.891824 20 H 5.589399 5.060846 4.411174 4.621529 5.345829 21 S 3.476405 4.240249 4.821592 4.538999 3.698221 22 S 3.822649 5.013650 5.426314 4.644624 3.519748 23 S 5.086282 6.072646 6.021769 4.989972 4.294378 24 S 4.689096 5.394012 4.888338 3.690631 3.522237 25 S 4.576311 4.789546 4.149506 3.427058 3.741403 26 Sc 2.538625 2.521935 2.522856 2.543738 2.548057 6 7 8 9 10 6 C 0.000000 7 C 1.420325 0.000000 8 C 2.300714 1.421410 0.000000 9 C 2.301135 2.299908 1.422628 0.000000 10 C 1.421487 2.297999 2.299873 1.421336 0.000000 11 H 5.333907 4.611860 4.408091 5.054708 5.580926 12 H 4.883429 4.032834 3.029324 3.523827 4.636215 13 H 4.878793 4.768137 3.715795 3.061693 3.945916 14 H 5.326219 5.630973 5.186274 4.541753 4.644722 15 H 5.599109 5.557974 5.513805 5.534967 5.591129 16 H 1.089575 2.241446 3.353160 3.353541 2.242427 17 H 2.241187 1.090283 2.242482 3.353738 3.351744 18 H 3.352903 2.241598 1.088992 2.243902 3.352924 19 H 3.353602 3.352565 2.243122 1.088864 2.242070 20 H 2.242141 3.351598 3.353961 2.242953 1.090358 21 S 3.429883 3.152203 4.002507 4.653974 4.363713 22 S 5.138269 5.101388 5.772098 6.187242 5.834151 23 S 5.281922 5.774645 6.521675 6.544479 5.815605 24 S 5.100542 5.782163 6.165898 5.786916 5.109749 25 S 3.378085 4.318437 4.658571 4.046495 3.168346 26 Sc 2.541374 2.538525 2.521818 2.519883 2.534769 11 12 13 14 15 11 H 0.000000 12 H 2.706414 0.000000 13 H 4.375080 2.705296 0.000000 14 H 4.367488 4.374292 2.705620 0.000000 15 H 2.696451 4.368975 4.367400 2.692343 0.000000 16 H 5.901342 5.825780 5.785150 5.835712 5.920117 17 H 4.629243 4.435234 5.621586 6.378294 5.874658 18 H 4.246890 2.501163 3.831986 5.624385 5.805709 19 H 5.446130 3.522609 2.499734 4.439141 5.843142 20 H 6.341293 5.442605 4.239566 4.625807 5.933233 21 S 3.286581 4.706168 5.670094 5.190850 3.727942 22 S 3.582021 5.742605 6.414980 5.101687 2.947303 23 S 5.205696 6.942543 6.858502 5.022578 3.618716 24 S 5.218064 6.392536 5.568581 3.364001 3.017302 25 S 5.268824 5.628617 4.565493 3.203084 3.825995 26 Sc 3.185033 3.171571 3.174608 3.189082 3.204225 16 17 18 19 20 16 H 0.000000 17 H 2.700651 0.000000 18 H 4.371147 2.701171 0.000000 19 H 4.371973 4.372559 2.704560 0.000000 20 H 2.701424 4.371151 4.373383 2.702841 0.000000 21 S 3.433894 2.911664 4.483593 5.551697 5.078295 22 S 5.007916 4.963957 6.213682 6.931386 6.314169 23 S 4.887732 5.876354 7.217667 7.256602 5.951271 24 S 4.952102 6.238276 6.908785 6.254215 4.997038 25 S 3.341395 5.009700 5.563675 4.563217 2.951173 26 Sc 3.179790 3.197594 3.179833 3.176326 3.191194 21 22 23 24 25 21 S 0.000000 22 S 2.055282 0.000000 23 S 3.287974 2.052072 0.000000 24 S 4.125265 3.337977 2.052479 0.000000 25 S 3.856794 4.144404 3.287252 2.055019 0.000000 26 Sc 2.632813 3.757103 4.278703 3.729952 2.627876 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740619 2.235972 -1.295839 2 6 0 -2.067584 2.191185 -0.794678 3 6 0 -2.002646 2.272143 0.628119 4 6 0 -0.635586 2.370892 0.997457 5 6 0 0.144452 2.342848 -0.188490 6 6 0 -1.728726 -2.359512 0.176593 7 6 0 -2.278046 -1.861084 -1.034662 8 6 0 -3.219238 -0.846991 -0.708810 9 6 0 -3.257245 -0.723503 0.707938 10 6 0 -2.338963 -1.661045 1.253803 11 1 0 -0.444120 2.163461 -2.341954 12 1 0 -2.975960 2.095143 -1.388123 13 1 0 -2.852042 2.250970 1.309837 14 1 0 -0.244718 2.414498 2.013752 15 1 0 1.229719 2.376015 -0.238639 16 1 0 -0.942088 -3.108476 0.262761 17 1 0 -2.006980 -2.183533 -2.040280 18 1 0 -3.803989 -0.264773 -1.419439 19 1 0 -3.876191 -0.029051 1.273861 20 1 0 -2.121387 -1.802941 2.312768 21 16 0 0.608640 -0.914913 -1.876199 22 16 0 2.394627 0.082491 -1.677157 23 16 0 3.253412 -0.609713 0.053259 24 16 0 2.357165 0.312997 1.652640 25 16 0 0.586062 -0.678707 1.973288 26 21 0 -0.972168 0.059465 -0.009829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4595138 0.2689989 0.2634146 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2148.0733806361 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30653 LenP2D= 69161. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.98D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000505 0.000015 -0.000258 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16751307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 825. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 782 531. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 825. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1108 314. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69156041 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30653 LenP2D= 69161. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143945 0.000024796 -0.000038834 2 6 -0.000251207 -0.000108969 0.000248611 3 6 -0.000222369 -0.000186095 -0.000194762 4 6 -0.000016442 0.000027564 -0.000048989 5 6 -0.000122024 -0.000043896 -0.000098573 6 6 -0.000217216 0.000027212 -0.000044555 7 6 -0.000172634 0.000084879 -0.000044100 8 6 -0.000000593 0.000192633 -0.000113245 9 6 0.000002644 0.000178096 -0.000042094 10 6 -0.000165450 0.000062553 -0.000102960 11 1 0.000064626 -0.000049718 -0.000014773 12 1 0.000001926 0.000051271 -0.000055782 13 1 -0.000003019 0.000084400 -0.000003255 14 1 0.000083779 -0.000014800 -0.000015251 15 1 0.000059262 -0.000081246 -0.000006004 16 1 0.000057490 0.000034097 0.000022956 17 1 0.000093789 -0.000021138 0.000028460 18 1 -0.000067092 -0.000029152 0.000005556 19 1 -0.000054109 -0.000001248 0.000023024 20 1 0.000079686 -0.000012689 0.000010279 21 16 0.000431970 0.000159079 0.000227162 22 16 -0.000360401 -0.000139738 0.000268849 23 16 0.000034617 -0.000014108 0.000006623 24 16 -0.000350067 -0.000207682 -0.000211803 25 16 0.000433805 0.000157380 -0.000176954 26 21 0.000802974 -0.000173482 0.000370416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802974 RMS 0.000173471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382271 RMS 0.000060759 Search for a local minimum. Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.55D-05 DEPred=-7.41D-06 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.1063D+00 1.1099D-01 Trust test= 2.09D+00 RLast= 3.70D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00462 0.00836 0.01570 0.01744 0.01806 Eigenvalues --- 0.02396 0.02442 0.02445 0.02471 0.02515 Eigenvalues --- 0.02580 0.02612 0.02665 0.02680 0.02716 Eigenvalues --- 0.02750 0.03042 0.03170 0.03287 0.03328 Eigenvalues --- 0.03353 0.03363 0.03406 0.03421 0.03475 Eigenvalues --- 0.03831 0.04617 0.05127 0.05142 0.05716 Eigenvalues --- 0.06860 0.07271 0.07359 0.07453 0.07595 Eigenvalues --- 0.07713 0.07791 0.08043 0.08557 0.09448 Eigenvalues --- 0.11332 0.14709 0.16167 0.18044 0.18309 Eigenvalues --- 0.18679 0.18866 0.21670 0.26624 0.29004 Eigenvalues --- 0.29147 0.29379 0.29392 0.30757 0.30765 Eigenvalues --- 0.31610 0.31750 0.32739 0.32982 0.34929 Eigenvalues --- 0.34932 0.34949 0.35014 0.35022 0.35048 Eigenvalues --- 0.35127 0.35146 0.35152 0.35161 0.35181 Eigenvalues --- 0.36094 0.36757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.49453856D-05. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.11158 -2.00000 1.21933 -0.18042 -0.13126 RFO-DIIS coefs: -0.01924 0.00000 Iteration 1 RMS(Cart)= 0.00280402 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68182 0.00011 0.00000 0.00001 0.00000 2.68182 R2 2.68647 0.00002 0.00007 0.00013 0.00020 2.68667 R3 2.05930 0.00003 0.00003 0.00003 0.00006 2.05937 R4 4.79731 -0.00007 -0.00072 -0.00049 -0.00120 4.79610 R5 2.69584 -0.00012 -0.00022 -0.00019 -0.00042 2.69542 R6 2.05846 0.00002 -0.00004 -0.00004 -0.00007 2.05838 R7 4.76577 0.00004 0.00126 0.00107 0.00234 4.76810 R8 2.68249 0.00015 0.00009 0.00008 0.00018 2.68267 R9 2.05855 0.00002 -0.00000 -0.00003 -0.00003 2.05853 R10 4.76751 0.00001 0.00071 0.00089 0.00160 4.76911 R11 2.68296 0.00003 0.00003 0.00003 0.00004 2.68299 R12 2.05931 0.00002 0.00004 0.00003 0.00007 2.05938 R13 4.80697 -0.00009 -0.00100 -0.00117 -0.00217 4.80480 R14 2.05400 0.00005 0.00013 -0.00003 0.00010 2.05410 R15 4.81513 -0.00013 -0.00137 -0.00226 -0.00363 4.81150 R16 2.68402 0.00000 -0.00005 0.00008 0.00004 2.68406 R17 2.68622 0.00001 -0.00013 -0.00000 -0.00016 2.68607 R18 2.05900 0.00003 0.00003 0.00003 0.00006 2.05906 R19 4.80250 -0.00007 -0.00032 -0.00119 -0.00150 4.80100 R20 2.68608 0.00005 0.00000 -0.00002 -0.00003 2.68605 R21 2.06034 0.00002 0.00003 0.00001 0.00004 2.06038 R22 4.79712 -0.00004 -0.00084 -0.00027 -0.00110 4.79601 R23 2.68838 0.00002 0.00007 0.00002 0.00008 2.68845 R24 2.05790 0.00002 -0.00002 -0.00004 -0.00006 2.05784 R25 4.76554 0.00003 0.00027 0.00004 0.00031 4.76586 R26 2.68594 0.00005 -0.00005 -0.00000 -0.00005 2.68588 R27 2.05766 0.00003 0.00002 -0.00002 0.00000 2.05766 R28 4.76189 0.00001 0.00021 0.00043 0.00064 4.76253 R29 2.06048 0.00002 0.00002 -0.00001 0.00000 2.06048 R30 4.79002 -0.00006 -0.00014 -0.00015 -0.00028 4.78974 R31 3.88392 -0.00038 0.00016 -0.00031 -0.00014 3.88378 R32 4.97530 -0.00010 -0.00089 0.00023 -0.00067 4.97463 R33 3.87785 -0.00020 -0.00048 -0.00037 -0.00085 3.87701 R34 3.87862 -0.00018 -0.00048 -0.00033 -0.00081 3.87781 R35 3.88342 -0.00036 0.00031 -0.00010 0.00021 3.88363 R36 4.96597 -0.00006 -0.00091 0.00039 -0.00052 4.96544 A1 1.88540 0.00002 0.00001 -0.00006 -0.00005 1.88535 A2 2.20348 0.00001 0.00010 0.00010 0.00020 2.20368 A3 2.19366 -0.00003 -0.00008 -0.00003 -0.00012 2.19354 A4 2.04212 -0.00001 0.00034 0.00027 0.00061 2.04273 A5 1.88373 0.00000 0.00006 0.00008 0.00014 1.88387 A6 2.20202 -0.00000 -0.00010 -0.00015 -0.00026 2.20177 A7 2.19731 -0.00000 0.00004 0.00008 0.00012 2.19743 A8 2.04568 0.00006 0.00069 0.00098 0.00167 2.04735 A9 1.88313 0.00001 -0.00001 0.00002 0.00001 1.88314 A10 2.19883 -0.00004 0.00006 0.00010 0.00016 2.19899 A11 2.20117 0.00003 -0.00005 -0.00011 -0.00016 2.20101 A12 2.04844 0.00005 0.00044 0.00084 0.00128 2.04972 A13 1.88641 -0.00001 0.00003 -0.00002 0.00000 1.88641 A14 2.20292 -0.00001 0.00015 0.00016 0.00031 2.20323 A15 2.19290 0.00001 -0.00015 -0.00012 -0.00027 2.19262 A16 2.04106 -0.00002 0.00017 0.00003 0.00020 2.04126 A17 1.88608 -0.00003 -0.00008 -0.00002 -0.00011 1.88597 A18 2.19936 0.00004 0.00007 0.00007 0.00015 2.19951 A19 2.19754 -0.00001 0.00002 -0.00003 -0.00002 2.19752 A20 2.05797 -0.00004 0.00019 -0.00028 -0.00009 2.05789 A21 1.88367 -0.00001 0.00004 0.00000 0.00004 1.88371 A22 2.19925 0.00001 0.00001 0.00001 0.00003 2.19927 A23 2.19909 0.00000 -0.00003 0.00002 -0.00002 2.19907 A24 2.03215 -0.00003 0.00050 -0.00007 0.00043 2.03258 A25 1.88700 0.00002 -0.00001 -0.00002 -0.00003 1.88697 A26 2.19770 -0.00001 -0.00010 -0.00012 -0.00021 2.19748 A27 2.19823 -0.00001 0.00013 0.00014 0.00027 2.19849 A28 2.05807 -0.00002 0.00037 0.00020 0.00057 2.05863 A29 1.88380 -0.00002 -0.00003 0.00001 -0.00003 1.88377 A30 2.19863 0.00002 -0.00009 -0.00006 -0.00016 2.19847 A31 2.20075 -0.00000 0.00013 0.00006 0.00019 2.20094 A32 2.05687 0.00004 0.00038 0.00064 0.00102 2.05790 A33 1.88383 -0.00001 -0.00002 0.00002 -0.00000 1.88383 A34 2.19955 -0.00002 0.00011 0.00003 0.00014 2.19969 A35 2.19979 0.00003 -0.00009 -0.00005 -0.00013 2.19966 A36 2.05482 0.00003 0.00040 0.00069 0.00109 2.05590 A37 1.88644 0.00002 0.00003 -0.00001 0.00002 1.88646 A38 2.19738 0.00001 -0.00010 -0.00012 -0.00021 2.19716 A39 2.19908 -0.00003 0.00009 0.00014 0.00023 2.19931 A40 2.05432 -0.00002 0.00075 0.00048 0.00123 2.05555 A41 1.84783 -0.00003 -0.00130 -0.00047 -0.00177 1.84605 A42 1.85629 0.00015 0.00054 -0.00009 0.00045 1.85674 A43 1.89939 -0.00034 -0.00114 -0.00085 -0.00199 1.89740 A44 1.85561 0.00013 0.00049 0.00008 0.00057 1.85618 A45 1.83147 -0.00006 -0.00218 -0.00133 -0.00351 1.82796 A46 0.94395 0.00000 -0.00002 -0.00004 -0.00007 0.94388 A47 0.93908 0.00002 0.00017 0.00020 0.00036 0.93945 A48 2.64745 -0.00005 -0.00183 -0.00212 -0.00398 2.64347 A49 2.08409 -0.00006 -0.00205 -0.00239 -0.00445 2.07964 A50 1.82248 -0.00008 -0.00247 -0.00293 -0.00541 1.81707 A51 2.08679 -0.00007 -0.00223 -0.00261 -0.00485 2.08194 A52 2.65443 -0.00006 -0.00215 -0.00252 -0.00469 2.64974 A53 1.47407 0.00004 0.00103 0.00138 0.00242 1.47649 A54 2.17613 -0.00001 0.00204 0.00212 0.00416 2.18028 A55 0.94299 0.00002 -0.00005 0.00000 -0.00005 0.94294 A56 0.94104 0.00004 0.00003 0.00014 0.00017 0.94121 A57 2.34351 -0.00007 -0.00236 -0.00258 -0.00494 2.33857 A58 1.86546 -0.00007 -0.00214 -0.00242 -0.00457 1.86089 A59 1.40051 -0.00009 -0.00234 -0.00270 -0.00505 1.39547 A60 1.52819 -0.00009 -0.00214 -0.00248 -0.00463 1.52355 A61 2.08825 -0.00008 -0.00204 -0.00238 -0.00442 2.08383 A62 1.93159 0.00009 0.00129 0.00179 0.00309 1.93467 A63 2.38889 0.00001 0.00016 0.00033 0.00048 2.38937 A64 0.94070 0.00004 0.00010 0.00017 0.00027 0.94097 A65 2.33875 -0.00005 -0.00156 -0.00153 -0.00309 2.33566 A66 2.15977 -0.00007 -0.00187 -0.00196 -0.00383 2.15594 A67 1.59218 -0.00008 -0.00190 -0.00197 -0.00388 1.58830 A68 1.40006 -0.00007 -0.00165 -0.00171 -0.00336 1.39670 A69 1.82245 -0.00004 -0.00120 -0.00129 -0.00249 1.81996 A70 2.41749 0.00004 0.00099 0.00128 0.00228 2.41976 A71 1.87312 0.00005 -0.00048 -0.00032 -0.00079 1.87233 A72 2.63675 0.00001 0.00024 0.00042 0.00064 2.63739 A73 2.72729 -0.00003 -0.00179 -0.00187 -0.00367 2.72363 A74 2.15829 -0.00005 -0.00180 -0.00185 -0.00365 2.15464 A75 1.86454 -0.00003 -0.00115 -0.00107 -0.00222 1.86232 A76 2.08371 -0.00001 -0.00014 -0.00002 -0.00016 2.08355 A77 2.13833 -0.00001 0.00046 0.00035 0.00080 2.13914 A78 1.44845 -0.00000 0.00042 0.00053 0.00095 1.44940 A79 2.63644 -0.00004 -0.00169 -0.00201 -0.00373 2.63271 A80 2.33665 -0.00005 -0.00235 -0.00264 -0.00500 2.33165 A81 2.34033 -0.00003 -0.00159 -0.00160 -0.00319 2.33714 A82 2.64563 0.00001 0.00021 0.00042 0.00061 2.64624 A83 1.58962 -0.00002 0.00047 0.00038 0.00086 1.59048 A84 1.61560 -0.00002 0.00172 0.00174 0.00346 1.61906 A85 0.94337 0.00002 -0.00001 0.00013 0.00012 0.94349 A86 0.94394 0.00002 -0.00001 0.00008 0.00006 0.94400 A87 1.44897 0.00001 0.00010 -0.00006 0.00004 1.44902 A88 1.42406 0.00006 0.00069 0.00085 0.00154 1.42561 A89 0.94398 0.00001 0.00007 -0.00001 0.00005 0.94403 A90 0.94016 0.00001 0.00008 0.00006 0.00014 0.94030 A91 1.31056 0.00005 0.00052 0.00070 0.00122 1.31178 A92 1.97923 0.00006 0.00093 0.00111 0.00204 1.98127 A93 0.94434 0.00001 -0.00002 0.00002 0.00000 0.94434 A94 1.77777 0.00007 0.00082 0.00105 0.00187 1.77964 A95 2.26082 0.00009 -0.00017 0.00028 0.00011 2.26093 A96 2.25416 0.00006 0.00056 0.00065 0.00121 2.25537 A97 1.80850 0.00009 -0.00086 -0.00034 -0.00120 1.80731 A98 2.01081 0.00001 0.00002 -0.00008 -0.00006 2.01075 A99 1.32107 0.00008 -0.00033 0.00011 -0.00022 1.32085 A100 1.64584 -0.00012 0.00085 0.00005 0.00089 1.64673 A101 3.28456 -0.00003 -0.00233 -0.00244 -0.00477 3.27978 A102 3.07640 -0.00002 -0.00025 -0.00057 -0.00084 3.07557 D1 0.00107 0.00002 -0.00048 0.00026 -0.00022 0.00085 D2 -3.12418 -0.00001 -0.00038 -0.00031 -0.00070 -3.12487 D3 3.10564 -0.00001 0.00042 0.00043 0.00086 3.10650 D4 -0.01960 -0.00004 0.00052 -0.00014 0.00038 -0.01923 D5 -0.00499 -0.00002 0.00049 -0.00027 0.00022 -0.00478 D6 3.11587 -0.00004 0.00102 0.00034 0.00136 3.11723 D7 -3.10983 0.00000 -0.00041 -0.00044 -0.00086 -3.11068 D8 0.01104 -0.00001 0.00012 0.00017 0.00029 0.01132 D9 -2.79468 0.00003 -0.00005 -0.00005 -0.00011 -2.79479 D10 2.78081 -0.00002 -0.00007 -0.00006 -0.00014 2.78067 D11 -0.74133 -0.00007 -0.00367 -0.00368 -0.00730 -0.74863 D12 -0.83506 -0.00003 -0.00131 -0.00124 -0.00254 -0.83761 D13 -1.38355 -0.00002 -0.00061 -0.00034 -0.00095 -1.38449 D14 -1.93419 -0.00000 0.00009 0.00051 0.00059 -1.93359 D15 -2.01402 0.00004 0.00186 0.00252 0.00435 -2.00967 D16 0.37661 0.00007 0.00061 0.00122 0.00183 0.37844 D17 1.97187 -0.00005 0.00219 0.00206 0.00426 1.97613 D18 0.00326 -0.00000 0.00029 -0.00015 0.00013 0.00339 D19 -3.12785 -0.00003 0.00015 -0.00048 -0.00033 -3.12819 D20 3.12856 0.00002 0.00019 0.00042 0.00061 3.12916 D21 -0.00255 -0.00000 0.00005 0.00009 0.00014 -0.00241 D22 -2.78609 -0.00003 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0.38194 D41 -0.00767 0.00003 0.00206 0.00257 0.00464 -0.00303 D42 2.83147 0.00005 0.00106 0.00201 0.00308 2.83455 D43 -1.39025 -0.00006 0.00284 0.00287 0.00570 -1.38455 D44 0.00702 0.00002 -0.00031 0.00018 -0.00014 0.00688 D45 -3.11387 0.00003 -0.00084 -0.00044 -0.00128 -3.11515 D46 3.10397 -0.00000 0.00034 0.00048 0.00081 3.10478 D47 -0.01692 0.00001 -0.00019 -0.00014 -0.00033 -0.01725 D48 -2.78038 -0.00003 0.00011 0.00008 0.00019 -2.78019 D49 2.79413 -0.00006 0.00018 0.00017 0.00034 2.79447 D50 0.73401 0.00006 0.00512 0.00545 0.01060 0.74460 D51 2.08503 0.00005 0.00332 0.00405 0.00734 2.09237 D52 2.04881 0.00004 0.00211 0.00268 0.00479 2.05360 D53 1.50142 0.00004 0.00211 0.00261 0.00472 1.50614 D54 0.92623 0.00004 0.00274 0.00323 0.00597 0.93220 D55 -1.86362 0.00008 0.00160 0.00239 0.00399 -1.85963 D56 -0.28163 -0.00006 0.00282 0.00274 0.00557 -0.27607 D57 -2.78509 -0.00005 -0.00016 -0.00019 -0.00036 -2.78545 D58 2.78307 0.00001 0.00009 0.00009 0.00018 2.78325 D59 -1.82716 -0.00004 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0.00008 2.78583 D78 -2.78553 -0.00000 0.00003 -0.00006 -0.00002 -2.78555 D79 0.86322 -0.00007 -0.00093 -0.00134 -0.00226 0.86095 D80 -0.80217 0.00006 -0.00168 -0.00128 -0.00295 -0.80512 D81 -0.00561 -0.00000 0.00057 -0.00050 0.00007 -0.00554 D82 3.13141 0.00002 0.00056 0.00034 0.00090 3.13231 D83 -3.12352 0.00003 -0.00050 -0.00042 -0.00093 -3.12445 D84 0.01350 0.00004 -0.00051 0.00041 -0.00010 0.01340 D85 0.92009 0.00005 0.00184 0.00215 0.00398 0.92407 D86 1.49379 0.00006 0.00123 0.00148 0.00271 1.49651 D87 2.04281 0.00000 0.00029 0.00037 0.00066 2.04347 D88 2.07703 -0.00003 -0.00164 -0.00198 -0.00359 2.07343 D89 0.73111 0.00004 0.00361 0.00377 0.00733 0.73844 D90 2.78624 -0.00001 0.00019 0.00018 0.00037 2.78660 D91 -2.78682 0.00000 0.00013 0.00014 0.00028 -2.78654 D92 -0.38269 -0.00005 -0.00065 -0.00103 -0.00168 -0.38437 D93 -1.92279 0.00007 -0.00157 -0.00108 -0.00265 -1.92544 D94 0.00054 -0.00000 -0.00036 0.00023 -0.00012 0.00042 D95 3.13622 0.00002 0.00004 0.00071 0.00075 3.13697 D96 -3.13647 -0.00002 -0.00035 -0.00060 -0.00095 -3.13742 D97 -0.00079 -0.00000 0.00005 -0.00013 -0.00008 -0.00087 D98 -0.00362 0.00001 0.00038 0.00033 0.00070 -0.00292 D99 0.38049 0.00003 0.00044 0.00049 0.00093 0.38142 D100 0.92329 -0.00000 0.00019 0.00017 0.00036 0.92364 D101 0.97119 -0.00002 -0.00072 -0.00102 -0.00174 0.96945 D102 0.27495 -0.00002 0.00008 -0.00032 -0.00025 0.27470 D103 -2.78667 0.00000 0.00013 0.00010 0.00022 -2.78644 D104 2.79036 0.00000 0.00012 0.00003 0.00016 2.79052 D105 -1.52650 -0.00004 -0.00042 -0.00080 -0.00122 -1.52772 D106 2.90975 0.00002 -0.00226 -0.00195 -0.00421 2.90554 D107 0.00472 0.00000 0.00001 0.00012 0.00013 0.00485 D108 3.12169 -0.00002 0.00100 0.00049 0.00148 3.12318 D109 -3.13095 -0.00001 -0.00039 -0.00036 -0.00075 -3.13170 D110 -0.01398 -0.00003 0.00060 0.00001 0.00061 -0.01337 D111 -0.92838 -0.00001 -0.00139 -0.00155 -0.00295 -0.93133 D112 -0.81827 0.00001 -0.00113 -0.00110 -0.00223 -0.82050 D113 -0.25570 -0.00002 -0.00108 -0.00096 -0.00204 -0.25774 D114 0.07470 -0.00001 -0.00175 -0.00183 -0.00358 0.07111 D115 -0.28676 -0.00004 -0.00256 -0.00296 -0.00551 -0.29227 D116 2.78875 0.00002 -0.00014 -0.00011 -0.00026 2.78849 D117 -2.78947 0.00002 -0.00009 0.00000 -0.00008 -2.78955 D118 -2.82354 -0.00004 -0.00115 -0.00152 -0.00268 -2.82621 D119 1.58756 0.00001 -0.00181 -0.00160 -0.00341 1.58415 D120 -2.00551 -0.00005 -0.00283 -0.00331 -0.00611 -2.01162 D121 -1.92787 -0.00001 -0.00153 -0.00165 -0.00319 -1.93106 D122 -1.37632 -0.00004 -0.00166 -0.00168 -0.00334 -1.37966 D123 -0.82956 -0.00002 -0.00234 -0.00247 -0.00482 -0.83438 D124 -0.73831 -0.00006 -0.00508 -0.00561 -0.01072 -0.74903 D125 2.78632 0.00002 -0.00016 -0.00013 -0.00028 2.78604 D126 -2.78764 0.00003 -0.00013 -0.00014 -0.00026 -2.78790 D127 1.98513 -0.00007 -0.00119 -0.00161 -0.00281 1.98232 D128 0.44890 0.00003 -0.00199 -0.00174 -0.00373 0.44517 D129 1.24124 0.00020 0.00016 0.00036 0.00052 1.24176 D130 1.11682 0.00004 0.00121 0.00167 0.00289 1.11970 D131 1.46038 0.00002 0.00087 0.00113 0.00200 1.46238 D132 1.08050 -0.00001 0.00036 0.00006 0.00042 1.08092 D133 0.41777 -0.00004 0.00023 0.00017 0.00041 0.41818 D134 0.56149 0.00001 0.00097 0.00129 0.00226 0.56375 D135 -2.46888 -0.00003 -0.00139 -0.00134 -0.00274 -2.47162 D136 -3.02943 -0.00005 -0.00153 -0.00161 -0.00314 -3.03256 D137 2.92513 -0.00004 -0.00116 -0.00111 -0.00227 2.92286 D138 -3.00087 0.00000 -0.00064 -0.00034 -0.00097 -3.00184 D139 -2.38560 0.00001 -0.00083 -0.00064 -0.00147 -2.38707 D140 -1.05566 0.00004 -0.00080 -0.00049 -0.00130 -1.05695 D141 -1.37498 -0.00002 -0.00013 -0.00049 -0.00062 -1.37559 D142 1.39709 0.00005 0.00123 0.00144 0.00267 1.39977 D143 -1.26941 -0.00024 -0.00148 -0.00128 -0.00276 -1.27217 D144 -0.44237 0.00001 -0.00081 -0.00123 -0.00206 -0.44442 D145 -1.14931 -0.00002 -0.00245 -0.00289 -0.00533 -1.15465 D146 -1.45289 -0.00002 -0.00036 -0.00084 -0.00120 -1.45409 D147 -1.07135 -0.00002 0.00071 0.00019 0.00089 -1.07046 D148 -0.53042 0.00001 0.00045 0.00002 0.00046 -0.52997 D149 2.49873 0.00001 0.00112 0.00055 0.00168 2.50041 D150 2.38217 -0.00002 0.00198 0.00128 0.00327 2.38545 D151 2.96896 -0.00000 0.00290 0.00210 0.00499 2.97395 D152 -2.91592 0.00002 0.00175 0.00115 0.00290 -2.91301 D153 3.06870 0.00001 0.00091 0.00044 0.00136 3.07006 D154 1.06264 -0.00002 0.00108 0.00054 0.00163 1.06427 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.013007 0.001800 NO RMS Displacement 0.002807 0.001200 NO Predicted change in Energy=-7.081142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688693 2.013571 -1.587619 2 6 0 -2.016030 2.033876 -1.085852 3 6 0 -1.953105 2.311299 0.311847 4 6 0 -0.586768 2.465372 0.664932 5 6 0 0.194818 2.276274 -0.505170 6 6 0 -1.665761 -2.334623 0.501239 7 6 0 -2.211597 -2.007420 -0.768555 8 6 0 -3.154891 -0.959681 -0.587436 9 6 0 -3.197577 -0.643543 0.799005 10 6 0 -2.280209 -1.496315 1.470819 11 1 0 -0.390661 1.798681 -2.613580 12 1 0 -2.923272 1.853689 -1.661097 13 1 0 -2.803149 2.382001 0.989383 14 1 0 -0.197021 2.651590 1.665451 15 1 0 1.280029 2.307349 -0.558856 16 1 0 -0.879240 -3.064256 0.691677 17 1 0 -1.937352 -2.464797 -1.719535 18 1 0 -3.738393 -0.481665 -1.372844 19 1 0 -3.819488 0.120419 1.262917 20 1 0 -2.066704 -1.492745 2.540066 21 16 0 0.681030 -1.183256 -1.718321 22 16 0 2.461933 -0.159696 -1.650608 23 16 0 3.314727 -0.601464 0.162331 24 16 0 2.405244 0.531752 1.611322 25 16 0 0.637974 -0.415382 2.062161 26 21 0 -0.910331 0.036073 -0.012259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419157 0.000000 3 C 2.301163 1.426354 0.000000 4 C 2.299674 2.300919 1.419607 0.000000 5 C 1.421724 2.298652 2.298329 1.419779 0.000000 6 C 4.921867 4.661044 4.658651 4.922497 5.072966 7 C 4.377039 4.058448 4.459307 4.969993 4.920391 8 C 3.990328 3.241420 3.598931 4.460344 4.658188 9 C 4.364714 3.480993 3.243012 4.061977 4.662033 10 C 4.919986 4.366762 3.993512 4.383168 4.925720 11 H 1.089769 2.243010 3.355910 3.351354 2.239704 12 H 2.241497 1.089249 2.245694 3.353181 3.352198 13 H 3.353744 2.246630 1.089325 2.241554 3.351518 14 H 3.351309 3.355597 2.243183 1.089779 2.237408 15 H 2.240652 3.349107 3.348327 2.237757 1.086982 16 H 5.569185 5.517504 5.494911 5.537422 5.577392 17 H 4.651057 4.543765 5.190168 5.640596 5.338406 18 H 3.946264 3.062164 3.718345 4.771824 4.881520 19 H 4.638044 3.525691 3.031151 4.038177 4.887586 20 H 5.588465 5.058350 4.410058 4.623098 5.347284 21 S 3.480363 4.245479 4.824123 4.538689 3.698173 22 S 3.827989 5.018253 5.426748 4.641905 3.519344 23 S 5.091964 6.076179 6.021345 4.987961 4.296599 24 S 4.690571 5.392475 4.883710 3.686011 3.522624 25 S 4.580475 4.790886 4.148744 3.427971 3.746009 26 Sc 2.537987 2.523170 2.523702 2.542592 2.546137 6 7 8 9 10 6 C 0.000000 7 C 1.420343 0.000000 8 C 2.300693 1.421395 0.000000 9 C 2.301060 2.299904 1.422668 0.000000 10 C 1.421405 2.297984 2.299883 1.421308 0.000000 11 H 5.330307 4.605034 4.399407 5.048661 5.577607 12 H 4.878421 4.026323 3.020173 3.516180 4.630870 13 H 4.876317 4.765217 3.711727 3.057079 3.942915 14 H 5.326810 5.629323 5.183220 4.540041 4.645715 15 H 5.599052 5.554517 5.508431 5.531773 5.591309 16 H 1.089608 2.241507 3.353201 3.353514 2.242368 17 H 2.241103 1.090306 2.242637 3.353829 3.351695 18 H 3.352826 2.241472 1.088962 2.244018 3.352944 19 H 3.353494 3.352594 2.243237 1.088865 2.241971 20 H 2.241947 3.351545 3.354039 2.243058 1.090361 21 S 3.429216 3.154140 4.005393 4.655300 4.363205 22 S 5.137957 5.102351 5.772263 6.185852 5.832475 23 S 5.284312 5.777847 6.522762 6.543487 5.815170 24 S 5.101124 5.781560 6.162305 5.782109 5.107471 25 S 3.380408 4.320601 4.658589 4.044635 3.167632 26 Sc 2.540581 2.537940 2.521984 2.520222 2.534620 11 12 13 14 15 11 H 0.000000 12 H 2.706357 0.000000 13 H 4.375123 2.705289 0.000000 14 H 4.367500 4.374359 2.705854 0.000000 15 H 2.696634 4.369037 4.367489 2.692159 0.000000 16 H 5.900135 5.822354 5.783750 5.838198 5.922872 17 H 4.622641 4.429986 5.619544 6.376856 5.871294 18 H 4.236356 2.490260 3.828235 5.620484 5.798770 19 H 5.440648 3.515294 2.494497 4.437468 5.840085 20 H 6.340558 5.438943 4.237998 4.629922 5.936721 21 S 3.292713 4.713524 5.672937 5.189117 3.726591 22 S 3.591636 5.749284 6.414893 5.096039 2.945357 23 S 5.215005 6.947323 6.856637 5.017381 3.622334 24 S 5.222259 6.391348 5.562157 3.356848 3.021345 25 S 5.274725 5.629726 4.562623 3.203266 3.833436 26 Sc 3.184920 3.174008 3.176385 3.188174 3.202365 16 17 18 19 20 16 H 0.000000 17 H 2.700536 0.000000 18 H 4.371130 2.701250 0.000000 19 H 4.371902 4.372733 2.704870 0.000000 20 H 2.701159 4.371019 4.373522 2.702898 0.000000 21 S 3.432301 2.915180 4.488082 5.553559 5.077370 22 S 5.008612 4.967087 6.214889 6.929887 6.312473 23 S 4.892331 5.881986 7.219252 7.254614 5.950445 24 S 4.956294 6.239555 6.904819 6.248029 4.995945 25 S 3.346147 5.013345 5.563833 4.560136 2.950320 26 Sc 3.179392 3.197485 3.180751 3.177480 3.191997 21 22 23 24 25 21 S 0.000000 22 S 2.055206 0.000000 23 S 3.288113 2.051624 0.000000 24 S 4.123189 3.334891 2.052051 0.000000 25 S 3.857918 4.144496 3.287702 2.055130 0.000000 26 Sc 2.632460 3.754288 4.276453 3.724883 2.627600 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749096 2.232319 -1.300245 2 6 0 -2.074162 2.186276 -0.794193 3 6 0 -2.004365 2.269072 0.628044 4 6 0 -0.636085 2.370411 0.992495 5 6 0 0.139853 2.342126 -0.196157 6 6 0 -1.728646 -2.359445 0.176564 7 6 0 -2.279166 -1.859908 -1.033711 8 6 0 -3.218845 -0.845016 -0.706047 9 6 0 -3.254604 -0.722110 0.710851 10 6 0 -2.336588 -1.660914 1.254920 11 1 0 -0.456142 2.159692 -2.347384 12 1 0 -2.984397 2.088625 -1.384447 13 1 0 -2.851238 2.247840 1.312868 14 1 0 -0.241458 2.416719 2.007257 15 1 0 1.224898 2.378049 -0.250181 16 1 0 -0.943256 -3.109926 0.261338 17 1 0 -2.010320 -2.182970 -2.039753 18 1 0 -3.804501 -0.262512 -1.415648 19 1 0 -3.872425 -0.027789 1.278162 20 1 0 -2.118388 -1.804598 2.313518 21 16 0 0.611468 -0.919106 -1.874975 22 16 0 2.395387 0.081810 -1.675793 23 16 0 3.254935 -0.606398 0.055307 24 16 0 2.354854 0.319042 1.650402 25 16 0 0.587046 -0.677384 1.975285 26 21 0 -0.969124 0.057742 -0.010212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4598825 0.2689968 0.2634756 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2148.3470866416 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69171. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.97D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000666 -0.000062 -0.000431 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16708800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 765 241. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 575 501. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69157275 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69171. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082669 0.000078160 -0.000049315 2 6 -0.000164304 -0.000039395 0.000164866 3 6 -0.000090095 -0.000110361 -0.000127953 4 6 0.000036063 0.000106278 -0.000075199 5 6 -0.000083259 0.000074555 -0.000099906 6 6 -0.000190517 -0.000103590 -0.000036553 7 6 -0.000171166 0.000011217 -0.000034813 8 6 0.000005820 0.000074220 -0.000088034 9 6 -0.000018893 0.000081506 -0.000063920 10 6 -0.000207357 -0.000002065 -0.000079879 11 1 0.000038141 -0.000070742 0.000002093 12 1 0.000008025 0.000036667 -0.000039135 13 1 0.000003086 0.000063839 -0.000008178 14 1 0.000047765 -0.000042841 -0.000023248 15 1 0.000016835 -0.000114854 0.000004724 16 1 0.000063733 0.000066662 0.000011841 17 1 0.000106153 0.000025617 0.000021829 18 1 -0.000050960 -0.000026780 0.000020844 19 1 -0.000032189 0.000001548 -0.000001968 20 1 0.000097927 0.000041553 -0.000000895 21 16 0.000383022 0.000205494 0.000255460 22 16 -0.000253337 -0.000233172 0.000020599 23 16 0.000006644 0.000003213 0.000001661 24 16 -0.000264809 -0.000196192 0.000056998 25 16 0.000449528 0.000243867 -0.000272220 26 21 0.000346812 -0.000174403 0.000440300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449528 RMS 0.000140303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325864 RMS 0.000046609 Search for a local minimum. Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.23D-05 DEPred=-7.08D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 1.1063D+00 1.3484D-01 Trust test= 1.74D+00 RLast= 4.49D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00362 0.00794 0.01573 0.01750 0.01822 Eigenvalues --- 0.02403 0.02439 0.02445 0.02470 0.02507 Eigenvalues --- 0.02522 0.02609 0.02661 0.02683 0.02715 Eigenvalues --- 0.02748 0.03047 0.03256 0.03289 0.03328 Eigenvalues --- 0.03359 0.03384 0.03406 0.03415 0.03465 Eigenvalues --- 0.03859 0.04627 0.05135 0.05147 0.05545 Eigenvalues --- 0.06853 0.07287 0.07383 0.07557 0.07600 Eigenvalues --- 0.07722 0.07790 0.07996 0.08634 0.09440 Eigenvalues --- 0.09909 0.14756 0.16302 0.18040 0.18265 Eigenvalues --- 0.18358 0.18765 0.23225 0.26720 0.28806 Eigenvalues --- 0.29013 0.29368 0.29422 0.30600 0.30790 Eigenvalues --- 0.31525 0.31855 0.32512 0.32774 0.34929 Eigenvalues --- 0.34943 0.34954 0.34981 0.35016 0.35026 Eigenvalues --- 0.35141 0.35148 0.35154 0.35159 0.35175 Eigenvalues --- 0.35458 0.36412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.55411755D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.17478 -1.40719 -0.25026 0.75351 -0.23252 RFO-DIIS coefs: -0.03832 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00236512 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68182 0.00007 0.00009 0.00001 0.00010 2.68191 R2 2.68667 0.00000 0.00008 0.00005 0.00014 2.68681 R3 2.05937 0.00001 0.00007 -0.00002 0.00005 2.05941 R4 4.79610 -0.00001 -0.00054 -0.00004 -0.00057 4.79553 R5 2.69542 -0.00010 -0.00049 0.00004 -0.00045 2.69497 R6 2.05838 0.00000 -0.00005 -0.00000 -0.00005 2.05833 R7 4.76810 0.00006 0.00244 0.00035 0.00279 4.77089 R8 2.68267 0.00008 0.00026 -0.00005 0.00023 2.68289 R9 2.05853 0.00001 -0.00001 0.00001 0.00000 2.05853 R10 4.76911 0.00004 0.00160 0.00015 0.00175 4.77086 R11 2.68299 -0.00001 0.00001 0.00000 0.00001 2.68300 R12 2.05938 -0.00000 0.00007 -0.00004 0.00004 2.05942 R13 4.80480 -0.00003 -0.00156 0.00016 -0.00141 4.80339 R14 2.05410 0.00001 0.00009 0.00002 0.00011 2.05421 R15 4.81150 -0.00006 -0.00302 0.00023 -0.00279 4.80871 R16 2.68406 -0.00001 0.00000 0.00006 0.00007 2.68413 R17 2.68607 0.00002 -0.00017 0.00012 -0.00006 2.68600 R18 2.05906 0.00001 0.00007 -0.00001 0.00006 2.05912 R19 4.80100 -0.00001 -0.00067 0.00006 -0.00061 4.80039 R20 2.68605 0.00001 -0.00003 -0.00003 -0.00006 2.68599 R21 2.06038 0.00001 0.00005 -0.00001 0.00005 2.06043 R22 4.79601 0.00000 -0.00038 0.00007 -0.00031 4.79570 R23 2.68845 -0.00002 0.00010 -0.00005 0.00005 2.68850 R24 2.05784 0.00000 -0.00003 -0.00001 -0.00004 2.05780 R25 4.76586 0.00007 0.00096 0.00051 0.00147 4.76733 R26 2.68588 0.00002 -0.00004 0.00001 -0.00002 2.68586 R27 2.05766 0.00001 0.00002 -0.00000 0.00001 2.05767 R28 4.76253 0.00005 0.00087 0.00033 0.00120 4.76373 R29 2.06048 0.00001 0.00003 -0.00001 0.00002 2.06051 R30 4.78974 -0.00002 0.00004 -0.00029 -0.00025 4.78949 R31 3.88378 -0.00033 -0.00109 -0.00017 -0.00126 3.88252 R32 4.97463 -0.00007 -0.00109 0.00053 -0.00057 4.97406 R33 3.87701 -0.00004 -0.00093 0.00035 -0.00058 3.87643 R34 3.87781 -0.00002 -0.00086 0.00035 -0.00051 3.87730 R35 3.88363 -0.00033 -0.00078 -0.00027 -0.00105 3.88258 R36 4.96544 -0.00004 -0.00056 0.00012 -0.00044 4.96501 A1 1.88535 0.00001 -0.00007 0.00003 -0.00004 1.88531 A2 2.20368 0.00001 0.00032 -0.00009 0.00024 2.20392 A3 2.19354 -0.00002 -0.00025 0.00005 -0.00020 2.19334 A4 2.04273 -0.00003 0.00008 -0.00033 -0.00026 2.04247 A5 1.88387 -0.00001 0.00013 -0.00002 0.00011 1.88398 A6 2.20177 -0.00000 -0.00034 0.00005 -0.00029 2.20147 A7 2.19743 0.00001 0.00021 -0.00003 0.00019 2.19762 A8 2.04735 0.00003 0.00149 0.00018 0.00167 2.04902 A9 1.88314 0.00001 0.00002 -0.00001 0.00001 1.88315 A10 2.19899 -0.00004 0.00018 -0.00000 0.00017 2.19915 A11 2.20101 0.00002 -0.00019 0.00002 -0.00017 2.20084 A12 2.04972 0.00003 0.00120 0.00015 0.00135 2.05106 A13 1.88641 -0.00000 -0.00006 0.00006 0.00001 1.88642 A14 2.20323 -0.00001 0.00046 -0.00011 0.00035 2.20358 A15 2.19262 0.00001 -0.00040 0.00003 -0.00036 2.19226 A16 2.04126 -0.00003 -0.00025 -0.00034 -0.00058 2.04068 A17 1.88597 -0.00002 -0.00003 -0.00006 -0.00009 1.88588 A18 2.19951 0.00003 0.00007 0.00005 0.00013 2.19964 A19 2.19752 -0.00002 -0.00003 -0.00001 -0.00005 2.19748 A20 2.05789 -0.00006 -0.00082 -0.00061 -0.00144 2.05645 A21 1.88371 -0.00002 0.00009 -0.00006 0.00004 1.88375 A22 2.19927 0.00001 -0.00002 -0.00004 -0.00005 2.19923 A23 2.19907 0.00001 -0.00008 0.00005 -0.00004 2.19903 A24 2.03258 -0.00005 -0.00037 -0.00060 -0.00097 2.03160 A25 1.88697 0.00002 -0.00005 0.00001 -0.00004 1.88693 A26 2.19748 -0.00001 -0.00045 0.00004 -0.00041 2.19707 A27 2.19849 -0.00001 0.00050 -0.00006 0.00044 2.19893 A28 2.05863 -0.00004 -0.00022 -0.00051 -0.00073 2.05791 A29 1.88377 -0.00000 -0.00002 0.00004 0.00001 1.88378 A30 2.19847 0.00001 -0.00000 0.00004 0.00003 2.19851 A31 2.20094 -0.00001 0.00003 -0.00008 -0.00005 2.20089 A32 2.05790 0.00003 0.00099 0.00021 0.00119 2.05909 A33 1.88383 -0.00000 -0.00001 0.00001 0.00000 1.88383 A34 2.19969 -0.00002 0.00008 -0.00008 -0.00001 2.19968 A35 2.19966 0.00002 -0.00007 0.00008 0.00001 2.19967 A36 2.05590 0.00001 0.00089 0.00006 0.00094 2.05685 A37 1.88646 0.00001 -0.00001 0.00000 -0.00001 1.88645 A38 2.19716 -0.00000 -0.00046 0.00003 -0.00043 2.19673 A39 2.19931 -0.00001 0.00048 -0.00004 0.00044 2.19975 A40 2.05555 -0.00005 0.00032 -0.00065 -0.00033 2.05522 A41 1.84605 0.00014 -0.00086 0.00149 0.00062 1.84668 A42 1.85674 0.00000 0.00039 -0.00013 0.00026 1.85701 A43 1.89740 -0.00004 -0.00209 0.00054 -0.00154 1.89586 A44 1.85618 -0.00004 0.00062 -0.00028 0.00035 1.85653 A45 1.82796 0.00013 -0.00215 0.00098 -0.00118 1.82678 A46 0.94388 -0.00001 -0.00014 -0.00001 -0.00015 0.94373 A47 0.93945 -0.00000 0.00023 -0.00003 0.00020 0.93965 A48 2.64347 -0.00003 -0.00321 -0.00023 -0.00346 2.64001 A49 2.07964 -0.00003 -0.00352 -0.00025 -0.00378 2.07586 A50 1.81707 -0.00004 -0.00423 -0.00021 -0.00445 1.81263 A51 2.08194 -0.00005 -0.00383 -0.00021 -0.00405 2.07789 A52 2.64974 -0.00004 -0.00374 -0.00021 -0.00396 2.64579 A53 1.47649 0.00005 0.00216 0.00025 0.00242 1.47890 A54 2.18028 -0.00004 0.00296 -0.00014 0.00282 2.18311 A55 0.94294 -0.00000 -0.00012 -0.00006 -0.00018 0.94276 A56 0.94121 0.00002 0.00008 -0.00004 0.00004 0.94125 A57 2.33857 -0.00004 -0.00385 -0.00003 -0.00389 2.33468 A58 1.86089 -0.00003 -0.00345 0.00003 -0.00342 1.85747 A59 1.39547 -0.00004 -0.00379 0.00002 -0.00376 1.39170 A60 1.52355 -0.00006 -0.00358 -0.00013 -0.00371 1.51984 A61 2.08383 -0.00005 -0.00347 -0.00016 -0.00363 2.08020 A62 1.93467 0.00009 0.00288 0.00044 0.00332 1.93799 A63 2.38937 -0.00001 0.00048 -0.00003 0.00046 2.38983 A64 0.94097 0.00002 0.00019 -0.00003 0.00016 0.94113 A65 2.33566 -0.00001 -0.00233 0.00016 -0.00218 2.33348 A66 2.15594 -0.00003 -0.00284 0.00025 -0.00260 2.15334 A67 1.58830 -0.00003 -0.00281 0.00029 -0.00252 1.58579 A68 1.39670 -0.00002 -0.00243 0.00020 -0.00223 1.39447 A69 1.81996 -0.00002 -0.00182 0.00006 -0.00176 1.81820 A70 2.41976 0.00004 0.00194 0.00022 0.00215 2.42192 A71 1.87233 0.00004 -0.00022 0.00006 -0.00015 1.87217 A72 2.63739 0.00002 0.00062 0.00028 0.00090 2.63829 A73 2.72363 -0.00001 -0.00272 0.00023 -0.00249 2.72114 A74 2.15464 -0.00001 -0.00262 0.00028 -0.00234 2.15230 A75 1.86232 0.00000 -0.00148 0.00036 -0.00112 1.86119 A76 2.08355 0.00001 0.00007 0.00027 0.00034 2.08389 A77 2.13914 -0.00001 0.00036 -0.00019 0.00017 2.13930 A78 1.44940 -0.00001 0.00090 0.00001 0.00091 1.45031 A79 2.63271 -0.00003 -0.00304 -0.00031 -0.00336 2.62935 A80 2.33165 -0.00003 -0.00384 -0.00007 -0.00392 2.32773 A81 2.33714 -0.00001 -0.00233 0.00015 -0.00218 2.33496 A82 2.64624 0.00002 0.00068 0.00027 0.00094 2.64718 A83 1.59048 -0.00001 0.00050 -0.00008 0.00042 1.59090 A84 1.61906 -0.00004 0.00249 -0.00012 0.00237 1.62143 A85 0.94349 0.00000 -0.00005 -0.00005 -0.00010 0.94339 A86 0.94400 0.00001 -0.00006 -0.00002 -0.00008 0.94392 A87 1.44902 -0.00001 0.00003 -0.00019 -0.00015 1.44887 A88 1.42561 0.00007 0.00144 0.00028 0.00173 1.42733 A89 0.94403 -0.00001 -0.00004 -0.00004 -0.00009 0.94394 A90 0.94030 -0.00000 0.00004 0.00004 0.00007 0.94038 A91 1.31178 0.00003 0.00120 -0.00007 0.00114 1.31292 A92 1.98127 0.00006 0.00165 0.00021 0.00187 1.98314 A93 0.94434 -0.00001 -0.00010 -0.00003 -0.00012 0.94422 A94 1.77964 0.00005 0.00178 -0.00000 0.00178 1.78142 A95 2.26093 0.00009 0.00057 0.00051 0.00108 2.26202 A96 2.25537 0.00002 0.00110 -0.00012 0.00098 2.25635 A97 1.80731 0.00011 -0.00015 0.00072 0.00058 1.80788 A98 2.01075 -0.00001 -0.00015 -0.00016 -0.00031 2.01044 A99 1.32085 0.00010 0.00048 0.00058 0.00107 1.32192 A100 1.64673 -0.00014 -0.00062 -0.00080 -0.00142 1.64531 A101 3.27978 -0.00002 -0.00377 -0.00007 -0.00385 3.27594 A102 3.07557 -0.00002 -0.00083 -0.00035 -0.00119 3.07438 D1 0.00085 0.00001 -0.00010 -0.00029 -0.00038 0.00047 D2 -3.12487 -0.00000 -0.00057 -0.00030 -0.00087 -3.12574 D3 3.10650 -0.00003 0.00014 -0.00043 -0.00029 3.10621 D4 -0.01923 -0.00004 -0.00033 -0.00045 -0.00078 -0.02001 D5 -0.00478 -0.00002 -0.00001 0.00024 0.00022 -0.00455 D6 3.11723 -0.00005 0.00031 -0.00062 -0.00031 3.11692 D7 -3.11068 0.00002 -0.00026 0.00038 0.00012 -3.11057 D8 0.01132 -0.00002 0.00006 -0.00048 -0.00041 0.01091 D9 -2.79479 0.00001 -0.00024 0.00007 -0.00017 -2.79496 D10 2.78067 -0.00002 -0.00030 0.00010 -0.00021 2.78047 D11 -0.74863 -0.00004 -0.00579 0.00035 -0.00540 -0.75403 D12 -0.83761 -0.00002 -0.00194 0.00052 -0.00142 -0.83902 D13 -1.38449 -0.00000 -0.00063 0.00060 -0.00003 -1.38452 D14 -1.93359 0.00002 0.00062 0.00073 0.00134 -1.93225 D15 -2.00967 0.00004 0.00360 0.00084 0.00442 -2.00525 D16 0.37844 0.00007 0.00192 0.00067 0.00259 0.38103 D17 1.97613 -0.00007 0.00245 -0.00013 0.00233 1.97846 D18 0.00339 0.00000 0.00017 0.00023 0.00040 0.00379 D19 -3.12819 -0.00001 -0.00050 -0.00007 -0.00058 -3.12876 D20 3.12916 0.00001 0.00063 0.00025 0.00088 3.13005 D21 -0.00241 -0.00000 -0.00004 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-1.83665 D77 2.78583 0.00000 0.00009 -0.00002 0.00007 2.78590 D78 -2.78555 -0.00001 0.00000 -0.00008 -0.00008 -2.78563 D79 0.86095 -0.00007 -0.00222 -0.00019 -0.00241 0.85854 D80 -0.80512 0.00008 -0.00139 0.00064 -0.00075 -0.80587 D81 -0.00554 0.00001 0.00030 0.00020 0.00050 -0.00504 D82 3.13231 0.00001 0.00102 0.00024 0.00126 3.13357 D83 -3.12445 0.00005 0.00015 0.00063 0.00078 -3.12367 D84 0.01340 0.00005 0.00086 0.00068 0.00154 0.01494 D85 0.92407 0.00004 0.00352 0.00008 0.00359 0.92766 D86 1.49651 0.00004 0.00257 0.00015 0.00272 1.49923 D87 2.04347 -0.00000 0.00086 0.00002 0.00088 2.04436 D88 2.07343 -0.00004 -0.00263 -0.00063 -0.00325 2.07019 D89 0.73844 0.00003 0.00584 -0.00028 0.00554 0.74398 D90 2.78660 -0.00001 0.00064 -0.00007 0.00057 2.78718 D91 -2.78654 -0.00000 0.00057 -0.00007 0.00050 -2.78604 D92 -0.38437 -0.00006 -0.00139 -0.00029 -0.00168 -0.38605 D93 -1.92544 0.00010 -0.00077 0.00070 -0.00007 -1.92550 D94 0.00042 -0.00000 -0.00024 0.00002 -0.00022 0.00020 D95 3.13697 -0.00000 0.00064 -0.00005 0.00058 3.13756 D96 -3.13742 -0.00001 -0.00096 -0.00002 -0.00099 -3.13841 D97 -0.00087 -0.00000 -0.00008 -0.00010 -0.00018 -0.00105 D98 -0.00292 0.00001 0.00041 -0.00008 0.00032 -0.00259 D99 0.38142 0.00002 0.00071 0.00015 0.00086 0.38228 D100 0.92364 -0.00001 0.00013 0.00003 0.00016 0.92380 D101 0.96945 -0.00002 -0.00158 -0.00029 -0.00188 0.96757 D102 0.27470 -0.00002 -0.00058 -0.00046 -0.00104 0.27366 D103 -2.78644 0.00001 0.00002 -0.00004 -0.00002 -2.78646 D104 2.79052 -0.00000 -0.00002 -0.00011 -0.00013 2.79039 D105 -1.52772 -0.00005 -0.00144 -0.00031 -0.00174 -1.52946 D106 2.90554 0.00005 -0.00249 0.00057 -0.00193 2.90362 D107 0.00485 -0.00000 0.00009 -0.00023 -0.00013 0.00472 D108 3.12318 -0.00004 0.00056 -0.00065 -0.00009 3.12308 D109 -3.13170 -0.00000 -0.00079 -0.00015 -0.00094 -3.13264 D110 -0.01337 -0.00004 -0.00032 -0.00058 -0.00090 -0.01427 D111 -0.93133 -0.00000 -0.00233 -0.00009 -0.00242 -0.93375 D112 -0.82050 0.00002 -0.00156 0.00028 -0.00128 -0.82178 D113 -0.25774 0.00000 -0.00148 0.00033 -0.00115 -0.25889 D114 0.07111 -0.00000 -0.00276 0.00005 -0.00271 0.06840 D115 -0.29227 -0.00003 -0.00445 -0.00033 -0.00478 -0.29705 D116 2.78849 0.00002 -0.00014 0.00010 -0.00004 2.78845 D117 -2.78955 0.00001 -0.00003 0.00012 0.00009 -2.78946 D118 -2.82621 -0.00006 -0.00261 -0.00015 -0.00276 -2.82897 D119 1.58415 0.00002 -0.00217 0.00035 -0.00182 1.58233 D120 -2.01162 -0.00004 -0.00524 -0.00024 -0.00546 -2.01708 D121 -1.93106 0.00000 -0.00269 0.00025 -0.00244 -1.93350 D122 -1.37966 -0.00002 -0.00284 0.00033 -0.00251 -1.38217 D123 -0.83438 -0.00001 -0.00400 0.00022 -0.00379 -0.83817 D124 -0.74903 -0.00005 -0.00876 -0.00015 -0.00894 -0.75797 D125 2.78604 0.00001 -0.00056 0.00007 -0.00049 2.78555 D126 -2.78790 0.00001 -0.00060 0.00002 -0.00058 -2.78847 D127 1.98232 -0.00006 -0.00304 -0.00009 -0.00313 1.97919 D128 0.44517 0.00004 -0.00261 0.00050 -0.00211 0.44306 D129 1.24176 0.00002 0.00146 -0.00089 0.00057 1.24233 D130 1.11970 0.00004 0.00143 0.00056 0.00199 1.12169 D131 1.46238 0.00001 0.00040 0.00030 0.00070 1.46307 D132 1.08092 -0.00004 -0.00130 -0.00018 -0.00149 1.07943 D133 0.41818 -0.00003 -0.00097 0.00015 -0.00081 0.41737 D134 0.56375 0.00002 0.00088 0.00050 0.00138 0.56513 D135 -2.47162 -0.00002 -0.00320 0.00027 -0.00292 -2.47454 D136 -3.03256 -0.00003 -0.00349 0.00023 -0.00326 -3.03582 D137 2.92286 0.00000 -0.00257 0.00040 -0.00217 2.92069 D138 -3.00184 0.00003 -0.00134 0.00045 -0.00088 -3.00273 D139 -2.38707 0.00002 -0.00190 0.00037 -0.00153 -2.38860 D140 -1.05695 0.00007 -0.00165 0.00065 -0.00100 -1.05795 D141 -1.37559 0.00005 0.00015 0.00117 0.00132 -1.37427 D142 1.39977 -0.00003 0.00125 -0.00041 0.00084 1.40061 D143 -1.27217 -0.00007 -0.00278 -0.00022 -0.00300 -1.27517 D144 -0.44442 0.00001 -0.00062 -0.00002 -0.00063 -0.44506 D145 -1.15465 0.00002 -0.00285 0.00012 -0.00273 -1.15737 D146 -1.45409 -0.00001 -0.00009 -0.00006 -0.00015 -1.45424 D147 -1.07046 -0.00003 0.00126 -0.00016 0.00110 -1.06935 D148 -0.52997 -0.00001 0.00102 -0.00014 0.00089 -0.52908 D149 2.50041 -0.00002 0.00196 -0.00031 0.00165 2.50206 D150 2.38545 -0.00006 0.00269 -0.00070 0.00199 2.38743 D151 2.97395 -0.00005 0.00376 -0.00081 0.00295 2.97690 D152 -2.91301 -0.00002 0.00258 -0.00049 0.00210 -2.91092 D153 3.07006 -0.00001 0.00167 -0.00026 0.00141 3.07147 D154 1.06427 -0.00003 0.00169 -0.00027 0.00142 1.06568 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.012424 0.001800 NO RMS Displacement 0.002367 0.001200 NO Predicted change in Energy=-3.428861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693094 2.011874 -1.588622 2 6 0 -2.019290 2.032489 -1.083719 3 6 0 -1.953206 2.310161 0.313542 4 6 0 -0.585983 2.464685 0.663467 5 6 0 0.192977 2.275215 -0.508329 6 6 0 -1.666984 -2.334360 0.499248 7 6 0 -2.211901 -2.005122 -0.770456 8 6 0 -3.154287 -0.956755 -0.588502 9 6 0 -3.196864 -0.641804 0.798239 10 6 0 -2.280537 -1.496158 1.469439 11 1 0 -0.397236 1.796490 -2.615136 12 1 0 -2.927743 1.852686 -1.657124 13 1 0 -2.801643 2.381650 0.993010 14 1 0 -0.193619 2.651296 1.662910 15 1 0 1.278137 2.306018 -0.564365 16 1 0 -0.880946 -3.064709 0.689115 17 1 0 -1.937137 -2.461719 -1.721688 18 1 0 -3.737782 -0.477973 -1.373416 19 1 0 -3.818553 0.121943 1.262818 20 1 0 -2.066831 -1.494076 2.538663 21 16 0 0.686450 -1.185546 -1.713506 22 16 0 2.466497 -0.161816 -1.646121 23 16 0 3.318627 -0.600615 0.167502 24 16 0 2.404733 0.533676 1.612486 25 16 0 0.639397 -0.415748 2.063550 26 21 0 -0.907669 0.035322 -0.011587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419208 0.000000 3 C 2.301105 1.426115 0.000000 4 C 2.299656 2.300830 1.419727 0.000000 5 C 1.421796 2.298721 2.298433 1.419783 0.000000 6 C 4.919087 4.658248 4.657036 4.922029 5.071770 7 C 4.371776 4.054323 4.456864 4.967788 4.916649 8 C 3.983776 3.235589 3.595694 4.457562 4.653626 9 C 4.359814 3.475671 3.239709 4.060189 4.659093 10 C 4.917114 4.363280 3.991404 4.382851 4.924743 11 H 1.089795 2.243211 3.355899 3.351321 2.239680 12 H 2.241359 1.089223 2.245557 3.353136 3.352186 13 H 3.353735 2.246506 1.089327 2.241572 3.351582 14 H 3.351238 3.355587 2.243505 1.089798 2.237224 15 H 2.240842 3.349265 3.348479 2.237787 1.087042 16 H 5.567322 5.515451 5.493635 5.537316 5.576915 17 H 4.645254 4.540007 5.187798 5.637733 5.333683 18 H 3.939008 3.056070 3.715404 4.768854 4.876402 19 H 4.633686 3.520478 3.028026 4.036975 4.885275 20 H 5.586889 5.055746 4.408661 4.623966 5.347752 21 S 3.484571 4.251284 4.826662 4.537982 3.697680 22 S 3.835525 5.025292 5.429984 4.642235 3.521731 23 S 5.099311 6.082117 6.023799 4.988790 4.300794 24 S 4.693474 5.393324 4.882088 3.684266 3.524582 25 S 4.583366 4.792471 4.149059 3.429093 3.749018 26 Sc 2.537684 2.524647 2.524628 2.541847 2.544660 6 7 8 9 10 6 C 0.000000 7 C 1.420380 0.000000 8 C 2.300666 1.421362 0.000000 9 C 2.301016 2.299911 1.422694 0.000000 10 C 1.421372 2.298017 2.299895 1.421297 0.000000 11 H 5.326873 4.598708 4.391917 5.043246 5.574237 12 H 4.875531 4.022597 3.014337 3.510515 4.626989 13 H 4.875654 4.764595 3.710860 3.055390 3.941565 14 H 5.327446 5.628228 5.181934 4.540004 4.646938 15 H 5.598046 5.550564 5.503876 5.529193 5.590801 16 H 1.089640 2.241543 3.353186 3.353484 2.242345 17 H 2.240928 1.090330 2.242874 3.353958 3.351645 18 H 3.352797 2.241440 1.088939 2.243996 3.352923 19 H 3.353463 3.352601 2.243262 1.088871 2.241972 20 H 2.241689 3.351489 3.354167 2.243305 1.090374 21 S 3.428514 3.156182 4.008645 4.656677 4.362411 22 S 5.138893 5.104113 5.774400 6.186998 5.832796 23 S 5.288879 5.782659 6.526637 6.546078 5.817875 24 S 5.103314 5.782492 6.161853 5.781232 5.108076 25 S 3.383416 4.322915 4.660268 4.045863 3.169584 26 Sc 2.540257 2.537777 2.522764 2.520859 2.534489 11 12 13 14 15 11 H 0.000000 12 H 2.706365 0.000000 13 H 4.375192 2.705348 0.000000 14 H 4.367360 4.374452 2.706153 0.000000 15 H 2.696693 4.369102 4.367579 2.691846 0.000000 16 H 5.897738 5.820222 5.783101 5.838956 5.922631 17 H 4.615397 4.427139 5.619179 6.374816 5.865892 18 H 4.227802 2.483672 3.828024 5.618958 5.793498 19 H 5.435812 3.509284 2.492624 4.438225 5.838238 20 H 6.338535 5.435679 4.236773 4.632491 5.937870 21 S 3.298462 4.721908 5.675994 5.186142 3.723122 22 S 3.602072 5.758139 6.417752 5.093084 2.944928 23 S 5.224636 6.954500 6.858066 5.014682 3.625981 24 S 5.226712 6.392607 5.559236 3.352356 3.024747 25 S 5.278135 5.631490 4.562044 3.203308 3.836917 26 Sc 3.184450 3.176680 3.178302 3.187024 3.199901 16 17 18 19 20 16 H 0.000000 17 H 2.700205 0.000000 18 H 4.371127 2.701641 0.000000 19 H 4.371890 4.372907 2.704839 0.000000 20 H 2.700748 4.370783 4.373661 2.703300 0.000000 21 S 3.429369 2.917514 4.493345 5.555455 5.075105 22 S 5.008541 4.968627 6.218312 6.931399 6.311766 23 S 4.896963 5.886917 7.223737 7.256799 5.951792 24 S 4.959504 6.240268 6.904313 6.246685 4.996445 25 S 3.349255 5.015232 5.565636 4.561096 2.951642 26 Sc 3.178348 3.196789 3.182388 3.178813 3.191628 21 22 23 24 25 21 S 0.000000 22 S 2.054539 0.000000 23 S 3.287658 2.051316 0.000000 24 S 4.119521 3.332574 2.051779 0.000000 25 S 3.854991 4.142998 3.287468 2.054574 0.000000 26 Sc 2.632159 3.754406 4.277624 3.722630 2.627369 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758296 2.226031 -1.309515 2 6 0 -2.081686 2.180251 -0.798934 3 6 0 -2.007497 2.268207 0.622531 4 6 0 -0.638113 2.373013 0.982290 5 6 0 0.134116 2.341364 -0.208695 6 6 0 -1.728686 -2.359642 0.182921 7 6 0 -2.279906 -1.862730 -1.028160 8 6 0 -3.219386 -0.847174 -0.702133 9 6 0 -3.253847 -0.720750 0.714513 10 6 0 -2.335431 -1.658281 1.260071 11 1 0 -0.468418 2.149759 -2.357277 12 1 0 -2.993569 2.079836 -1.386126 13 1 0 -2.852094 2.248953 1.310222 14 1 0 -0.239980 2.423663 1.995495 15 1 0 1.219009 2.378237 -0.266214 16 1 0 -0.942951 -3.109679 0.268831 17 1 0 -2.011148 -2.188103 -2.033506 18 1 0 -3.806275 -0.266957 -1.412554 19 1 0 -3.871614 -0.025444 1.280689 20 1 0 -2.115907 -1.799652 2.318720 21 16 0 0.614752 -0.927325 -1.869267 22 16 0 2.396991 0.076256 -1.675414 23 16 0 3.258180 -0.602406 0.058273 24 16 0 2.354218 0.329106 1.647278 25 16 0 0.589645 -0.670293 1.977064 26 21 0 -0.967869 0.056297 -0.010217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4603140 0.2688530 0.2632990 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2148.3415216904 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69175. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.97D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001907 -0.000094 -0.000541 Ang= 0.23 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16708800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 878 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 819. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1398 702. Error on total polarization charges = 0.02603 SCF Done: E(RMN15L) = -3138.69158559 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69175. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056696 0.000081094 -0.000052856 2 6 -0.000055990 -0.000015236 0.000048970 3 6 0.000025933 -0.000023380 -0.000027587 4 6 0.000088456 0.000110685 -0.000092306 5 6 -0.000036254 0.000108642 -0.000083735 6 6 -0.000079801 -0.000091200 -0.000040090 7 6 -0.000105697 -0.000051718 -0.000029835 8 6 0.000014707 0.000016907 -0.000060394 9 6 -0.000031975 0.000006485 -0.000082283 10 6 -0.000162857 -0.000053089 -0.000051133 11 1 0.000004952 -0.000058380 0.000001683 12 1 0.000008020 0.000011253 -0.000015849 13 1 0.000008165 0.000036847 -0.000016090 14 1 0.000009968 -0.000034826 -0.000020759 15 1 -0.000012517 -0.000102770 0.000000607 16 1 0.000043946 0.000063553 0.000010204 17 1 0.000056567 0.000035093 0.000015017 18 1 -0.000021384 -0.000017487 0.000018135 19 1 -0.000007359 0.000008287 -0.000015777 20 1 0.000060886 0.000067514 -0.000000268 21 16 0.000168144 0.000093556 0.000196279 22 16 -0.000068941 -0.000160033 -0.000140791 23 16 0.000001890 -0.000014681 0.000004787 24 16 -0.000088571 -0.000082392 0.000186686 25 16 0.000266761 0.000200549 -0.000203166 26 21 -0.000030350 -0.000135275 0.000450552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450552 RMS 0.000096930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185858 RMS 0.000036778 Search for a local minimum. Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -1.28D-05 DEPred=-3.43D-06 R= 3.74D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 1.1063D+00 1.1120D-01 Trust test= 3.74D+00 RLast= 3.71D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00298 0.00754 0.01562 0.01755 0.01793 Eigenvalues --- 0.02416 0.02438 0.02448 0.02459 0.02473 Eigenvalues --- 0.02522 0.02610 0.02662 0.02687 0.02716 Eigenvalues --- 0.02749 0.03031 0.03235 0.03284 0.03302 Eigenvalues --- 0.03328 0.03362 0.03390 0.03409 0.03455 Eigenvalues --- 0.03874 0.04576 0.04942 0.05139 0.05151 Eigenvalues --- 0.06598 0.06958 0.07296 0.07501 0.07603 Eigenvalues --- 0.07706 0.07786 0.08054 0.08402 0.09046 Eigenvalues --- 0.09552 0.14775 0.15897 0.17862 0.18256 Eigenvalues --- 0.18406 0.18782 0.25205 0.26886 0.28287 Eigenvalues --- 0.29029 0.29374 0.29444 0.30652 0.30860 Eigenvalues --- 0.31320 0.31752 0.32713 0.33044 0.34870 Eigenvalues --- 0.34929 0.34948 0.34988 0.35017 0.35030 Eigenvalues --- 0.35089 0.35148 0.35155 0.35165 0.35178 Eigenvalues --- 0.35368 0.36692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.47047660D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.97812 -0.54241 -1.25167 1.00605 -0.19390 RFO-DIIS coefs: -0.08526 0.08907 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00233723 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 0.00001 0.00017 -0.00009 0.00008 2.68199 R2 2.68681 0.00000 0.00005 0.00006 0.00012 2.68692 R3 2.05941 -0.00000 0.00006 -0.00003 0.00003 2.05944 R4 4.79553 0.00002 0.00003 0.00019 0.00021 4.79574 R5 2.69497 -0.00004 -0.00052 0.00016 -0.00036 2.69461 R6 2.05833 -0.00000 -0.00002 -0.00002 -0.00004 2.05829 R7 4.77089 0.00005 0.00270 -0.00003 0.00268 4.77357 R8 2.68289 0.00002 0.00030 -0.00010 0.00020 2.68310 R9 2.05853 -0.00000 0.00002 -0.00001 0.00001 2.05854 R10 4.77086 0.00003 0.00172 -0.00005 0.00166 4.77252 R11 2.68300 -0.00003 -0.00003 0.00001 -0.00001 2.68300 R12 2.05942 -0.00001 0.00004 -0.00003 0.00001 2.05943 R13 4.80339 0.00002 -0.00097 0.00036 -0.00062 4.80278 R14 2.05421 -0.00002 0.00005 0.00004 0.00009 2.05430 R15 4.80871 -0.00000 -0.00281 0.00092 -0.00190 4.80681 R16 2.68413 -0.00001 0.00008 0.00003 0.00011 2.68424 R17 2.68600 0.00002 -0.00005 0.00009 0.00003 2.68604 R18 2.05912 -0.00000 0.00007 -0.00003 0.00004 2.05917 R19 4.80039 -0.00001 -0.00030 -0.00048 -0.00078 4.79961 R20 2.68599 -0.00000 -0.00007 -0.00002 -0.00009 2.68590 R21 2.06043 -0.00000 0.00005 -0.00002 0.00004 2.06046 R22 4.79570 0.00003 0.00027 0.00019 0.00046 4.79617 R23 2.68850 -0.00004 0.00006 -0.00009 -0.00002 2.68848 R24 2.05780 -0.00001 -0.00002 -0.00001 -0.00004 2.05776 R25 4.76733 0.00006 0.00181 0.00021 0.00203 4.76936 R26 2.68586 0.00001 0.00000 0.00001 0.00002 2.68588 R27 2.05767 -0.00001 0.00002 -0.00002 0.00000 2.05767 R28 4.76373 0.00004 0.00137 0.00006 0.00143 4.76516 R29 2.06051 0.00000 0.00004 -0.00000 0.00003 2.06054 R30 4.78949 -0.00001 -0.00009 -0.00023 -0.00032 4.78917 R31 3.88252 -0.00012 -0.00208 0.00059 -0.00149 3.88103 R32 4.97406 -0.00003 -0.00055 0.00016 -0.00039 4.97367 R33 3.87643 0.00008 -0.00064 0.00053 -0.00012 3.87631 R34 3.87730 0.00010 -0.00054 0.00053 -0.00001 3.87729 R35 3.88258 -0.00014 -0.00187 0.00051 -0.00137 3.88122 R36 4.96501 -0.00000 -0.00004 0.00012 0.00007 4.96508 A1 1.88531 0.00001 -0.00007 0.00003 -0.00003 1.88528 A2 2.20392 0.00001 0.00033 -0.00019 0.00014 2.20406 A3 2.19334 -0.00002 -0.00030 0.00016 -0.00014 2.19321 A4 2.04247 -0.00002 -0.00062 -0.00009 -0.00070 2.04177 A5 1.88398 -0.00001 0.00011 -0.00001 0.00010 1.88409 A6 2.20147 -0.00001 -0.00036 0.00012 -0.00025 2.20123 A7 2.19762 0.00002 0.00026 -0.00010 0.00015 2.19777 A8 2.04902 0.00001 0.00163 -0.00015 0.00148 2.05050 A9 1.88315 0.00001 0.00002 -0.00004 -0.00001 1.88314 A10 2.19915 -0.00003 0.00019 -0.00004 0.00014 2.19929 A11 2.20084 0.00002 -0.00020 0.00008 -0.00012 2.20072 A12 2.05106 0.00000 0.00141 -0.00014 0.00127 2.05234 A13 1.88642 -0.00000 -0.00005 0.00007 0.00002 1.88644 A14 2.20358 -0.00002 0.00047 -0.00024 0.00023 2.20381 A15 2.19226 0.00002 -0.00046 0.00018 -0.00028 2.19198 A16 2.04068 -0.00003 -0.00090 -0.00012 -0.00102 2.03966 A17 1.88588 -0.00000 -0.00003 -0.00005 -0.00008 1.88580 A18 2.19964 0.00003 0.00008 0.00001 0.00009 2.19973 A19 2.19748 -0.00002 -0.00007 0.00003 -0.00004 2.19744 A20 2.05645 -0.00005 -0.00208 -0.00021 -0.00229 2.05417 A21 1.88375 -0.00002 0.00006 -0.00006 0.00000 1.88375 A22 2.19923 0.00000 -0.00007 -0.00001 -0.00009 2.19914 A23 2.19903 0.00002 -0.00007 0.00008 0.00000 2.19903 A24 2.03160 -0.00005 -0.00167 -0.00022 -0.00188 2.02972 A25 1.88693 0.00002 -0.00005 0.00003 -0.00002 1.88691 A26 2.19707 -0.00001 -0.00059 0.00022 -0.00037 2.19670 A27 2.19893 -0.00001 0.00061 -0.00026 0.00036 2.19929 A28 2.05791 -0.00003 -0.00131 -0.00003 -0.00134 2.05656 A29 1.88378 0.00000 0.00003 0.00001 0.00003 1.88382 A30 2.19851 0.00000 0.00015 -0.00004 0.00011 2.19861 A31 2.20089 -0.00000 -0.00017 0.00003 -0.00014 2.20075 A32 2.05909 0.00001 0.00126 -0.00004 0.00122 2.06031 A33 1.88383 0.00000 0.00001 0.00003 0.00003 1.88386 A34 2.19968 -0.00001 -0.00007 -0.00006 -0.00013 2.19955 A35 2.19967 0.00001 0.00007 0.00003 0.00010 2.19976 A36 2.05685 -0.00000 0.00091 -0.00015 0.00076 2.05761 A37 1.88645 -0.00000 -0.00004 -0.00001 -0.00005 1.88640 A38 2.19673 -0.00000 -0.00062 0.00023 -0.00038 2.19635 A39 2.19975 0.00000 0.00064 -0.00023 0.00041 2.20015 A40 2.05522 -0.00005 -0.00102 -0.00029 -0.00131 2.05391 A41 1.84668 0.00018 0.00148 0.00065 0.00213 1.84881 A42 1.85701 -0.00008 0.00001 -0.00013 -0.00012 1.85689 A43 1.89586 0.00013 -0.00168 0.00100 -0.00068 1.89518 A44 1.85653 -0.00012 0.00026 -0.00004 0.00022 1.85675 A45 1.82678 0.00019 0.00004 0.00058 0.00062 1.82740 A46 0.94373 -0.00001 -0.00021 -0.00001 -0.00021 0.94352 A47 0.93965 -0.00001 0.00010 -0.00006 0.00003 0.93968 A48 2.64001 -0.00002 -0.00300 -0.00011 -0.00311 2.63691 A49 2.07586 -0.00002 -0.00322 -0.00013 -0.00335 2.07251 A50 1.81263 -0.00002 -0.00375 -0.00015 -0.00390 1.80872 A51 2.07789 -0.00003 -0.00345 -0.00016 -0.00361 2.07428 A52 2.64579 -0.00003 -0.00340 -0.00015 -0.00355 2.64224 A53 1.47890 0.00005 0.00234 0.00007 0.00242 1.48133 A54 2.18311 -0.00004 0.00201 -0.00007 0.00194 2.18505 A55 0.94276 -0.00001 -0.00021 -0.00004 -0.00025 0.94251 A56 0.94125 -0.00000 0.00004 -0.00009 -0.00005 0.94120 A57 2.33468 -0.00001 -0.00320 0.00015 -0.00304 2.33164 A58 1.85747 -0.00001 -0.00273 0.00017 -0.00256 1.85492 A59 1.39170 -0.00001 -0.00300 0.00011 -0.00288 1.38882 A60 1.51984 -0.00002 -0.00309 -0.00006 -0.00314 1.51670 A61 2.08020 -0.00003 -0.00307 -0.00009 -0.00315 2.07705 A62 1.93799 0.00007 0.00331 0.00014 0.00346 1.94145 A63 2.38983 -0.00002 0.00051 -0.00022 0.00032 2.39014 A64 0.94113 -0.00001 0.00016 -0.00009 0.00007 0.94120 A65 2.33348 0.00001 -0.00166 0.00032 -0.00133 2.33215 A66 2.15334 0.00000 -0.00194 0.00044 -0.00150 2.15185 A67 1.58579 0.00001 -0.00180 0.00046 -0.00134 1.58445 A68 1.39447 0.00001 -0.00161 0.00031 -0.00130 1.39317 A69 1.81820 0.00000 -0.00133 0.00012 -0.00120 1.81700 A70 2.42192 0.00004 0.00201 0.00005 0.00206 2.42397 A71 1.87217 0.00001 0.00030 -0.00029 0.00002 1.87219 A72 2.63829 0.00003 0.00094 0.00033 0.00128 2.63957 A73 2.72114 0.00001 -0.00185 0.00041 -0.00144 2.71969 A74 2.15230 0.00001 -0.00165 0.00045 -0.00120 2.15110 A75 1.86119 0.00003 -0.00059 0.00049 -0.00010 1.86109 A76 2.08389 0.00002 0.00053 0.00035 0.00089 2.08478 A77 2.13930 -0.00001 -0.00017 -0.00019 -0.00036 2.13894 A78 1.45031 -0.00001 0.00092 -0.00017 0.00075 1.45107 A79 2.62935 -0.00002 -0.00297 -0.00026 -0.00322 2.62613 A80 2.32773 -0.00001 -0.00318 -0.00004 -0.00322 2.32451 A81 2.33496 0.00000 -0.00157 0.00019 -0.00137 2.33358 A82 2.64718 0.00002 0.00103 0.00030 0.00134 2.64852 A83 1.59090 0.00001 0.00013 -0.00006 0.00008 1.59098 A84 1.62143 -0.00004 0.00170 -0.00003 0.00167 1.62310 A85 0.94339 -0.00000 -0.00017 0.00004 -0.00013 0.94325 A86 0.94392 0.00000 -0.00013 0.00006 -0.00007 0.94385 A87 1.44887 -0.00003 -0.00020 -0.00024 -0.00044 1.44843 A88 1.42733 0.00006 0.00169 0.00013 0.00183 1.42916 A89 0.94394 -0.00001 -0.00016 -0.00004 -0.00021 0.94373 A90 0.94038 -0.00001 0.00001 0.00000 0.00001 0.94039 A91 1.31292 0.00000 0.00116 -0.00031 0.00085 1.31377 A92 1.98314 0.00005 0.00165 0.00013 0.00179 1.98493 A93 0.94422 -0.00001 -0.00017 -0.00000 -0.00017 0.94405 A94 1.78142 0.00001 0.00178 -0.00037 0.00141 1.78284 A95 2.26202 0.00008 0.00152 0.00030 0.00183 2.26385 A96 2.25635 -0.00001 0.00092 -0.00035 0.00057 2.25693 A97 1.80788 0.00010 0.00145 0.00040 0.00185 1.80973 A98 2.01044 -0.00003 -0.00040 -0.00015 -0.00055 2.00989 A99 1.32192 0.00009 0.00167 0.00032 0.00199 1.32391 A100 1.64531 -0.00010 -0.00269 -0.00004 -0.00272 1.64259 A101 3.27594 -0.00001 -0.00316 0.00006 -0.00309 3.27284 A102 3.07438 -0.00003 -0.00129 -0.00039 -0.00168 3.07270 D1 0.00047 0.00001 0.00009 -0.00027 -0.00018 0.00029 D2 -3.12574 0.00000 -0.00066 -0.00016 -0.00082 -3.12657 D3 3.10621 -0.00002 -0.00075 -0.00013 -0.00088 3.10533 D4 -0.02001 -0.00003 -0.00150 -0.00002 -0.00152 -0.02153 D5 -0.00455 -0.00001 -0.00043 0.00033 -0.00010 -0.00465 D6 3.11692 -0.00005 -0.00129 -0.00036 -0.00165 3.11527 D7 -3.11057 0.00002 0.00039 0.00020 0.00059 -3.10998 D8 0.01091 -0.00002 -0.00048 -0.00049 -0.00097 0.00994 D9 -2.79496 -0.00001 -0.00026 0.00017 -0.00009 -2.79505 D10 2.78047 -0.00002 -0.00033 0.00020 -0.00012 2.78035 D11 -0.75403 -0.00001 -0.00436 0.00082 -0.00354 -0.75757 D12 -0.83902 -0.00000 -0.00099 0.00080 -0.00018 -0.83921 D13 -1.38452 0.00001 0.00025 0.00088 0.00113 -1.38339 D14 -1.93225 0.00003 0.00144 0.00096 0.00240 -1.92985 D15 -2.00525 0.00004 0.00402 0.00101 0.00502 -2.00023 D16 0.38103 0.00004 0.00280 0.00052 0.00332 0.38435 D17 1.97846 -0.00004 0.00102 0.00054 0.00155 1.98000 D18 0.00379 -0.00000 0.00028 0.00011 0.00039 0.00418 D19 -3.12876 -0.00001 -0.00095 0.00008 -0.00087 -3.12963 D20 3.13005 0.00000 0.00103 -0.00000 0.00103 3.13107 D21 -0.00251 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0.00394 0.93121 D40 0.38565 0.00003 0.00353 0.00058 0.00410 0.38975 D41 0.00131 0.00002 0.00397 0.00035 0.00432 0.00563 D42 2.83896 0.00007 0.00493 0.00047 0.00541 2.84436 D43 -1.38084 -0.00007 0.00248 0.00003 0.00252 -1.37832 D44 0.00691 0.00001 0.00060 -0.00026 0.00034 0.00725 D45 -3.11460 0.00004 0.00147 0.00042 0.00189 -3.11271 D46 3.10466 -0.00002 -0.00026 -0.00032 -0.00058 3.10408 D47 -0.01684 0.00001 0.00060 0.00037 0.00097 -0.01587 D48 -2.77991 -0.00003 0.00040 -0.00022 0.00018 -2.77974 D49 2.79489 -0.00003 0.00053 -0.00021 0.00031 2.79521 D50 0.75328 0.00000 0.00742 -0.00050 0.00692 0.76020 D51 2.09958 0.00005 0.00674 0.00075 0.00749 2.10707 D52 2.05826 0.00002 0.00442 0.00041 0.00483 2.06309 D53 1.51069 0.00003 0.00428 0.00031 0.00459 1.51527 D54 0.93758 0.00002 0.00489 0.00012 0.00500 0.94258 D55 -1.85487 0.00006 0.00507 0.00009 0.00515 -1.84972 D56 -0.27244 -0.00007 0.00247 -0.00004 0.00243 -0.27001 D57 -2.78583 -0.00003 -0.00036 0.00005 -0.00031 -2.78615 D58 2.78340 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0.00082 -0.00350 -1.84016 D77 2.78590 -0.00000 0.00007 -0.00002 0.00004 2.78594 D78 -2.78563 -0.00002 -0.00008 -0.00010 -0.00018 -2.78581 D79 0.85854 -0.00005 -0.00249 0.00028 -0.00221 0.85634 D80 -0.80587 0.00006 0.00046 0.00029 0.00075 -0.80512 D81 -0.00504 -0.00000 0.00040 -0.00025 0.00015 -0.00489 D82 3.13357 -0.00000 0.00131 -0.00034 0.00098 3.13455 D83 -3.12367 0.00003 0.00154 0.00006 0.00161 -3.12206 D84 0.01494 0.00004 0.00246 -0.00002 0.00244 0.01738 D85 0.92766 0.00002 0.00337 -0.00016 0.00320 0.93086 D86 1.49923 0.00002 0.00270 -0.00006 0.00264 1.50186 D87 2.04436 -0.00000 0.00106 -0.00010 0.00095 2.04531 D88 2.07019 -0.00005 -0.00269 -0.00079 -0.00348 2.06670 D89 0.74398 0.00001 0.00449 -0.00061 0.00389 0.74787 D90 2.78718 -0.00001 0.00078 -0.00031 0.00047 2.78764 D91 -2.78604 -0.00000 0.00072 -0.00028 0.00044 -2.78559 D92 -0.38605 -0.00005 -0.00157 -0.00011 -0.00167 -0.38772 D93 -1.92550 0.00008 0.00140 0.00010 0.00151 -1.92400 D94 0.00020 0.00000 -0.00016 0.00009 -0.00007 0.00013 D95 3.13756 -0.00000 0.00069 -0.00015 0.00055 3.13810 D96 -3.13841 0.00000 -0.00107 0.00017 -0.00090 -3.13931 D97 -0.00105 -0.00001 -0.00022 -0.00006 -0.00029 -0.00133 D98 -0.00259 0.00001 0.00012 0.00006 0.00018 -0.00241 D99 0.38228 0.00002 0.00072 0.00031 0.00103 0.38331 D100 0.92380 -0.00000 0.00000 0.00021 0.00021 0.92401 D101 0.96757 -0.00002 -0.00186 -0.00018 -0.00204 0.96553 D102 0.27366 -0.00002 -0.00139 -0.00039 -0.00177 0.27189 D103 -2.78646 0.00001 -0.00016 0.00009 -0.00008 -2.78654 D104 2.79039 -0.00000 -0.00027 0.00002 -0.00025 2.79014 D105 -1.52946 -0.00005 -0.00200 0.00010 -0.00189 -1.53135 D106 2.90362 0.00005 -0.00064 0.00035 -0.00029 2.90332 D107 0.00472 0.00000 -0.00015 0.00011 -0.00004 0.00468 D108 3.12308 -0.00004 -0.00086 -0.00026 -0.00112 3.12196 D109 -3.13264 0.00001 -0.00100 0.00034 -0.00065 -3.13330 D110 -0.01427 -0.00003 -0.00171 -0.00003 -0.00174 -0.01601 D111 -0.93375 -0.00000 -0.00201 -0.00004 -0.00205 -0.93580 D112 -0.82178 0.00002 -0.00082 0.00033 -0.00048 -0.82226 D113 -0.25889 0.00002 -0.00073 0.00045 -0.00028 -0.25917 D114 0.06840 -0.00000 -0.00217 0.00011 -0.00206 0.06634 D115 -0.29705 -0.00003 -0.00414 -0.00033 -0.00448 -0.30152 D116 2.78845 0.00001 0.00004 0.00002 0.00007 2.78851 D117 -2.78946 0.00001 0.00015 0.00005 0.00020 -2.78926 D118 -2.82897 -0.00004 -0.00282 0.00031 -0.00251 -2.83148 D119 1.58233 0.00002 -0.00090 0.00016 -0.00075 1.58158 D120 -2.01708 -0.00002 -0.00495 0.00014 -0.00480 -2.02188 D121 -1.93350 0.00001 -0.00215 0.00060 -0.00154 -1.93504 D122 -1.38217 0.00001 -0.00218 0.00077 -0.00141 -1.38358 D123 -0.83817 0.00000 -0.00328 0.00065 -0.00263 -0.84080 D124 -0.75797 -0.00004 -0.00769 0.00021 -0.00750 -0.76547 D125 2.78555 0.00001 -0.00069 0.00031 -0.00038 2.78517 D126 -2.78847 0.00000 -0.00082 0.00027 -0.00055 -2.78903 D127 1.97919 -0.00003 -0.00342 0.00066 -0.00276 1.97643 D128 0.44306 0.00003 -0.00127 0.00051 -0.00077 0.44229 D129 1.24233 -0.00008 0.00140 -0.00075 0.00064 1.24297 D130 1.12169 0.00002 0.00119 0.00004 0.00122 1.12291 D131 1.46307 0.00000 -0.00023 -0.00010 -0.00034 1.46274 D132 1.07943 -0.00004 -0.00266 -0.00039 -0.00307 1.07636 D133 0.41737 -0.00002 -0.00168 -0.00011 -0.00179 0.41558 D134 0.56513 0.00002 0.00059 0.00007 0.00066 0.56579 D135 -2.47454 -0.00001 -0.00313 -0.00001 -0.00313 -2.47768 D136 -3.03582 -0.00002 -0.00343 -0.00004 -0.00347 -3.03929 D137 2.92069 0.00001 -0.00228 -0.00008 -0.00235 2.91834 D138 -3.00273 0.00002 -0.00096 -0.00026 -0.00122 -3.00395 D139 -2.38860 0.00001 -0.00168 -0.00024 -0.00191 -2.39051 D140 -1.05795 0.00006 -0.00107 0.00011 -0.00096 -1.05891 D141 -1.37427 0.00007 0.00155 0.00094 0.00248 -1.37179 D142 1.40061 -0.00006 0.00005 -0.00086 -0.00081 1.39980 D143 -1.27517 0.00004 -0.00297 0.00071 -0.00226 -1.27743 D144 -0.44506 -0.00001 0.00010 -0.00020 -0.00008 -0.44513 D145 -1.15737 0.00003 -0.00126 -0.00013 -0.00139 -1.15877 D146 -1.45424 0.00000 0.00034 -0.00001 0.00032 -1.45392 D147 -1.06935 -0.00002 0.00108 0.00005 0.00113 -1.06822 D148 -0.52908 -0.00002 0.00104 -0.00007 0.00098 -0.52810 D149 2.50206 -0.00003 0.00156 -0.00036 0.00119 2.50325 D150 2.38743 -0.00006 0.00124 -0.00050 0.00073 2.38816 D151 2.97690 -0.00006 0.00173 -0.00056 0.00117 2.97806 D152 -2.91092 -0.00004 0.00158 -0.00040 0.00118 -2.90974 D153 3.07147 -0.00002 0.00137 -0.00029 0.00107 3.07254 D154 1.06568 -0.00002 0.00118 -0.00014 0.00104 1.06673 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012982 0.001800 NO RMS Displacement 0.002339 0.001200 NO Predicted change in Energy=-3.367148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697622 2.010848 -1.589353 2 6 0 -2.022620 2.031910 -1.081213 3 6 0 -1.953222 2.309848 0.315641 4 6 0 -0.585076 2.464668 0.662250 5 6 0 0.191129 2.274478 -0.511253 6 6 0 -1.668161 -2.333993 0.497674 7 6 0 -2.212114 -2.003617 -0.772215 8 6 0 -3.154146 -0.955018 -0.590128 9 6 0 -3.197383 -0.640882 0.796765 10 6 0 -2.281848 -1.496051 1.468031 11 1 0 -0.404105 1.794416 -2.616335 12 1 0 -2.932381 1.852714 -1.652690 13 1 0 -2.800017 2.382464 0.997044 14 1 0 -0.190060 2.651126 1.660683 15 1 0 1.276265 2.303669 -0.569517 16 1 0 -0.881606 -3.063879 0.687316 17 1 0 -1.935730 -2.459021 -1.723572 18 1 0 -3.737592 -0.475949 -1.374873 19 1 0 -3.819433 0.122545 1.261388 20 1 0 -2.067768 -1.494353 2.537198 21 16 0 0.691645 -1.187581 -1.707575 22 16 0 2.471468 -0.164870 -1.642817 23 16 0 3.323567 -0.600212 0.171584 24 16 0 2.406321 0.534663 1.613977 25 16 0 0.642074 -0.415746 2.063937 26 21 0 -0.906073 0.034924 -0.010528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419250 0.000000 3 C 2.301073 1.425927 0.000000 4 C 2.299638 2.300755 1.419834 0.000000 5 C 1.421858 2.298778 2.298532 1.419780 0.000000 6 C 4.916835 4.656140 4.656142 4.922124 5.070789 7 C 4.367761 4.051774 4.456057 4.966942 4.913836 8 C 3.978608 3.231603 3.594717 4.456772 4.650455 9 C 4.355920 3.471410 3.238244 4.060379 4.657494 10 C 4.914845 4.360316 3.990096 4.383561 4.924436 11 H 1.089810 2.243344 3.355878 3.351284 2.239673 12 H 2.241242 1.089202 2.245451 3.353099 3.352176 13 H 3.353746 2.246416 1.089332 2.241608 3.351653 14 H 3.351165 3.355548 2.243736 1.089804 2.237067 15 H 2.240991 3.349378 3.348601 2.237803 1.087091 16 H 5.565062 5.513318 5.492126 5.536550 5.575426 17 H 4.640113 4.537470 5.186599 5.635523 5.329096 18 H 3.933393 3.052330 3.715169 4.768171 4.872940 19 H 4.630131 3.515962 3.026793 4.038015 4.884432 20 H 5.584994 5.052670 4.406856 4.624678 5.347874 21 S 3.489124 4.257309 4.829154 4.537070 3.696965 22 S 3.844443 5.033693 5.434857 4.644380 3.525734 23 S 5.107690 6.089276 6.027745 4.991165 4.306074 24 S 4.698394 5.396417 4.882886 3.684991 3.528545 25 S 4.585812 4.794120 4.149815 3.430366 3.751301 26 Sc 2.537798 2.526064 2.525508 2.541520 2.543655 6 7 8 9 10 6 C 0.000000 7 C 1.420440 0.000000 8 C 2.300659 1.421316 0.000000 9 C 2.301000 2.299892 1.422682 0.000000 10 C 1.421390 2.298084 2.299921 1.421308 0.000000 11 H 5.323406 4.592900 4.384932 5.038088 5.570918 12 H 4.873483 4.020611 3.010246 3.505436 4.623453 13 H 4.876006 4.765880 3.712588 3.055917 3.941219 14 H 5.328113 5.627996 5.182300 4.541769 4.648846 15 H 5.596110 5.546403 5.499819 5.527262 5.590137 16 H 1.089663 2.241570 3.353146 3.353463 2.242382 17 H 2.240794 1.090349 2.243046 3.354027 3.351632 18 H 3.352806 2.241440 1.088919 2.243891 3.352895 19 H 3.353477 3.352549 2.243181 1.088871 2.242035 20 H 2.241504 3.351478 3.354291 2.243557 1.090391 21 S 3.427254 3.157947 4.011593 4.657804 4.361339 22 S 5.140363 5.106357 5.777545 6.189832 5.834675 23 S 5.294307 5.788270 6.531987 6.550976 5.822712 24 S 5.106537 5.785042 6.164090 5.783704 5.111166 25 S 3.386744 4.325677 4.663277 4.049424 3.173559 26 Sc 2.539845 2.538023 2.523837 2.521614 2.534320 11 12 13 14 15 11 H 0.000000 12 H 2.706323 0.000000 13 H 4.375237 2.705410 0.000000 14 H 4.367224 4.374497 2.706377 0.000000 15 H 2.696748 4.369133 4.367654 2.691584 0.000000 16 H 5.894501 5.818436 5.782636 5.838404 5.920017 17 H 4.608104 4.425991 5.620384 6.372923 5.859349 18 H 4.219943 2.479560 3.830869 5.619447 5.789096 19 H 5.431054 3.503170 2.493255 4.441341 5.837435 20 H 6.335825 5.431904 4.235324 4.634551 5.937946 21 S 3.304363 4.730747 5.679074 5.182493 3.718303 22 S 3.613234 5.768217 6.422331 5.091824 2.945193 23 S 5.234718 6.962881 6.861197 5.013400 3.629490 24 S 5.232687 6.396101 5.558860 3.350043 3.028870 25 S 5.280554 5.633468 4.562481 3.203243 3.838293 26 Sc 3.184025 3.179148 3.180121 3.185928 3.197229 16 17 18 19 20 16 H 0.000000 17 H 2.699891 0.000000 18 H 4.371117 2.702013 0.000000 19 H 4.371920 4.372963 2.704583 0.000000 20 H 2.700455 4.370604 4.373759 2.703772 0.000000 21 S 3.425071 2.918889 4.498361 5.557067 5.072136 22 S 5.007682 4.969210 6.222620 6.934872 6.312267 23 S 4.900930 5.891264 7.229588 7.261714 5.955007 24 S 4.961719 6.241376 6.906680 6.249333 4.998671 25 S 3.351013 5.016499 5.568709 4.564963 2.954761 26 Sc 3.176501 3.196009 3.184326 3.180113 3.190475 21 22 23 24 25 21 S 0.000000 22 S 2.053753 0.000000 23 S 3.286831 2.051255 0.000000 24 S 4.115694 3.331710 2.051774 0.000000 25 S 3.849998 4.141213 3.287161 2.053852 0.000000 26 Sc 2.631954 3.756603 4.280936 3.722997 2.627407 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768087 2.218034 -1.322101 2 6 0 -2.089749 2.173365 -0.806849 3 6 0 -2.011083 2.268938 0.613695 4 6 0 -0.640597 2.377849 0.968431 5 6 0 0.127839 2.340540 -0.224837 6 6 0 -1.728555 -2.359616 0.193780 7 6 0 -2.280458 -1.868335 -1.019355 8 6 0 -3.220454 -0.851995 -0.697484 9 6 0 -3.254455 -0.719247 0.718583 10 6 0 -2.335274 -1.653766 1.268033 11 1 0 -0.481402 2.135795 -2.370307 12 1 0 -3.003335 2.069286 -1.390707 13 1 0 -2.853388 2.253080 1.304285 14 1 0 -0.238973 2.434074 1.979969 15 1 0 1.212597 2.377044 -0.285933 16 1 0 -0.941371 -3.107823 0.282625 17 1 0 -2.010606 -2.197301 -2.023258 18 1 0 -3.808588 -0.275796 -1.410110 19 1 0 -3.872873 -0.022103 1.281781 20 1 0 -2.114272 -1.789885 2.327081 21 16 0 0.617831 -0.938415 -1.860660 22 16 0 2.398853 0.067495 -1.676238 23 16 0 3.262338 -0.598049 0.061315 24 16 0 2.355360 0.341399 1.643909 25 16 0 0.593307 -0.659157 1.979118 26 21 0 -0.967884 0.055078 -0.009806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4607112 0.2685944 0.2629693 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2148.0653478325 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30653 LenP2D= 69173. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.97D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002747 -0.000165 -0.000580 Ang= 0.32 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16722963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 803 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1836 1596. Error on total polarization charges = 0.02603 SCF Done: E(RMN15L) = -3138.69159894 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30653 LenP2D= 69173. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038552 0.000015561 -0.000031431 2 6 0.000031676 0.000017166 -0.000046857 3 6 0.000118174 0.000049826 0.000052153 4 6 0.000133083 0.000049967 -0.000094573 5 6 0.000006221 0.000090195 -0.000057835 6 6 0.000012316 -0.000049576 -0.000040246 7 6 0.000037215 -0.000047058 -0.000032778 8 6 0.000007966 -0.000039823 -0.000040678 9 6 -0.000032335 -0.000049960 -0.000075436 10 6 -0.000048420 -0.000046704 -0.000039761 11 1 -0.000019935 -0.000029709 -0.000010857 12 1 0.000003697 -0.000014078 0.000003681 13 1 0.000008701 0.000006109 -0.000019278 14 1 -0.000013337 -0.000007471 -0.000016475 15 1 -0.000017023 -0.000054572 -0.000009237 16 1 0.000003460 0.000031017 0.000017550 17 1 -0.000008322 0.000017415 0.000010853 18 1 0.000005962 -0.000008672 0.000006256 19 1 0.000011969 0.000021813 -0.000015161 20 1 0.000006886 0.000067847 0.000006459 21 16 -0.000095748 -0.000063732 0.000059320 22 16 0.000098792 -0.000022540 -0.000163484 23 16 0.000001987 -0.000037658 0.000012902 24 16 0.000072285 0.000057045 0.000158205 25 16 0.000023754 0.000090274 -0.000035309 26 21 -0.000310471 -0.000042680 0.000402017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402017 RMS 0.000077265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152664 RMS 0.000028749 Search for a local minimum. Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -1.34D-05 DEPred=-3.37D-06 R= 3.97D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 1.1063D+00 1.0296D-01 Trust test= 3.97D+00 RLast= 3.43D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00281 0.00719 0.01431 0.01724 0.01786 Eigenvalues --- 0.02393 0.02442 0.02445 0.02471 0.02497 Eigenvalues --- 0.02555 0.02621 0.02666 0.02688 0.02719 Eigenvalues --- 0.02751 0.02851 0.03094 0.03283 0.03322 Eigenvalues --- 0.03331 0.03359 0.03390 0.03409 0.03442 Eigenvalues --- 0.03875 0.04199 0.04827 0.05141 0.05153 Eigenvalues --- 0.06278 0.06924 0.07292 0.07562 0.07606 Eigenvalues --- 0.07708 0.07786 0.08096 0.08169 0.09213 Eigenvalues --- 0.10047 0.14768 0.15578 0.17746 0.18269 Eigenvalues --- 0.18445 0.18870 0.23461 0.26891 0.28604 Eigenvalues --- 0.29047 0.29376 0.29459 0.30658 0.30796 Eigenvalues --- 0.31423 0.31727 0.32604 0.33063 0.34929 Eigenvalues --- 0.34946 0.34949 0.35013 0.35023 0.35065 Eigenvalues --- 0.35093 0.35148 0.35156 0.35165 0.35194 Eigenvalues --- 0.35719 0.36466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.05626158D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07555 -1.39577 -0.19998 0.85433 -0.27733 RFO-DIIS coefs: -0.13249 0.07568 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00140715 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68199 -0.00004 0.00001 -0.00005 -0.00002 2.68197 R2 2.68692 0.00000 0.00006 -0.00003 0.00003 2.68695 R3 2.05944 -0.00000 -0.00001 0.00002 0.00001 2.05946 R4 4.79574 0.00003 0.00028 0.00030 0.00058 4.79633 R5 2.69461 0.00002 -0.00007 0.00005 -0.00002 2.69459 R6 2.05829 -0.00001 -0.00001 0.00000 -0.00001 2.05828 R7 4.77357 0.00002 0.00102 -0.00018 0.00084 4.77441 R8 2.68310 -0.00003 0.00006 -0.00002 0.00003 2.68313 R9 2.05854 -0.00001 0.00001 -0.00001 0.00000 2.05854 R10 4.77252 0.00001 0.00052 -0.00020 0.00032 4.77284 R11 2.68300 -0.00004 -0.00001 -0.00006 -0.00005 2.68294 R12 2.05943 -0.00001 -0.00002 0.00000 -0.00002 2.05942 R13 4.80278 0.00004 0.00004 0.00033 0.00036 4.80314 R14 2.05430 -0.00002 0.00005 -0.00004 0.00001 2.05431 R15 4.80681 0.00004 -0.00035 0.00067 0.00031 4.80712 R16 2.68424 -0.00002 0.00008 -0.00001 0.00007 2.68431 R17 2.68604 0.00001 0.00010 -0.00001 0.00010 2.68614 R18 2.05917 -0.00001 0.00001 -0.00001 -0.00000 2.05916 R19 4.79961 -0.00000 -0.00064 -0.00006 -0.00071 4.79891 R20 2.68590 -0.00002 -0.00006 0.00001 -0.00004 2.68586 R21 2.06046 -0.00001 0.00001 -0.00001 -0.00000 2.06046 R22 4.79617 0.00003 0.00040 -0.00007 0.00033 4.79650 R23 2.68848 -0.00002 -0.00006 -0.00001 -0.00007 2.68841 R24 2.05776 -0.00001 -0.00002 -0.00000 -0.00002 2.05774 R25 4.76936 0.00004 0.00119 0.00010 0.00129 4.77065 R26 2.68588 -0.00000 0.00003 0.00002 0.00005 2.68593 R27 2.05767 -0.00001 -0.00000 0.00000 -0.00000 2.05767 R28 4.76516 0.00001 0.00066 -0.00019 0.00047 4.76563 R29 2.06054 -0.00000 0.00002 0.00000 0.00002 2.06056 R30 4.78917 -0.00002 -0.00051 -0.00044 -0.00095 4.78822 R31 3.88103 0.00009 -0.00068 0.00043 -0.00025 3.88078 R32 4.97367 0.00001 0.00018 -0.00008 0.00010 4.97378 R33 3.87631 0.00011 0.00036 0.00009 0.00045 3.87676 R34 3.87729 0.00012 0.00042 0.00009 0.00050 3.87779 R35 3.88122 0.00006 -0.00072 0.00038 -0.00035 3.88087 R36 4.96508 0.00004 0.00039 0.00052 0.00091 4.96599 A1 1.88528 0.00000 0.00002 -0.00001 0.00000 1.88529 A2 2.20406 0.00001 -0.00004 -0.00007 -0.00011 2.20395 A3 2.19321 -0.00001 0.00000 0.00009 0.00009 2.19330 A4 2.04177 -0.00001 -0.00059 0.00011 -0.00048 2.04129 A5 1.88409 -0.00001 0.00003 -0.00000 0.00002 1.88411 A6 2.20123 -0.00001 -0.00004 0.00003 -0.00001 2.20122 A7 2.19777 0.00003 0.00002 -0.00003 -0.00001 2.19775 A8 2.05050 -0.00001 0.00063 -0.00030 0.00033 2.05083 A9 1.88314 0.00001 -0.00003 -0.00001 -0.00004 1.88310 A10 2.19929 -0.00002 0.00003 -0.00003 0.00000 2.19930 A11 2.20072 0.00001 0.00000 0.00004 0.00004 2.20076 A12 2.05234 -0.00002 0.00059 -0.00026 0.00034 2.05267 A13 1.88644 -0.00000 0.00005 -0.00001 0.00004 1.88648 A14 2.20381 -0.00002 -0.00003 -0.00006 -0.00009 2.20372 A15 2.19198 0.00002 -0.00005 0.00007 0.00002 2.19200 A16 2.03966 -0.00001 -0.00071 0.00008 -0.00063 2.03903 A17 1.88580 0.00001 -0.00006 0.00004 -0.00003 1.88577 A18 2.19973 0.00002 0.00004 -0.00003 0.00001 2.19973 A19 2.19744 -0.00003 -0.00001 -0.00001 -0.00001 2.19743 A20 2.05417 -0.00002 -0.00153 0.00011 -0.00142 2.05274 A21 1.88375 -0.00000 -0.00004 -0.00001 -0.00004 1.88371 A22 2.19914 -0.00001 -0.00007 0.00002 -0.00006 2.19908 A23 2.19903 0.00001 0.00004 -0.00001 0.00004 2.19907 A24 2.02972 -0.00002 -0.00142 0.00017 -0.00125 2.02847 A25 1.88691 0.00001 0.00001 0.00001 0.00002 1.88693 A26 2.19670 -0.00000 -0.00009 0.00009 0.00000 2.19670 A27 2.19929 -0.00000 0.00005 -0.00009 -0.00004 2.19925 A28 2.05656 -0.00001 -0.00097 0.00023 -0.00074 2.05582 A29 1.88382 0.00000 0.00003 -0.00001 0.00002 1.88384 A30 2.19861 -0.00000 0.00008 -0.00006 0.00002 2.19864 A31 2.20075 0.00000 -0.00011 0.00007 -0.00004 2.20071 A32 2.06031 0.00000 0.00066 -0.00010 0.00056 2.06087 A33 1.88386 0.00000 0.00003 0.00000 0.00003 1.88390 A34 2.19955 -0.00000 -0.00014 0.00002 -0.00012 2.19943 A35 2.19976 -0.00000 0.00011 -0.00002 0.00008 2.19985 A36 2.05761 -0.00001 0.00029 -0.00022 0.00008 2.05768 A37 1.88640 -0.00001 -0.00004 0.00000 -0.00003 1.88637 A38 2.19635 0.00000 -0.00009 0.00011 0.00002 2.19637 A39 2.20015 0.00001 0.00010 -0.00011 -0.00001 2.20015 A40 2.05391 -0.00003 -0.00122 -0.00004 -0.00126 2.05265 A41 1.84881 0.00010 0.00215 -0.00035 0.00181 1.85062 A42 1.85689 -0.00008 -0.00026 -0.00012 -0.00038 1.85651 A43 1.89518 0.00015 0.00031 0.00021 0.00052 1.89571 A44 1.85675 -0.00012 -0.00003 -0.00016 -0.00019 1.85656 A45 1.82740 0.00012 0.00147 -0.00021 0.00126 1.82866 A46 0.94352 -0.00001 -0.00009 -0.00001 -0.00010 0.94343 A47 0.93968 -0.00001 -0.00005 -0.00007 -0.00011 0.93957 A48 2.63691 -0.00001 -0.00121 -0.00001 -0.00120 2.63571 A49 2.07251 -0.00001 -0.00130 -0.00002 -0.00131 2.07120 A50 1.80872 -0.00001 -0.00145 -0.00006 -0.00150 1.80723 A51 2.07428 -0.00001 -0.00136 -0.00011 -0.00146 2.07281 A52 2.64224 -0.00001 -0.00132 -0.00007 -0.00138 2.64086 A53 1.48133 0.00003 0.00109 -0.00013 0.00095 1.48227 A54 2.18505 -0.00003 0.00030 -0.00002 0.00028 2.18533 A55 0.94251 -0.00000 -0.00013 -0.00002 -0.00014 0.94237 A56 0.94120 -0.00001 -0.00005 -0.00007 -0.00012 0.94108 A57 2.33164 0.00001 -0.00081 0.00019 -0.00061 2.33103 A58 1.85492 0.00001 -0.00060 0.00029 -0.00030 1.85462 A59 1.38882 0.00002 -0.00074 0.00020 -0.00054 1.38829 A60 1.51670 0.00000 -0.00108 -0.00002 -0.00110 1.51560 A61 2.07705 -0.00000 -0.00112 -0.00003 -0.00114 2.07591 A62 1.94145 0.00003 0.00168 -0.00014 0.00154 1.94299 A63 2.39014 -0.00003 0.00005 -0.00030 -0.00026 2.38989 A64 0.94120 -0.00002 0.00001 -0.00007 -0.00006 0.94115 A65 2.33215 0.00003 -0.00002 0.00030 0.00029 2.33244 A66 2.15185 0.00004 0.00009 0.00055 0.00064 2.15248 A67 1.58445 0.00004 0.00019 0.00054 0.00073 1.58518 A68 1.39317 0.00003 0.00001 0.00032 0.00033 1.39350 A69 1.81700 0.00002 -0.00019 0.00014 -0.00006 1.81695 A70 2.42397 0.00002 0.00090 -0.00015 0.00075 2.42472 A71 1.87219 -0.00003 0.00009 -0.00043 -0.00034 1.87185 A72 2.63957 0.00003 0.00086 0.00026 0.00112 2.64069 A73 2.71969 0.00003 0.00010 0.00054 0.00064 2.72033 A74 2.15110 0.00004 0.00025 0.00055 0.00079 2.15189 A75 1.86109 0.00004 0.00065 0.00050 0.00116 1.86225 A76 2.08478 0.00003 0.00076 0.00031 0.00107 2.08586 A77 2.13894 0.00000 -0.00052 -0.00020 -0.00071 2.13823 A78 1.45107 -0.00003 0.00020 -0.00025 -0.00006 1.45101 A79 2.62613 -0.00002 -0.00141 -0.00018 -0.00158 2.62455 A80 2.32451 0.00000 -0.00099 0.00006 -0.00093 2.32359 A81 2.33358 0.00001 -0.00007 0.00022 0.00016 2.33374 A82 2.64852 0.00002 0.00089 0.00026 0.00116 2.64968 A83 1.59098 0.00002 -0.00021 -0.00012 -0.00033 1.59064 A84 1.62310 -0.00003 0.00026 0.00001 0.00027 1.62337 A85 0.94325 -0.00001 -0.00005 0.00000 -0.00005 0.94321 A86 0.94385 -0.00000 0.00001 0.00003 0.00004 0.94389 A87 1.44843 -0.00004 -0.00043 -0.00011 -0.00055 1.44787 A88 1.42916 0.00004 0.00091 0.00003 0.00093 1.43009 A89 0.94373 -0.00001 -0.00013 0.00002 -0.00010 0.94363 A90 0.94039 -0.00000 0.00003 0.00005 0.00008 0.94048 A91 1.31377 -0.00003 0.00014 -0.00047 -0.00033 1.31344 A92 1.98493 0.00003 0.00079 0.00002 0.00081 1.98573 A93 0.94405 -0.00001 -0.00007 0.00004 -0.00003 0.94403 A94 1.78284 -0.00003 0.00037 -0.00061 -0.00024 1.78260 A95 2.26385 0.00004 0.00138 0.00010 0.00147 2.26532 A96 2.25693 -0.00004 -0.00002 -0.00042 -0.00044 2.25648 A97 1.80973 0.00005 0.00173 0.00015 0.00188 1.81161 A98 2.00989 -0.00004 -0.00041 -0.00003 -0.00044 2.00945 A99 1.32391 0.00005 0.00153 0.00007 0.00159 1.32551 A100 1.64259 -0.00002 -0.00211 0.00051 -0.00160 1.64099 A101 3.27284 -0.00000 -0.00086 0.00012 -0.00073 3.27211 A102 3.07270 -0.00003 -0.00114 -0.00029 -0.00143 3.07127 D1 0.00029 0.00000 -0.00013 -0.00006 -0.00018 0.00010 D2 -3.12657 0.00000 -0.00049 0.00014 -0.00036 -3.12692 D3 3.10533 -0.00001 -0.00079 0.00009 -0.00070 3.10463 D4 -0.02153 -0.00000 -0.00115 0.00028 -0.00087 -0.02239 D5 -0.00465 0.00000 -0.00006 0.00006 -0.00000 -0.00465 D6 3.11527 -0.00002 -0.00153 -0.00003 -0.00156 3.11371 D7 -3.10998 0.00001 0.00059 -0.00008 0.00051 -3.10946 D8 0.00994 -0.00001 -0.00087 -0.00017 -0.00104 0.00890 D9 -2.79505 -0.00003 0.00005 0.00008 0.00013 -2.79492 D10 2.78035 -0.00003 0.00004 0.00007 0.00012 2.78047 D11 -0.75757 0.00001 -0.00020 0.00067 0.00045 -0.75712 D12 -0.83921 0.00002 0.00088 0.00078 0.00165 -0.83756 D13 -1.38339 0.00003 0.00139 0.00081 0.00219 -1.38120 D14 -1.92985 0.00004 0.00189 0.00079 0.00269 -1.92716 D15 -2.00023 0.00004 0.00278 0.00070 0.00350 -1.99673 D16 0.38435 -0.00000 0.00207 0.00015 0.00223 0.38657 D17 1.98000 0.00000 0.00022 0.00069 0.00091 1.98091 D18 0.00418 -0.00000 0.00027 0.00003 0.00030 0.00448 D19 -3.12963 0.00000 -0.00056 0.00013 -0.00043 -3.13006 D20 3.13107 -0.00001 0.00063 -0.00016 0.00047 3.13154 D21 -0.00274 -0.00000 -0.00019 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2.78594 -0.00001 -0.00001 0.00001 0.00000 2.78594 D78 -2.78581 -0.00002 -0.00016 0.00001 -0.00015 -2.78596 D79 0.85634 -0.00000 -0.00086 0.00071 -0.00016 0.85618 D80 -0.80512 0.00001 0.00135 0.00017 0.00151 -0.80361 D81 -0.00489 -0.00000 -0.00003 0.00017 0.00015 -0.00474 D82 3.13455 -0.00001 0.00037 -0.00014 0.00023 3.13478 D83 -3.12206 0.00001 0.00124 -0.00018 0.00106 -3.12100 D84 0.01738 0.00001 0.00164 -0.00049 0.00115 0.01852 D85 0.93086 0.00001 0.00109 -0.00000 0.00109 0.93196 D86 1.50186 0.00001 0.00108 0.00014 0.00123 1.50309 D87 2.04531 0.00000 0.00042 0.00013 0.00055 2.04586 D88 2.06670 -0.00005 -0.00188 -0.00046 -0.00236 2.06435 D89 0.74787 -0.00002 0.00048 -0.00059 -0.00008 0.74778 D90 2.78764 -0.00001 0.00007 -0.00012 -0.00004 2.78760 D91 -2.78559 -0.00000 0.00010 -0.00008 0.00001 -2.78558 D92 -0.38772 -0.00001 -0.00083 0.00045 -0.00038 -0.38811 D93 -1.92400 0.00003 0.00171 0.00008 0.00179 -1.92220 D94 0.00013 0.00000 0.00004 -0.00004 -0.00000 0.00013 D95 3.13810 -0.00001 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0.00003 0.00049 0.00045 0.00093 -0.25824 D114 0.06634 0.00000 -0.00048 0.00016 -0.00031 0.06603 D115 -0.30152 -0.00003 -0.00184 -0.00026 -0.00210 -0.30363 D116 2.78851 0.00001 0.00010 -0.00003 0.00008 2.78859 D117 -2.78926 0.00000 0.00018 -0.00003 0.00014 -2.78912 D118 -2.83148 -0.00000 -0.00096 0.00069 -0.00027 -2.83174 D119 1.58158 -0.00001 0.00037 0.00005 0.00043 1.58201 D120 -2.02188 -0.00001 -0.00170 0.00024 -0.00147 -2.02335 D121 -1.93504 0.00002 -0.00001 0.00058 0.00057 -1.93447 D122 -1.38358 0.00003 0.00020 0.00072 0.00092 -1.38266 D123 -0.84080 0.00002 -0.00030 0.00065 0.00035 -0.84045 D124 -0.76547 -0.00001 -0.00230 0.00033 -0.00195 -0.76742 D125 2.78517 -0.00000 -0.00004 0.00014 0.00009 2.78526 D126 -2.78903 -0.00001 -0.00017 0.00012 -0.00006 -2.78908 D127 1.97643 0.00002 -0.00094 0.00088 -0.00005 1.97638 D128 0.44229 0.00000 0.00062 0.00026 0.00088 0.44317 D129 1.24297 -0.00011 0.00004 -0.00012 -0.00009 1.24289 D130 1.12291 0.00001 0.00023 0.00008 0.00031 1.12322 D131 1.46274 -0.00000 -0.00066 0.00005 -0.00062 1.46212 D132 1.07636 -0.00003 -0.00230 -0.00001 -0.00231 1.07405 D133 0.41558 -0.00001 -0.00133 0.00015 -0.00118 0.41440 D134 0.56579 0.00001 -0.00003 0.00014 0.00012 0.56591 D135 -2.47768 -0.00001 -0.00138 0.00018 -0.00120 -2.47888 D136 -3.03929 -0.00000 -0.00157 0.00023 -0.00135 -3.04064 D137 2.91834 0.00001 -0.00104 0.00002 -0.00103 2.91731 D138 -3.00395 -0.00000 -0.00063 -0.00037 -0.00101 -3.00495 D139 -2.39051 -0.00001 -0.00094 -0.00019 -0.00113 -2.39164 D140 -1.05891 0.00004 -0.00022 0.00013 -0.00009 -1.05900 D141 -1.37179 0.00003 0.00209 -0.00056 0.00153 -1.37026 D142 1.39980 -0.00003 -0.00135 0.00035 -0.00100 1.39880 D143 -1.27743 0.00007 -0.00071 0.00044 -0.00027 -1.27770 D144 -0.44513 -0.00002 0.00037 -0.00036 0.00001 -0.44512 D145 -1.15877 0.00002 0.00024 -0.00037 -0.00012 -1.15889 D146 -1.45392 0.00002 0.00044 -0.00007 0.00037 -1.45355 D147 -1.06822 0.00001 0.00054 0.00009 0.00062 -1.06760 D148 -0.52810 -0.00001 0.00053 -0.00007 0.00046 -0.52763 D149 2.50325 -0.00002 0.00018 -0.00035 -0.00017 2.50308 D150 2.38816 -0.00004 -0.00058 -0.00045 -0.00103 2.38713 D151 2.97806 -0.00004 -0.00068 -0.00048 -0.00117 2.97689 D152 -2.90974 -0.00003 -0.00008 -0.00037 -0.00045 -2.91019 D153 3.07254 -0.00002 0.00026 -0.00032 -0.00007 3.07247 D154 1.06673 0.00001 0.00022 -0.00016 0.00006 1.06679 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007670 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-1.072337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700007 2.010767 -1.589387 2 6 0 -2.024227 2.032294 -1.079278 3 6 0 -1.952692 2.310335 0.317438 4 6 0 -0.583985 2.465147 0.661894 5 6 0 0.190433 2.274462 -0.512674 6 6 0 -1.668496 -2.333738 0.497349 7 6 0 -2.211543 -2.003580 -0.773024 8 6 0 -3.154218 -0.955450 -0.591742 9 6 0 -3.198676 -0.641200 0.795048 10 6 0 -2.283226 -1.495836 1.467160 11 1 0 -0.408164 1.793535 -2.616684 12 1 0 -2.934896 1.853480 -1.649414 13 1 0 -2.798487 2.383648 1.000010 14 1 0 -0.187467 2.651250 1.659789 15 1 0 1.275543 2.302029 -0.572277 16 1 0 -0.881112 -3.062601 0.687473 17 1 0 -1.933563 -2.458268 -1.724258 18 1 0 -3.737369 -0.476779 -1.376935 19 1 0 -3.821436 0.122065 1.258983 20 1 0 -2.069294 -1.493244 2.536366 21 16 0 0.693087 -1.188344 -1.704543 22 16 0 2.473644 -0.167018 -1.642305 23 16 0 3.325749 -0.600579 0.172788 24 16 0 2.408350 0.534821 1.615049 25 16 0 0.643840 -0.415102 2.064162 26 21 0 -0.906271 0.035009 -0.009570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419237 0.000000 3 C 2.301074 1.425917 0.000000 4 C 2.299606 2.300726 1.419850 0.000000 5 C 1.421875 2.298783 2.298555 1.419751 0.000000 6 C 4.916011 4.655591 4.656238 4.922655 5.070628 7 C 4.366483 4.051809 4.457127 4.967641 4.913137 8 C 3.977046 3.231282 3.596613 4.458495 4.650298 9 C 4.354516 3.469870 3.239159 4.062478 4.658035 10 C 4.913789 4.358798 3.989743 4.384661 4.924823 11 H 1.089817 2.243275 3.355849 3.351276 2.239747 12 H 2.241221 1.089196 2.245428 3.353068 3.352176 13 H 3.353749 2.246412 1.089334 2.241648 3.351683 14 H 3.351128 3.355485 2.243691 1.089796 2.237046 15 H 2.241014 3.349372 3.348606 2.237773 1.087095 16 H 5.563807 5.512356 5.491234 5.535786 5.574298 17 H 4.638116 4.537550 5.187337 5.635165 5.327103 18 H 3.931741 3.052687 3.718060 4.770281 4.872771 19 H 4.628577 3.513744 3.027745 4.040747 4.885353 20 H 5.583446 5.050181 4.405048 4.624786 5.347768 21 S 3.491172 4.259960 4.830042 4.536400 3.696517 22 S 3.849364 5.038334 5.437860 4.646151 3.528448 23 S 5.111858 6.092777 6.029617 4.992386 4.308819 24 S 4.701990 5.399034 4.884151 3.686290 3.531673 25 S 4.586849 4.794741 4.149823 3.430706 3.752255 26 Sc 2.538106 2.526509 2.525676 2.541712 2.543820 6 7 8 9 10 6 C 0.000000 7 C 1.420476 0.000000 8 C 2.300689 1.421294 0.000000 9 C 2.301035 2.299861 1.422644 0.000000 10 C 1.421446 2.298123 2.299939 1.421332 0.000000 11 H 5.321656 4.590135 4.381567 5.035356 5.568986 12 H 4.872900 4.020971 3.009462 3.502628 4.621214 13 H 4.876811 4.768221 3.716153 3.058083 3.941335 14 H 5.328679 5.628757 5.184524 4.544820 4.650552 15 H 5.594801 5.544217 5.498576 5.527279 5.589984 16 H 1.089661 2.241568 3.353131 3.353484 2.242451 17 H 2.240827 1.090348 2.243001 3.353975 3.351669 18 H 3.352831 2.241423 1.088908 2.243821 3.352892 19 H 3.353536 3.352488 2.243078 1.088870 2.242104 20 H 2.241575 3.351528 3.354301 2.243584 1.090401 21 S 3.425978 3.157406 4.011773 4.657590 4.360354 22 S 5.141023 5.106817 5.779112 6.191991 5.836295 23 S 5.296382 5.790041 6.534555 6.554157 5.825589 24 S 5.108675 5.787037 6.167090 5.787415 5.114326 25 S 3.388652 4.327366 4.665945 4.052986 3.176808 26 Sc 2.539472 2.538197 2.524520 2.521863 2.533816 11 12 13 14 15 11 H 0.000000 12 H 2.706211 0.000000 13 H 4.375197 2.705389 0.000000 14 H 4.367219 4.374429 2.706353 0.000000 15 H 2.696857 4.369121 4.367662 2.691556 0.000000 16 H 5.892639 5.817810 5.782355 5.837348 5.917549 17 H 4.604464 4.427125 5.622622 6.372425 5.855411 18 H 4.216030 2.479579 3.835806 5.622104 5.787792 19 H 5.428170 3.498931 2.495647 4.445577 5.838232 20 H 6.333734 5.428681 4.233486 4.635353 5.937651 21 S 3.307017 4.734764 5.680213 5.180404 3.715371 22 S 3.619116 5.773627 6.425192 5.091951 2.945607 23 S 5.239756 6.966957 6.862665 5.012808 3.630922 24 S 5.236858 6.398895 5.559460 3.349558 3.031612 25 S 5.281583 5.634222 4.562350 3.202672 3.838315 26 Sc 3.183955 3.179818 3.180541 3.185617 3.196299 16 17 18 19 20 16 H 0.000000 17 H 2.699874 0.000000 18 H 4.371094 2.701972 0.000000 19 H 4.371981 4.372860 2.704393 0.000000 20 H 2.700567 4.370653 4.373739 2.703873 0.000000 21 S 3.422379 2.917599 4.499177 5.557029 5.070406 22 S 5.006660 4.967898 6.224392 6.937511 6.313355 23 S 4.901441 5.891532 7.232192 7.265279 5.957335 24 S 4.962097 6.241936 6.909788 6.253590 5.001117 25 S 3.351118 5.016937 5.571350 4.568977 2.957442 26 Sc 3.175168 3.195609 3.185393 3.180407 3.189039 21 22 23 24 25 21 S 0.000000 22 S 2.053622 0.000000 23 S 3.286449 2.051492 0.000000 24 S 4.114744 3.332746 2.052041 0.000000 25 S 3.847527 4.140969 3.286995 2.053669 0.000000 26 Sc 2.632009 3.759051 4.283365 3.725039 2.627890 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772915 2.211095 -1.333458 2 6 0 -2.093523 2.168549 -0.815366 3 6 0 -2.012114 2.271451 0.604501 4 6 0 -0.640976 2.383131 0.955905 5 6 0 0.125132 2.339845 -0.238624 6 6 0 -1.728214 -2.358981 0.205689 7 6 0 -2.280036 -1.874274 -1.010167 8 6 0 -3.221068 -0.857183 -0.693843 9 6 0 -3.255707 -0.717184 0.721471 10 6 0 -2.335857 -1.648011 1.276109 11 1 0 -0.488348 2.122963 -2.381769 12 1 0 -3.008223 2.061257 -1.396881 13 1 0 -2.853083 2.259184 1.296794 14 1 0 -0.237416 2.444387 1.966371 15 1 0 1.209807 2.375167 -0.301938 16 1 0 -0.939761 -3.105360 0.298541 17 1 0 -2.008877 -2.207464 -2.012323 18 1 0 -3.809545 -0.285237 -1.409589 19 1 0 -3.874947 -0.017609 1.280734 20 1 0 -2.114440 -1.777785 2.335877 21 16 0 0.618270 -0.948356 -1.853796 22 16 0 2.399560 0.058347 -1.677958 23 16 0 3.264213 -0.596284 0.063436 24 16 0 2.357318 0.351198 1.641627 25 16 0 0.595679 -0.647994 1.981922 26 21 0 -0.968768 0.054728 -0.009182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4607856 0.2684183 0.2627560 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.7420699626 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30648 LenP2D= 69164. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.97D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002613 -0.000168 -0.000238 Ang= 0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16751307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1853 1612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1398 702. Error on total polarization charges = 0.02604 SCF Done: E(RMN15L) = -3138.69160976 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30648 LenP2D= 69164. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045615 -0.000032842 -0.000038325 2 6 0.000036130 0.000029368 -0.000032123 3 6 0.000113530 0.000059348 0.000038601 4 6 0.000144595 -0.000002501 -0.000064151 5 6 0.000019220 0.000017317 -0.000035309 6 6 0.000047590 0.000014469 -0.000030255 7 6 0.000090706 -0.000025615 -0.000042011 8 6 0.000022259 -0.000052083 -0.000038678 9 6 -0.000018976 -0.000050120 -0.000062841 10 6 0.000008571 -0.000024225 -0.000033834 11 1 -0.000015431 -0.000007189 -0.000015147 12 1 0.000000925 -0.000024851 0.000004443 13 1 0.000005841 -0.000005682 -0.000012459 14 1 -0.000002740 0.000015817 -0.000018213 15 1 0.000003528 -0.000010477 -0.000015898 16 1 -0.000017523 0.000002137 0.000026527 17 1 -0.000037842 -0.000015861 0.000016582 18 1 0.000011455 -0.000000640 -0.000003998 19 1 0.000014273 0.000029787 -0.000005402 20 1 -0.000018276 0.000037291 0.000011380 21 16 -0.000153894 -0.000106573 -0.000040522 22 16 0.000100406 0.000027831 -0.000036327 23 16 -0.000000388 -0.000017571 0.000004616 24 16 0.000078898 0.000064171 0.000019259 25 16 -0.000069591 0.000028227 0.000078090 26 21 -0.000317652 0.000050467 0.000325995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325995 RMS 0.000068859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114945 RMS 0.000020675 Search for a local minimum. Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.08D-05 DEPred=-1.07D-06 R= 1.01D+01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 1.1063D+00 5.5315D-02 Trust test= 1.01D+01 RLast= 1.84D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00654 0.00944 0.01729 0.01773 Eigenvalues --- 0.02386 0.02444 0.02446 0.02471 0.02509 Eigenvalues --- 0.02568 0.02608 0.02657 0.02689 0.02714 Eigenvalues --- 0.02752 0.02881 0.03111 0.03283 0.03327 Eigenvalues --- 0.03337 0.03366 0.03406 0.03412 0.03444 Eigenvalues --- 0.03855 0.04008 0.05001 0.05142 0.05168 Eigenvalues --- 0.06142 0.06906 0.07286 0.07605 0.07677 Eigenvalues --- 0.07731 0.07777 0.07971 0.08116 0.09262 Eigenvalues --- 0.10637 0.14749 0.15532 0.17250 0.18280 Eigenvalues --- 0.18483 0.18518 0.23135 0.26885 0.28955 Eigenvalues --- 0.29155 0.29366 0.29457 0.30039 0.30675 Eigenvalues --- 0.31201 0.31631 0.31911 0.32865 0.34929 Eigenvalues --- 0.34948 0.34962 0.35015 0.35024 0.35034 Eigenvalues --- 0.35105 0.35148 0.35153 0.35167 0.35215 Eigenvalues --- 0.35285 0.36280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.08711479D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.38250 -1.31058 -0.07192 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00216865 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68197 -0.00004 -0.00003 -0.00001 -0.00004 2.68193 R2 2.68695 0.00002 0.00005 0.00003 0.00010 2.68706 R3 2.05946 -0.00000 0.00002 -0.00001 0.00002 2.05947 R4 4.79633 0.00002 0.00082 -0.00003 0.00078 4.79711 R5 2.69459 0.00002 -0.00005 0.00003 -0.00002 2.69458 R6 2.05828 -0.00000 -0.00002 0.00000 -0.00002 2.05827 R7 4.77441 -0.00001 0.00135 -0.00039 0.00097 4.77538 R8 2.68313 -0.00002 0.00006 0.00001 0.00007 2.68320 R9 2.05854 -0.00000 0.00001 0.00001 0.00001 2.05855 R10 4.77284 -0.00001 0.00056 -0.00035 0.00021 4.77304 R11 2.68294 -0.00004 -0.00008 -0.00004 -0.00010 2.68284 R12 2.05942 -0.00001 -0.00002 -0.00001 -0.00003 2.05939 R13 4.80314 0.00003 0.00046 0.00005 0.00050 4.80364 R14 2.05431 -0.00000 0.00002 0.00002 0.00003 2.05435 R15 4.80712 0.00004 0.00029 0.00025 0.00054 4.80766 R16 2.68431 -0.00002 0.00010 -0.00000 0.00009 2.68440 R17 2.68614 0.00000 0.00015 -0.00005 0.00009 2.68623 R18 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R19 4.79891 -0.00001 -0.00103 -0.00024 -0.00127 4.79764 R20 2.68586 -0.00002 -0.00006 -0.00001 -0.00007 2.68578 R21 2.06046 -0.00001 0.00000 -0.00001 -0.00001 2.06045 R22 4.79650 0.00002 0.00049 0.00002 0.00051 4.79701 R23 2.68841 -0.00000 -0.00010 0.00002 -0.00008 2.68832 R24 2.05774 -0.00000 -0.00003 0.00001 -0.00002 2.05771 R25 4.77065 0.00001 0.00193 -0.00044 0.00149 4.77214 R26 2.68593 -0.00000 0.00007 0.00002 0.00009 2.68601 R27 2.05767 -0.00000 -0.00000 0.00001 0.00001 2.05768 R28 4.76563 -0.00002 0.00075 -0.00052 0.00023 4.76586 R29 2.06056 -0.00000 0.00003 -0.00000 0.00002 2.06058 R30 4.78822 -0.00002 -0.00134 -0.00023 -0.00156 4.78666 R31 3.88078 0.00011 -0.00045 0.00046 0.00001 3.88079 R32 4.97378 0.00002 0.00012 0.00024 0.00035 4.97413 R33 3.87676 0.00003 0.00061 -0.00014 0.00047 3.87723 R34 3.87779 0.00004 0.00070 -0.00013 0.00057 3.87837 R35 3.88087 0.00010 -0.00058 0.00044 -0.00014 3.88073 R36 4.96599 0.00004 0.00127 0.00025 0.00152 4.96751 A1 1.88529 -0.00000 0.00000 -0.00001 -0.00001 1.88527 A2 2.20395 0.00002 -0.00015 -0.00001 -0.00016 2.20379 A3 2.19330 -0.00001 0.00012 0.00004 0.00016 2.19346 A4 2.04129 0.00000 -0.00071 0.00031 -0.00040 2.04089 A5 1.88411 -0.00001 0.00004 0.00000 0.00004 1.88415 A6 2.20122 -0.00002 -0.00003 0.00002 -0.00001 2.20121 A7 2.19775 0.00003 -0.00001 -0.00003 -0.00004 2.19772 A8 2.05083 -0.00002 0.00056 -0.00031 0.00026 2.05108 A9 1.88310 0.00001 -0.00006 -0.00000 -0.00006 1.88304 A10 2.19930 -0.00002 0.00002 -0.00003 -0.00001 2.19929 A11 2.20076 0.00001 0.00005 0.00003 0.00008 2.20084 A12 2.05267 -0.00002 0.00056 -0.00028 0.00028 2.05295 A13 1.88648 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1.46212 -0.00000 -0.00088 0.00068 -0.00020 1.46192 D132 1.07405 -0.00001 -0.00341 0.00083 -0.00259 1.07146 D133 0.41440 -0.00000 -0.00176 0.00080 -0.00096 0.41344 D134 0.56591 0.00000 0.00021 0.00062 0.00083 0.56674 D135 -2.47888 -0.00000 -0.00189 0.00075 -0.00114 -2.48003 D136 -3.04064 0.00000 -0.00211 0.00082 -0.00130 -3.04194 D137 2.91731 -0.00000 -0.00159 0.00046 -0.00113 2.91618 D138 -3.00495 -0.00002 -0.00148 0.00001 -0.00147 -3.00642 D139 -2.39164 -0.00002 -0.00170 0.00027 -0.00143 -2.39307 D140 -1.05900 0.00002 -0.00020 0.00044 0.00024 -1.05876 D141 -1.37026 0.00000 0.00229 -0.00066 0.00164 -1.36863 D142 1.39880 0.00001 -0.00144 0.00090 -0.00054 1.39825 D143 -1.27770 0.00002 -0.00054 0.00016 -0.00038 -1.27808 D144 -0.44512 -0.00002 0.00002 -0.00069 -0.00068 -0.44580 D145 -1.15889 -0.00000 -0.00027 -0.00095 -0.00122 -1.16011 D146 -1.45355 0.00002 0.00054 -0.00037 0.00016 -1.45338 D147 -1.06760 0.00002 0.00094 -0.00005 0.00089 -1.06671 D148 -0.52763 0.00000 0.00071 -0.00022 0.00049 -0.52714 D149 2.50308 -0.00002 -0.00015 -0.00043 -0.00058 2.50249 D150 2.38713 -0.00001 -0.00137 -0.00024 -0.00161 2.38552 D151 2.97689 -0.00001 -0.00153 -0.00021 -0.00174 2.97515 D152 -2.91019 -0.00001 -0.00054 -0.00030 -0.00084 -2.91102 D153 3.07247 -0.00002 -0.00001 -0.00041 -0.00043 3.07204 D154 1.06679 0.00002 0.00016 -0.00025 -0.00009 1.06669 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.012369 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-2.035238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703717 2.010546 -1.589453 2 6 0 -2.026606 2.032745 -1.075987 3 6 0 -1.951450 2.310935 0.320502 4 6 0 -0.581796 2.465763 0.661322 5 6 0 0.189579 2.274369 -0.515069 6 6 0 -1.668722 -2.333298 0.496908 7 6 0 -2.210321 -2.003669 -0.774276 8 6 0 -3.153820 -0.956079 -0.594458 9 6 0 -3.200306 -0.641564 0.792159 10 6 0 -2.285192 -1.495473 1.465746 11 1 0 -0.414710 1.792426 -2.617373 12 1 0 -2.938795 1.854291 -1.643784 13 1 0 -2.795539 2.385069 1.005104 14 1 0 -0.182724 2.651637 1.658225 15 1 0 1.274618 2.300053 -0.577080 16 1 0 -0.880503 -3.060990 0.688042 17 1 0 -1.930301 -2.457790 -1.725175 18 1 0 -3.736240 -0.477978 -1.380523 19 1 0 -3.824036 0.121607 1.254956 20 1 0 -2.072014 -1.491761 2.535112 21 16 0 0.694560 -1.189386 -1.701068 22 16 0 2.476271 -0.169922 -1.641256 23 16 0 3.327860 -0.601125 0.174923 24 16 0 2.410268 0.535500 1.616526 25 16 0 0.645533 -0.413903 2.065519 26 21 0 -0.906384 0.035098 -0.008121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419218 0.000000 3 C 2.301087 1.425909 0.000000 4 C 2.299582 2.300700 1.419888 0.000000 5 C 1.421929 2.298801 2.298591 1.419699 0.000000 6 C 4.914582 4.654505 4.656174 4.923355 5.070303 7 C 4.364435 4.051841 4.458852 4.968788 4.912058 8 C 3.974152 3.230411 3.599476 4.461086 4.649776 9 C 4.351864 3.466910 3.240270 4.065611 4.658630 10 C 4.911972 4.356098 3.988948 4.386347 4.925426 11 H 1.089825 2.243175 3.355820 3.351289 2.239891 12 H 2.241192 1.089187 2.245393 3.353036 3.352191 13 H 3.353761 2.246403 1.089340 2.241730 3.351732 14 H 3.351096 3.355420 2.243652 1.089781 2.236995 15 H 2.241099 3.349395 3.348625 2.237716 1.087114 16 H 5.562258 5.511033 5.489953 5.534883 5.573024 17 H 4.635618 4.538240 5.189025 5.635176 5.324620 18 H 3.928435 3.052756 3.722499 4.773390 4.872010 19 H 4.625489 3.509486 3.028686 4.044698 4.886356 20 H 5.581257 5.046210 4.402219 4.625347 5.348097 21 S 3.493880 4.263520 4.831186 4.535425 3.695835 22 S 3.856092 5.044520 5.441311 4.647631 3.531546 23 S 5.117368 6.096914 6.030953 4.992774 4.312002 24 S 4.706481 5.401594 4.884305 3.686567 3.535367 25 S 4.588818 4.795359 4.148993 3.430828 3.754215 26 Sc 2.538520 2.527020 2.525785 2.541976 2.544105 6 7 8 9 10 6 C 0.000000 7 C 1.420526 0.000000 8 C 2.300723 1.421256 0.000000 9 C 2.301063 2.299809 1.422599 0.000000 10 C 1.421490 2.298166 2.299978 1.421378 0.000000 11 H 5.319106 4.586018 4.375979 5.030781 5.566044 12 H 4.871504 4.021265 3.007574 3.497355 4.617065 13 H 4.877599 4.771760 3.721591 3.060995 3.940971 14 H 5.329768 5.630282 5.188218 4.549840 4.653594 15 H 5.593268 5.541273 5.496705 5.527466 5.590296 16 H 1.089659 2.241588 3.353122 3.353498 2.242503 17 H 2.240887 1.090342 2.242912 3.353888 3.351713 18 H 3.352848 2.241361 1.088895 2.243776 3.352922 19 H 3.353591 3.352410 2.242973 1.088875 2.242190 20 H 2.241675 3.351601 3.354321 2.243606 1.090414 21 S 3.424139 3.155999 4.011115 4.656852 4.359050 22 S 5.141294 5.106704 5.780290 6.194150 5.837986 23 S 5.298106 5.791334 6.536827 6.557406 5.828588 24 S 5.110940 5.789055 6.170279 5.791685 5.118099 25 S 3.391223 4.329860 4.669531 4.057555 3.180986 26 Sc 2.538801 2.538466 2.525310 2.521983 2.532990 11 12 13 14 15 11 H 0.000000 12 H 2.706051 0.000000 13 H 4.375147 2.705338 0.000000 14 H 4.367241 4.374351 2.706368 0.000000 15 H 2.697092 4.369144 4.367690 2.691476 0.000000 16 H 5.890532 5.816697 5.781648 5.836288 5.914885 17 H 4.599714 4.429190 5.626397 6.372414 5.850359 18 H 4.209168 2.478851 3.843589 5.626363 5.785472 19 H 5.423105 3.491208 2.498699 4.452284 5.839371 20 H 6.330927 5.423149 4.230157 4.637466 5.938311 21 S 3.310785 4.740097 5.681627 5.177637 3.711603 22 S 3.627862 5.781037 6.428311 5.090975 2.945712 23 S 5.247173 6.971924 6.863131 5.010473 3.632925 24 S 5.242734 6.401665 5.558343 3.347145 3.035664 25 S 5.284077 5.634806 4.560669 3.201473 3.839874 26 Sc 3.184045 3.180495 3.180864 3.185384 3.195389 16 17 18 19 20 16 H 0.000000 17 H 2.699915 0.000000 18 H 4.371058 2.701824 0.000000 19 H 4.372036 4.372722 2.704248 0.000000 20 H 2.700713 4.370737 4.373741 2.703948 0.000000 21 S 3.419293 2.915360 4.498982 5.556481 5.068588 22 S 5.005180 4.965809 6.225607 6.940238 6.314761 23 S 4.901483 5.891166 7.234368 7.269004 5.960064 24 S 4.962459 6.242379 6.912959 6.258481 5.004442 25 S 3.351611 5.018143 5.574876 4.573929 2.960972 26 Sc 3.173495 3.195492 3.186663 3.180493 3.187165 21 22 23 24 25 21 S 0.000000 22 S 2.053626 0.000000 23 S 3.286283 2.051742 0.000000 24 S 4.114039 3.333935 2.052343 0.000000 25 S 3.845901 4.141414 3.286987 2.053595 0.000000 26 Sc 2.632195 3.761851 4.285687 3.726938 2.628694 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779654 2.199960 -1.351394 2 6 0 -2.098502 2.161023 -0.828612 3 6 0 -2.012508 2.275496 0.590091 4 6 0 -0.640268 2.391263 0.935974 5 6 0 0.121944 2.338408 -0.260599 6 6 0 -1.727516 -2.357554 0.224596 7 6 0 -2.279078 -1.883348 -0.995568 8 6 0 -3.221348 -0.864710 -0.688207 9 6 0 -3.257077 -0.713145 0.725844 10 6 0 -2.336571 -1.638392 1.288783 11 1 0 -0.498632 2.102816 -2.399873 12 1 0 -3.015058 2.048608 -1.406207 13 1 0 -2.851246 2.268825 1.285172 14 1 0 -0.233467 2.460730 1.944592 15 1 0 1.206462 2.372299 -0.327594 16 1 0 -0.937689 -3.101634 0.323966 17 1 0 -2.006397 -2.223842 -1.994846 18 1 0 -3.809975 -0.299328 -1.409008 19 1 0 -3.877325 -0.009467 1.278817 20 1 0 -2.115059 -1.758465 2.349687 21 16 0 0.618328 -0.963912 -1.844102 22 16 0 2.400254 0.043693 -1.680249 23 16 0 3.266068 -0.594253 0.067045 24 16 0 2.359530 0.366546 1.637767 25 16 0 0.598534 -0.630449 1.987263 26 21 0 -0.969599 0.054260 -0.008273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4608205 0.2682270 0.2625373 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.3618579140 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30647 LenP2D= 69158. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.98D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.004125 -0.000243 -0.000273 Ang= 0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16765488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2050. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 784 534. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1015 207. Error on total polarization charges = 0.02604 SCF Done: E(RMN15L) = -3138.69162204 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30647 LenP2D= 69158. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044046 -0.000085671 -0.000029498 2 6 0.000041833 0.000047969 -0.000004174 3 6 0.000109956 0.000064933 0.000022607 4 6 0.000142487 -0.000071027 -0.000019375 5 6 0.000033435 -0.000080428 -0.000013532 6 6 0.000066697 0.000048183 -0.000018203 7 6 0.000156016 0.000008520 -0.000052218 8 6 0.000036278 -0.000084661 -0.000039098 9 6 -0.000004037 -0.000051012 -0.000032855 10 6 0.000055378 0.000025421 -0.000024674 11 1 -0.000007878 0.000014132 -0.000019504 12 1 -0.000000973 -0.000033074 0.000005059 13 1 0.000004744 -0.000015827 -0.000003622 14 1 0.000011223 0.000037071 -0.000019014 15 1 0.000017923 0.000038888 -0.000023756 16 1 -0.000041404 -0.000029728 0.000032715 17 1 -0.000060033 -0.000049164 0.000021512 18 1 0.000013769 0.000007397 -0.000011349 19 1 0.000015247 0.000035510 0.000003031 20 1 -0.000038950 0.000002924 0.000014656 21 16 -0.000173135 -0.000103581 -0.000161826 22 16 0.000067731 0.000063666 0.000100420 23 16 -0.000011803 0.000005978 -0.000009668 24 16 0.000070908 0.000051159 -0.000110546 25 16 -0.000148820 -0.000032898 0.000192970 26 21 -0.000312545 0.000185318 0.000199941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312545 RMS 0.000078045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133108 RMS 0.000028607 Search for a local minimum. Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.23D-05 DEPred=-2.04D-06 R= 6.03D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.1063D+00 8.4212D-02 Trust test= 6.03D+00 RLast= 2.81D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00570 0.00841 0.01740 0.01778 Eigenvalues --- 0.02387 0.02445 0.02446 0.02470 0.02492 Eigenvalues --- 0.02525 0.02597 0.02657 0.02688 0.02717 Eigenvalues --- 0.02755 0.02964 0.03155 0.03283 0.03328 Eigenvalues --- 0.03341 0.03368 0.03403 0.03414 0.03460 Eigenvalues --- 0.03857 0.04016 0.05080 0.05142 0.05180 Eigenvalues --- 0.06037 0.06846 0.07295 0.07514 0.07608 Eigenvalues --- 0.07708 0.07757 0.08094 0.08105 0.09319 Eigenvalues --- 0.10070 0.14778 0.15802 0.17125 0.18266 Eigenvalues --- 0.18322 0.18568 0.24947 0.26932 0.28289 Eigenvalues --- 0.28991 0.29371 0.29460 0.30628 0.30680 Eigenvalues --- 0.31537 0.31776 0.32667 0.33284 0.34929 Eigenvalues --- 0.34948 0.34964 0.34991 0.35015 0.35028 Eigenvalues --- 0.35087 0.35146 0.35150 0.35164 0.35171 Eigenvalues --- 0.35509 0.36524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.60441388D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.05374 3.00000 -1.94626 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00132958 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68193 -0.00003 -0.00001 -0.00004 -0.00004 2.68189 R2 2.68706 0.00002 -0.00005 0.00009 0.00007 2.68712 R3 2.05947 0.00000 0.00001 -0.00001 0.00000 2.05947 R4 4.79711 -0.00000 0.00031 0.00043 0.00073 4.79784 R5 2.69458 0.00002 -0.00002 0.00007 0.00006 2.69464 R6 2.05827 0.00000 -0.00001 -0.00000 -0.00001 2.05826 R7 4.77538 -0.00003 0.00062 -0.00015 0.00047 4.77584 R8 2.68320 -0.00001 -0.00002 0.00002 0.00002 2.68322 R9 2.05855 0.00000 -0.00000 0.00001 0.00001 2.05856 R10 4.77304 -0.00003 0.00040 -0.00036 0.00003 4.77307 R11 2.68284 -0.00003 -0.00000 -0.00007 -0.00005 2.68279 R12 2.05939 -0.00000 -0.00000 -0.00002 -0.00002 2.05937 R13 4.80364 0.00001 0.00018 0.00045 0.00062 4.80426 R14 2.05435 0.00001 -0.00002 0.00005 0.00003 2.05438 R15 4.80766 0.00001 0.00004 0.00080 0.00083 4.80849 R16 2.68440 -0.00002 0.00003 0.00004 0.00006 2.68447 R17 2.68623 -0.00000 0.00011 -0.00001 0.00009 2.68631 R18 2.05916 0.00000 -0.00001 -0.00001 -0.00001 2.05914 R19 4.79764 0.00001 -0.00004 -0.00084 -0.00087 4.79677 R20 2.68578 -0.00002 -0.00001 -0.00003 -0.00004 2.68575 R21 2.06045 -0.00000 0.00001 -0.00002 -0.00001 2.06044 R22 4.79701 0.00002 0.00011 0.00031 0.00042 4.79742 R23 2.68832 0.00002 -0.00005 -0.00003 -0.00008 2.68824 R24 2.05771 0.00000 -0.00002 0.00000 -0.00001 2.05770 R25 4.77214 -0.00002 0.00094 0.00006 0.00100 4.77315 R26 2.68601 -0.00002 -0.00000 0.00006 0.00007 2.68608 R27 2.05768 0.00001 -0.00001 0.00002 0.00000 2.05768 R28 4.76586 -0.00004 0.00068 -0.00051 0.00016 4.76602 R29 2.06058 0.00000 0.00001 0.00000 0.00001 2.06060 R30 4.78666 -0.00002 -0.00021 -0.00082 -0.00102 4.78563 R31 3.88079 0.00010 -0.00049 0.00066 0.00016 3.88095 R32 4.97413 0.00002 -0.00017 0.00045 0.00028 4.97441 R33 3.87723 -0.00006 0.00037 0.00012 0.00049 3.87772 R34 3.87837 -0.00004 0.00038 0.00016 0.00054 3.87891 R35 3.88073 0.00010 -0.00053 0.00053 0.00001 3.88074 R36 4.96751 0.00005 0.00018 0.00084 0.00102 4.96853 A1 1.88527 -0.00001 0.00002 -0.00001 0.00001 1.88528 A2 2.20379 0.00002 -0.00005 -0.00011 -0.00017 2.20362 A3 2.19346 -0.00002 0.00002 0.00013 0.00015 2.19360 A4 2.04089 0.00001 -0.00051 0.00019 -0.00031 2.04058 A5 1.88415 -0.00000 0.00000 0.00001 0.00001 1.88416 A6 2.20121 -0.00002 -0.00001 0.00005 0.00004 2.20126 A7 2.19772 0.00003 0.00001 -0.00006 -0.00005 2.19766 A8 2.05108 -0.00002 0.00037 -0.00034 0.00003 2.05111 A9 1.88304 0.00001 -0.00002 -0.00003 -0.00004 1.88300 A10 2.19929 -0.00001 0.00002 -0.00005 -0.00003 2.19926 A11 2.20084 0.00000 -0.00000 0.00008 0.00007 2.20091 A12 2.05295 -0.00002 0.00036 -0.00030 0.00007 2.05302 A13 1.88653 -0.00001 0.00002 0.00003 0.00005 1.88658 A14 2.20361 -0.00000 -0.00007 -0.00009 -0.00016 2.20345 A15 2.19201 0.00002 0.00002 0.00006 0.00008 2.19209 A16 2.03842 0.00002 -0.00058 0.00012 -0.00045 2.03796 A17 1.88574 0.00002 -0.00002 -0.00000 -0.00003 1.88571 A18 2.19977 0.00002 -0.00003 0.00004 0.00002 2.19978 A19 2.19738 -0.00003 0.00002 -0.00004 -0.00002 2.19736 A20 2.05119 0.00002 -0.00113 0.00003 -0.00109 2.05009 A21 1.88367 0.00002 -0.00004 -0.00000 -0.00004 1.88363 A22 2.19904 -0.00003 -0.00007 0.00003 -0.00004 2.19900 A23 2.19909 0.00001 0.00005 -0.00000 0.00004 2.19913 A24 2.02715 0.00003 -0.00104 0.00008 -0.00096 2.02619 A25 1.88696 -0.00001 0.00001 0.00002 0.00003 1.88699 A26 2.19674 0.00001 -0.00004 0.00014 0.00010 2.19684 A27 2.19916 0.00000 0.00001 -0.00015 -0.00015 2.19901 A28 2.05534 0.00004 -0.00093 0.00053 -0.00040 2.05494 A29 1.88386 0.00000 0.00002 -0.00001 0.00001 1.88387 A30 2.19861 -0.00001 0.00008 -0.00010 -0.00002 2.19859 A31 2.20072 0.00000 -0.00010 0.00011 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0.00043 -0.52671 D149 2.50249 -0.00000 0.00028 -0.00067 -0.00039 2.50210 D150 2.38552 0.00001 -0.00031 -0.00089 -0.00119 2.38433 D151 2.97515 0.00001 -0.00044 -0.00095 -0.00139 2.97376 D152 -2.91102 0.00001 0.00001 -0.00064 -0.00064 -2.91166 D153 3.07204 -0.00001 0.00033 -0.00058 -0.00026 3.07179 D154 1.06669 0.00002 0.00022 -0.00023 -0.00001 1.06669 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007037 0.001800 NO RMS Displacement 0.001330 0.001200 NO Predicted change in Energy=-1.252155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705747 2.010596 -1.589378 2 6 0 -2.027866 2.033227 -1.074008 3 6 0 -1.950620 2.311494 0.322385 4 6 0 -0.580431 2.466295 0.661098 5 6 0 0.189200 2.274446 -0.516327 6 6 0 -1.668822 -2.333041 0.496778 7 6 0 -2.209583 -2.003968 -0.774943 8 6 0 -3.153757 -0.956836 -0.596163 9 6 0 -3.201621 -0.642064 0.790306 10 6 0 -2.286592 -1.495304 1.464931 11 1 0 -0.418433 1.791847 -2.617639 12 1 0 -2.940953 1.855037 -1.640435 13 1 0 -2.793741 2.386156 1.008127 14 1 0 -0.179963 2.651887 1.657482 15 1 0 1.274212 2.298674 -0.579653 16 1 0 -0.879868 -3.059750 0.688583 17 1 0 -1.928157 -2.457624 -1.725643 18 1 0 -3.735703 -0.479187 -1.382845 19 1 0 -3.826048 0.121040 1.252273 20 1 0 -2.073862 -1.490596 2.534389 21 16 0 0.695149 -1.190058 -1.698822 22 16 0 2.477752 -0.171856 -1.641168 23 16 0 3.329200 -0.601345 0.175777 24 16 0 2.411794 0.535933 1.617390 25 16 0 0.646776 -0.413097 2.066078 26 21 0 -0.906802 0.035197 -0.007155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419197 0.000000 3 C 2.301105 1.425942 0.000000 4 C 2.299567 2.300697 1.419897 0.000000 5 C 1.421965 2.298821 2.298616 1.419671 0.000000 6 C 4.913933 4.654092 4.656342 4.923943 5.070262 7 C 4.363662 4.052333 4.460314 4.969868 4.911809 8 C 3.973020 3.230548 3.601840 4.463243 4.650045 9 C 4.350735 3.465624 3.241521 4.068074 4.659505 10 C 4.911131 4.354730 3.988734 4.387641 4.926047 11 H 1.089826 2.243064 3.355796 3.351303 2.240007 12 H 2.241194 1.089182 2.245389 3.353021 3.352220 13 H 3.353774 2.246421 1.089344 2.241783 3.351772 14 H 3.351089 3.355371 2.243563 1.089770 2.237003 15 H 2.241154 3.349413 3.348638 2.237691 1.087128 16 H 5.561280 5.510266 5.489159 5.534219 5.572105 17 H 4.634420 4.538977 5.190319 5.635412 5.323358 18 H 3.927125 3.053573 3.725887 4.775909 4.872188 19 H 4.624033 3.507349 3.029853 4.047682 4.887465 20 H 5.579923 5.043805 4.400459 4.625639 5.348257 21 S 3.495522 4.265533 4.831794 4.534891 3.695547 22 S 3.860109 5.048233 5.443624 4.648951 3.533714 23 S 5.120430 6.099269 6.031801 4.993112 4.313790 24 S 4.709251 5.403341 4.884701 3.687031 3.537668 25 S 4.589767 4.795660 4.148533 3.430875 3.755140 26 Sc 2.538908 2.527267 2.525802 2.542305 2.544545 6 7 8 9 10 6 C 0.000000 7 C 1.420558 0.000000 8 C 2.300759 1.421236 0.000000 9 C 2.301094 2.299766 1.422557 0.000000 10 C 1.421536 2.298196 2.300006 1.421413 0.000000 11 H 5.317684 4.583880 4.373056 5.028334 5.564418 12 H 4.870932 4.021926 3.007061 3.494561 4.614787 13 H 4.878293 4.774282 3.725447 3.063321 3.941015 14 H 5.330425 5.631432 5.190881 4.553298 4.655550 15 H 5.592220 5.539647 5.495956 5.527912 5.590520 16 H 1.089653 2.241590 3.353116 3.353518 2.242561 17 H 2.240966 1.090337 2.242807 3.353799 3.351760 18 H 3.352873 2.241326 1.088889 2.243738 3.352945 19 H 3.353641 3.352346 2.242879 1.088876 2.242257 20 H 2.241792 3.351664 3.354315 2.243585 1.090421 21 S 3.422780 3.154911 4.010527 4.656272 4.358128 22 S 5.141557 5.106671 5.781188 6.195841 5.839379 23 S 5.299248 5.792178 6.538425 6.559796 5.830798 24 S 5.112554 5.790637 6.172806 5.795013 5.120937 25 S 3.392769 4.331404 4.671963 4.060811 3.183898 26 Sc 2.538341 2.538687 2.525840 2.522067 2.532448 11 12 13 14 15 11 H 0.000000 12 H 2.705924 0.000000 13 H 4.375096 2.705298 0.000000 14 H 4.367286 4.374275 2.706309 0.000000 15 H 2.697278 4.369174 4.367716 2.691497 0.000000 16 H 5.889144 5.816143 5.781255 5.835359 5.912799 17 H 4.597057 4.430808 5.628938 6.372504 5.847293 18 H 4.205543 2.479230 3.848926 5.629431 5.784538 19 H 5.420299 3.486817 2.501203 4.456827 5.840436 20 H 6.329160 5.419802 4.228109 4.638532 5.938470 21 S 3.313012 4.743126 5.682361 5.176015 3.709327 22 S 3.632839 5.785383 6.430461 5.090978 2.945987 23 S 5.251218 6.974758 6.863554 5.009311 3.633698 24 S 5.246234 6.403542 5.558068 3.346053 3.037819 25 S 5.285230 5.635110 4.559851 3.200714 3.840217 26 Sc 3.184171 3.180752 3.180934 3.185337 3.194981 16 17 18 19 20 16 H 0.000000 17 H 2.699991 0.000000 18 H 4.371031 2.701656 0.000000 19 H 4.372087 4.372583 2.704123 0.000000 20 H 2.700901 4.370841 4.373716 2.703951 0.000000 21 S 3.417035 2.913619 4.498625 5.556002 5.067328 22 S 5.004127 4.964264 6.226413 6.942311 6.315975 23 S 4.901324 5.890753 7.235819 7.271744 5.962122 24 S 4.962525 6.242790 6.915461 6.262277 5.006876 25 S 3.351553 5.018718 5.577237 4.577525 2.963476 26 Sc 3.172298 3.195391 3.187444 3.180491 3.185831 21 22 23 24 25 21 S 0.000000 22 S 2.053713 0.000000 23 S 3.286172 2.052002 0.000000 24 S 4.113779 3.335193 2.052629 0.000000 25 S 3.844539 4.141780 3.286955 2.053598 0.000000 26 Sc 2.632344 3.764051 4.287466 3.728667 2.629234 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783235 2.192428 -1.363557 2 6 0 -2.101086 2.156221 -0.838126 3 6 0 -2.012492 2.278649 0.579786 4 6 0 -0.639634 2.396929 0.922393 5 6 0 0.120381 2.337340 -0.275227 6 6 0 -1.727241 -2.356346 0.237771 7 6 0 -2.278575 -1.889544 -0.985386 8 6 0 -3.221706 -0.869835 -0.684373 9 6 0 -3.258316 -0.710196 0.728724 10 6 0 -2.337403 -1.631502 1.297520 11 1 0 -0.504284 2.088980 -2.411986 12 1 0 -3.018717 2.040461 -1.413340 13 1 0 -2.849983 2.275980 1.276400 14 1 0 -0.231075 2.471866 1.929896 15 1 0 1.204826 2.369870 -0.344294 16 1 0 -0.936421 -3.098735 0.341718 17 1 0 -2.004772 -2.235037 -1.982632 18 1 0 -3.810305 -0.308996 -1.408729 19 1 0 -3.879259 -0.003626 1.277212 20 1 0 -2.115895 -1.744665 2.359192 21 16 0 0.618112 -0.974671 -1.837251 22 16 0 2.400684 0.033325 -1.681948 23 16 0 3.267218 -0.593085 0.069463 24 16 0 2.361189 0.376768 1.635280 25 16 0 0.600333 -0.618382 1.990702 26 21 0 -0.970422 0.054084 -0.007645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4608118 0.2680953 0.2623796 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.0674556844 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30644 LenP2D= 69153. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.98D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002842 -0.000153 -0.000123 Ang= 0.33 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16779675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1224 707. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1394 700. Error on total polarization charges = 0.02604 SCF Done: E(RMN15L) = -3138.69162569 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30644 LenP2D= 69153. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041101 -0.000130729 -0.000018277 2 6 0.000034360 0.000058340 0.000040647 3 6 0.000091721 0.000056564 -0.000006380 4 6 0.000137452 -0.000127434 0.000021888 5 6 0.000035864 -0.000172726 0.000006484 6 6 0.000068956 0.000076525 -0.000006740 7 6 0.000200305 0.000049353 -0.000069689 8 6 0.000049197 -0.000106942 -0.000044523 9 6 0.000010600 -0.000042376 -0.000007186 10 6 0.000093917 0.000069558 -0.000026340 11 1 0.000004594 0.000027996 -0.000025589 12 1 -0.000002309 -0.000038239 0.000001592 13 1 0.000003283 -0.000020652 0.000003417 14 1 0.000028318 0.000053443 -0.000021479 15 1 0.000025757 0.000077755 -0.000029700 16 1 -0.000058687 -0.000055184 0.000039253 17 1 -0.000072211 -0.000079527 0.000028244 18 1 0.000012253 0.000012181 -0.000016810 19 1 0.000012755 0.000039534 0.000012913 20 1 -0.000050967 -0.000028572 0.000018108 21 16 -0.000162677 -0.000071119 -0.000271024 22 16 0.000011520 0.000079832 0.000242693 23 16 -0.000021712 0.000028401 -0.000021383 24 16 0.000045517 0.000020418 -0.000236514 25 16 -0.000192272 -0.000069123 0.000288434 26 21 -0.000264432 0.000292724 0.000097960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292724 RMS 0.000098473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244451 RMS 0.000043891 Search for a local minimum. Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.65D-06 DEPred=-1.25D-08 R= 2.92D+02 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.1063D+00 5.2249D-02 Trust test= 2.92D+02 RLast= 1.74D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00286 0.00571 0.00832 0.01737 0.01797 Eigenvalues --- 0.02385 0.02443 0.02450 0.02456 0.02475 Eigenvalues --- 0.02522 0.02593 0.02654 0.02688 0.02717 Eigenvalues --- 0.02756 0.02924 0.03141 0.03279 0.03297 Eigenvalues --- 0.03328 0.03366 0.03394 0.03411 0.03433 Eigenvalues --- 0.03863 0.04016 0.05014 0.05143 0.05170 Eigenvalues --- 0.05988 0.06702 0.07307 0.07337 0.07607 Eigenvalues --- 0.07645 0.07723 0.07816 0.08105 0.08792 Eigenvalues --- 0.09325 0.14753 0.15584 0.17079 0.18253 Eigenvalues --- 0.18313 0.18538 0.23394 0.26910 0.27605 Eigenvalues --- 0.28993 0.29371 0.29457 0.29940 0.30666 Eigenvalues --- 0.30891 0.31571 0.31934 0.32807 0.34908 Eigenvalues --- 0.34930 0.34948 0.34987 0.35015 0.35031 Eigenvalues --- 0.35076 0.35103 0.35149 0.35160 0.35165 Eigenvalues --- 0.35212 0.36338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.31550768D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68266 -2.00000 1.97002 -0.65268 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075816 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 -0.00002 0.00001 -0.00005 -0.00004 2.68185 R2 2.68712 0.00002 -0.00007 0.00005 -0.00002 2.68710 R3 2.05947 0.00001 -0.00001 0.00002 0.00001 2.05948 R4 4.79784 -0.00003 -0.00015 -0.00012 -0.00027 4.79757 R5 2.69464 0.00001 0.00005 0.00010 0.00014 2.69478 R6 2.05826 0.00001 0.00001 0.00001 0.00002 2.05828 R7 4.77584 -0.00005 -0.00041 -0.00057 -0.00097 4.77487 R8 2.68322 0.00000 -0.00006 -0.00001 -0.00007 2.68315 R9 2.05856 0.00000 -0.00001 0.00000 -0.00000 2.05856 R10 4.77307 -0.00005 -0.00004 -0.00063 -0.00068 4.77240 R11 2.68279 -0.00002 0.00006 -0.00006 -0.00002 2.68277 R12 2.05937 0.00000 0.00001 -0.00003 -0.00002 2.05935 R13 4.80426 -0.00002 0.00000 0.00014 0.00015 4.80441 R14 2.05438 0.00002 -0.00002 0.00004 0.00002 2.05439 R15 4.80849 -0.00002 0.00006 0.00058 0.00065 4.80914 R16 2.68447 -0.00002 -0.00004 0.00003 -0.00000 2.68447 R17 2.68631 -0.00001 0.00001 -0.00000 0.00002 2.68633 R18 2.05914 0.00001 -0.00001 -0.00001 -0.00002 2.05913 R19 4.79677 0.00001 0.00062 -0.00051 0.00010 4.79687 R20 2.68575 -0.00002 0.00004 -0.00002 0.00002 2.68576 R21 2.06044 -0.00000 0.00001 -0.00003 -0.00003 2.06041 R22 4.79742 0.00002 -0.00017 0.00009 -0.00008 4.79734 R23 2.68824 0.00005 0.00001 0.00001 0.00002 2.68827 R24 2.05770 0.00001 0.00001 0.00000 0.00001 2.05772 R25 4.77315 -0.00005 -0.00044 -0.00007 -0.00051 4.77264 R26 2.68608 -0.00002 -0.00004 0.00005 0.00001 2.68609 R27 2.05768 0.00002 -0.00001 0.00003 0.00002 2.05770 R28 4.76602 -0.00007 0.00012 -0.00083 -0.00071 4.76530 R29 2.06060 0.00001 -0.00001 0.00001 0.00000 2.06060 R30 4.78563 -0.00003 0.00074 -0.00113 -0.00040 4.78524 R31 3.88095 0.00005 -0.00006 0.00068 0.00062 3.88158 R32 4.97441 0.00002 -0.00020 0.00039 0.00019 4.97460 R33 3.87772 -0.00014 0.00001 0.00003 0.00004 3.87776 R34 3.87891 -0.00013 -0.00005 0.00009 0.00003 3.87894 R35 3.88074 0.00008 -0.00004 0.00064 0.00060 3.88134 R36 4.96853 0.00005 -0.00071 0.00118 0.00047 4.96901 A1 1.88528 -0.00001 0.00002 -0.00001 0.00001 1.88529 A2 2.20362 0.00003 0.00002 -0.00012 -0.00010 2.20353 A3 2.19360 -0.00002 -0.00005 0.00015 0.00010 2.19370 A4 2.04058 0.00002 0.00000 0.00023 0.00023 2.04081 A5 1.88416 0.00000 -0.00003 0.00001 -0.00003 1.88414 A6 2.20126 -0.00003 0.00003 0.00005 0.00008 2.20134 A7 2.19766 0.00003 0.00000 -0.00006 -0.00006 2.19760 A8 2.05111 -0.00001 -0.00010 -0.00054 -0.00064 2.05047 A9 1.88300 0.00001 0.00002 -0.00004 -0.00002 1.88298 A10 2.19926 -0.00001 0.00000 -0.00007 -0.00007 2.19919 A11 2.20091 0.00000 -0.00002 0.00011 0.00009 2.20100 A12 2.05302 -0.00001 -0.00010 -0.00039 -0.00050 2.05252 A13 1.88658 -0.00002 -0.00001 0.00003 0.00002 1.88660 A14 2.20345 0.00001 -0.00003 -0.00006 -0.00009 2.20336 A15 2.19209 0.00001 0.00004 0.00004 0.00008 2.19218 A16 2.03796 0.00003 0.00009 0.00031 0.00040 2.03836 A17 1.88571 0.00002 0.00001 0.00001 0.00002 1.88573 A18 2.19978 0.00001 -0.00003 -0.00000 -0.00004 2.19975 A19 2.19736 -0.00003 0.00004 -0.00001 0.00003 2.19739 A20 2.05009 0.00004 0.00038 0.00038 0.00075 2.05085 A21 1.88363 0.00003 -0.00000 -0.00000 -0.00001 1.88363 A22 2.19900 -0.00003 -0.00001 0.00007 0.00006 2.19906 A23 2.19913 0.00000 0.00002 -0.00005 -0.00003 2.19910 A24 2.02619 0.00005 0.00027 0.00043 0.00070 2.02688 A25 1.88699 -0.00002 -0.00001 0.00001 0.00000 1.88700 A26 2.19684 0.00001 0.00002 0.00013 0.00014 2.19698 A27 2.19901 0.00001 -0.00001 -0.00012 -0.00013 2.19888 A28 2.05494 0.00005 -0.00012 0.00082 0.00070 2.05564 A29 1.88387 0.00001 -0.00000 0.00000 0.00000 1.88387 A30 2.19859 -0.00001 0.00004 -0.00011 -0.00007 2.19851 A31 2.20073 -0.00000 -0.00004 0.00011 0.00007 2.20080 A32 2.06192 -0.00000 -0.00029 -0.00007 -0.00036 2.06156 A33 1.88398 -0.00001 -0.00001 -0.00000 -0.00001 1.88397 A34 2.19921 0.00003 0.00001 0.00004 0.00005 2.19926 A35 2.19998 -0.00002 -0.00000 -0.00004 -0.00004 2.19994 A36 2.05753 -0.00002 0.00003 -0.00044 -0.00041 2.05712 A37 1.88627 -0.00001 0.00002 -0.00001 0.00001 1.88628 A38 2.19658 -0.00000 -0.00001 0.00021 0.00020 2.19678 A39 2.19998 0.00002 -0.00000 -0.00020 -0.00020 2.19978 A40 2.05016 0.00003 0.00033 -0.00002 0.00031 2.05047 A41 1.85398 -0.00024 -0.00034 -0.00067 -0.00101 1.85297 A42 1.85589 0.00016 -0.00007 0.00014 0.00007 1.85597 A43 1.89701 -0.00016 -0.00001 0.00020 0.00019 1.89719 A44 1.85619 0.00016 -0.00007 -0.00007 -0.00014 1.85606 A45 1.83048 -0.00024 0.00024 -0.00075 -0.00051 1.82997 A46 0.94325 0.00001 0.00002 0.00009 0.00011 0.94336 A47 0.93927 0.00001 0.00002 -0.00000 0.00001 0.93928 A48 2.63295 -0.00001 0.00104 -0.00022 0.00081 2.63376 A49 2.06817 -0.00000 0.00114 -0.00028 0.00086 2.06903 A50 1.80360 0.00000 0.00144 -0.00049 0.00095 1.80455 A51 2.06921 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0.00072 -0.25470 D114 0.06556 0.00001 0.00031 0.00056 0.00088 0.06644 D115 -0.30880 -0.00001 0.00181 -0.00084 0.00097 -0.30783 D116 2.78869 -0.00001 0.00002 -0.00005 -0.00003 2.78866 D117 -2.78889 -0.00002 -0.00001 -0.00007 -0.00007 -2.78897 D118 -2.83110 0.00009 -0.00042 0.00218 0.00176 -2.82934 D119 1.58287 -0.00004 0.00011 0.00021 0.00032 1.58320 D120 -2.02636 -0.00002 0.00122 0.00029 0.00149 -2.02487 D121 -1.93234 0.00001 -0.00044 0.00158 0.00115 -1.93120 D122 -1.37952 0.00002 -0.00071 0.00198 0.00127 -1.37825 D123 -0.83870 0.00003 -0.00022 0.00176 0.00155 -0.83716 D124 -0.77147 0.00002 0.00188 0.00066 0.00255 -0.76892 D125 2.78568 -0.00003 -0.00005 0.00028 0.00022 2.78591 D126 -2.78902 -0.00003 0.00003 0.00020 0.00023 -2.78879 D127 1.97775 0.00008 -0.00053 0.00241 0.00188 1.97963 D128 0.44529 -0.00006 -0.00013 0.00063 0.00050 0.44579 D129 1.24183 0.00007 0.00046 -0.00090 -0.00044 1.24138 D130 1.12458 -0.00000 -0.00106 0.00123 0.00017 1.12475 D131 1.46140 0.00000 -0.00049 0.00099 0.00050 1.46190 D132 1.06947 0.00003 0.00054 0.00063 0.00118 1.07064 D133 0.41254 0.00002 -0.00012 0.00114 0.00102 0.41355 D134 0.56689 -0.00000 -0.00091 0.00121 0.00030 0.56719 D135 -2.48080 0.00001 0.00019 0.00127 0.00146 -2.47934 D136 -3.04281 0.00003 0.00023 0.00140 0.00163 -3.04118 D137 2.91540 -0.00001 0.00029 0.00070 0.00098 2.91639 D138 -3.00747 -0.00006 0.00057 -0.00046 0.00010 -3.00736 D139 -2.39410 -0.00003 0.00045 0.00015 0.00061 -2.39349 D140 -1.05867 -0.00002 -0.00032 0.00107 0.00074 -1.05793 D141 -1.36736 -0.00008 -0.00029 -0.00114 -0.00143 -1.36879 D142 1.39758 0.00007 -0.00040 0.00126 0.00086 1.39844 D143 -1.27815 -0.00005 0.00027 0.00074 0.00101 -1.27714 D144 -0.44590 -0.00002 0.00083 -0.00135 -0.00053 -0.44643 D145 -1.16024 -0.00005 0.00143 -0.00174 -0.00031 -1.16056 D146 -1.45300 0.00002 0.00028 -0.00062 -0.00034 -1.45334 D147 -1.06605 0.00005 -0.00031 -0.00001 -0.00033 -1.06638 D148 -0.52671 0.00003 -0.00006 -0.00035 -0.00041 -0.52711 D149 2.50210 0.00001 0.00039 -0.00124 -0.00085 2.50125 D150 2.38433 0.00003 0.00064 -0.00146 -0.00083 2.38350 D151 2.97376 0.00003 0.00058 -0.00160 -0.00102 2.97274 D152 -2.91166 0.00002 0.00037 -0.00123 -0.00086 -2.91252 D153 3.07179 0.00000 0.00035 -0.00111 -0.00076 3.07102 D154 1.06669 0.00001 0.00016 -0.00087 -0.00071 1.06597 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004517 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-2.360556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704817 2.010782 -1.589058 2 6 0 -2.027036 2.033615 -1.074013 3 6 0 -1.950037 2.311807 0.322485 4 6 0 -0.579921 2.466302 0.661473 5 6 0 0.189913 2.274532 -0.515819 6 6 0 -1.668272 -2.333114 0.497408 7 6 0 -2.208892 -2.004714 -0.774547 8 6 0 -3.153483 -0.957845 -0.596359 9 6 0 -3.201691 -0.642502 0.789980 10 6 0 -2.286470 -1.495149 1.465106 11 1 0 -0.417412 1.792243 -2.617344 12 1 0 -2.940047 1.855209 -1.640513 13 1 0 -2.793311 2.386185 1.008067 14 1 0 -0.179720 2.651969 1.657941 15 1 0 1.274934 2.299073 -0.579040 16 1 0 -0.879504 -3.059861 0.689773 17 1 0 -1.927684 -2.458987 -1.725000 18 1 0 -3.735172 -0.480531 -1.383445 19 1 0 -3.826205 0.120796 1.251534 20 1 0 -2.074297 -1.489985 2.534675 21 16 0 0.692900 -1.189071 -1.701201 22 16 0 2.475664 -0.170572 -1.642033 23 16 0 3.326810 -0.601735 0.174678 24 16 0 2.411043 0.535864 1.617104 25 16 0 0.645613 -0.412604 2.066805 26 21 0 -0.907392 0.035397 -0.007240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419175 0.000000 3 C 2.301127 1.426017 0.000000 4 C 2.299563 2.300712 1.419860 0.000000 5 C 1.421953 2.298801 2.298593 1.419661 0.000000 6 C 4.914368 4.654718 4.656745 4.924004 5.070491 7 C 4.364617 4.053499 4.461260 4.970482 4.912551 8 C 3.974187 3.232007 3.603218 4.464320 4.651134 9 C 4.351335 3.466394 3.242396 4.068766 4.660169 10 C 4.911323 4.355067 3.988946 4.387623 4.926158 11 H 1.089831 2.242994 3.355813 3.351329 2.240056 12 H 2.241228 1.089192 2.245431 3.353024 3.352226 13 H 3.353773 2.246450 1.089342 2.241795 3.351764 14 H 3.351097 3.355370 2.243474 1.089761 2.237034 15 H 2.241131 3.349400 3.348634 2.237705 1.087139 16 H 5.561925 5.511014 5.489605 5.534350 5.572509 17 H 4.636024 4.540610 5.191645 5.636506 5.324710 18 H 3.928354 3.055226 3.727473 4.777147 4.873340 19 H 4.624291 3.507713 3.030456 4.048201 4.887875 20 H 5.579966 5.043870 4.400323 4.625392 5.348247 21 S 3.493601 4.263465 4.830794 4.534761 3.695223 22 S 3.857016 5.045335 5.441357 4.647133 3.531508 23 S 5.117619 6.096554 6.029568 4.991229 4.311591 24 S 4.707807 5.402029 4.883547 3.685876 3.536346 25 S 4.589313 4.794974 4.147585 3.430013 3.754771 26 Sc 2.538765 2.526754 2.525444 2.542383 2.544888 6 7 8 9 10 6 C 0.000000 7 C 1.420558 0.000000 8 C 2.300770 1.421245 0.000000 9 C 2.301117 2.299786 1.422569 0.000000 10 C 1.421546 2.298199 2.300011 1.421419 0.000000 11 H 5.318354 4.584996 4.374179 5.028921 5.564775 12 H 4.871362 4.022871 3.008169 3.494898 4.614860 13 H 4.878346 4.774856 3.726452 3.063867 3.940879 14 H 5.330447 5.631983 5.191906 4.554031 4.655552 15 H 5.592706 5.540565 5.497154 5.528766 5.590909 16 H 1.089643 2.241616 3.353147 3.353539 2.242548 17 H 2.241034 1.090323 2.242731 3.353780 3.351789 18 H 3.352872 2.241300 1.088896 2.243795 3.352974 19 H 3.353663 3.352387 2.242929 1.088887 2.242248 20 H 2.241915 3.351718 3.354280 2.243481 1.090423 21 S 3.423134 3.153468 4.008592 4.655380 4.358421 22 S 5.140623 5.105064 5.779320 6.194334 5.838386 23 S 5.296477 5.789074 6.535710 6.557559 5.828577 24 S 5.111317 5.789502 6.172077 5.794434 5.120034 25 S 3.391965 4.330854 4.671495 4.060158 3.182932 26 Sc 2.538395 2.538645 2.525573 2.521689 2.532239 11 12 13 14 15 11 H 0.000000 12 H 2.705892 0.000000 13 H 4.375073 2.705262 0.000000 14 H 4.367343 4.374246 2.706259 0.000000 15 H 2.697332 4.369189 4.367736 2.691586 0.000000 16 H 5.890116 5.816699 5.781296 5.835413 5.913516 17 H 4.598930 4.432190 5.629801 6.373503 5.848857 18 H 4.206606 2.480723 3.850258 5.630615 5.785710 19 H 5.420500 3.486746 2.501625 4.457449 5.841020 20 H 6.329422 5.419598 4.227553 4.638304 5.938816 21 S 3.310641 4.740215 5.681220 5.176765 3.710143 22 S 3.629568 5.782190 6.428230 5.089954 2.944631 23 S 5.248401 6.971728 6.861347 5.008234 3.632213 24 S 5.244921 6.402101 5.556970 3.345388 3.036889 25 S 5.285132 5.634194 4.558546 3.199992 3.840538 26 Sc 3.184216 3.179777 3.180211 3.185715 3.195893 16 17 18 19 20 16 H 0.000000 17 H 2.700159 0.000000 18 H 4.371044 2.701475 0.000000 19 H 4.372094 4.372576 2.704255 0.000000 20 H 2.701057 4.370960 4.373691 2.703747 0.000000 21 S 3.418928 2.912167 4.495645 5.554882 5.068588 22 S 5.004245 4.963185 6.223941 6.940546 6.315686 23 S 4.899059 5.887942 7.232844 7.269614 5.960749 24 S 4.961540 6.242062 6.914645 6.261724 5.006423 25 S 3.351144 5.018697 5.576748 4.576717 2.962695 26 Sc 3.172890 3.195880 3.186921 3.179823 3.185874 21 22 23 24 25 21 S 0.000000 22 S 2.054042 0.000000 23 S 3.286543 2.052021 0.000000 24 S 4.115649 3.335446 2.052645 0.000000 25 S 3.847468 4.142843 3.287055 2.053915 0.000000 26 Sc 2.632445 3.762983 4.285732 3.728400 2.629485 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780418 2.193192 -1.362305 2 6 0 -2.098465 2.157641 -0.837383 3 6 0 -2.010272 2.279444 0.580684 4 6 0 -0.637482 2.396640 0.923777 5 6 0 0.122889 2.337188 -0.273612 6 6 0 -1.727120 -2.356004 0.237565 7 6 0 -2.277920 -1.889163 -0.985817 8 6 0 -3.221051 -0.869323 -0.685201 9 6 0 -3.258142 -0.709583 0.727884 10 6 0 -2.337539 -1.630977 1.297055 11 1 0 -0.501266 2.090197 -2.410732 12 1 0 -3.015988 2.042297 -1.412870 13 1 0 -2.848023 2.276647 1.276983 14 1 0 -0.229305 2.471101 1.931461 15 1 0 1.207368 2.369546 -0.342367 16 1 0 -0.936836 -3.098892 0.341922 17 1 0 -2.004341 -2.235070 -1.982966 18 1 0 -3.809031 -0.308248 -1.409887 19 1 0 -3.878935 -0.002684 1.276139 20 1 0 -2.116798 -1.744174 2.358885 21 16 0 0.616351 -0.973288 -1.839473 22 16 0 2.399534 0.033964 -1.682014 23 16 0 3.265216 -0.595096 0.068890 24 16 0 2.361044 0.374851 1.635744 25 16 0 0.599275 -0.619172 1.991625 26 21 0 -0.970307 0.054515 -0.007562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4606256 0.2682068 0.2625355 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.1874684203 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30644 LenP2D= 69158. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.98D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000256 -0.000005 0.000236 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16765488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 782 532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 576 502. Error on total polarization charges = 0.02604 SCF Done: E(RMN15L) = -3138.69162902 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30644 LenP2D= 69158. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058021 -0.000093735 -0.000048512 2 6 -0.000000663 0.000037253 0.000086990 3 6 0.000055477 0.000021103 -0.000047472 4 6 0.000123524 -0.000091648 0.000023610 5 6 0.000032090 -0.000155705 -0.000000794 6 6 0.000026089 0.000076823 -0.000005368 7 6 0.000135205 0.000035614 -0.000040532 8 6 0.000063305 -0.000076158 -0.000047939 9 6 0.000014025 -0.000017938 -0.000010892 10 6 0.000040944 0.000063810 -0.000029767 11 1 0.000014772 0.000022354 -0.000011517 12 1 -0.000000507 -0.000026409 -0.000004865 13 1 0.000002607 -0.000007575 0.000008349 14 1 0.000038204 0.000044728 -0.000021118 15 1 0.000003415 0.000067031 -0.000021449 16 1 -0.000041220 -0.000043214 0.000033570 17 1 -0.000046816 -0.000073180 0.000027937 18 1 0.000001558 0.000011129 -0.000012121 19 1 0.000006523 0.000029753 0.000008961 20 1 -0.000029929 -0.000035160 0.000010845 21 16 -0.000038576 -0.000016673 -0.000179150 22 16 -0.000031700 -0.000001607 0.000237279 23 16 -0.000019832 0.000058541 -0.000031514 24 16 -0.000024969 -0.000054259 -0.000222632 25 16 -0.000098464 -0.000027579 0.000190408 26 21 -0.000167040 0.000252702 0.000107695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252702 RMS 0.000076143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205021 RMS 0.000035051 Search for a local minimum. Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.33D-06 DEPred=-2.36D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.1063D+00 3.4900D-02 Trust test= 1.41D+00 RLast= 1.16D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00501 0.00778 0.01718 0.01776 Eigenvalues --- 0.02383 0.02438 0.02447 0.02468 0.02476 Eigenvalues --- 0.02540 0.02596 0.02656 0.02697 0.02722 Eigenvalues --- 0.02755 0.02902 0.03103 0.03198 0.03285 Eigenvalues --- 0.03327 0.03357 0.03380 0.03408 0.03420 Eigenvalues --- 0.03867 0.04014 0.04588 0.05146 0.05161 Eigenvalues --- 0.05509 0.06342 0.06959 0.07443 0.07608 Eigenvalues --- 0.07687 0.07778 0.07799 0.08105 0.08806 Eigenvalues --- 0.09336 0.14738 0.15608 0.17249 0.18196 Eigenvalues --- 0.18323 0.18619 0.22536 0.26880 0.28289 Eigenvalues --- 0.28995 0.29374 0.29451 0.30670 0.30791 Eigenvalues --- 0.31504 0.31635 0.32674 0.32795 0.34929 Eigenvalues --- 0.34931 0.34948 0.35012 0.35023 0.35031 Eigenvalues --- 0.35063 0.35143 0.35149 0.35160 0.35184 Eigenvalues --- 0.35783 0.36453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.00093553D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.63037 0.36963 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00427299 RMS(Int)= 0.00001359 Iteration 2 RMS(Cart)= 0.00001057 RMS(Int)= 0.00001044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 -0.00001 -0.00015 -0.00003 -0.00015 2.68170 R2 2.68710 0.00002 0.00010 0.00014 0.00027 2.68737 R3 2.05948 0.00000 0.00002 0.00000 0.00002 2.05950 R4 4.79757 -0.00002 0.00103 -0.00092 0.00010 4.79767 R5 2.69478 -0.00002 0.00036 -0.00008 0.00029 2.69507 R6 2.05828 0.00001 0.00001 0.00000 0.00001 2.05829 R7 4.77487 -0.00004 -0.00065 -0.00039 -0.00105 4.77383 R8 2.68315 0.00002 -0.00008 0.00005 -0.00003 2.68312 R9 2.05856 0.00001 0.00001 0.00002 0.00002 2.05858 R10 4.77240 -0.00004 -0.00104 -0.00050 -0.00154 4.77086 R11 2.68277 -0.00002 -0.00014 -0.00007 -0.00016 2.68261 R12 2.05935 0.00000 -0.00007 -0.00000 -0.00007 2.05928 R13 4.80441 -0.00001 0.00148 -0.00079 0.00068 4.80509 R14 2.05439 0.00000 0.00009 -0.00001 0.00008 2.05447 R15 4.80914 -0.00002 0.00272 -0.00089 0.00181 4.81095 R16 2.68447 -0.00003 0.00012 -0.00002 0.00007 2.68454 R17 2.68633 -0.00002 0.00020 -0.00010 0.00009 2.68642 R18 2.05913 0.00001 -0.00005 0.00002 -0.00003 2.05910 R19 4.79687 0.00001 -0.00157 -0.00015 -0.00171 4.79517 R20 2.68576 -0.00002 -0.00005 -0.00009 -0.00013 2.68564 R21 2.06041 0.00000 -0.00006 -0.00002 -0.00009 2.06033 R22 4.79734 0.00002 0.00070 -0.00007 0.00064 4.79799 R23 2.68827 0.00004 -0.00012 0.00014 0.00002 2.68828 R24 2.05772 0.00001 -0.00000 0.00001 0.00001 2.05773 R25 4.77264 -0.00004 0.00118 -0.00061 0.00057 4.77321 R26 2.68609 -0.00002 0.00015 -0.00002 0.00013 2.68623 R27 2.05770 0.00001 0.00004 0.00003 0.00007 2.05777 R28 4.76530 -0.00006 -0.00084 -0.00122 -0.00207 4.76324 R29 2.06060 0.00000 0.00003 -0.00000 0.00003 2.06063 R30 4.78524 -0.00002 -0.00269 -0.00098 -0.00367 4.78157 R31 3.88158 -0.00003 0.00134 0.00055 0.00189 3.88347 R32 4.97460 0.00003 0.00087 0.00087 0.00175 4.97635 R33 3.87776 -0.00016 0.00104 -0.00078 0.00026 3.87802 R34 3.87894 -0.00014 0.00113 -0.00060 0.00054 3.87947 R35 3.88134 0.00000 0.00099 0.00071 0.00170 3.88303 R36 4.96901 0.00002 0.00281 0.00032 0.00313 4.97214 A1 1.88529 -0.00001 0.00003 -0.00011 -0.00008 1.88521 A2 2.20353 0.00003 -0.00049 0.00010 -0.00039 2.20313 A3 2.19370 -0.00002 0.00045 0.00005 0.00050 2.19420 A4 2.04081 0.00002 -0.00026 0.00074 0.00049 2.04129 A5 1.88414 0.00000 -0.00002 0.00009 0.00007 1.88421 A6 2.20134 -0.00003 0.00022 -0.00009 0.00013 2.20148 A7 2.19760 0.00002 -0.00021 -0.00001 -0.00023 2.19737 A8 2.05047 -0.00001 -0.00098 -0.00036 -0.00133 2.04914 A9 1.88298 0.00001 -0.00012 -0.00000 -0.00012 1.88286 A10 2.19919 -0.00002 -0.00017 -0.00000 -0.00016 2.19903 A11 2.20100 0.00000 0.00029 0.00000 0.00028 2.20127 A12 2.05252 -0.00001 -0.00068 -0.00023 -0.00090 2.05162 A13 1.88660 -0.00002 0.00013 -0.00003 0.00010 1.88670 A14 2.20336 0.00001 -0.00045 0.00024 -0.00021 2.20315 A15 2.19218 0.00001 0.00029 -0.00016 0.00013 2.19230 A16 2.03836 0.00003 -0.00026 0.00090 0.00064 2.03900 A17 1.88573 0.00002 -0.00002 0.00005 0.00002 1.88575 A18 2.19975 0.00002 -0.00003 0.00007 0.00004 2.19979 A19 2.19739 -0.00003 -0.00000 -0.00009 -0.00008 2.19731 A20 2.05085 0.00003 -0.00096 0.00137 0.00041 2.05126 A21 1.88363 0.00003 -0.00009 0.00008 -0.00000 1.88362 A22 2.19906 -0.00003 0.00002 0.00011 0.00012 2.19918 A23 2.19910 0.00000 0.00003 -0.00011 -0.00008 2.19902 A24 2.02688 0.00004 -0.00079 0.00147 0.00069 2.02757 A25 1.88700 -0.00001 0.00007 -0.00003 0.00004 1.88704 A26 2.19698 0.00001 0.00043 -0.00004 0.00038 2.19736 A27 2.19888 0.00000 -0.00050 0.00013 -0.00038 2.19850 A28 2.05564 0.00004 0.00035 0.00180 0.00215 2.05779 A29 1.88387 0.00000 0.00002 0.00000 0.00002 1.88389 A30 2.19851 -0.00000 -0.00016 -0.00016 -0.00031 2.19820 A31 2.20080 -0.00000 0.00013 0.00015 0.00028 2.20109 A32 2.06156 -0.00000 0.00015 -0.00000 0.00014 2.06171 A33 1.88397 -0.00001 0.00006 -0.00003 0.00002 1.88399 A34 2.19926 0.00002 -0.00011 0.00014 0.00003 2.19929 A35 2.19994 -0.00001 0.00005 -0.00011 -0.00005 2.19989 A36 2.05712 -0.00001 -0.00089 -0.00037 -0.00127 2.05585 A37 1.88628 -0.00001 -0.00006 -0.00001 -0.00008 1.88621 A38 2.19678 -0.00001 0.00057 0.00004 0.00062 2.19739 A39 2.19978 0.00001 -0.00054 0.00001 -0.00053 2.19925 A40 2.05047 0.00002 -0.00163 0.00099 -0.00064 2.04983 A41 1.85297 -0.00017 0.00126 -0.00195 -0.00069 1.85228 A42 1.85597 0.00015 -0.00051 0.00084 0.00033 1.85629 A43 1.89719 -0.00016 0.00167 -0.00072 0.00095 1.89815 A44 1.85606 0.00016 -0.00065 0.00066 0.00001 1.85607 A45 1.82997 -0.00021 0.00099 -0.00318 -0.00220 1.82777 A46 0.94336 0.00000 0.00003 0.00016 0.00020 0.94357 A47 0.93928 0.00001 -0.00028 0.00021 -0.00005 0.93923 A48 2.63376 -0.00001 -0.00049 -0.00126 -0.00175 2.63201 A49 2.06903 -0.00000 -0.00060 -0.00141 -0.00199 2.06704 A50 1.80455 -0.00001 -0.00082 -0.00213 -0.00294 1.80160 A51 2.07002 -0.00000 -0.00106 -0.00221 -0.00327 2.06676 A52 2.63836 -0.00000 -0.00082 -0.00205 -0.00286 2.63549 A53 1.48316 -0.00004 -0.00028 -0.00022 -0.00050 1.48267 A54 2.18572 0.00003 -0.00055 0.00200 0.00145 2.18716 A55 0.94218 0.00001 -0.00008 0.00012 0.00004 0.94222 A56 0.94083 0.00000 -0.00022 0.00012 -0.00009 0.94073 A57 2.33092 0.00000 0.00128 -0.00105 0.00023 2.33115 A58 1.85536 0.00002 0.00188 -0.00029 0.00161 1.85698 A59 1.38823 0.00001 0.00127 -0.00103 0.00027 1.38850 A60 1.51368 -0.00000 -0.00042 -0.00196 -0.00237 1.51131 A61 2.07390 -0.00000 -0.00052 -0.00194 -0.00245 2.07145 A62 1.94502 -0.00004 0.00038 0.00020 0.00058 1.94559 A63 2.38832 -0.00002 -0.00168 -0.00096 -0.00265 2.38567 A64 0.94099 -0.00000 -0.00018 0.00013 -0.00003 0.94096 A65 2.33416 0.00001 0.00227 -0.00031 0.00196 2.33612 A66 2.15577 0.00004 0.00385 0.00079 0.00465 2.16042 A67 1.58858 0.00004 0.00391 0.00070 0.00461 1.59319 A68 1.39531 0.00002 0.00236 -0.00025 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2.78314 D59 -1.82650 0.00005 0.00846 0.00264 0.01107 -1.81543 D60 -2.63810 0.00004 0.00749 0.00397 0.01146 -2.62664 D61 2.84813 0.00001 0.00667 0.00442 0.01110 2.85923 D62 2.02636 -0.00001 0.00390 0.00504 0.00896 2.03532 D63 -0.76096 -0.00005 0.00181 0.00061 0.00242 -0.75854 D64 0.88026 0.00004 0.00207 0.00379 0.00587 0.88613 D65 0.00745 -0.00000 -0.00004 -0.00015 -0.00019 0.00726 D66 3.12283 0.00003 -0.00036 0.00181 0.00145 3.12428 D67 -3.08003 -0.00003 0.00064 -0.00160 -0.00095 -3.08098 D68 0.03535 0.00000 0.00032 0.00037 0.00069 0.03604 D69 -0.00731 0.00000 0.00010 0.00013 0.00023 -0.00707 D70 -3.12219 -0.00002 0.00119 -0.00124 -0.00006 -3.12225 D71 3.08017 0.00003 -0.00058 0.00158 0.00100 3.08117 D72 -0.03472 0.00001 0.00051 0.00021 0.00071 -0.03401 D73 2.01175 0.00000 0.00123 0.00381 0.00504 2.01679 D74 2.82969 0.00001 0.00330 0.00280 0.00610 2.83579 D75 -2.65213 0.00002 0.00499 0.00230 0.00729 -2.64484 D76 -1.83285 0.00005 0.00770 0.00174 0.00947 -1.82338 D77 2.78598 -0.00003 0.00003 0.00006 0.00008 2.78606 D78 -2.78618 -0.00000 -0.00014 0.00019 0.00005 -2.78612 D79 0.85868 0.00005 0.00340 0.00250 0.00589 0.86457 D80 -0.80022 -0.00004 0.00299 -0.00069 0.00229 -0.79792 D81 -0.00475 0.00000 -0.00004 0.00012 0.00008 -0.00467 D82 3.13440 0.00001 -0.00079 -0.00000 -0.00080 3.13360 D83 -3.12009 -0.00003 0.00027 -0.00184 -0.00158 -3.12167 D84 0.01905 -0.00003 -0.00048 -0.00197 -0.00245 0.01660 D85 0.93380 0.00000 0.00034 0.00203 0.00237 0.93617 D86 1.50586 0.00002 0.00149 0.00239 0.00388 1.50974 D87 2.04754 0.00002 0.00118 0.00179 0.00297 2.05051 D88 2.05914 0.00000 -0.00349 -0.00102 -0.00457 2.05457 D89 0.74503 -0.00004 -0.00442 0.00055 -0.00382 0.74121 D90 2.78712 0.00001 -0.00067 0.00008 -0.00059 2.78653 D91 -2.78579 0.00000 -0.00041 0.00017 -0.00023 -2.78602 D92 -0.38686 0.00007 0.00197 0.00235 0.00433 -0.38253 D93 -1.91865 -0.00003 0.00282 -0.00074 0.00208 -1.91657 D94 0.00022 -0.00000 0.00010 -0.00004 0.00007 0.00029 D95 3.13715 0.00000 -0.00107 -0.00030 -0.00137 3.13578 D96 -3.13892 -0.00001 0.00085 0.00009 0.00094 -3.13797 D97 -0.00199 -0.00000 -0.00032 -0.00017 -0.00049 -0.00249 D98 -0.00164 -0.00000 0.00052 0.00091 0.00144 -0.00020 D99 0.38760 0.00002 0.00268 0.00219 0.00487 0.39248 D100 0.92648 0.00001 0.00179 0.00161 0.00339 0.92987 D101 0.96245 -0.00000 -0.00102 -0.00035 -0.00139 0.96106 D102 0.26607 -0.00003 -0.00327 -0.00118 -0.00444 0.26163 D103 -2.78620 -0.00001 0.00031 0.00013 0.00045 -2.78575 D104 2.78992 -0.00001 0.00000 0.00014 0.00015 2.79006 D105 -1.53098 0.00005 0.00171 0.00195 0.00365 -1.52733 D106 2.90779 -0.00002 0.00327 -0.00076 0.00253 2.91031 D107 0.00438 -0.00000 -0.00013 -0.00006 -0.00019 0.00419 D108 3.11921 0.00002 -0.00119 0.00132 0.00013 3.11933 D109 -3.13254 -0.00000 0.00105 0.00020 0.00125 -3.13129 D110 -0.01771 0.00002 -0.00002 0.00158 0.00156 -0.01615 D111 -0.93752 -0.00001 -0.00007 -0.00060 -0.00065 -0.93817 D112 -0.81888 0.00001 0.00284 0.00101 0.00386 -0.81501 D113 -0.25470 0.00001 0.00354 0.00148 0.00501 -0.24969 D114 0.06644 0.00001 0.00133 0.00000 0.00133 0.06777 D115 -0.30783 -0.00001 -0.00204 -0.00222 -0.00427 -0.31210 D116 2.78866 -0.00000 0.00005 -0.00010 -0.00004 2.78862 D117 -2.78897 -0.00002 0.00007 -0.00015 -0.00009 -2.78906 D118 -2.82934 0.00006 0.00347 0.00271 0.00616 -2.82318 D119 1.58320 -0.00002 0.00150 -0.00072 0.00079 1.58399 D120 -2.02487 -0.00002 0.00064 -0.00108 -0.00041 -2.02528 D121 -1.93120 0.00001 0.00387 0.00112 0.00499 -1.92621 D122 -1.37825 0.00002 0.00491 0.00150 0.00641 -1.37184 D123 -0.83716 0.00003 0.00438 0.00079 0.00517 -0.83199 D124 -0.76892 0.00001 0.00197 -0.00234 -0.00039 -0.76931 D125 2.78591 -0.00002 0.00080 0.00002 0.00082 2.78673 D126 -2.78879 -0.00003 0.00053 -0.00003 0.00050 -2.78829 D127 1.97963 0.00005 0.00439 0.00251 0.00690 1.98653 D128 0.44579 -0.00004 0.00290 -0.00070 0.00220 0.44799 D129 1.24138 0.00006 -0.00161 -0.00181 -0.00342 1.23796 D130 1.12475 0.00000 0.00080 0.00323 0.00402 1.12877 D131 1.46190 0.00000 -0.00022 0.00277 0.00254 1.46444 D132 1.07064 0.00001 -0.00208 0.00209 0.00002 1.07066 D133 0.41355 0.00001 -0.00015 0.00259 0.00243 0.41598 D134 0.56719 -0.00000 0.00080 0.00300 0.00378 0.57098 D135 -2.47934 0.00000 0.00083 0.00180 0.00263 -2.47671 D136 -3.04118 0.00002 0.00091 0.00207 0.00300 -3.03818 D137 2.91639 -0.00001 0.00005 0.00107 0.00113 2.91751 D138 -3.00736 -0.00004 -0.00191 -0.00031 -0.00221 -3.00957 D139 -2.39349 -0.00002 -0.00106 0.00053 -0.00053 -2.39402 D140 -1.05793 -0.00001 0.00138 0.00141 0.00279 -1.05514 D141 -1.36879 -0.00002 0.00021 -0.00156 -0.00135 -1.37014 D142 1.39844 0.00005 0.00006 0.00326 0.00331 1.40175 D143 -1.27714 -0.00008 0.00150 -0.00035 0.00116 -1.27599 D144 -0.44643 -0.00001 -0.00107 -0.00284 -0.00391 -0.45034 D145 -1.16056 -0.00004 -0.00079 -0.00472 -0.00550 -1.16606 D146 -1.45334 0.00001 0.00021 -0.00151 -0.00130 -1.45464 D147 -1.06638 0.00004 0.00079 0.00015 0.00093 -1.06545 D148 -0.52711 0.00002 0.00020 -0.00048 -0.00028 -0.52739 D149 2.50125 0.00001 -0.00217 -0.00098 -0.00315 2.49810 D150 2.38350 0.00002 -0.00373 -0.00054 -0.00427 2.37923 D151 2.97274 0.00001 -0.00445 -0.00029 -0.00474 2.96801 D152 -2.91252 0.00001 -0.00268 -0.00061 -0.00328 -2.91580 D153 3.07102 0.00000 -0.00176 -0.00101 -0.00277 3.06826 D154 1.06597 0.00000 -0.00117 -0.00082 -0.00199 1.06398 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.021993 0.001800 NO RMS Displacement 0.004273 0.001200 NO Predicted change in Energy=-4.702131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709822 2.010345 -1.588555 2 6 0 -2.029445 2.034859 -1.067191 3 6 0 -1.945481 2.313135 0.329043 4 6 0 -0.573617 2.466877 0.661181 5 6 0 0.190331 2.274130 -0.519676 6 6 0 -1.667195 -2.332581 0.498158 7 6 0 -2.204314 -2.006669 -0.775960 8 6 0 -3.150836 -0.960886 -0.602228 9 6 0 -3.203769 -0.643555 0.783494 10 6 0 -2.289371 -1.493911 1.462761 11 1 0 -0.428054 1.791424 -2.618329 12 1 0 -2.945386 1.856198 -1.628874 13 1 0 -2.785480 2.387901 1.018613 14 1 0 -0.168624 2.653038 1.655575 15 1 0 1.275108 2.297592 -0.588015 16 1 0 -0.878643 -3.058556 0.694198 17 1 0 -1.920846 -2.462619 -1.724886 18 1 0 -3.730047 -0.485201 -1.392129 19 1 0 -3.829887 0.120398 1.241868 20 1 0 -2.080976 -1.486481 2.533075 21 16 0 0.689728 -1.188328 -1.702923 22 16 0 2.474754 -0.171916 -1.641300 23 16 0 3.322796 -0.602948 0.177051 24 16 0 2.409297 0.538156 1.618549 25 16 0 0.643394 -0.409152 2.072919 26 21 0 -0.908102 0.035853 -0.004997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419094 0.000000 3 C 2.301243 1.426168 0.000000 4 C 2.299627 2.300726 1.419846 0.000000 5 C 1.422097 2.298788 2.298595 1.419574 0.000000 6 C 4.912427 4.653609 4.657115 4.925169 5.070323 7 C 4.362364 4.055779 4.466401 4.973647 4.911746 8 C 3.969836 3.232367 3.611005 4.470774 4.651401 9 C 4.346214 3.460921 3.245278 4.075224 4.661658 10 C 4.907679 4.349762 3.987126 4.390237 4.927180 11 H 1.089841 2.242709 3.355856 3.351509 2.240479 12 H 2.241234 1.089199 2.245449 3.352994 3.352268 13 H 3.353838 2.246509 1.089355 2.241948 3.351824 14 H 3.351168 3.355332 2.243311 1.089722 2.236993 15 H 2.241325 3.349434 3.348646 2.237618 1.087181 16 H 5.561764 5.510872 5.488765 5.533944 5.572587 17 H 4.636008 4.546610 5.198755 5.639882 5.324132 18 H 3.922766 3.057505 3.738689 4.784757 4.872827 19 H 4.617142 3.498358 3.031886 4.055423 4.889146 20 H 5.576351 5.036309 4.394678 4.626571 5.349796 21 S 3.493326 4.264621 4.830472 4.532720 3.692978 22 S 3.860902 5.048491 5.440240 4.642975 3.529840 23 S 5.119440 6.095297 6.023403 4.983999 4.309912 24 S 4.709751 5.399606 4.876214 3.678899 3.536866 25 S 4.592554 4.793490 4.141765 3.427194 3.758566 26 Sc 2.538816 2.526200 2.524629 2.542744 2.545845 6 7 8 9 10 6 C 0.000000 7 C 1.420596 0.000000 8 C 2.300780 1.421179 0.000000 9 C 2.301149 2.299758 1.422577 0.000000 10 C 1.421594 2.298266 2.300091 1.421489 0.000000 11 H 5.315579 4.579840 4.365021 5.020569 5.559966 12 H 4.868666 4.024723 3.005358 3.483540 4.605626 13 H 4.878974 4.782310 3.738313 3.069198 3.938509 14 H 5.333078 5.636423 5.201125 4.565102 4.661752 15 H 5.592443 5.537902 5.496076 5.530978 5.593450 16 H 1.089626 2.241704 3.353178 3.353567 2.242534 17 H 2.241243 1.090277 2.242418 3.353633 3.351910 18 H 3.352814 2.241069 1.088901 2.243965 3.353124 19 H 3.353722 3.352392 2.242984 1.088924 2.242315 20 H 2.242318 3.351943 3.354248 2.243262 1.090438 21 S 3.421865 3.147129 4.001648 4.651706 4.357748 22 S 5.138238 5.099883 5.774894 6.192551 5.837786 23 S 5.291006 5.781661 6.530184 6.554805 5.826087 24 S 5.110205 5.787505 6.172038 5.796574 5.121625 25 S 3.393858 4.333314 4.675147 4.064262 3.185923 26 Sc 2.537493 2.538986 2.525872 2.520596 2.530296 11 12 13 14 15 11 H 0.000000 12 H 2.705582 0.000000 13 H 4.374996 2.705081 0.000000 14 H 4.367601 4.374124 2.706281 0.000000 15 H 2.697988 4.369300 4.367812 2.691542 0.000000 16 H 5.890515 5.815746 5.779720 5.835295 5.913631 17 H 4.596036 4.439716 5.639319 6.377126 5.845186 18 H 4.194013 2.480704 3.867635 5.640991 5.782915 19 H 5.409799 3.469367 2.506432 4.471048 5.843768 20 H 6.325644 5.407637 4.219095 4.643567 5.943375 21 S 3.311544 4.742222 5.680955 5.174202 3.706390 22 S 3.638074 5.787168 6.426341 5.083030 2.940583 23 S 5.255096 6.971289 6.853061 4.997748 3.632008 24 S 5.250940 6.399657 5.546818 3.334632 3.041533 25 S 5.291346 5.631556 4.548873 3.195395 3.847869 26 Sc 3.184647 3.178232 3.178751 3.186531 3.197151 16 17 18 19 20 16 H 0.000000 17 H 2.700611 0.000000 18 H 4.370975 2.700763 0.000000 19 H 4.372132 4.372419 2.704563 0.000000 20 H 2.701572 4.371352 4.373697 2.703325 0.000000 21 S 3.421071 2.905064 4.486133 5.550809 5.070442 22 S 5.003250 4.957379 6.217700 6.938775 6.317291 23 S 4.893826 5.879755 7.226257 7.267595 5.960892 24 S 4.959970 6.239659 6.913970 6.264489 5.009797 25 S 3.352135 5.021491 5.580262 4.580536 2.965565 26 Sc 3.172556 3.197817 3.187320 3.177838 3.183544 21 22 23 24 25 21 S 0.000000 22 S 2.055045 0.000000 23 S 3.287860 2.052161 0.000000 24 S 4.119447 3.336930 2.052929 0.000000 25 S 3.855677 4.147961 3.288019 2.054813 0.000000 26 Sc 2.633369 3.763557 4.282721 3.727377 2.631141 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784884 2.173102 -1.393175 2 6 0 -2.099826 2.146612 -0.860209 3 6 0 -2.003368 2.288706 0.555581 4 6 0 -0.628544 2.410167 0.888851 5 6 0 0.124824 2.332719 -0.311828 6 6 0 -1.725781 -2.351504 0.272536 7 6 0 -2.274011 -1.904212 -0.959319 8 6 0 -3.218465 -0.880476 -0.676969 9 6 0 -3.258973 -0.698548 0.733345 10 6 0 -2.338995 -1.610205 1.319138 11 1 0 -0.512351 2.054817 -2.441740 12 1 0 -3.020790 2.022706 -1.428389 13 1 0 -2.837191 2.296166 1.256565 14 1 0 -0.214671 2.499529 1.892952 15 1 0 1.208964 2.363095 -0.387190 16 1 0 -0.935865 -3.092719 0.390516 17 1 0 -1.999174 -2.266228 -1.950335 18 1 0 -3.804426 -0.330916 -1.412047 19 1 0 -3.880647 0.017297 1.268923 20 1 0 -2.121124 -1.706150 2.383273 21 16 0 0.612091 -0.999011 -1.828480 22 16 0 2.398072 0.007382 -1.684754 23 16 0 3.261983 -0.597005 0.075853 24 16 0 2.361825 0.399119 1.628904 25 16 0 0.599570 -0.588343 2.005244 26 21 0 -0.970060 0.054760 -0.006120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4601554 0.2682994 0.2627414 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.0984702300 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30645 LenP2D= 69166. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 1.99D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 0.007164 -0.000308 0.000236 Ang= 0.82 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16694643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1868 1699. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1389 695. Error on total polarization charges = 0.02603 SCF Done: E(RMN15L) = -3138.69163494 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30645 LenP2D= 69166. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056237 -0.000025713 -0.000030145 2 6 -0.000070551 0.000017525 0.000232127 3 6 -0.000028148 -0.000071336 -0.000112623 4 6 0.000089625 -0.000050557 0.000069927 5 6 0.000006143 -0.000229586 0.000021448 6 6 -0.000052545 0.000049817 0.000028895 7 6 0.000021559 0.000008130 0.000009337 8 6 0.000106719 -0.000073435 -0.000049504 9 6 0.000030004 0.000033468 0.000017215 10 6 -0.000072415 0.000101220 -0.000022734 11 1 0.000049378 0.000015102 0.000010996 12 1 0.000003285 -0.000000120 -0.000016346 13 1 0.000001839 0.000014607 0.000025853 14 1 0.000067843 0.000022225 -0.000017332 15 1 -0.000032545 0.000081090 -0.000006788 16 1 -0.000020266 -0.000033073 0.000016003 17 1 0.000010929 -0.000071792 0.000029135 18 1 -0.000022359 0.000016585 -0.000000681 19 1 -0.000010684 0.000010760 0.000001650 20 1 0.000011682 -0.000078718 -0.000004649 21 16 0.000296117 0.000234764 -0.000123444 22 16 -0.000224169 -0.000189724 0.000307201 23 16 -0.000048838 0.000123863 -0.000054795 24 16 -0.000194365 -0.000254054 -0.000229239 25 16 0.000091328 0.000038839 0.000041681 26 21 0.000046672 0.000310113 -0.000143188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310113 RMS 0.000105756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307772 RMS 0.000042824 Search for a local minimum. Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.92D-06 DEPred=-4.70D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 1.1063D+00 1.6548D-01 Trust test= 1.26D+00 RLast= 5.52D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.00380 0.00751 0.01732 0.01782 Eigenvalues --- 0.02413 0.02438 0.02446 0.02466 0.02477 Eigenvalues --- 0.02544 0.02597 0.02656 0.02699 0.02721 Eigenvalues --- 0.02757 0.02934 0.03092 0.03189 0.03285 Eigenvalues --- 0.03328 0.03366 0.03405 0.03418 0.03433 Eigenvalues --- 0.03890 0.04180 0.04506 0.05143 0.05175 Eigenvalues --- 0.05431 0.06380 0.07107 0.07423 0.07611 Eigenvalues --- 0.07630 0.07770 0.07840 0.08173 0.09086 Eigenvalues --- 0.09391 0.14731 0.15580 0.17571 0.18188 Eigenvalues --- 0.18335 0.18968 0.21572 0.26840 0.28464 Eigenvalues --- 0.29021 0.29371 0.29444 0.30664 0.30782 Eigenvalues --- 0.31527 0.31816 0.32794 0.34399 0.34928 Eigenvalues --- 0.34933 0.34949 0.35015 0.35016 0.35038 Eigenvalues --- 0.35055 0.35148 0.35153 0.35159 0.35186 Eigenvalues --- 0.36257 0.43948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.47024021D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60751 -2.00000 0.75273 0.63976 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00788652 RMS(Int)= 0.00004047 Iteration 2 RMS(Cart)= 0.00003390 RMS(Int)= 0.00002947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68170 0.00004 -0.00001 -0.00008 -0.00004 2.68166 R2 2.68737 -0.00000 0.00015 0.00027 0.00055 2.68792 R3 2.05950 0.00001 -0.00000 0.00008 0.00007 2.05957 R4 4.79767 -0.00005 -0.00004 -0.00068 -0.00077 4.79690 R5 2.69507 -0.00008 -0.00007 0.00001 -0.00001 2.69506 R6 2.05829 0.00001 -0.00001 0.00000 -0.00001 2.05828 R7 4.77383 -0.00005 0.00042 0.00009 0.00049 4.77432 R8 2.68312 0.00007 0.00007 0.00013 0.00025 2.68337 R9 2.05858 0.00001 0.00002 0.00003 0.00004 2.05863 R10 4.77086 -0.00004 -0.00002 -0.00094 -0.00098 4.76988 R11 2.68261 -0.00003 -0.00004 -0.00025 -0.00018 2.68243 R12 2.05928 0.00000 -0.00001 -0.00009 -0.00010 2.05918 R13 4.80509 -0.00003 -0.00019 0.00017 -0.00007 4.80502 R14 2.05447 -0.00003 0.00000 0.00012 0.00012 2.05460 R15 4.81095 -0.00006 -0.00034 -0.00013 -0.00054 4.81041 R16 2.68454 -0.00004 0.00001 0.00012 0.00008 2.68461 R17 2.68642 -0.00002 -0.00003 0.00008 -0.00003 2.68640 R18 2.05910 0.00002 0.00001 -0.00001 0.00000 2.05910 R19 4.79517 0.00004 -0.00062 -0.00143 -0.00202 4.79314 R20 2.68564 -0.00001 -0.00008 -0.00022 -0.00030 2.68534 R21 2.06033 0.00000 -0.00001 -0.00009 -0.00010 2.06023 R22 4.79799 0.00003 0.00024 0.00173 0.00198 4.79997 R23 2.68828 0.00003 0.00003 0.00008 0.00011 2.68839 R24 2.05773 0.00001 -0.00001 -0.00002 -0.00003 2.05770 R25 4.77321 -0.00004 0.00041 0.00160 0.00200 4.77521 R26 2.68623 -0.00002 0.00002 0.00012 0.00017 2.68639 R27 2.05777 0.00001 0.00001 0.00010 0.00011 2.05788 R28 4.76324 -0.00004 -0.00036 -0.00171 -0.00208 4.76115 R29 2.06063 0.00000 0.00001 0.00006 0.00007 2.06070 R30 4.78157 0.00001 -0.00102 -0.00367 -0.00468 4.77689 R31 3.88347 -0.00031 0.00018 0.00062 0.00080 3.88427 R32 4.97635 0.00003 0.00062 0.00213 0.00275 4.97909 R33 3.87802 -0.00024 -0.00020 -0.00027 -0.00046 3.87756 R34 3.87947 -0.00020 -0.00006 0.00010 0.00003 3.87951 R35 3.88303 -0.00023 0.00019 0.00070 0.00090 3.88393 R36 4.97214 -0.00005 0.00059 0.00308 0.00367 4.97580 A1 1.88521 -0.00002 -0.00007 -0.00013 -0.00019 1.88502 A2 2.20313 0.00003 0.00000 -0.00019 -0.00018 2.20295 A3 2.19420 -0.00002 0.00007 0.00034 0.00041 2.19461 A4 2.04129 0.00001 0.00018 0.00015 0.00034 2.04164 A5 1.88421 0.00001 0.00007 0.00015 0.00023 1.88444 A6 2.20148 -0.00002 -0.00006 -0.00010 -0.00018 2.20129 A7 2.19737 0.00001 -0.00001 -0.00007 -0.00009 2.19729 A8 2.04914 0.00001 0.00006 -0.00070 -0.00061 2.04853 A9 1.88286 0.00001 -0.00001 -0.00016 -0.00015 1.88271 A10 2.19903 -0.00002 0.00001 -0.00008 -0.00007 2.19896 A11 2.20127 0.00001 0.00000 0.00024 0.00022 2.20150 A12 2.05162 0.00001 0.00010 -0.00019 -0.00007 2.05156 A13 1.88670 -0.00002 0.00000 0.00011 0.00011 1.88681 A14 2.20315 0.00002 0.00009 0.00008 0.00017 2.20333 A15 2.19230 0.00001 -0.00009 -0.00020 -0.00028 2.19202 A16 2.03900 0.00003 0.00013 0.00042 0.00056 2.03956 A17 1.88575 0.00002 0.00000 0.00001 -0.00001 1.88574 A18 2.19979 0.00001 0.00007 0.00011 0.00019 2.19998 A19 2.19731 -0.00003 -0.00007 -0.00013 -0.00019 2.19712 A20 2.05126 0.00003 -0.00010 -0.00020 -0.00029 2.05096 A21 1.88362 0.00002 0.00003 0.00003 0.00008 1.88370 A22 2.19918 -0.00003 0.00001 0.00016 0.00017 2.19936 A23 2.19902 0.00001 -0.00004 -0.00017 -0.00022 2.19880 A24 2.02757 0.00003 0.00006 0.00020 0.00026 2.02783 A25 1.88704 -0.00001 -0.00000 0.00000 0.00001 1.88705 A26 2.19736 0.00001 -0.00003 -0.00003 -0.00006 2.19730 A27 2.19850 0.00000 0.00004 0.00006 0.00009 2.19859 A28 2.05779 0.00003 0.00058 0.00205 0.00263 2.06042 A29 1.88389 0.00001 0.00000 0.00007 0.00005 1.88394 A30 2.19820 0.00001 -0.00007 -0.00022 -0.00027 2.19794 A31 2.20109 -0.00002 0.00007 0.00015 0.00022 2.20130 A32 2.06171 -0.00001 0.00035 0.00076 0.00111 2.06282 A33 1.88399 -0.00002 0.00000 -0.00001 -0.00001 1.88398 A34 2.19929 0.00003 0.00001 -0.00005 -0.00004 2.19925 A35 2.19989 -0.00001 -0.00001 0.00005 0.00004 2.19993 A36 2.05585 -0.00001 -0.00013 -0.00116 -0.00130 2.05455 A37 1.88621 0.00001 -0.00004 -0.00009 -0.00013 1.88608 A38 2.19739 -0.00002 0.00002 0.00026 0.00028 2.19767 A39 2.19925 0.00001 0.00002 -0.00016 -0.00014 2.19911 A40 2.04983 0.00002 -0.00014 -0.00107 -0.00121 2.04862 A41 1.85228 -0.00010 0.00006 0.00029 0.00034 1.85262 A42 1.85629 0.00014 0.00030 0.00061 0.00090 1.85719 A43 1.89815 -0.00017 -0.00012 0.00013 0.00002 1.89816 A44 1.85607 0.00020 0.00033 0.00012 0.00047 1.85654 A45 1.82777 -0.00017 -0.00121 -0.00246 -0.00368 1.82409 A46 0.94357 0.00001 0.00002 0.00022 0.00026 0.94383 A47 0.93923 0.00001 0.00005 0.00006 0.00015 0.93938 A48 2.63201 -0.00000 -0.00161 -0.00374 -0.00536 2.62665 A49 2.06704 0.00001 -0.00177 -0.00410 -0.00584 2.06120 A50 1.80160 -0.00000 -0.00235 -0.00597 -0.00831 1.79329 A51 2.06676 -0.00001 -0.00235 -0.00648 -0.00884 2.05791 A52 2.63549 -0.00001 -0.00221 -0.00604 -0.00827 2.62723 A53 1.48267 -0.00004 0.00065 0.00060 0.00125 1.48392 A54 2.18716 0.00004 0.00146 0.00359 0.00504 2.19221 A55 0.94222 0.00001 -0.00003 -0.00006 -0.00005 0.94217 A56 0.94073 0.00001 -0.00000 -0.00000 0.00003 0.94077 A57 2.33115 -0.00001 -0.00118 -0.00180 -0.00298 2.32817 A58 1.85698 0.00002 -0.00055 0.00055 0.00005 1.85703 A59 1.38850 0.00000 -0.00112 -0.00150 -0.00256 1.38594 A60 1.51131 -0.00002 -0.00196 -0.00517 -0.00709 1.50422 A61 2.07145 -0.00003 -0.00197 -0.00537 -0.00732 2.06413 A62 1.94559 -0.00001 0.00127 0.00258 0.00384 1.94943 A63 2.38567 0.00001 -0.00067 -0.00304 -0.00375 2.38193 A64 0.94096 0.00001 0.00005 0.00013 0.00022 0.94118 A65 2.33612 -0.00001 -0.00013 0.00095 0.00083 2.33695 A66 2.16042 0.00002 0.00065 0.00460 0.00527 2.16569 A67 1.59319 0.00002 0.00066 0.00464 0.00534 1.59853 A68 1.39744 -0.00001 -0.00007 0.00135 0.00133 1.39877 A69 1.81758 -0.00001 -0.00053 -0.00102 -0.00150 1.81608 A70 2.42487 -0.00004 0.00056 0.00048 0.00103 2.42589 A71 1.86540 0.00001 -0.00141 -0.00543 -0.00684 1.85857 A72 2.64617 -0.00001 0.00106 0.00341 0.00447 2.65064 A73 2.72836 0.00004 0.00069 0.00470 0.00536 2.73372 A74 2.16039 0.00004 0.00079 0.00506 0.00584 2.16622 A75 1.87083 0.00001 0.00108 0.00517 0.00625 1.87707 A76 2.09191 0.00000 0.00106 0.00382 0.00489 2.09681 A77 2.13360 -0.00006 -0.00073 -0.00332 -0.00405 2.12955 A78 1.44771 0.00001 -0.00035 -0.00208 -0.00241 1.44530 A79 2.61826 0.00001 -0.00200 -0.00529 -0.00727 2.61099 A80 2.32161 0.00001 -0.00154 -0.00303 -0.00460 2.31701 A81 2.33669 0.00000 -0.00024 0.00073 0.00043 2.33712 A82 2.65587 0.00000 0.00126 0.00425 0.00548 2.66135 A83 1.58736 -0.00005 -0.00046 -0.00249 -0.00297 1.58440 A84 1.62476 0.00003 0.00119 0.00282 0.00402 1.62878 A85 0.94338 -0.00001 0.00001 -0.00003 -0.00003 0.94335 A86 0.94460 -0.00001 0.00009 0.00034 0.00042 0.94501 A87 1.44594 0.00006 -0.00021 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-2.78612 -0.00000 -0.00000 0.00011 0.00011 -2.78601 D79 0.86457 0.00001 0.00110 0.00641 0.00752 0.87209 D80 -0.79792 -0.00001 0.00041 0.00282 0.00324 -0.79469 D81 -0.00467 0.00000 0.00001 0.00004 0.00004 -0.00462 D82 3.13360 0.00001 0.00009 -0.00021 -0.00012 3.13348 D83 -3.12167 -0.00002 -0.00044 -0.00128 -0.00172 -3.12339 D84 0.01660 -0.00001 -0.00036 -0.00153 -0.00189 0.01471 D85 0.93617 0.00001 0.00199 0.00578 0.00778 0.94396 D86 1.50974 0.00004 0.00219 0.00731 0.00951 1.51925 D87 2.05051 0.00003 0.00135 0.00534 0.00669 2.05720 D88 2.05457 0.00004 -0.00224 -0.00576 -0.00812 2.04645 D89 0.74121 -0.00002 0.00066 -0.00114 -0.00041 0.74080 D90 2.78653 -0.00000 0.00002 -0.00010 -0.00007 2.78646 D91 -2.78602 -0.00001 0.00011 0.00029 0.00042 -2.78560 D92 -0.38253 0.00005 0.00090 0.00542 0.00634 -0.37619 D93 -1.91657 0.00000 0.00057 0.00310 0.00368 -1.91289 D94 0.00029 -0.00000 0.00002 0.00004 0.00007 0.00036 D95 3.13578 0.00001 -0.00015 -0.00106 -0.00120 3.13458 D96 -3.13797 -0.00002 -0.00006 0.00030 0.00024 -3.13774 D97 -0.00249 -0.00000 -0.00023 -0.00080 -0.00103 -0.00352 D98 -0.00020 -0.00001 0.00063 0.00237 0.00303 0.00283 D99 0.39248 0.00002 0.00188 0.00707 0.00897 0.40144 D100 0.92987 0.00000 0.00118 0.00476 0.00590 0.93577 D101 0.96106 -0.00000 -0.00098 -0.00236 -0.00339 0.95768 D102 0.26163 -0.00002 -0.00165 -0.00581 -0.00740 0.25424 D103 -2.78575 -0.00002 0.00011 0.00031 0.00041 -2.78534 D104 2.79006 -0.00002 0.00001 -0.00004 -0.00002 2.79004 D105 -1.52733 0.00004 0.00063 0.00405 0.00466 -1.52266 D106 2.91031 0.00002 0.00017 0.00259 0.00276 2.91307 D107 0.00419 0.00000 -0.00005 -0.00011 -0.00016 0.00403 D108 3.11933 0.00002 0.00013 -0.00006 0.00007 3.11941 D109 -3.13129 -0.00001 0.00012 0.00099 0.00111 -3.13018 D110 -0.01615 0.00001 0.00030 0.00104 0.00134 -0.01481 D111 -0.93817 -0.00000 -0.00087 -0.00138 -0.00220 -0.94037 D112 -0.81501 0.00001 0.00087 0.00494 0.00585 -0.80916 D113 -0.24969 0.00000 0.00128 0.00642 0.00769 -0.24200 D114 0.06777 0.00001 -0.00039 0.00084 0.00042 0.06819 D115 -0.31210 -0.00000 -0.00279 -0.00730 -0.01009 -0.32219 D116 2.78862 -0.00001 -0.00002 0.00010 0.00008 2.78870 D117 -2.78906 -0.00002 -0.00001 0.00002 -0.00001 -2.78907 D118 -2.82318 0.00004 0.00110 0.00699 0.00806 -2.81511 D119 1.58399 0.00001 -0.00028 0.00073 0.00045 1.58444 D120 -2.02528 -0.00001 -0.00176 -0.00280 -0.00442 -2.02970 D121 -1.92621 0.00001 0.00080 0.00527 0.00608 -1.92013 D122 -1.37184 -0.00000 0.00122 0.00687 0.00808 -1.36376 D123 -0.83199 0.00001 0.00039 0.00446 0.00484 -0.82716 D124 -0.76931 -0.00001 -0.00309 -0.00557 -0.00879 -0.77810 D125 2.78673 -0.00003 0.00005 0.00046 0.00051 2.78724 D126 -2.78829 -0.00003 -0.00007 0.00001 -0.00006 -2.78835 D127 1.98653 -0.00000 0.00115 0.00695 0.00810 1.99464 D128 0.44799 -0.00000 -0.00003 0.00183 0.00180 0.44979 D129 1.23796 0.00008 -0.00118 -0.00453 -0.00570 1.23226 D130 1.12877 0.00003 0.00204 0.00788 0.00993 1.13871 D131 1.46444 0.00001 0.00118 0.00520 0.00637 1.47082 D132 1.07066 -0.00000 -0.00035 0.00064 0.00028 1.07094 D133 0.41598 0.00001 0.00064 0.00428 0.00491 0.42090 D134 0.57098 0.00002 0.00178 0.00719 0.00896 0.57993 D135 -2.47671 0.00002 0.00006 0.00363 0.00369 -2.47302 D136 -3.03818 0.00004 0.00011 0.00416 0.00430 -3.03389 D137 2.91751 0.00002 -0.00019 0.00212 0.00195 2.91947 D138 -3.00957 -0.00001 -0.00082 -0.00166 -0.00245 -3.01202 D139 -2.39402 0.00001 -0.00051 0.00024 -0.00027 -2.39429 D140 -1.05514 -0.00001 0.00061 0.00447 0.00507 -1.05007 D141 -1.37014 0.00002 0.00036 -0.00130 -0.00094 -1.37108 D142 1.40175 0.00003 0.00124 0.00490 0.00615 1.40790 D143 -1.27599 -0.00010 -0.00065 0.00016 -0.00049 -1.27647 D144 -0.45034 -0.00000 -0.00158 -0.00656 -0.00818 -0.45852 D145 -1.16606 -0.00005 -0.00282 -0.00990 -0.01267 -1.17873 D146 -1.45464 -0.00001 -0.00056 -0.00300 -0.00354 -1.45818 D147 -1.06545 0.00002 0.00060 0.00061 0.00121 -1.06424 D148 -0.52739 0.00001 0.00012 -0.00103 -0.00092 -0.52831 D149 2.49810 0.00001 -0.00048 -0.00386 -0.00434 2.49377 D150 2.37923 0.00000 -0.00068 -0.00520 -0.00587 2.37336 D151 2.96801 -0.00002 -0.00057 -0.00571 -0.00629 2.96172 D152 -2.91580 0.00000 -0.00039 -0.00409 -0.00448 -2.92028 D153 3.06826 0.00001 -0.00045 -0.00356 -0.00402 3.06423 D154 1.06398 -0.00004 -0.00022 -0.00312 -0.00334 1.06064 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.043941 0.001800 NO RMS Displacement 0.007887 0.001200 NO Predicted change in Energy=-4.505823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722335 2.008985 -1.588592 2 6 0 -2.036689 2.036055 -1.054258 3 6 0 -1.938783 2.314463 0.341036 4 6 0 -0.563459 2.467760 0.659354 5 6 0 0.188676 2.273033 -0.528628 6 6 0 -1.666293 -2.331383 0.498076 7 6 0 -2.197118 -2.008356 -0.779456 8 6 0 -3.145565 -0.963415 -0.612600 9 6 0 -3.206098 -0.643522 0.772279 10 6 0 -2.294206 -1.491579 1.457944 11 1 0 -0.451306 1.789111 -2.621083 12 1 0 -2.958229 1.857224 -1.606640 13 1 0 -2.771992 2.390331 1.038713 14 1 0 -0.148329 2.654930 1.649312 15 1 0 1.272846 2.295059 -0.607328 16 1 0 -0.878448 -3.056570 0.699801 17 1 0 -1.909281 -2.466814 -1.725794 18 1 0 -3.720939 -0.489905 -1.406583 19 1 0 -3.834727 0.121361 1.225781 20 1 0 -2.091542 -1.481821 2.529377 21 16 0 0.690096 -1.187444 -1.702635 22 16 0 2.478863 -0.177099 -1.635805 23 16 0 3.319769 -0.607125 0.185817 24 16 0 2.406723 0.541120 1.621948 25 16 0 0.640701 -0.403845 2.082844 26 21 0 -0.906822 0.036549 -0.001463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419075 0.000000 3 C 2.301419 1.426163 0.000000 4 C 2.299777 2.300705 1.419980 0.000000 5 C 1.422388 2.298847 2.298721 1.419481 0.000000 6 C 4.907549 4.649887 4.656479 4.926868 5.069090 7 C 4.355309 4.056910 4.473143 4.977412 4.907670 8 C 3.957242 3.228233 3.620805 4.478627 4.647452 9 C 4.333427 3.447302 3.246804 4.083672 4.660810 10 C 4.899602 4.338395 3.982432 4.394268 4.927826 11 H 1.089880 2.242624 3.355999 3.351776 2.241010 12 H 2.241111 1.089193 2.245391 3.352970 3.352316 13 H 3.353990 2.246488 1.089379 2.242215 3.351996 14 H 3.351231 3.355325 2.243487 1.089671 2.236703 15 H 2.241755 3.349605 3.348781 2.237481 1.087245 16 H 5.560662 5.509362 5.486440 5.533450 5.572473 17 H 4.632542 4.554452 5.208961 5.643597 5.319848 18 H 3.907583 3.056355 3.754296 4.794326 4.867209 19 H 4.601174 3.478156 3.031019 4.065418 4.888294 20 H 5.569391 5.022041 4.384512 4.629386 5.352543 21 S 3.496444 4.271615 4.832282 4.528896 3.688443 22 S 3.876707 5.062258 5.443471 4.638830 3.531846 23 S 5.131390 6.100478 6.017653 4.975802 4.313871 24 S 4.717329 5.398224 4.865070 3.668856 3.541783 25 S 4.599897 4.791966 4.132413 3.423805 3.766933 26 Sc 2.538408 2.526460 2.524112 2.542708 2.545560 6 7 8 9 10 6 C 0.000000 7 C 1.420636 0.000000 8 C 2.300691 1.421019 0.000000 9 C 2.301100 2.299716 1.422634 0.000000 10 C 1.421581 2.298356 2.300201 1.421578 0.000000 11 H 5.308843 4.567297 4.343895 5.002149 5.549564 12 H 4.862443 4.025696 2.996533 3.460408 4.587710 13 H 4.879491 4.794232 3.756860 3.076313 3.933606 14 H 5.337872 5.642932 5.214603 4.582459 4.672787 15 H 5.591459 5.530792 5.489993 5.531683 5.597127 16 H 1.089628 2.241839 3.353134 3.353506 2.242398 17 H 2.241201 1.090225 2.242278 3.353580 3.351931 18 H 3.352661 2.240762 1.088887 2.244126 3.353272 19 H 3.353745 3.352377 2.243062 1.088983 2.242471 20 H 2.242494 3.352128 3.354360 2.243295 1.090475 21 S 3.421154 3.140408 3.993827 4.647729 4.357501 22 S 5.135826 5.094275 5.770565 6.191543 5.837921 23 S 5.285016 5.773322 6.524182 6.552267 5.823854 24 S 5.109190 5.784628 6.171282 5.799058 5.124206 25 S 3.398400 4.338253 4.681276 4.070982 3.191762 26 Sc 2.536423 2.540034 2.526932 2.519493 2.527821 11 12 13 14 15 11 H 0.000000 12 H 2.705253 0.000000 13 H 4.375060 2.704955 0.000000 14 H 4.367804 4.374140 2.706742 0.000000 15 H 2.698869 4.369476 4.367979 2.691035 0.000000 16 H 5.889936 5.812962 5.776599 5.835741 5.914100 17 H 4.586952 4.451044 5.654965 6.381580 5.835438 18 H 4.166464 2.476038 3.895604 5.656150 5.773450 19 H 5.387698 3.435707 2.512494 4.493093 5.845729 20 H 6.317959 5.385815 4.204599 4.654385 5.951709 21 S 3.317563 4.752840 5.683442 5.167431 3.696906 22 S 3.663692 5.805281 6.427769 5.070948 2.936631 23 S 5.276518 6.978479 6.842640 4.981016 3.638906 24 S 5.265845 6.398329 5.529813 3.316207 3.054775 25 S 5.303627 5.628234 4.532560 3.188513 3.862734 26 Sc 3.184552 3.178005 3.178224 3.186893 3.196700 16 17 18 19 20 16 H 0.000000 17 H 2.700729 0.000000 18 H 4.370855 2.700402 0.000000 19 H 4.372125 4.372389 2.704799 0.000000 20 H 2.701625 4.371489 4.373856 2.703377 0.000000 21 S 3.424276 2.897255 4.475649 5.546405 5.072878 22 S 5.001794 4.950424 6.211918 6.938239 6.319782 23 S 4.887637 5.869895 7.219491 7.266294 5.961514 24 S 4.958435 6.235618 6.912543 6.268081 5.014988 25 S 3.355231 5.026329 5.586360 4.586922 2.970955 26 Sc 3.171745 3.200792 3.189164 3.175838 3.180277 21 22 23 24 25 21 S 0.000000 22 S 2.055468 0.000000 23 S 3.289104 2.051915 0.000000 24 S 4.121601 3.336764 2.052947 0.000000 25 S 3.866047 4.154348 3.288988 2.055290 0.000000 26 Sc 2.634823 3.765579 4.279424 3.724196 2.633081 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802625 2.136637 -1.446089 2 6 0 -2.111000 2.123288 -0.896770 3 6 0 -1.997783 2.299937 0.513875 4 6 0 -0.619087 2.431443 0.827317 5 6 0 0.119943 2.324270 -0.379859 6 6 0 -1.721590 -2.344732 0.330667 7 6 0 -2.266652 -1.930597 -0.914165 8 6 0 -3.213641 -0.901666 -0.661565 9 6 0 -3.258987 -0.683082 0.743444 10 6 0 -2.339203 -1.577491 1.355746 11 1 0 -0.542941 1.992522 -2.494723 12 1 0 -3.038517 1.983839 -1.450491 13 1 0 -2.823255 2.324006 1.224341 14 1 0 -0.193111 2.546866 1.823613 15 1 0 1.203166 2.353274 -0.468678 16 1 0 -0.931252 -3.081667 0.470604 17 1 0 -1.989106 -2.318894 -1.894361 18 1 0 -3.797966 -0.372552 -1.412750 19 1 0 -3.882887 0.046141 1.258096 20 1 0 -2.124703 -1.645180 2.422772 21 16 0 0.609822 -1.041378 -1.807109 22 16 0 2.398787 -0.036340 -1.686889 23 16 0 3.259977 -0.596254 0.089400 24 16 0 2.362384 0.443740 1.614958 25 16 0 0.601972 -0.534317 2.025534 26 21 0 -0.968702 0.054113 -0.004207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4597630 0.2682915 0.2628456 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2146.8925952578 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30649 LenP2D= 69161. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 2.00D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999924 0.012275 -0.000499 -0.000408 Ang= 1.41 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16652208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1159 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 927 866. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69159957 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30649 LenP2D= 69161. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009708 0.000151134 0.000069542 2 6 -0.000039158 -0.000028678 0.000269063 3 6 -0.000003464 -0.000022147 0.000059666 4 6 0.000095841 -0.000042137 -0.000035873 5 6 -0.000019198 -0.000296135 0.000106116 6 6 -0.000058625 -0.000008878 0.000067193 7 6 -0.000038640 -0.000079222 0.000110086 8 6 0.000164484 -0.000098341 -0.000028134 9 6 0.000016786 0.000034572 0.000058148 10 6 -0.000221352 0.000187079 0.000174629 11 1 0.000051573 0.000015507 0.000049134 12 1 0.000004493 0.000018710 -0.000000461 13 1 0.000001353 0.000021022 0.000040603 14 1 0.000051810 -0.000021270 0.000024747 15 1 -0.000051979 0.000076530 -0.000004215 16 1 -0.000010778 -0.000021955 -0.000021250 17 1 0.000044554 -0.000039019 0.000004410 18 1 -0.000028305 0.000030129 0.000000126 19 1 -0.000014804 -0.000009705 -0.000015304 20 1 0.000026670 -0.000096454 -0.000023602 21 16 0.000436131 0.000379704 -0.000097713 22 16 -0.000327500 -0.000255362 0.000268363 23 16 -0.000037520 0.000147886 -0.000035355 24 16 -0.000275020 -0.000323839 -0.000180772 25 16 0.000143069 0.000099765 -0.000136483 26 21 0.000099288 0.000181101 -0.000722663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722663 RMS 0.000155272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408201 RMS 0.000053532 Search for a local minimum. Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 3.54D-05 DEPred=-4.51D-06 R=-7.85D+00 Trust test=-7.85D+00 RLast= 1.00D-01 DXMaxT set to 3.29D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00586 0.00727 0.01768 0.01808 Eigenvalues --- 0.02335 0.02429 0.02445 0.02448 0.02487 Eigenvalues --- 0.02523 0.02595 0.02660 0.02707 0.02717 Eigenvalues --- 0.02744 0.02783 0.03109 0.03220 0.03285 Eigenvalues --- 0.03327 0.03368 0.03409 0.03427 0.03476 Eigenvalues --- 0.03872 0.04451 0.04467 0.05143 0.05155 Eigenvalues --- 0.05469 0.06419 0.07110 0.07389 0.07626 Eigenvalues --- 0.07708 0.07749 0.07967 0.08513 0.09284 Eigenvalues --- 0.10461 0.14788 0.15605 0.17810 0.18206 Eigenvalues --- 0.18409 0.19144 0.20555 0.26980 0.28533 Eigenvalues --- 0.29046 0.29388 0.29460 0.30656 0.30816 Eigenvalues --- 0.31545 0.31833 0.32799 0.34503 0.34929 Eigenvalues --- 0.34941 0.34960 0.35014 0.35015 0.35026 Eigenvalues --- 0.35096 0.35149 0.35158 0.35161 0.35200 Eigenvalues --- 0.36182 0.43485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.54802265D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00953064 RMS(Int)= 0.00005393 Iteration 2 RMS(Cart)= 0.00004774 RMS(Int)= 0.00003712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68166 0.00005 0.00000 -0.00003 0.00004 2.68171 R2 2.68792 -0.00006 0.00000 0.00035 0.00050 2.68843 R3 2.05957 -0.00002 0.00000 0.00004 0.00004 2.05961 R4 4.79690 -0.00005 0.00000 -0.00058 -0.00064 4.79625 R5 2.69506 -0.00006 0.00000 0.00008 0.00013 2.69519 R6 2.05828 0.00001 0.00000 -0.00000 -0.00000 2.05827 R7 4.77432 -0.00006 0.00000 -0.00014 -0.00016 4.77416 R8 2.68337 0.00003 0.00000 0.00019 0.00025 2.68362 R9 2.05863 0.00002 0.00000 0.00008 0.00008 2.05871 R10 4.76988 -0.00001 0.00000 -0.00075 -0.00078 4.76910 R11 2.68243 -0.00008 0.00000 -0.00044 -0.00029 2.68214 R12 2.05918 0.00002 0.00000 -0.00005 -0.00005 2.05913 R13 4.80502 -0.00005 0.00000 -0.00031 -0.00037 4.80465 R14 2.05460 -0.00005 0.00000 0.00007 0.00007 2.05467 R15 4.81041 -0.00009 0.00000 -0.00136 -0.00145 4.80896 R16 2.68461 -0.00005 0.00000 0.00011 0.00005 2.68466 R17 2.68640 0.00005 0.00000 0.00024 0.00016 2.68656 R18 2.05910 0.00001 0.00000 0.00000 0.00000 2.05910 R19 4.79314 0.00008 0.00000 -0.00180 -0.00176 4.79139 R20 2.68534 -0.00002 0.00000 -0.00041 -0.00040 2.68493 R21 2.06023 0.00001 0.00000 -0.00008 -0.00008 2.06015 R22 4.79997 0.00003 0.00000 0.00265 0.00267 4.80264 R23 2.68839 0.00004 0.00000 0.00023 0.00023 2.68861 R24 2.05770 0.00002 0.00000 0.00001 0.00001 2.05771 R25 4.77521 -0.00006 0.00000 0.00184 0.00183 4.77704 R26 2.68639 -0.00005 0.00000 0.00020 0.00023 2.68663 R27 2.05788 -0.00000 0.00000 0.00011 0.00011 2.05799 R28 4.76115 0.00001 0.00000 -0.00189 -0.00191 4.75924 R29 2.06070 -0.00001 0.00000 0.00006 0.00006 2.06076 R30 4.77689 0.00011 0.00000 -0.00418 -0.00417 4.77272 R31 3.88427 -0.00041 0.00000 0.00037 0.00037 3.88464 R32 4.97909 0.00001 0.00000 0.00253 0.00252 4.98162 R33 3.87756 -0.00020 0.00000 -0.00050 -0.00050 3.87706 R34 3.87951 -0.00022 0.00000 -0.00013 -0.00013 3.87938 R35 3.88393 -0.00034 0.00000 0.00030 0.00031 3.88424 R36 4.97580 -0.00017 0.00000 0.00215 0.00215 4.97795 A1 1.88502 -0.00001 0.00000 -0.00017 -0.00017 1.88485 A2 2.20295 0.00002 0.00000 -0.00012 -0.00012 2.20283 A3 2.19461 -0.00001 0.00000 0.00029 0.00029 2.19490 A4 2.04164 -0.00000 0.00000 0.00011 0.00013 2.04176 A5 1.88444 0.00000 0.00000 0.00025 0.00026 1.88471 A6 2.20129 -0.00000 0.00000 -0.00022 -0.00023 2.20106 A7 2.19729 0.00000 0.00000 -0.00006 -0.00006 2.19722 A8 2.04853 0.00000 0.00000 -0.00077 -0.00074 2.04779 A9 1.88271 -0.00003 0.00000 -0.00037 -0.00035 1.88237 A10 2.19896 -0.00000 0.00000 -0.00002 -0.00002 2.19894 A11 2.20150 0.00003 0.00000 0.00040 0.00037 2.20186 A12 2.05156 0.00002 0.00000 0.00009 0.00012 2.05167 A13 1.88681 0.00002 0.00000 0.00034 0.00033 1.88714 A14 2.20333 -0.00001 0.00000 -0.00006 -0.00005 2.20328 A15 2.19202 -0.00001 0.00000 -0.00030 -0.00030 2.19172 A16 2.03956 0.00001 0.00000 0.00026 0.00028 2.03984 A17 1.88574 0.00001 0.00000 -0.00006 -0.00010 1.88565 A18 2.19998 0.00001 0.00000 0.00020 0.00022 2.20020 A19 2.19712 -0.00002 0.00000 -0.00014 -0.00012 2.19700 A20 2.05096 0.00002 0.00000 -0.00059 -0.00058 2.05038 A21 1.88370 0.00002 0.00000 0.00020 0.00023 1.88393 A22 2.19936 -0.00005 0.00000 0.00004 0.00004 2.19939 A23 2.19880 0.00003 0.00000 -0.00022 -0.00024 2.19856 A24 2.02783 0.00002 0.00000 -0.00004 -0.00004 2.02779 A25 1.88705 -0.00002 0.00000 -0.00002 -0.00001 1.88703 A26 2.19730 0.00003 0.00000 -0.00018 -0.00018 2.19712 A27 2.19859 -0.00001 0.00000 0.00023 0.00022 2.19881 A28 2.06042 -0.00000 0.00000 0.00257 0.00257 2.06299 A29 1.88394 0.00002 0.00000 0.00006 0.00004 1.88398 A30 2.19794 0.00003 0.00000 -0.00025 -0.00022 2.19771 A31 2.20130 -0.00005 0.00000 0.00019 0.00018 2.20149 A32 2.06282 -0.00003 0.00000 0.00116 0.00115 2.06397 A33 1.88398 -0.00001 0.00000 0.00011 0.00010 1.88408 A34 2.19925 0.00005 0.00000 -0.00022 -0.00022 2.19903 A35 2.19993 -0.00004 0.00000 0.00010 0.00010 2.20003 A36 2.05455 -0.00000 0.00000 -0.00148 -0.00149 2.05306 A37 1.88608 -0.00001 0.00000 -0.00035 -0.00036 1.88572 A38 2.19767 -0.00003 0.00000 0.00025 0.00025 2.19792 A39 2.19911 0.00004 0.00000 0.00010 0.00010 2.19921 A40 2.04862 0.00003 0.00000 -0.00158 -0.00158 2.04704 A41 1.85262 -0.00008 0.00000 0.00043 0.00041 1.85303 A42 1.85719 0.00014 0.00000 0.00166 0.00165 1.85883 A43 1.89816 -0.00017 0.00000 -0.00028 -0.00028 1.89789 A44 1.85654 0.00019 0.00000 0.00040 0.00040 1.85694 A45 1.82409 -0.00011 0.00000 -0.00404 -0.00405 1.82004 A46 0.94383 0.00001 0.00000 0.00025 0.00028 0.94411 A47 0.93938 -0.00001 0.00000 0.00005 0.00011 0.93950 A48 2.62665 0.00004 0.00000 -0.00533 -0.00534 2.62131 A49 2.06120 0.00005 0.00000 -0.00584 -0.00579 2.05541 A50 1.79329 0.00003 0.00000 -0.00917 -0.00915 1.78414 A51 2.05791 -0.00000 0.00000 -0.01026 -0.01027 2.04764 A52 2.62723 -0.00002 0.00000 -0.00977 -0.00978 2.61744 A53 1.48392 -0.00005 0.00000 0.00159 0.00159 1.48550 A54 2.19221 0.00001 0.00000 0.00532 0.00531 2.19752 A55 0.94217 -0.00000 0.00000 -0.00004 0.00000 0.94217 A56 0.94077 0.00001 0.00000 0.00016 0.00021 0.94098 A57 2.32817 0.00000 0.00000 -0.00286 -0.00286 2.32531 A58 1.85703 0.00005 0.00000 0.00113 0.00119 1.85822 A59 1.38594 0.00003 0.00000 -0.00225 -0.00216 1.38378 A60 1.50422 -0.00002 0.00000 -0.00814 -0.00809 1.49613 A61 2.06413 -0.00004 0.00000 -0.00869 -0.00865 2.05548 A62 1.94943 -0.00001 0.00000 0.00485 0.00484 1.95428 A63 2.38193 -0.00001 0.00000 -0.00480 -0.00485 2.37708 A64 0.94118 0.00001 0.00000 0.00030 0.00035 0.94153 A65 2.33695 -0.00003 0.00000 0.00107 0.00107 2.33802 A66 2.16569 0.00004 0.00000 0.00716 0.00719 2.17288 A67 1.59853 0.00004 0.00000 0.00721 0.00726 1.60578 A68 1.39877 -0.00001 0.00000 0.00199 0.00207 1.40083 A69 1.81608 -0.00004 0.00000 -0.00196 -0.00190 1.81418 A70 2.42589 -0.00004 0.00000 0.00116 0.00113 2.42702 A71 1.85857 -0.00001 0.00000 -0.00834 -0.00833 1.85023 A72 2.65064 -0.00003 0.00000 0.00469 0.00466 2.65531 A73 2.73372 0.00005 0.00000 0.00716 0.00712 2.74084 A74 2.16622 0.00005 0.00000 0.00769 0.00766 2.17388 A75 1.87707 0.00001 0.00000 0.00774 0.00773 1.88481 A76 2.09681 -0.00002 0.00000 0.00546 0.00547 2.10228 A77 2.12955 -0.00009 0.00000 -0.00534 -0.00533 2.12421 A78 1.44530 -0.00000 0.00000 -0.00319 -0.00317 1.44213 A79 2.61099 0.00004 0.00000 -0.00776 -0.00774 2.60326 A80 2.31701 0.00003 0.00000 -0.00473 -0.00477 2.31224 A81 2.33712 0.00000 0.00000 0.00081 0.00074 2.33786 A82 2.66135 -0.00003 0.00000 0.00606 0.00602 2.66737 A83 1.58440 -0.00007 0.00000 -0.00396 -0.00397 1.58042 A84 1.62878 0.00001 0.00000 0.00419 0.00420 1.63297 A85 0.94335 -0.00002 0.00000 -0.00007 -0.00008 0.94327 A86 0.94501 -0.00001 0.00000 0.00035 0.00033 0.94535 A87 1.44542 0.00010 0.00000 0.00002 0.00004 1.44545 A88 1.43431 -0.00004 0.00000 0.00200 0.00199 1.43630 A89 0.94366 0.00001 0.00000 -0.00010 -0.00011 0.94355 A90 0.94140 -0.00001 0.00000 0.00030 0.00028 0.94168 A91 1.30377 0.00007 0.00000 -0.00431 -0.00430 1.29946 A92 1.98926 -0.00006 0.00000 0.00148 0.00145 1.99071 A93 0.94487 -0.00001 0.00000 0.00037 0.00037 0.94525 A94 1.76907 0.00004 0.00000 -0.00686 -0.00687 1.76220 A95 2.27307 -0.00004 0.00000 0.00382 0.00380 2.27687 A96 2.24720 0.00007 0.00000 -0.00424 -0.00427 2.24293 A97 1.82152 -0.00002 0.00000 0.00497 0.00496 1.82648 A98 2.00929 0.00010 0.00000 0.00108 0.00105 2.01034 A99 1.33301 -0.00002 0.00000 0.00380 0.00378 1.33679 A100 1.64805 0.00000 0.00000 0.00441 0.00442 1.65247 A101 3.26894 0.00001 0.00000 -0.00270 -0.00264 3.26629 A102 3.05826 0.00005 0.00000 -0.00621 -0.00622 3.05204 D1 -0.00240 0.00003 0.00000 -0.00020 -0.00019 -0.00260 D2 -3.12543 0.00001 0.00000 0.00136 0.00137 -3.12406 D3 3.10362 0.00001 0.00000 -0.00026 -0.00026 3.10336 D4 -0.01941 -0.00001 0.00000 0.00130 0.00130 -0.01811 D5 -0.00348 -0.00004 0.00000 -0.00050 -0.00050 -0.00399 D6 3.11125 0.00002 0.00000 -0.00056 -0.00057 3.11068 D7 -3.10972 -0.00001 0.00000 -0.00043 -0.00043 -3.11015 D8 0.00501 0.00004 0.00000 -0.00049 -0.00049 0.00452 D9 -2.79356 -0.00001 0.00000 0.00031 0.00032 -2.79324 D10 2.78176 -0.00002 0.00000 0.00026 0.00027 2.78203 D11 -0.74673 -0.00005 0.00000 0.00236 0.00244 -0.74429 D12 -0.81376 0.00001 0.00000 0.01268 0.01269 -0.80107 D13 -1.35192 0.00002 0.00000 0.01656 0.01657 -1.33536 D14 -1.89528 -0.00001 0.00000 0.01795 0.01791 -1.87737 D15 -1.96039 -0.00007 0.00000 0.01991 0.01977 -1.94062 D16 0.40293 0.00004 0.00000 0.01028 0.01029 0.41322 D17 2.00665 0.00002 0.00000 0.01651 0.01655 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-2.79048 0.00000 0.00000 -0.00011 -0.00008 -2.79056 D37 0.29778 -0.00005 0.00000 0.00697 0.00696 0.30474 D38 1.00208 -0.00004 0.00000 0.01177 0.01174 1.01382 D39 0.96044 0.00000 0.00000 0.01660 0.01658 0.97702 D40 0.42258 0.00001 0.00000 0.01864 0.01863 0.44121 D41 0.02966 -0.00000 0.00000 0.01381 0.01382 0.04349 D42 2.86990 0.00008 0.00000 0.01510 0.01511 2.88501 D43 -1.36102 0.00003 0.00000 0.01195 0.01196 -1.34906 D44 0.00806 0.00003 0.00000 0.00101 0.00101 0.00907 D45 -3.10673 -0.00003 0.00000 0.00106 0.00107 -3.10566 D46 3.10339 0.00002 0.00000 0.00050 0.00050 3.10389 D47 -0.01140 -0.00003 0.00000 0.00056 0.00055 -0.01085 D48 -2.78001 0.00001 0.00000 0.00019 0.00017 -2.77984 D49 2.79500 -0.00001 0.00000 0.00014 0.00013 2.79512 D50 0.76671 -0.00001 0.00000 0.00577 0.00571 0.77242 D51 2.15561 -0.00005 0.00000 0.02566 0.02581 2.18141 D52 2.09834 0.00002 0.00000 0.02029 0.02031 2.11865 D53 1.54589 0.00002 0.00000 0.01802 0.01800 1.56389 D54 0.96643 0.00003 0.00000 0.01474 0.01471 0.98113 D55 -1.83284 0.00003 0.00000 0.01032 0.01029 -1.82254 D56 -0.24917 0.00004 0.00000 0.01419 0.01418 -0.23499 D57 -2.78640 -0.00003 0.00000 -0.00030 -0.00030 -2.78670 D58 2.78289 -0.00002 0.00000 -0.00027 -0.00026 2.78263 D59 -1.80068 0.00005 0.00000 0.01883 0.01874 -1.78194 D60 -2.60701 0.00002 0.00000 0.02380 0.02373 -2.58328 D61 2.88069 -0.00001 0.00000 0.02553 0.02553 2.90622 D62 2.05752 0.00001 0.00000 0.02604 0.02618 2.08371 D63 -0.75151 0.00001 0.00000 0.00908 0.00908 -0.74243 D64 0.89747 0.00001 0.00000 0.01333 0.01333 0.91080 D65 0.00712 0.00001 0.00000 0.00036 0.00036 0.00748 D66 3.12590 0.00001 0.00000 0.00160 0.00160 3.12751 D67 -3.08172 -0.00001 0.00000 -0.00012 -0.00012 -3.08184 D68 0.03707 -0.00000 0.00000 0.00112 0.00112 0.03819 D69 -0.00689 -0.00001 0.00000 -0.00007 -0.00007 -0.00696 D70 -3.12229 -0.00002 0.00000 0.00028 0.00028 -3.12201 D71 3.08197 0.00000 0.00000 0.00043 0.00043 3.08240 D72 -0.03343 -0.00000 0.00000 0.00078 0.00077 -0.03266 D73 2.03102 0.00004 0.00000 0.01734 0.01728 2.04830 D74 2.84740 0.00006 0.00000 0.01496 0.01496 2.86236 D75 -2.63411 0.00004 0.00000 0.01426 0.01427 -2.61984 D76 -1.81291 0.00003 0.00000 0.01426 0.01430 -1.79861 D77 2.78625 -0.00004 0.00000 0.00002 0.00002 2.78627 D78 -2.78601 -0.00002 0.00000 0.00001 0.00001 -2.78600 D79 0.87209 -0.00002 0.00000 0.00891 0.00892 0.88101 D80 -0.79469 -0.00001 0.00000 0.00470 0.00470 -0.78998 D81 -0.00462 -0.00001 0.00000 -0.00051 -0.00051 -0.00514 D82 3.13348 0.00001 0.00000 -0.00012 -0.00012 3.13336 D83 -3.12339 -0.00001 0.00000 -0.00175 -0.00175 -3.12514 D84 0.01471 0.00001 0.00000 -0.00136 -0.00135 0.01336 D85 0.94396 0.00002 0.00000 0.00980 0.00982 0.95378 D86 1.51925 0.00005 0.00000 0.01209 0.01210 1.53136 D87 2.05720 0.00006 0.00000 0.00911 0.00912 2.06632 D88 2.04645 0.00008 0.00000 -0.00771 -0.00788 2.03857 D89 0.74080 -0.00003 0.00000 -0.00085 -0.00075 0.74004 D90 2.78646 -0.00001 0.00000 0.00011 0.00011 2.78657 D91 -2.78560 -0.00004 0.00000 0.00059 0.00061 -2.78499 D92 -0.37619 0.00005 0.00000 0.00811 0.00813 -0.36806 D93 -1.91289 0.00000 0.00000 0.00551 0.00551 -1.90738 D94 0.00036 -0.00000 0.00000 0.00047 0.00047 0.00083 D95 3.13458 0.00001 0.00000 -0.00109 -0.00108 3.13350 D96 -3.13774 -0.00002 0.00000 0.00008 0.00008 -3.13766 D97 -0.00352 -0.00000 0.00000 -0.00148 -0.00148 -0.00500 D98 0.00283 0.00001 0.00000 0.00441 0.00445 0.00728 D99 0.40144 0.00004 0.00000 0.01150 0.01152 0.41296 D100 0.93577 0.00002 0.00000 0.00776 0.00772 0.94349 D101 0.95768 0.00001 0.00000 -0.00323 -0.00329 0.95439 D102 0.25424 -0.00001 0.00000 -0.00828 -0.00821 0.24603 D103 -2.78534 -0.00004 0.00000 0.00033 0.00031 -2.78503 D104 2.79004 -0.00005 0.00000 -0.00011 -0.00010 2.78994 D105 -1.52266 0.00005 0.00000 0.00599 0.00598 -1.51669 D106 2.91307 0.00002 0.00000 0.00459 0.00461 2.91768 D107 0.00403 0.00001 0.00000 -0.00025 -0.00025 0.00378 D108 3.11941 0.00001 0.00000 -0.00059 -0.00059 3.11881 D109 -3.13018 -0.00001 0.00000 0.00131 0.00131 -3.12887 D110 -0.01481 -0.00000 0.00000 0.00097 0.00096 -0.01384 D111 -0.94037 0.00003 0.00000 -0.00113 -0.00106 -0.94143 D112 -0.80916 0.00004 0.00000 0.00837 0.00843 -0.80074 D113 -0.24200 0.00003 0.00000 0.01053 0.01050 -0.23150 D114 0.06819 0.00002 0.00000 0.00182 0.00178 0.06997 D115 -0.32219 0.00002 0.00000 -0.01060 -0.01060 -0.33279 D116 2.78870 -0.00002 0.00000 0.00031 0.00031 2.78900 D117 -2.78907 -0.00004 0.00000 0.00020 0.00018 -2.78888 D118 -2.81511 0.00004 0.00000 0.01022 0.01018 -2.80493 D119 1.58444 0.00002 0.00000 0.00175 0.00175 1.58619 D120 -2.02970 0.00006 0.00000 -0.00311 -0.00296 -2.03266 D121 -1.92013 0.00003 0.00000 0.00836 0.00838 -1.91175 D122 -1.36376 0.00001 0.00000 0.01064 0.01064 -1.35311 D123 -0.82716 0.00000 0.00000 0.00672 0.00670 -0.82046 D124 -0.77810 -0.00002 0.00000 -0.00922 -0.00938 -0.78748 D125 2.78724 -0.00006 0.00000 0.00038 0.00037 2.78761 D126 -2.78835 -0.00006 0.00000 -0.00026 -0.00026 -2.78861 D127 1.99464 -0.00003 0.00000 0.00955 0.00955 2.00419 D128 0.44979 -0.00000 0.00000 0.00302 0.00302 0.45281 D129 1.23226 0.00007 0.00000 -0.00665 -0.00665 1.22561 D130 1.13871 0.00002 0.00000 0.01057 0.01057 1.14927 D131 1.47082 -0.00001 0.00000 0.00610 0.00608 1.47690 D132 1.07094 -0.00004 0.00000 -0.00186 -0.00187 1.06907 D133 0.42090 0.00001 0.00000 0.00429 0.00429 0.42518 D134 0.57993 0.00002 0.00000 0.00937 0.00935 0.58929 D135 -2.47302 0.00004 0.00000 0.00398 0.00398 -2.46904 D136 -3.03389 0.00007 0.00000 0.00488 0.00492 -3.02897 D137 2.91947 0.00004 0.00000 0.00182 0.00185 2.92132 D138 -3.01202 0.00001 0.00000 -0.00350 -0.00346 -3.01548 D139 -2.39429 0.00003 0.00000 -0.00081 -0.00081 -2.39510 D140 -1.05007 0.00001 0.00000 0.00540 0.00539 -1.04468 D141 -1.37108 0.00004 0.00000 0.00013 0.00014 -1.37093 D142 1.40790 -0.00001 0.00000 0.00616 0.00616 1.41406 D143 -1.27647 -0.00009 0.00000 -0.00174 -0.00172 -1.27820 D144 -0.45852 -0.00000 0.00000 -0.00790 -0.00795 -0.46647 D145 -1.17873 -0.00004 0.00000 -0.01266 -0.01260 -1.19133 D146 -1.45818 0.00000 0.00000 -0.00212 -0.00210 -1.46027 D147 -1.06424 0.00003 0.00000 0.00328 0.00328 -1.06096 D148 -0.52831 0.00002 0.00000 0.00080 0.00079 -0.52752 D149 2.49377 0.00004 0.00000 -0.00302 -0.00301 2.49075 D150 2.37336 0.00002 0.00000 -0.00542 -0.00541 2.36795 D151 2.96172 -0.00002 0.00000 -0.00644 -0.00646 2.95526 D152 -2.92028 0.00002 0.00000 -0.00371 -0.00371 -2.92399 D153 3.06423 0.00005 0.00000 -0.00260 -0.00261 3.06163 D154 1.06064 -0.00006 0.00000 -0.00259 -0.00259 1.05805 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.051658 0.001800 NO RMS Displacement 0.009532 0.001200 NO Predicted change in Energy=-4.823716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736804 2.007870 -1.588259 2 6 0 -2.044673 2.037841 -1.038333 3 6 0 -1.929967 2.316396 0.355724 4 6 0 -0.550555 2.467956 0.657328 5 6 0 0.187277 2.270598 -0.538977 6 6 0 -1.665883 -2.330211 0.498801 7 6 0 -2.188803 -2.011345 -0.783056 8 6 0 -3.139203 -0.967057 -0.625288 9 6 0 -3.209509 -0.643716 0.758451 10 6 0 -2.301019 -1.488747 1.452572 11 1 0 -0.478643 1.786921 -2.623833 12 1 0 -2.972868 1.859427 -1.579591 13 1 0 -2.754879 2.393950 1.063074 14 1 0 -0.123302 2.655297 1.642053 15 1 0 1.270564 2.289990 -0.630069 16 1 0 -0.878706 -3.054091 0.707704 17 1 0 -1.895085 -2.473050 -1.725956 18 1 0 -3.709750 -0.496452 -1.424469 19 1 0 -3.841366 0.122436 1.205416 20 1 0 -2.105198 -1.475635 2.525275 21 16 0 0.690597 -1.185983 -1.702243 22 16 0 2.482818 -0.181770 -1.629754 23 16 0 3.316747 -0.608801 0.195479 24 16 0 2.402144 0.546322 1.624991 25 16 0 0.637346 -0.398167 2.092226 26 21 0 -0.905769 0.037126 0.002150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419098 0.000000 3 C 2.301716 1.426234 0.000000 4 C 2.299790 2.300577 1.420111 0.000000 5 C 1.422653 2.298941 2.298980 1.419328 0.000000 6 C 4.902852 4.646088 4.656304 4.928641 5.067408 7 C 4.348649 4.059784 4.482539 4.982239 4.903098 8 C 3.943225 3.224595 3.633964 4.488376 4.642771 9 C 4.318823 3.431621 3.249874 4.094236 4.659903 10 C 4.890783 4.325176 3.977420 4.399095 4.928545 11 H 1.089899 2.242593 3.356255 3.351865 2.241432 12 H 2.241003 1.089191 2.245418 3.352867 3.352380 13 H 3.354288 2.246579 1.089421 2.242577 3.352322 14 H 3.351188 3.355203 2.243555 1.089644 2.236369 15 H 2.242152 3.349784 3.349013 2.237306 1.087284 16 H 5.560129 5.507803 5.483718 5.532018 5.571610 17 H 4.630251 4.565451 5.222394 5.648128 5.314823 18 H 3.890612 3.056832 3.774762 4.806466 4.860810 19 H 4.582335 3.454170 3.031317 4.078150 4.887481 20 H 5.561338 5.004745 4.372317 4.632284 5.355310 21 S 3.500166 4.279663 4.834174 4.523196 3.681639 22 S 3.893868 5.076871 5.445698 4.631754 3.531772 23 S 5.143925 6.105065 6.009198 4.963442 4.315547 24 S 4.723779 5.393709 4.848854 3.653420 3.544224 25 S 4.606872 4.788294 4.120120 3.418289 3.774665 26 Sc 2.538067 2.526374 2.523701 2.542513 2.544791 6 7 8 9 10 6 C 0.000000 7 C 1.420661 0.000000 8 C 2.300529 1.420806 0.000000 9 C 2.300970 2.299672 1.422753 0.000000 10 C 1.421667 2.298637 2.300481 1.421701 0.000000 11 H 5.301996 4.554112 4.319394 4.980510 5.537882 12 H 4.856026 4.028908 2.987871 3.433390 4.566800 13 H 4.880780 4.809913 3.780825 3.086568 3.928491 14 H 5.342460 5.650222 5.230482 4.603142 4.685239 15 H 5.589573 5.521966 5.482191 5.532239 5.601112 16 H 1.089629 2.241883 3.352972 3.353375 2.242343 17 H 2.241089 1.090185 2.242168 3.353573 3.352115 18 H 3.352467 2.240445 1.088892 2.244342 3.353587 19 H 3.353730 3.352313 2.243101 1.089041 2.242692 20 H 2.242743 3.352466 3.354677 2.243492 1.090508 21 S 3.421528 3.133221 3.984361 4.643263 4.358244 22 S 5.134030 5.088054 5.764785 6.190275 5.839008 23 S 5.280327 5.765045 6.517767 6.550585 5.823562 24 S 5.107993 5.780756 6.169327 5.801528 5.127472 25 S 3.402449 4.342431 4.687306 4.078914 3.198829 26 Sc 2.535492 2.541449 2.527902 2.518483 2.525616 11 12 13 14 15 11 H 0.000000 12 H 2.704969 0.000000 13 H 4.375273 2.704979 0.000000 14 H 4.367852 4.374063 2.707160 0.000000 15 H 2.699611 4.369633 4.368264 2.690511 0.000000 16 H 5.890211 5.810326 5.772994 5.834445 5.913391 17 H 4.578192 4.466922 5.675000 6.386130 5.823131 18 H 4.134286 2.473301 3.931167 5.674477 5.761845 19 H 5.361116 3.395245 2.522002 4.519960 5.848002 20 H 6.308983 5.359609 4.187339 4.666112 5.960864 21 S 3.324847 4.765557 5.686317 5.157730 3.683518 22 S 3.692450 5.825247 6.427995 5.054259 2.928912 23 S 5.300282 6.985862 6.828899 4.957907 3.642990 24 S 5.281148 6.394086 5.506756 3.290280 3.066943 25 S 5.316131 5.622509 4.512456 3.178819 3.877891 26 Sc 3.184338 3.177354 3.177953 3.186904 3.195547 16 17 18 19 20 16 H 0.000000 17 H 2.700618 0.000000 18 H 4.370640 2.700157 0.000000 19 H 4.372115 4.372357 2.704929 0.000000 20 H 2.701734 4.371722 4.374228 2.703726 0.000000 21 S 3.429342 2.888400 4.462697 5.541221 5.076641 22 S 5.001378 4.942191 6.203956 6.937293 6.323626 23 S 4.882995 5.859226 7.211693 7.265897 5.964632 24 S 4.956648 6.229898 6.909546 6.271932 5.021449 25 S 3.356969 5.029598 5.592321 4.595250 2.978257 26 Sc 3.170829 3.204073 3.190965 3.173777 3.176985 21 22 23 24 25 21 S 0.000000 22 S 2.055664 0.000000 23 S 3.291072 2.051650 0.000000 24 S 4.123198 3.336164 2.052879 0.000000 25 S 3.875756 4.160015 3.289560 2.055451 0.000000 26 Sc 2.636159 3.767432 4.276007 3.719567 2.634217 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820551 2.090503 -1.509831 2 6 0 -2.121012 2.095622 -0.941841 3 6 0 -1.987943 2.314807 0.461154 4 6 0 -0.604727 2.454945 0.750620 5 6 0 0.117249 2.309426 -0.462669 6 6 0 -1.719441 -2.333386 0.403061 7 6 0 -2.259524 -1.960912 -0.857038 8 6 0 -3.208314 -0.925329 -0.642437 9 6 0 -3.260401 -0.661166 0.754606 10 6 0 -2.342306 -1.533924 1.400075 11 1 0 -0.576053 1.914052 -2.557192 12 1 0 -3.056220 1.939341 -1.477844 13 1 0 -2.803424 2.361313 1.182032 14 1 0 -0.164528 2.600741 1.736668 15 1 0 1.199219 2.333876 -0.567203 16 1 0 -0.929162 -3.064615 0.570552 17 1 0 -1.978110 -2.381801 -1.822524 18 1 0 -3.789689 -0.421818 -1.413259 19 1 0 -3.886682 0.084596 1.242072 20 1 0 -2.132254 -1.566195 2.469676 21 16 0 0.606955 -1.094032 -1.778392 22 16 0 2.399432 -0.091817 -1.687039 23 16 0 3.257776 -0.595106 0.107178 24 16 0 2.361620 0.497203 1.596498 25 16 0 0.603704 -0.468250 2.046510 26 21 0 -0.967288 0.053762 -0.002536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4594786 0.2683710 0.2629802 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2146.8904376548 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30649 LenP2D= 69165. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 2.02D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999885 0.015188 -0.000470 -0.000113 Ang= 1.74 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16483008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 743 269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1403 196. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69153290 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30649 LenP2D= 69165. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039207 0.000234198 0.000238467 2 6 0.000000088 0.000000261 0.000272491 3 6 0.000064466 0.000130118 0.000158367 4 6 0.000070182 -0.000123759 -0.000004889 5 6 -0.000077713 -0.000231005 0.000113449 6 6 -0.000067956 -0.000056420 0.000143496 7 6 -0.000023254 -0.000173277 0.000417606 8 6 0.000202024 -0.000057470 0.000000707 9 6 0.000023793 0.000055737 0.000106356 10 6 -0.000410237 0.000278738 0.000205243 11 1 0.000052750 0.000026243 0.000081531 12 1 -0.000004806 0.000043290 0.000017427 13 1 0.000006049 0.000009034 0.000053472 14 1 0.000020340 -0.000056792 0.000054266 15 1 -0.000079153 0.000087721 -0.000008979 16 1 -0.000005261 -0.000022245 -0.000052023 17 1 0.000066954 0.000009071 -0.000015495 18 1 -0.000028794 0.000044548 0.000006559 19 1 -0.000020340 -0.000014428 -0.000024933 20 1 0.000024671 -0.000112240 -0.000039872 21 16 0.000539294 0.000275102 0.000182633 22 16 -0.000369362 -0.000183369 0.000193955 23 16 -0.000067289 0.000127542 -0.000034019 24 16 -0.000262247 -0.000326117 -0.000088039 25 16 0.000190526 0.000116725 -0.000513101 26 21 0.000194484 -0.000081204 -0.001464677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464677 RMS 0.000234381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396004 RMS 0.000069580 Search for a local minimum. Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 6.67D-05 DEPred=-4.82D-06 R=-1.38D+01 Trust test=-1.38D+01 RLast= 1.17D-01 DXMaxT set to 1.64D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00515 0.00983 0.01758 0.01894 Eigenvalues --- 0.02375 0.02420 0.02444 0.02458 0.02498 Eigenvalues --- 0.02529 0.02581 0.02606 0.02690 0.02716 Eigenvalues --- 0.02754 0.02788 0.03147 0.03254 0.03286 Eigenvalues --- 0.03328 0.03371 0.03411 0.03432 0.03466 Eigenvalues --- 0.03949 0.04335 0.04634 0.05139 0.05156 Eigenvalues --- 0.05410 0.06449 0.07038 0.07394 0.07624 Eigenvalues --- 0.07730 0.07990 0.08132 0.08420 0.09295 Eigenvalues --- 0.13652 0.14726 0.15815 0.17627 0.18217 Eigenvalues --- 0.18517 0.18893 0.20222 0.27078 0.28554 Eigenvalues --- 0.29059 0.29431 0.29513 0.30653 0.30868 Eigenvalues --- 0.31358 0.31832 0.32609 0.33753 0.34930 Eigenvalues --- 0.34945 0.34958 0.35007 0.35017 0.35027 Eigenvalues --- 0.35139 0.35149 0.35161 0.35172 0.35238 Eigenvalues --- 0.35635 0.38247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.39056788D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 0.80462 -0.44641 1.65366 -2.00000 0.98814 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00237728 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00001355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68171 0.00001 -0.00010 0.00008 0.00000 2.68171 R2 2.68843 -0.00012 -0.00015 0.00001 -0.00011 2.68832 R3 2.05961 -0.00005 -0.00004 0.00005 0.00001 2.05962 R4 4.79625 -0.00004 0.00098 -0.00242 -0.00145 4.79480 R5 2.69519 -0.00006 0.00013 -0.00017 -0.00003 2.69516 R6 2.05827 0.00001 0.00000 0.00003 0.00004 2.05831 R7 4.77416 -0.00001 -0.00038 -0.00066 -0.00105 4.77310 R8 2.68362 -0.00002 -0.00017 0.00021 0.00005 2.68367 R9 2.05871 0.00002 -0.00001 0.00006 0.00005 2.05876 R10 4.76910 0.00005 -0.00011 -0.00073 -0.00085 4.76826 R11 2.68214 -0.00012 0.00002 -0.00021 -0.00013 2.68201 R12 2.05913 0.00002 0.00001 0.00001 0.00002 2.05915 R13 4.80465 -0.00007 0.00066 -0.00239 -0.00174 4.80291 R14 2.05467 -0.00008 -0.00003 -0.00004 -0.00007 2.05460 R15 4.80896 -0.00008 0.00182 -0.00341 -0.00162 4.80734 R16 2.68466 -0.00011 0.00001 -0.00014 -0.00018 2.68448 R17 2.68656 0.00008 0.00006 -0.00004 0.00002 2.68658 R18 2.05910 0.00001 -0.00002 0.00005 0.00003 2.05913 R19 4.79139 0.00013 -0.00019 -0.00086 -0.00103 4.79036 R20 2.68493 0.00002 0.00013 -0.00019 -0.00005 2.68488 R21 2.06015 0.00002 0.00002 -0.00002 0.00000 2.06015 R22 4.80264 -0.00004 -0.00106 0.00048 -0.00057 4.80207 R23 2.68861 0.00001 -0.00012 0.00025 0.00013 2.68875 R24 2.05771 0.00002 0.00001 0.00004 0.00005 2.05775 R25 4.77704 -0.00013 -0.00057 -0.00048 -0.00105 4.77599 R26 2.68663 -0.00009 -0.00003 -0.00001 -0.00004 2.68659 R27 2.05799 -0.00001 -0.00004 0.00011 0.00007 2.05806 R28 4.75924 0.00005 0.00033 -0.00168 -0.00135 4.75789 R29 2.06076 -0.00002 -0.00003 0.00003 0.00000 2.06076 R30 4.77272 0.00019 0.00049 -0.00195 -0.00146 4.77127 R31 3.88464 -0.00040 0.00072 -0.00128 -0.00057 3.88408 R32 4.98162 -0.00006 -0.00068 0.00130 0.00062 4.98224 R33 3.87706 -0.00019 0.00063 -0.00099 -0.00036 3.87669 R34 3.87938 -0.00025 0.00051 -0.00079 -0.00028 3.87910 R35 3.88424 -0.00040 0.00049 -0.00107 -0.00058 3.88366 R36 4.97795 -0.00038 -0.00007 0.00015 0.00008 4.97803 A1 1.88485 0.00001 0.00007 -0.00006 0.00000 1.88485 A2 2.20283 0.00000 -0.00016 0.00031 0.00014 2.20297 A3 2.19490 -0.00001 0.00009 -0.00024 -0.00014 2.19476 A4 2.04176 -0.00001 0.00002 0.00009 0.00011 2.04187 A5 1.88471 -0.00001 -0.00011 0.00011 0.00001 1.88471 A6 2.20106 0.00002 0.00022 -0.00023 -0.00001 2.20105 A7 2.19722 -0.00001 -0.00010 0.00012 0.00001 2.19723 A8 2.04779 0.00001 -0.00018 0.00048 0.00031 2.04810 A9 1.88237 -0.00004 0.00007 -0.00013 -0.00006 1.88231 A10 2.19894 0.00000 -0.00005 0.00003 -0.00001 2.19893 A11 2.20186 0.00003 -0.00002 0.00010 0.00007 2.20193 A12 2.05167 0.00002 -0.00040 0.00092 0.00053 2.05220 A13 1.88714 0.00004 -0.00005 0.00008 0.00003 1.88717 A14 2.20328 -0.00003 -0.00023 0.00031 0.00008 2.20336 A15 2.19172 -0.00001 0.00029 -0.00038 -0.00009 2.19162 A16 2.03984 -0.00002 -0.00015 0.00031 0.00016 2.04000 A17 1.88565 0.00000 0.00003 0.00001 0.00003 1.88568 A18 2.20020 0.00002 -0.00008 0.00010 0.00001 2.20021 A19 2.19700 -0.00002 0.00004 -0.00009 -0.00004 2.19696 A20 2.05038 0.00000 -0.00003 0.00024 0.00021 2.05059 A21 1.88393 -0.00002 -0.00009 0.00011 0.00002 1.88395 A22 2.19939 -0.00006 -0.00006 0.00002 -0.00005 2.19934 A23 2.19856 0.00008 0.00014 -0.00012 0.00002 2.19858 A24 2.02779 0.00003 -0.00016 0.00010 -0.00005 2.02774 A25 1.88703 0.00001 0.00003 0.00004 0.00008 1.88711 A26 2.19712 0.00003 0.00032 -0.00053 -0.00022 2.19690 A27 2.19881 -0.00004 -0.00036 0.00051 0.00014 2.19895 A28 2.06299 -0.00005 -0.00071 0.00128 0.00057 2.06356 A29 1.88398 0.00001 -0.00002 -0.00004 -0.00007 1.88391 A30 2.19771 0.00007 -0.00003 0.00009 0.00008 2.19779 A31 2.20149 -0.00008 0.00004 -0.00005 -0.00001 2.20148 A32 2.06397 -0.00006 -0.00043 0.00106 0.00062 2.06459 A33 1.88408 -0.00002 0.00002 -0.00002 -0.00001 1.88407 A34 2.19903 0.00007 0.00005 -0.00011 -0.00006 2.19897 A35 2.20003 -0.00005 -0.00006 0.00013 0.00008 2.20011 A36 2.05306 0.00001 0.00025 -0.00011 0.00013 2.05320 A37 1.88572 0.00002 0.00007 -0.00008 -0.00002 1.88570 A38 2.19792 -0.00007 0.00020 -0.00039 -0.00019 2.19773 A39 2.19921 0.00004 -0.00027 0.00048 0.00020 2.19941 A40 2.04704 0.00005 0.00013 -0.00029 -0.00016 2.04688 A41 1.85303 -0.00004 0.00000 -0.00026 -0.00026 1.85277 A42 1.85883 0.00009 -0.00064 0.00093 0.00029 1.85912 A43 1.89789 -0.00015 0.00082 -0.00192 -0.00109 1.89680 A44 1.85694 0.00008 -0.00023 0.00039 0.00017 1.85711 A45 1.82004 0.00008 0.00143 -0.00165 -0.00023 1.81981 A46 0.94411 -0.00001 -0.00013 0.00036 0.00024 0.94436 A47 0.93950 -0.00003 -0.00019 0.00047 0.00030 0.93980 A48 2.62131 0.00008 0.00191 -0.00219 -0.00026 2.62105 A49 2.05541 0.00011 0.00201 -0.00244 -0.00040 2.05501 A50 1.78414 0.00004 0.00321 -0.00451 -0.00130 1.78285 A51 2.04764 -0.00001 0.00357 -0.00529 -0.00171 2.04593 A52 2.61744 -0.00005 0.00349 -0.00506 -0.00158 2.61586 A53 1.48550 0.00003 -0.00063 0.00110 0.00046 1.48597 A54 2.19752 -0.00002 -0.00235 0.00263 0.00027 2.19780 A55 0.94217 -0.00002 -0.00001 0.00029 0.00028 0.94245 A56 0.94098 -0.00001 -0.00018 0.00043 0.00026 0.94125 A57 2.32531 0.00002 0.00166 -0.00130 0.00038 2.32569 A58 1.85822 0.00010 0.00032 0.00106 0.00140 1.85963 A59 1.38378 0.00004 0.00134 -0.00099 0.00037 1.38415 A60 1.49613 -0.00002 0.00299 -0.00433 -0.00132 1.49481 A61 2.05548 -0.00007 0.00317 -0.00468 -0.00150 2.05398 A62 1.95428 0.00007 -0.00165 0.00326 0.00160 1.95588 A63 2.37708 -0.00002 0.00113 -0.00206 -0.00092 2.37615 A64 0.94153 -0.00001 -0.00023 0.00048 0.00026 0.94179 A65 2.33802 -0.00004 0.00057 0.00016 0.00072 2.33874 A66 2.17288 0.00006 -0.00115 0.00385 0.00271 2.17559 A67 1.60578 0.00004 -0.00119 0.00372 0.00254 1.60832 A68 1.40083 -0.00001 0.00021 0.00071 0.00093 1.40177 A69 1.81418 -0.00007 0.00115 -0.00146 -0.00031 1.81387 A70 2.42702 0.00001 -0.00053 0.00097 0.00044 2.42746 A71 1.85023 -0.00001 0.00227 -0.00366 -0.00139 1.84884 A72 2.65531 -0.00006 -0.00094 0.00148 0.00052 2.65583 A73 2.74084 0.00006 -0.00113 0.00398 0.00283 2.74367 A74 2.17388 0.00004 -0.00130 0.00405 0.00274 2.17662 A75 1.88481 -0.00001 -0.00139 0.00356 0.00215 1.88696 A76 2.10228 -0.00004 -0.00112 0.00206 0.00094 2.10322 A77 2.12421 -0.00006 0.00130 -0.00296 -0.00165 2.12256 A78 1.44213 0.00000 0.00054 -0.00152 -0.00100 1.44113 A79 2.60326 0.00008 0.00232 -0.00327 -0.00095 2.60231 A80 2.31224 0.00003 0.00200 -0.00210 -0.00011 2.31213 A81 2.33786 -0.00002 0.00053 0.00027 0.00079 2.33864 A82 2.66737 -0.00006 -0.00140 0.00257 0.00118 2.66855 A83 1.58042 -0.00003 0.00103 -0.00234 -0.00132 1.57910 A84 1.63297 -0.00001 -0.00188 0.00190 0.00001 1.63298 A85 0.94327 -0.00001 0.00012 0.00009 0.00021 0.94348 A86 0.94535 -0.00001 0.00001 0.00023 0.00024 0.94559 A87 1.44545 0.00009 -0.00049 0.00062 0.00013 1.44558 A88 1.43630 -0.00004 -0.00047 0.00047 0.00001 1.43632 A89 0.94355 0.00001 0.00008 0.00012 0.00019 0.94375 A90 0.94168 -0.00003 0.00004 0.00016 0.00019 0.94187 A91 1.29946 0.00008 0.00062 -0.00137 -0.00075 1.29872 A92 1.99071 -0.00008 -0.00032 0.00006 -0.00027 1.99044 A93 0.94525 -0.00003 -0.00001 0.00030 0.00028 0.94553 A94 1.76220 0.00007 0.00137 -0.00255 -0.00118 1.76102 A95 2.27687 -0.00002 -0.00060 0.00209 0.00149 2.27835 A96 2.24293 0.00009 0.00067 -0.00120 -0.00053 2.24240 A97 1.82648 0.00001 -0.00075 0.00298 0.00224 1.82872 A98 2.01034 0.00009 -0.00063 0.00103 0.00040 2.01073 A99 1.33679 0.00003 -0.00063 0.00210 0.00147 1.33826 A100 1.65247 -0.00010 -0.00159 0.00041 -0.00118 1.65129 A101 3.26629 0.00001 0.00149 -0.00087 0.00064 3.26694 A102 3.05204 0.00011 0.00130 -0.00231 -0.00099 3.05105 D1 -0.00260 0.00004 0.00017 -0.00012 0.00004 -0.00256 D2 -3.12406 0.00000 -0.00034 0.00023 -0.00011 -3.12417 D3 3.10336 0.00002 0.00010 -0.00001 0.00009 3.10345 D4 -0.01811 -0.00001 -0.00040 0.00034 -0.00006 -0.01817 D5 -0.00399 -0.00002 0.00014 0.00004 0.00018 -0.00380 D6 3.11068 0.00003 -0.00053 0.00078 0.00025 3.11094 D7 -3.11015 -0.00001 0.00022 -0.00009 0.00013 -3.11002 D8 0.00452 0.00004 -0.00045 0.00065 0.00020 0.00472 D9 -2.79324 -0.00000 0.00009 -0.00025 -0.00015 -2.79339 D10 2.78203 -0.00001 0.00010 -0.00033 -0.00022 2.78181 D11 -0.74429 -0.00009 0.00125 0.00044 0.00166 -0.74262 D12 -0.80107 0.00001 -0.00251 0.00606 0.00355 -0.79752 D13 -1.33536 0.00002 -0.00387 0.00799 0.00412 -1.33123 D14 -1.87737 -0.00002 -0.00435 0.00834 0.00399 -1.87338 D15 -1.94062 -0.00012 -0.00519 0.00869 0.00349 -1.93714 D16 0.41322 0.00009 -0.00276 0.00582 0.00307 0.41628 D17 2.02320 0.00000 -0.00503 0.00697 0.00193 2.02514 D18 0.00819 -0.00004 -0.00041 0.00016 -0.00025 0.00793 D19 -3.12866 -0.00002 -0.00010 -0.00022 -0.00032 -3.12898 D20 3.12971 -0.00000 0.00010 -0.00020 -0.00011 3.12960 D21 -0.00714 0.00002 0.00041 -0.00058 -0.00017 -0.00731 D22 -2.78638 -0.00001 0.00016 -0.00017 0.00000 -2.78638 D23 2.79215 -0.00000 0.00029 -0.00037 -0.00007 2.79208 D24 -0.25989 -0.00011 -0.00101 0.00195 0.00092 -0.25897 D25 0.11873 -0.00003 -0.00289 0.00587 0.00297 0.12170 D26 -0.19722 0.00002 -0.00470 0.00908 0.00437 -0.19285 D27 -0.76296 0.00000 -0.00420 0.00802 0.00382 -0.75913 D28 -0.88422 -0.00004 -0.00313 0.00529 0.00216 -0.88206 D29 1.50640 0.00011 -0.00247 0.00548 0.00301 1.50941 D30 -2.62630 0.00001 -0.00658 0.00875 0.00217 -2.62413 D31 -0.01066 0.00002 0.00050 -0.00013 0.00037 -0.01029 D32 -3.10508 0.00001 0.00037 -0.00041 -0.00004 -3.10512 D33 3.12618 0.00000 0.00018 0.00025 0.00043 3.12661 D34 0.03176 -0.00000 0.00005 -0.00003 0.00002 0.03179 D35 2.78629 0.00002 0.00003 -0.00009 -0.00006 2.78623 D36 -2.79056 0.00000 -0.00013 0.00013 0.00001 -2.79055 D37 0.30474 -0.00008 -0.00260 0.00271 0.00010 0.30484 D38 1.01382 -0.00008 -0.00333 0.00531 0.00197 1.01579 D39 0.97702 -0.00000 -0.00484 0.00830 0.00345 0.98047 D40 0.44121 0.00001 -0.00538 0.00932 0.00393 0.44514 D41 0.04349 0.00001 -0.00433 0.00674 0.00240 0.04589 D42 2.88501 0.00017 -0.00437 0.00927 0.00490 2.88991 D43 -1.34906 -0.00000 -0.00442 0.00560 0.00120 -1.34786 D44 0.00907 0.00000 -0.00039 0.00005 -0.00034 0.00873 D45 -3.10566 -0.00005 0.00027 -0.00068 -0.00041 -3.10607 D46 3.10389 0.00001 -0.00028 0.00036 0.00007 3.10396 D47 -0.01085 -0.00004 0.00038 -0.00038 0.00000 -0.01085 D48 -2.77984 0.00000 -0.00029 0.00043 0.00014 -2.77970 D49 2.79512 -0.00002 -0.00027 0.00037 0.00010 2.79522 D50 0.77242 -0.00002 -0.00368 0.00248 -0.00126 0.77115 D51 2.18141 -0.00014 -0.00735 0.01163 0.00436 2.18577 D52 2.11865 0.00000 -0.00610 0.01032 0.00422 2.12287 D53 1.56389 0.00002 -0.00563 0.00929 0.00366 1.56755 D54 0.98113 0.00005 -0.00509 0.00760 0.00250 0.98364 D55 -1.82254 0.00011 -0.00338 0.00692 0.00353 -1.81902 D56 -0.23499 0.00000 -0.00509 0.00682 0.00173 -0.23326 D57 -2.78670 -0.00005 0.00019 -0.00022 -0.00002 -2.78673 D58 2.78263 -0.00003 0.00000 -0.00003 -0.00002 2.78260 D59 -1.78194 0.00004 -0.00373 0.01006 0.00628 -1.77566 D60 -2.58328 -0.00000 -0.00609 0.01204 0.00594 -2.57734 D61 2.90622 -0.00002 -0.00718 0.01263 0.00548 2.91170 D62 2.08371 0.00007 -0.00864 0.01293 0.00430 2.08801 D63 -0.74243 0.00007 -0.00271 0.00573 0.00302 -0.73941 D64 0.91080 -0.00003 -0.00427 0.00602 0.00176 0.91256 D65 0.00748 0.00002 -0.00010 0.00027 0.00017 0.00765 D66 3.12751 0.00000 -0.00055 0.00092 0.00037 3.12788 D67 -3.08184 0.00001 0.00018 0.00017 0.00035 -3.08149 D68 0.03819 -0.00001 -0.00027 0.00082 0.00055 0.03873 D69 -0.00696 -0.00002 0.00006 -0.00011 -0.00004 -0.00700 D70 -3.12201 -0.00002 0.00024 -0.00013 0.00011 -3.12190 D71 3.08240 -0.00001 -0.00022 -0.00001 -0.00023 3.08217 D72 -0.03266 -0.00001 -0.00004 -0.00003 -0.00007 -0.03273 D73 2.04830 0.00008 -0.00628 0.00936 0.00310 2.05140 D74 2.86236 0.00010 -0.00453 0.00860 0.00408 2.86644 D75 -2.61984 0.00007 -0.00350 0.00817 0.00467 -2.61517 D76 -1.79861 0.00003 -0.00232 0.00830 0.00603 -1.79258 D77 2.78627 -0.00006 -0.00006 -0.00004 -0.00011 2.78616 D78 -2.78600 -0.00005 -0.00011 0.00011 -0.00001 -2.78601 D79 0.88101 -0.00009 -0.00219 0.00380 0.00160 0.88261 D80 -0.78998 0.00002 -0.00070 0.00354 0.00282 -0.78716 D81 -0.00514 -0.00001 0.00009 -0.00033 -0.00024 -0.00537 D82 3.13336 0.00001 -0.00034 0.00082 0.00048 3.13385 D83 -3.12514 0.00001 0.00053 -0.00096 -0.00043 -3.12557 D84 0.01336 0.00003 0.00010 0.00019 0.00029 0.01365 D85 0.95378 0.00003 -0.00377 0.00582 0.00206 0.95584 D86 1.53136 0.00006 -0.00419 0.00725 0.00306 1.53442 D87 2.06632 0.00008 -0.00316 0.00599 0.00283 2.06915 D88 2.03857 0.00016 0.00147 -0.00134 0.00004 2.03861 D89 0.74004 -0.00002 -0.00168 0.00001 -0.00160 0.73844 D90 2.78657 -0.00005 -0.00038 0.00056 0.00018 2.78675 D91 -2.78499 -0.00009 -0.00048 0.00076 0.00028 -2.78471 D92 -0.36806 -0.00001 -0.00252 0.00430 0.00180 -0.36626 D93 -1.90738 0.00003 -0.00109 0.00448 0.00339 -1.90399 D94 0.00083 -0.00000 -0.00005 0.00026 0.00021 0.00104 D95 3.13350 0.00002 -0.00002 0.00028 0.00026 3.13376 D96 -3.13766 -0.00002 0.00038 -0.00090 -0.00051 -3.13817 D97 -0.00500 -0.00000 0.00042 -0.00088 -0.00046 -0.00546 D98 0.00728 0.00005 -0.00145 0.00265 0.00122 0.00850 D99 0.41296 0.00006 -0.00333 0.00640 0.00307 0.41603 D100 0.94349 0.00004 -0.00221 0.00445 0.00223 0.94571 D101 0.95439 0.00003 0.00089 -0.00081 0.00006 0.95445 D102 0.24603 0.00002 0.00185 -0.00370 -0.00183 0.24420 D103 -2.78503 -0.00006 0.00006 -0.00007 -0.00001 -2.78504 D104 2.78994 -0.00007 0.00010 -0.00017 -0.00008 2.78986 D105 -1.51669 -0.00001 -0.00165 0.00287 0.00122 -1.51547 D106 2.91768 0.00006 -0.00048 0.00377 0.00331 2.92099 D107 0.00378 0.00002 -0.00001 -0.00009 -0.00010 0.00368 D108 3.11881 0.00001 -0.00018 -0.00009 -0.00026 3.11855 D109 -3.12887 -0.00000 -0.00004 -0.00011 -0.00016 -3.12903 D110 -0.01384 -0.00001 -0.00021 -0.00011 -0.00032 -0.01416 D111 -0.94143 0.00008 0.00039 0.00023 0.00064 -0.94078 D112 -0.80074 0.00007 -0.00213 0.00501 0.00289 -0.79785 D113 -0.23150 0.00005 -0.00263 0.00602 0.00338 -0.22811 D114 0.06997 0.00004 -0.00014 0.00190 0.00175 0.07172 D115 -0.33279 0.00005 0.00326 -0.00436 -0.00112 -0.33391 D116 2.78900 -0.00004 -0.00012 0.00021 0.00009 2.78910 D117 -2.78888 -0.00007 -0.00004 0.00010 0.00005 -2.78883 D118 -2.80493 -0.00003 -0.00267 0.00473 0.00205 -2.80288 D119 1.58619 0.00004 -0.00015 0.00205 0.00190 1.58809 D120 -2.03266 0.00013 0.00152 -0.00086 0.00068 -2.03198 D121 -1.91175 0.00006 -0.00162 0.00443 0.00282 -1.90894 D122 -1.35311 0.00003 -0.00204 0.00537 0.00332 -1.34979 D123 -0.82046 -0.00000 -0.00071 0.00355 0.00284 -0.81763 D124 -0.78748 -0.00006 0.00456 -0.00443 0.00012 -0.78736 D125 2.78761 -0.00010 0.00021 -0.00045 -0.00024 2.78737 D126 -2.78861 -0.00007 0.00037 -0.00062 -0.00026 -2.78886 D127 2.00419 -0.00008 -0.00194 0.00343 0.00148 2.00568 D128 0.45281 0.00004 -0.00001 0.00222 0.00221 0.45502 D129 1.22561 0.00014 0.00193 -0.00065 0.00128 1.22690 D130 1.14927 -0.00001 -0.00453 0.00397 -0.00057 1.14871 D131 1.47690 -0.00005 -0.00320 0.00128 -0.00193 1.47497 D132 1.06907 -0.00013 -0.00096 -0.00365 -0.00460 1.06446 D133 0.42518 -0.00005 -0.00254 -0.00029 -0.00284 0.42234 D134 0.58929 0.00000 -0.00404 0.00303 -0.00103 0.58825 D135 -2.46904 0.00003 -0.00193 0.00082 -0.00111 -2.47015 D136 -3.02897 0.00007 -0.00230 0.00131 -0.00097 -3.02994 D137 2.92132 0.00004 -0.00145 -0.00031 -0.00175 2.91957 D138 -3.01548 0.00004 -0.00009 -0.00257 -0.00265 -3.01813 D139 -2.39510 0.00003 -0.00081 -0.00119 -0.00199 -2.39709 D140 -1.04468 0.00001 -0.00222 0.00130 -0.00092 -1.04560 D141 -1.37093 -0.00002 0.00062 -0.00048 0.00013 -1.37080 D142 1.41406 -0.00010 -0.00265 0.00256 -0.00009 1.41397 D143 -1.27820 -0.00007 0.00082 -0.00232 -0.00150 -1.27970 D144 -0.46647 0.00000 0.00337 -0.00212 0.00126 -0.46521 D145 -1.19133 0.00001 0.00533 -0.00458 0.00076 -1.19057 D146 -1.46027 0.00002 0.00170 0.00025 0.00194 -1.45833 D147 -1.06096 0.00003 -0.00015 0.00272 0.00256 -1.05840 D148 -0.52752 0.00001 0.00056 0.00184 0.00240 -0.52512 D149 2.49075 0.00007 0.00102 0.00028 0.00131 2.49206 D150 2.36795 0.00002 0.00132 -0.00165 -0.00033 2.36762 D151 2.95526 -0.00002 0.00151 -0.00266 -0.00115 2.95411 D152 -2.92399 0.00003 0.00112 -0.00044 0.00069 -2.92330 D153 3.06163 0.00008 0.00105 0.00059 0.00164 3.06327 D154 1.05805 -0.00002 0.00133 -0.00033 0.00100 1.05905 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.011463 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-3.868494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739424 2.007044 -1.587632 2 6 0 -2.045938 2.038571 -1.034580 3 6 0 -1.927575 2.316921 0.359196 4 6 0 -0.547202 2.466456 0.657510 5 6 0 0.187443 2.268541 -0.540582 6 6 0 -1.666319 -2.329718 0.499768 7 6 0 -2.186906 -2.012419 -0.783323 8 6 0 -3.137876 -0.968236 -0.628578 9 6 0 -3.211084 -0.643589 0.754777 10 6 0 -2.303612 -1.487544 1.451489 11 1 0 -0.483859 1.785922 -2.623816 12 1 0 -2.975659 1.861425 -1.573673 13 1 0 -2.750750 2.395713 1.068471 14 1 0 -0.117236 2.653187 1.641181 15 1 0 1.270489 2.286833 -0.634291 16 1 0 -0.879108 -3.052957 0.710846 17 1 0 -1.891281 -2.475336 -1.725033 18 1 0 -3.707385 -0.498940 -1.429302 19 1 0 -3.844251 0.122716 1.199706 20 1 0 -2.109609 -1.473340 2.524509 21 16 0 0.691136 -1.186085 -1.700731 22 16 0 2.481842 -0.179742 -1.628857 23 16 0 3.317582 -0.605795 0.195560 24 16 0 2.400972 0.548524 1.624223 25 16 0 0.637812 -0.398158 2.091846 26 21 0 -0.906690 0.037111 0.002736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419098 0.000000 3 C 2.301710 1.426219 0.000000 4 C 2.299711 2.300536 1.420135 0.000000 5 C 1.422595 2.298894 2.298966 1.419260 0.000000 6 C 4.901416 4.645458 4.656100 4.927533 5.065841 7 C 4.347206 4.061222 4.485063 4.982464 4.901334 8 C 3.940133 3.224601 3.637689 4.490292 4.641359 9 C 4.315302 3.428315 3.250922 4.096108 4.659232 10 C 4.888260 4.322085 3.975985 4.398806 4.927665 11 H 1.089902 2.242676 3.356284 3.351752 2.241302 12 H 2.241015 1.089212 2.245426 3.352856 3.352348 13 H 3.354308 2.246583 1.089447 2.242659 3.352343 14 H 3.351097 3.355196 2.243633 1.089654 2.236263 15 H 2.242073 3.349709 3.348960 2.237189 1.087246 16 H 5.559327 5.507418 5.482566 5.529640 5.569734 17 H 4.630052 4.569026 5.225998 5.648395 5.313039 18 H 3.887649 3.058622 3.780942 4.809898 4.859883 19 H 4.578198 3.449125 3.032266 4.081375 4.887507 20 H 5.558793 5.000468 4.368957 4.631284 5.354709 21 S 3.500766 4.281791 4.834459 4.520601 3.678871 22 S 3.893621 5.076896 5.443220 4.626548 3.527421 23 S 5.144511 6.105183 6.006723 4.958697 4.312943 24 S 4.722857 5.391148 4.843948 3.647564 3.541828 25 S 4.606553 4.786930 4.117637 3.415784 3.774095 26 Sc 2.537299 2.525817 2.523253 2.541589 2.543935 6 7 8 9 10 6 C 0.000000 7 C 1.420568 0.000000 8 C 2.300495 1.420777 0.000000 9 C 2.300947 2.299649 1.422823 0.000000 10 C 1.421679 2.298586 2.300512 1.421680 0.000000 11 H 5.300328 4.551393 4.313950 4.975456 5.534907 12 H 4.855842 4.031556 2.987724 3.428147 4.562767 13 H 4.881507 4.814425 3.787611 3.089930 3.927636 14 H 5.341519 5.650632 5.233620 4.607205 4.686350 15 H 5.587796 5.519000 5.479889 5.531850 5.600945 16 H 1.089647 2.241784 3.352931 3.353371 2.242382 17 H 2.240882 1.090185 2.242222 3.353600 3.352020 18 H 3.352463 2.240483 1.088916 2.244424 3.353636 19 H 3.353764 3.352312 2.243160 1.089076 2.242744 20 H 2.242647 3.352362 3.354761 2.243588 1.090510 21 S 3.421649 3.131707 3.982248 4.642320 4.358426 22 S 5.134266 5.086339 5.762249 6.189206 5.839473 23 S 5.282397 5.765084 6.517937 6.552681 5.826891 24 S 5.107986 5.779561 6.168833 5.802778 5.129183 25 S 3.402154 4.341828 4.688444 4.081909 3.201373 26 Sc 2.534947 2.541145 2.527344 2.517766 2.524846 11 12 13 14 15 11 H 0.000000 12 H 2.705101 0.000000 13 H 4.375343 2.704990 0.000000 14 H 4.367695 4.374100 2.707339 0.000000 15 H 2.699418 4.369574 4.368250 2.690309 0.000000 16 H 5.889901 5.810826 5.772256 5.831471 5.911303 17 H 4.576785 4.472838 5.680622 6.385952 5.819343 18 H 4.127781 2.475396 3.941197 5.679167 5.759496 19 H 5.355167 3.386620 2.525764 4.526458 5.848718 20 H 6.306433 5.354044 4.183381 4.666695 5.961709 21 S 3.326488 4.769574 5.687208 5.153819 3.678872 22 S 3.694477 5.826982 6.425618 5.047162 2.922418 23 S 5.302843 6.987291 6.826102 4.950632 3.639579 24 S 5.281973 6.392057 5.501018 3.281961 3.066038 25 S 5.316561 5.621290 4.509474 3.175516 3.878308 26 Sc 3.183694 3.177077 3.177948 3.186157 3.194864 16 17 18 19 20 16 H 0.000000 17 H 2.700305 0.000000 18 H 4.370628 2.700339 0.000000 19 H 4.372180 4.372421 2.704972 0.000000 20 H 2.701610 4.371529 4.374353 2.703974 0.000000 21 S 3.430245 2.886457 4.460137 5.540327 5.077336 22 S 5.002555 4.939960 6.200665 6.936260 6.324972 23 S 4.885317 5.857995 7.211224 7.268486 5.969174 24 S 4.956192 6.227734 6.908923 6.274100 5.024319 25 S 3.355021 5.027876 5.593690 4.599577 2.981867 26 Sc 3.170283 3.204215 3.190921 3.173221 3.176132 21 22 23 24 25 21 S 0.000000 22 S 2.055364 0.000000 23 S 3.291029 2.051457 0.000000 24 S 4.121616 3.334582 2.052731 0.000000 25 S 3.873927 4.158339 3.289405 2.055142 0.000000 26 Sc 2.636485 3.767130 4.277263 3.719057 2.634259 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821588 2.082018 -1.519979 2 6 0 -2.120537 2.092596 -0.948613 3 6 0 -1.983357 2.318704 0.452872 4 6 0 -0.599052 2.457268 0.737972 5 6 0 0.119355 2.304402 -0.476451 6 6 0 -1.721630 -2.329890 0.416220 7 6 0 -2.259330 -1.964981 -0.847003 8 6 0 -3.207818 -0.927501 -0.640579 9 6 0 -3.262319 -0.654778 0.754799 10 6 0 -2.345813 -1.523990 1.407225 11 1 0 -0.580047 1.899815 -2.567044 12 1 0 -3.057476 1.935527 -1.481393 13 1 0 -2.796895 2.370775 1.175603 14 1 0 -0.155841 2.607206 1.722059 15 1 0 1.201048 2.326401 -0.583969 16 1 0 -0.931868 -3.060351 0.589523 17 1 0 -1.976534 -2.392331 -1.809241 18 1 0 -3.787903 -0.428732 -1.415479 19 1 0 -3.889215 0.094241 1.236523 20 1 0 -2.137394 -1.549845 2.477321 21 16 0 0.606363 -1.104366 -1.771525 22 16 0 2.398176 -0.101049 -1.686195 23 16 0 3.258247 -0.594797 0.109625 24 16 0 2.361279 0.505155 1.592615 25 16 0 0.604283 -0.458693 2.048215 26 21 0 -0.968043 0.054010 -0.002212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4597836 0.2684421 0.2630079 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.2092422390 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30659 LenP2D= 69177. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 2.02D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002551 -0.000066 0.000276 Ang= 0.29 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16539312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2009 463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1718 1466. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69152567 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30659 LenP2D= 69177. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063968 0.000264397 0.000202293 2 6 -0.000027886 0.000041737 0.000242210 3 6 0.000063353 0.000137593 0.000153498 4 6 0.000047696 -0.000022546 0.000019151 5 6 -0.000067967 -0.000166201 0.000147071 6 6 -0.000057638 -0.000086364 0.000184710 7 6 -0.000044331 -0.000216419 0.000397336 8 6 0.000154647 -0.000071707 0.000040057 9 6 -0.000020333 0.000056277 0.000096075 10 6 -0.000415778 0.000270224 0.000239308 11 1 0.000038185 0.000028437 0.000077694 12 1 -0.000001011 0.000030260 0.000030204 13 1 0.000011867 -0.000020217 0.000052582 14 1 0.000000841 -0.000058457 0.000045226 15 1 -0.000089271 0.000090445 0.000004857 16 1 -0.000020958 -0.000018757 -0.000051102 17 1 0.000061610 0.000033206 -0.000024216 18 1 -0.000004644 0.000054410 0.000012078 19 1 0.000002241 -0.000012003 -0.000034166 20 1 0.000016588 -0.000095938 -0.000034876 21 16 0.000456387 0.000292330 0.000193274 22 16 -0.000231355 -0.000229204 0.000043662 23 16 -0.000097275 0.000125390 -0.000040254 24 16 -0.000164109 -0.000277340 0.000024446 25 16 0.000072774 0.000045943 -0.000493398 26 21 0.000380333 -0.000195498 -0.001527716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527716 RMS 0.000234108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366390 RMS 0.000064638 Search for a local minimum. Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 7.23D-06 DEPred=-3.87D-06 R=-1.87D+00 Trust test=-1.87D+00 RLast= 2.87D-02 DXMaxT set to 8.22D-02 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00066 0.00510 0.00760 0.01776 0.01878 Eigenvalues --- 0.02388 0.02436 0.02444 0.02478 0.02496 Eigenvalues --- 0.02563 0.02593 0.02620 0.02710 0.02715 Eigenvalues --- 0.02760 0.02784 0.03086 0.03286 0.03308 Eigenvalues --- 0.03334 0.03375 0.03409 0.03431 0.03444 Eigenvalues --- 0.03849 0.04273 0.04722 0.05148 0.05158 Eigenvalues --- 0.05309 0.06478 0.06836 0.07085 0.07540 Eigenvalues --- 0.07622 0.07733 0.08010 0.08340 0.09547 Eigenvalues --- 0.10703 0.14760 0.15651 0.17557 0.18196 Eigenvalues --- 0.18229 0.18787 0.25849 0.27547 0.28905 Eigenvalues --- 0.29272 0.29491 0.29572 0.30492 0.30736 Eigenvalues --- 0.30896 0.31708 0.31863 0.32989 0.34928 Eigenvalues --- 0.34934 0.34953 0.34976 0.35015 0.35053 Eigenvalues --- 0.35118 0.35141 0.35150 0.35165 0.35194 Eigenvalues --- 0.35711 0.37051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.77475848D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 2.85683 -1.68374 -1.00784 0.82889 0.13060 RFO-DIIS coefs: -0.12475 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00259902 RMS(Int)= 0.00007653 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00007632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68171 0.00001 0.00003 0.00001 -0.00009 2.68161 R2 2.68832 -0.00008 -0.00058 0.00011 -0.00078 2.68754 R3 2.05962 -0.00005 -0.00004 0.00001 -0.00003 2.05959 R4 4.79480 0.00000 -0.00220 0.00066 -0.00140 4.79340 R5 2.69516 -0.00006 -0.00000 -0.00020 -0.00031 2.69486 R6 2.05831 -0.00000 0.00008 0.00002 0.00010 2.05841 R7 4.77310 0.00001 -0.00251 0.00132 -0.00114 4.77197 R8 2.68367 -0.00003 -0.00009 0.00002 -0.00018 2.68348 R9 2.05876 0.00001 0.00007 0.00002 0.00009 2.05884 R10 4.76826 0.00006 -0.00097 0.00099 0.00007 4.76833 R11 2.68201 -0.00012 -0.00014 -0.00004 -0.00050 2.68151 R12 2.05915 0.00001 0.00011 -0.00004 0.00007 2.05922 R13 4.80291 0.00000 -0.00323 0.00141 -0.00169 4.80121 R14 2.05460 -0.00009 -0.00022 -0.00001 -0.00023 2.05436 R15 4.80734 -0.00002 -0.00274 0.00109 -0.00147 4.80587 R16 2.68448 -0.00008 -0.00038 -0.00005 -0.00029 2.68420 R17 2.68658 0.00010 0.00009 -0.00011 0.00016 2.68675 R18 2.05913 -0.00000 0.00006 0.00000 0.00006 2.05919 R19 4.79036 0.00016 -0.00051 0.00187 0.00127 4.79162 R20 2.68488 0.00003 0.00008 0.00006 0.00014 2.68502 R21 2.06015 0.00002 0.00007 0.00001 0.00008 2.06023 R22 4.80207 -0.00002 -0.00227 0.00052 -0.00180 4.80027 R23 2.68875 -0.00000 0.00020 -0.00003 0.00018 2.68893 R24 2.05775 0.00000 0.00011 -0.00000 0.00011 2.05786 R25 4.77599 -0.00012 -0.00338 -0.00022 -0.00360 4.77239 R26 2.68659 -0.00008 -0.00017 -0.00009 -0.00032 2.68626 R27 2.05806 -0.00002 0.00005 -0.00001 0.00005 2.05810 R28 4.75789 0.00006 -0.00118 0.00054 -0.00062 4.75727 R29 2.06076 -0.00002 -0.00004 0.00002 -0.00003 2.06074 R30 4.77127 0.00021 0.00045 0.00176 0.00217 4.77344 R31 3.88408 -0.00032 -0.00159 -0.00025 -0.00184 3.88224 R32 4.98224 -0.00004 -0.00070 -0.00057 -0.00126 4.98097 R33 3.87669 -0.00010 -0.00037 -0.00027 -0.00065 3.87604 R34 3.87910 -0.00015 -0.00057 -0.00017 -0.00074 3.87836 R35 3.88366 -0.00030 -0.00172 -0.00017 -0.00189 3.88177 R36 4.97803 -0.00037 -0.00250 -0.00258 -0.00507 4.97296 A1 1.88485 0.00000 0.00013 0.00002 0.00016 1.88501 A2 2.20297 -0.00001 0.00039 0.00009 0.00048 2.20345 A3 2.19476 0.00000 -0.00055 -0.00009 -0.00064 2.19412 A4 2.04187 -0.00001 -0.00004 -0.00006 -0.00013 2.04175 A5 1.88471 -0.00001 -0.00014 -0.00010 -0.00028 1.88443 A6 2.20105 0.00002 0.00010 0.00007 0.00020 2.20126 A7 2.19723 -0.00001 0.00007 0.00002 0.00010 2.19733 A8 2.04810 -0.00001 0.00089 -0.00019 0.00064 2.04874 A9 1.88231 -0.00003 -0.00004 0.00021 0.00012 1.88242 A10 2.19893 0.00000 0.00003 -0.00008 -0.00006 2.19887 A11 2.20193 0.00003 0.00001 -0.00013 -0.00006 2.20188 A12 2.05220 -0.00000 0.00099 -0.00050 0.00043 2.05263 A13 1.88717 0.00004 0.00002 -0.00015 -0.00012 1.88705 A14 2.20336 -0.00003 -0.00001 0.00008 0.00006 2.20342 A15 2.19162 -0.00001 0.00002 0.00006 0.00008 2.19170 A16 2.04000 -0.00002 -0.00007 -0.00005 -0.00016 2.03984 A17 1.88568 -0.00000 0.00005 0.00002 0.00014 1.88581 A18 2.20021 0.00002 -0.00010 0.00016 0.00004 2.20025 A19 2.19696 -0.00002 0.00007 -0.00017 -0.00015 2.19680 A20 2.05059 0.00001 0.00063 0.00023 0.00084 2.05143 A21 1.88395 -0.00002 0.00000 -0.00004 -0.00010 1.88385 A22 2.19934 -0.00006 -0.00023 0.00003 -0.00018 2.19916 A23 2.19858 0.00008 0.00019 0.00001 0.00024 2.19882 A24 2.02774 0.00003 -0.00024 0.00029 0.00004 2.02779 A25 1.88711 0.00000 0.00013 0.00001 0.00012 1.88723 A26 2.19690 0.00004 -0.00037 -0.00003 -0.00040 2.19651 A27 2.19895 -0.00004 0.00021 0.00001 0.00026 2.19921 A28 2.06356 -0.00005 -0.00063 -0.00046 -0.00108 2.06248 A29 1.88391 0.00002 -0.00016 -0.00003 -0.00014 1.88377 A30 2.19779 0.00007 0.00032 0.00011 0.00037 2.19816 A31 2.20148 -0.00008 -0.00015 -0.00008 -0.00022 2.20125 A32 2.06459 -0.00007 0.00038 -0.00058 -0.00018 2.06440 A33 1.88407 -0.00002 0.00000 -0.00003 -0.00001 1.88406 A34 2.19897 0.00007 -0.00011 0.00001 -0.00012 2.19885 A35 2.20011 -0.00005 0.00012 0.00003 0.00013 2.20024 A36 2.05320 -0.00000 0.00103 -0.00034 0.00072 2.05392 A37 1.88570 0.00002 0.00002 0.00010 0.00012 1.88582 A38 2.19773 -0.00007 -0.00052 -0.00021 -0.00074 2.19699 A39 2.19941 0.00004 0.00049 0.00011 0.00061 2.20002 A40 2.04688 0.00005 0.00049 0.00022 0.00071 2.04760 A41 1.85277 0.00009 -0.00082 0.00101 0.00022 1.85299 A42 1.85912 -0.00005 0.00008 -0.00046 -0.00036 1.85876 A43 1.89680 0.00003 -0.00207 -0.00011 -0.00218 1.89461 A44 1.85711 -0.00001 -0.00002 -0.00020 -0.00023 1.85688 A45 1.81981 0.00014 0.00190 0.00024 0.00216 1.82197 A46 0.94436 -0.00002 0.00029 -0.00025 -0.00004 0.94432 A47 0.93980 -0.00004 0.00046 -0.00020 0.00014 0.93994 A48 2.62105 0.00009 0.00319 0.00051 0.00372 2.62478 A49 2.05501 0.00011 0.00325 0.00060 0.00376 2.05876 A50 1.78285 0.00004 0.00308 -0.00000 0.00304 1.78589 A51 2.04593 -0.00002 0.00254 -0.00048 0.00209 2.04802 A52 2.61586 -0.00006 0.00240 -0.00068 0.00173 2.61760 A53 1.48597 0.00005 -0.00003 0.00073 0.00071 1.48667 A54 2.19780 0.00001 -0.00285 0.00036 -0.00247 2.19532 A55 0.94245 -0.00003 0.00058 -0.00025 0.00025 0.94270 A56 0.94125 -0.00001 0.00050 -0.00023 0.00017 0.94142 A57 2.32569 0.00002 0.00282 -0.00019 0.00262 2.32831 A58 1.85963 0.00009 0.00289 0.00038 0.00314 1.86277 A59 1.38415 0.00004 0.00257 0.00005 0.00246 1.38661 A60 1.49481 -0.00003 0.00218 -0.00040 0.00168 1.49649 A61 2.05398 -0.00007 0.00194 -0.00062 0.00125 2.05523 A62 1.95588 0.00008 0.00046 0.00074 0.00120 1.95708 A63 2.37615 0.00001 0.00053 0.00016 0.00078 2.37693 A64 0.94179 -0.00002 0.00036 -0.00028 -0.00002 0.94176 A65 2.33874 -0.00004 0.00090 -0.00072 0.00017 2.33891 A66 2.17559 0.00006 0.00198 -0.00003 0.00189 2.17748 A67 1.60832 0.00004 0.00161 -0.00006 0.00146 1.60979 A68 1.40177 -0.00002 0.00106 -0.00038 0.00054 1.40231 A69 1.81387 -0.00007 0.00041 -0.00062 -0.00032 1.81355 A70 2.42746 0.00002 0.00006 0.00045 0.00054 2.42801 A71 1.84884 0.00002 0.00163 0.00025 0.00187 1.85071 A72 2.65583 -0.00007 -0.00199 -0.00080 -0.00275 2.65307 A73 2.74367 0.00005 0.00213 -0.00016 0.00205 2.74572 A74 2.17662 0.00003 0.00164 -0.00020 0.00150 2.17812 A75 1.88696 -0.00002 0.00017 -0.00048 -0.00029 1.88667 A76 2.10322 -0.00005 -0.00140 -0.00058 -0.00201 2.10121 A77 2.12256 -0.00005 -0.00062 0.00023 -0.00041 2.12215 A78 1.44113 0.00004 -0.00044 0.00043 -0.00005 1.44108 A79 2.60231 0.00009 0.00306 0.00062 0.00362 2.60592 A80 2.31213 0.00003 0.00293 -0.00014 0.00286 2.31499 A81 2.33864 -0.00004 0.00130 -0.00066 0.00079 2.33943 A82 2.66855 -0.00008 -0.00137 -0.00072 -0.00200 2.66655 A83 1.57910 -0.00001 -0.00070 0.00048 -0.00019 1.57891 A84 1.63298 0.00002 -0.00268 0.00045 -0.00224 1.63074 A85 0.94348 -0.00001 0.00040 -0.00017 0.00026 0.94374 A86 0.94559 -0.00001 0.00017 -0.00026 -0.00006 0.94554 A87 1.44558 0.00008 0.00070 0.00054 0.00121 1.44680 A88 1.43632 -0.00008 -0.00138 -0.00056 -0.00192 1.43440 A89 0.94375 0.00001 0.00036 -0.00012 0.00027 0.94402 A90 0.94187 -0.00003 0.00014 -0.00029 -0.00009 0.94178 A91 1.29872 0.00008 0.00115 0.00046 0.00159 1.30031 A92 1.99044 -0.00011 -0.00176 -0.00079 -0.00249 1.98795 A93 0.94553 -0.00003 0.00032 -0.00020 0.00012 0.94565 A94 1.76102 0.00007 0.00150 0.00035 0.00187 1.76289 A95 2.27835 -0.00004 0.00074 -0.00041 0.00036 2.27871 A96 2.24240 0.00008 0.00145 0.00035 0.00185 2.24425 A97 1.82872 0.00000 0.00177 -0.00012 0.00168 1.83040 A98 2.01073 0.00008 0.00060 0.00029 0.00095 2.01168 A99 1.33826 0.00000 0.00082 -0.00014 0.00071 1.33897 A100 1.65129 -0.00011 -0.00493 -0.00060 -0.00555 1.64575 A101 3.26694 0.00001 0.00333 -0.00042 0.00279 3.26973 A102 3.05105 0.00013 0.00207 0.00134 0.00345 3.05450 D1 -0.00256 0.00003 0.00106 -0.00042 0.00063 -0.00192 D2 -3.12417 0.00001 -0.00056 -0.00000 -0.00059 -3.12476 D3 3.10345 0.00002 0.00032 0.00006 0.00039 3.10383 D4 -0.01817 -0.00001 -0.00130 0.00047 -0.00083 -0.01900 D5 -0.00380 -0.00003 -0.00013 0.00026 0.00014 -0.00366 D6 3.11094 0.00003 0.00035 0.00063 0.00100 3.11193 D7 -3.11002 -0.00001 0.00059 -0.00022 0.00035 -3.10966 D8 0.00472 0.00004 0.00107 0.00015 0.00121 0.00593 D9 -2.79339 0.00001 -0.00054 -0.00016 -0.00072 -2.79411 D10 2.78181 0.00000 -0.00065 -0.00010 -0.00078 2.78104 D11 -0.74262 -0.00010 0.00204 -0.00195 -0.00008 -0.74271 D12 -0.79752 0.00001 0.00019 -0.00059 -0.00044 -0.79795 D13 -1.33123 0.00002 -0.00083 -0.00030 -0.00116 -1.33239 D14 -1.87338 -0.00002 -0.00216 -0.00048 -0.00256 -1.87594 D15 -1.93714 -0.00013 -0.00526 -0.00116 -0.00611 -1.94325 D16 0.41628 0.00010 0.00057 0.00021 0.00077 0.41705 D17 2.02514 -0.00000 -0.00531 -0.00003 -0.00543 2.01971 D18 0.00793 -0.00002 -0.00159 0.00042 -0.00116 0.00677 D19 -3.12898 -0.00001 -0.00103 0.00065 -0.00040 -3.12938 D20 3.12960 -0.00000 0.00003 0.00001 0.00006 3.12966 D21 -0.00731 0.00002 0.00059 0.00023 0.00082 -0.00649 D22 -2.78638 -0.00001 0.00001 0.00003 -0.00000 -2.78638 D23 2.79208 0.00001 -0.00011 0.00011 0.00001 2.79209 D24 -0.25897 -0.00011 -0.00218 -0.00123 -0.00344 -0.26241 D25 0.12170 -0.00003 -0.00140 -0.00059 -0.00194 0.11976 D26 -0.19285 0.00002 -0.00150 -0.00007 -0.00160 -0.19445 D27 -0.75913 0.00000 -0.00170 -0.00015 -0.00191 -0.76104 D28 -0.88206 -0.00004 -0.00277 -0.00041 -0.00321 -0.88527 D29 1.50941 0.00010 0.00099 0.00023 0.00122 1.51063 D30 -2.62413 0.00003 -0.00687 0.00041 -0.00634 -2.63048 D31 -0.01029 0.00001 0.00151 -0.00026 0.00125 -0.00904 D32 -3.10512 0.00001 0.00080 -0.00013 0.00065 -3.10447 D33 3.12661 -0.00001 0.00095 -0.00049 0.00048 3.12710 D34 0.03179 -0.00001 0.00023 -0.00035 -0.00011 0.03167 D35 2.78623 0.00002 0.00004 0.00001 0.00007 2.78630 D36 -2.79055 0.00001 0.00009 0.00005 0.00009 -2.79046 D37 0.30484 -0.00009 -0.00463 -0.00049 -0.00510 0.29973 D38 1.01579 -0.00009 -0.00326 -0.00068 -0.00388 1.01191 D39 0.98047 -0.00001 -0.00262 -0.00006 -0.00263 0.97783 D40 0.44514 0.00001 -0.00268 0.00008 -0.00257 0.44257 D41 0.04589 0.00000 -0.00328 0.00008 -0.00322 0.04267 D42 2.88991 0.00016 0.00180 0.00063 0.00241 2.89231 D43 -1.34786 0.00002 -0.00458 0.00033 -0.00426 -1.35213 D44 0.00873 0.00001 -0.00086 -0.00000 -0.00086 0.00787 D45 -3.10607 -0.00004 -0.00133 -0.00038 -0.00172 -3.10779 D46 3.10396 0.00001 -0.00015 -0.00013 -0.00027 3.10369 D47 -0.01085 -0.00005 -0.00063 -0.00050 -0.00113 -0.01197 D48 -2.77970 -0.00000 0.00007 -0.00007 0.00003 -2.77967 D49 2.79522 -0.00002 -0.00002 -0.00004 -0.00004 2.79519 D50 0.77115 -0.00001 -0.00679 0.00089 -0.00576 0.76540 D51 2.18577 -0.00015 -0.00671 -0.00151 -0.00853 2.17725 D52 2.12287 -0.00001 -0.00322 -0.00007 -0.00333 2.11954 D53 1.56755 0.00002 -0.00302 0.00023 -0.00276 1.56479 D54 0.98364 0.00005 -0.00358 0.00053 -0.00298 0.98065 D55 -1.81902 0.00010 0.00128 0.00067 0.00200 -1.81702 D56 -0.23326 0.00000 -0.00473 0.00020 -0.00453 -0.23779 D57 -2.78673 -0.00004 0.00015 -0.00019 -0.00004 -2.78676 D58 2.78260 -0.00003 0.00012 -0.00009 0.00000 2.78261 D59 -1.77566 0.00002 0.00275 -0.00088 0.00205 -1.77361 D60 -2.57734 -0.00002 -0.00126 -0.00045 -0.00155 -2.57889 D61 2.91170 -0.00003 -0.00342 -0.00014 -0.00355 2.90815 D62 2.08801 0.00008 -0.00627 0.00103 -0.00553 2.08248 D63 -0.73941 0.00008 0.00116 0.00045 0.00160 -0.73780 D64 0.91256 -0.00004 -0.00389 -0.00011 -0.00399 0.90857 D65 0.00765 0.00002 0.00049 -0.00005 0.00044 0.00810 D66 3.12788 -0.00001 -0.00032 -0.00028 -0.00060 3.12728 D67 -3.08149 0.00001 0.00117 -0.00005 0.00112 -3.08037 D68 0.03873 -0.00002 0.00036 -0.00028 0.00007 0.03881 D69 -0.00700 -0.00002 -0.00024 0.00003 -0.00021 -0.00721 D70 -3.12190 -0.00001 0.00024 0.00003 0.00027 -3.12163 D71 3.08217 -0.00001 -0.00094 0.00004 -0.00090 3.08127 D72 -0.03273 -0.00001 -0.00046 0.00003 -0.00042 -0.03315 D73 2.05140 0.00010 -0.00330 0.00213 -0.00104 2.05035 D74 2.86644 0.00010 0.00047 0.00142 0.00190 2.86834 D75 -2.61517 0.00007 0.00230 0.00080 0.00309 -2.61208 D76 -1.79258 0.00001 0.00516 -0.00037 0.00470 -1.78788 D77 2.78616 -0.00006 -0.00036 -0.00000 -0.00035 2.78581 D78 -2.78601 -0.00005 -0.00010 0.00008 -0.00002 -2.78603 D79 0.88261 -0.00009 -0.00159 -0.00008 -0.00169 0.88092 D80 -0.78716 0.00002 0.00334 0.00053 0.00387 -0.78329 D81 -0.00537 -0.00001 -0.00056 0.00004 -0.00051 -0.00588 D82 3.13385 -0.00001 0.00094 -0.00002 0.00091 3.13475 D83 -3.12557 0.00002 0.00027 0.00027 0.00055 -3.12502 D84 0.01365 0.00002 0.00177 0.00020 0.00196 0.01562 D85 0.95584 0.00003 -0.00107 0.00107 -0.00006 0.95579 D86 1.53442 0.00005 -0.00023 0.00096 0.00071 1.53513 D87 2.06915 0.00008 0.00125 0.00105 0.00229 2.07144 D88 2.03861 0.00016 0.00560 0.00209 0.00804 2.04665 D89 0.73844 -0.00000 -0.00296 0.00146 -0.00171 0.73673 D90 2.78675 -0.00006 0.00039 0.00004 0.00043 2.78718 D91 -2.78471 -0.00010 0.00026 -0.00006 0.00017 -2.78454 D92 -0.36626 -0.00003 -0.00042 0.00016 -0.00031 -0.36657 D93 -1.90399 0.00003 0.00413 0.00039 0.00452 -1.89947 D94 0.00104 -0.00000 0.00041 -0.00002 0.00038 0.00142 D95 3.13376 0.00001 0.00126 -0.00013 0.00112 3.13488 D96 -3.13817 -0.00001 -0.00110 0.00005 -0.00104 -3.13922 D97 -0.00546 0.00000 -0.00024 -0.00006 -0.00030 -0.00576 D98 0.00850 0.00005 0.00051 0.00098 0.00139 0.00990 D99 0.41603 0.00005 0.00021 0.00087 0.00104 0.41707 D100 0.94571 0.00003 0.00057 0.00071 0.00137 0.94709 D101 0.95445 0.00002 0.00244 0.00078 0.00334 0.95778 D102 0.24420 0.00004 0.00138 0.00112 0.00233 0.24654 D103 -2.78504 -0.00007 -0.00030 -0.00019 -0.00045 -2.78549 D104 2.78986 -0.00008 -0.00013 0.00002 -0.00013 2.78973 D105 -1.51547 -0.00003 -0.00047 0.00015 -0.00029 -1.51576 D106 2.92099 0.00008 0.00467 0.00083 0.00548 2.92647 D107 0.00368 0.00002 -0.00010 -0.00001 -0.00010 0.00358 D108 3.11855 0.00001 -0.00060 -0.00001 -0.00061 3.11794 D109 -3.12903 0.00000 -0.00095 0.00010 -0.00084 -3.12987 D110 -0.01416 -0.00001 -0.00145 0.00010 -0.00135 -0.01551 D111 -0.94078 0.00008 0.00292 0.00097 0.00375 -0.93703 D112 -0.79785 0.00007 0.00200 0.00082 0.00271 -0.79514 D113 -0.22811 0.00005 0.00174 0.00066 0.00244 -0.22567 D114 0.07172 0.00003 0.00331 0.00053 0.00392 0.07564 D115 -0.33391 0.00005 0.00465 0.00071 0.00536 -0.32855 D116 2.78910 -0.00004 0.00016 0.00004 0.00022 2.78931 D117 -2.78883 -0.00007 0.00013 -0.00005 0.00013 -2.78871 D118 -2.80288 -0.00004 -0.00097 0.00009 -0.00081 -2.80369 D119 1.58809 0.00007 0.00349 0.00084 0.00432 1.59241 D120 -2.03198 0.00015 0.00463 0.00120 0.00550 -2.02648 D121 -1.90894 0.00007 0.00172 0.00058 0.00226 -1.90667 D122 -1.34979 0.00003 0.00139 0.00022 0.00160 -1.34819 D123 -0.81763 -0.00001 0.00255 -0.00012 0.00247 -0.81515 D124 -0.78736 -0.00007 0.00626 -0.00085 0.00573 -0.78163 D125 2.78737 -0.00010 -0.00078 -0.00023 -0.00100 2.78637 D126 -2.78886 -0.00006 -0.00045 -0.00011 -0.00056 -2.78942 D127 2.00568 -0.00008 -0.00216 -0.00025 -0.00242 2.00326 D128 0.45502 0.00006 0.00318 0.00057 0.00376 0.45878 D129 1.22690 0.00002 0.00596 -0.00044 0.00550 1.23240 D130 1.14871 0.00001 -0.00752 0.00027 -0.00724 1.14146 D131 1.47497 -0.00003 -0.00780 0.00009 -0.00768 1.46729 D132 1.06446 -0.00011 -0.00896 -0.00021 -0.00914 1.05533 D133 0.42234 -0.00003 -0.00852 0.00000 -0.00850 0.41384 D134 0.58825 0.00001 -0.00776 0.00033 -0.00739 0.58086 D135 -2.47015 0.00004 -0.00428 0.00028 -0.00400 -2.47415 D136 -3.02994 0.00008 -0.00435 0.00052 -0.00391 -3.03385 D137 2.91957 0.00005 -0.00444 0.00038 -0.00411 2.91546 D138 -3.01813 0.00005 -0.00345 0.00040 -0.00312 -3.02125 D139 -2.39709 0.00004 -0.00353 0.00029 -0.00323 -2.40033 D140 -1.04560 -0.00001 -0.00492 -0.00015 -0.00506 -1.05065 D141 -1.37080 0.00005 0.00088 0.00089 0.00176 -1.36904 D142 1.41397 -0.00010 -0.00414 0.00018 -0.00398 1.41000 D143 -1.27970 0.00000 -0.00255 -0.00094 -0.00353 -1.28322 D144 -0.46521 -0.00001 0.00776 -0.00020 0.00765 -0.45756 D145 -1.19057 -0.00001 0.00979 -0.00029 0.00939 -1.18118 D146 -1.45833 0.00000 0.00616 -0.00000 0.00611 -1.45222 D147 -1.05840 0.00001 0.00426 -0.00001 0.00426 -1.05414 D148 -0.52512 -0.00001 0.00532 -0.00019 0.00514 -0.51998 D149 2.49206 0.00007 0.00544 0.00087 0.00629 2.49835 D150 2.36762 0.00001 0.00328 0.00056 0.00383 2.37145 D151 2.95411 -0.00004 0.00189 0.00006 0.00197 2.95608 D152 -2.92330 0.00002 0.00429 0.00037 0.00466 -2.91864 D153 3.06327 0.00008 0.00588 0.00073 0.00663 3.06990 D154 1.05905 -0.00002 0.00412 0.00029 0.00443 1.06348 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.017278 0.001800 NO RMS Displacement 0.002598 0.001200 NO Predicted change in Energy=-6.276545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736696 2.007463 -1.586403 2 6 0 -2.044052 2.039923 -1.035524 3 6 0 -1.927355 2.317249 0.358430 4 6 0 -0.547276 2.463640 0.659194 5 6 0 0.188634 2.266445 -0.537927 6 6 0 -1.668120 -2.330213 0.502609 7 6 0 -2.187682 -2.014286 -0.781067 8 6 0 -3.138245 -0.969327 -0.628394 9 6 0 -3.212613 -0.643349 0.754685 10 6 0 -2.306077 -1.486781 1.452899 11 1 0 -0.479149 1.787148 -2.622252 12 1 0 -2.973276 1.865112 -1.576339 13 1 0 -2.751538 2.396789 1.066519 14 1 0 -0.118495 2.648361 1.643802 15 1 0 1.271694 2.284344 -0.630098 16 1 0 -0.880726 -3.052972 0.714808 17 1 0 -1.890784 -2.478191 -1.721939 18 1 0 -3.707729 -0.501090 -1.429831 19 1 0 -3.846527 0.123132 1.198303 20 1 0 -2.112193 -1.471764 2.525916 21 16 0 0.692653 -1.186690 -1.698014 22 16 0 2.478709 -0.173740 -1.631200 23 16 0 3.321404 -0.598292 0.189978 24 16 0 2.399879 0.550215 1.619601 25 16 0 0.639946 -0.402504 2.082703 26 21 0 -0.908869 0.036481 0.000958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419049 0.000000 3 C 2.301306 1.426056 0.000000 4 C 2.299279 2.300422 1.420038 0.000000 5 C 1.422185 2.298652 2.298575 1.418996 0.000000 6 C 4.903769 4.648146 4.656918 4.925630 5.065521 7 C 4.350677 4.064725 4.486470 4.981677 4.902107 8 C 3.942904 3.227785 3.638908 4.489573 4.641823 9 C 4.317135 3.430791 3.251775 4.094693 4.658993 10 C 4.889790 4.324181 3.976422 4.396495 4.926832 11 H 1.089887 2.242883 3.356006 3.351145 2.240552 12 H 2.241128 1.089265 2.245375 3.352808 3.352170 13 H 3.353977 2.246436 1.089493 2.242578 3.351992 14 H 3.350694 3.355109 2.243611 1.089692 2.236097 15 H 2.241610 3.349371 3.348460 2.236755 1.087123 16 H 5.560964 5.509498 5.482856 5.526960 5.568579 17 H 4.633721 4.572528 5.227381 5.647698 5.313890 18 H 3.891579 3.062686 3.782941 4.810625 4.861727 19 H 4.579993 3.451519 3.033604 4.080891 4.887822 20 H 5.559512 5.002043 4.369070 4.628284 5.353049 21 S 3.501158 4.282462 4.834356 4.518713 3.677496 22 S 3.885676 5.070552 5.438479 4.621500 3.520538 23 S 5.139422 6.103290 6.006515 4.956034 4.307065 24 S 4.715945 5.386784 4.841272 3.642705 3.534116 25 S 4.600589 4.784625 4.118399 3.413306 3.767581 26 Sc 2.536558 2.525215 2.523292 2.540693 2.543157 6 7 8 9 10 6 C 0.000000 7 C 1.420415 0.000000 8 C 2.300532 1.420852 0.000000 9 C 2.300980 2.299670 1.422918 0.000000 10 C 1.421766 2.298452 2.300443 1.421509 0.000000 11 H 5.303873 4.556309 4.317918 4.978236 5.537430 12 H 4.860680 4.037245 2.993302 3.432685 4.566905 13 H 4.882247 4.815505 3.788536 3.090674 3.928083 14 H 5.337589 5.648168 5.231580 4.604286 4.682025 15 H 5.587456 5.519809 5.480323 5.531547 5.600063 16 H 1.089678 2.241572 3.352933 3.353442 2.242623 17 H 2.240556 1.090228 2.242470 3.353735 3.351859 18 H 3.352614 2.240804 1.088972 2.244434 3.353557 19 H 3.353856 3.352347 2.243201 1.089100 2.242683 20 H 2.242299 3.352039 3.354831 2.243759 1.090496 21 S 3.423979 3.134013 3.983355 4.643495 4.360125 22 S 5.138064 5.087784 5.760968 6.189032 5.842082 23 S 5.290806 5.770442 6.521845 6.558528 5.835488 24 S 5.108145 5.778027 6.167115 5.802822 5.130611 25 S 3.397046 4.335262 4.684662 4.082138 3.201775 26 Sc 2.535617 2.540191 2.525441 2.517440 2.525995 11 12 13 14 15 11 H 0.000000 12 H 2.705676 0.000000 13 H 4.375209 2.704912 0.000000 14 H 4.367034 4.374079 2.707298 0.000000 15 H 2.698395 4.369314 4.367786 2.689936 0.000000 16 H 5.892707 5.815125 5.772654 5.826597 5.910045 17 H 4.582182 4.478534 5.681710 6.383632 5.820234 18 H 4.132993 2.481894 3.942558 5.678808 5.761326 19 H 5.357689 3.390531 2.527030 4.524762 5.848938 20 H 6.308009 5.357677 4.183814 4.661371 5.959820 21 S 3.327319 4.771513 5.687391 5.151050 3.677474 22 S 3.684588 5.821002 6.421899 5.043348 2.915693 23 S 5.295580 6.986504 6.827845 4.948461 3.630898 24 S 5.273721 6.388567 5.500258 3.277958 3.056329 25 S 5.308819 5.620146 4.513406 3.174216 3.870083 26 Sc 3.182880 3.177032 3.178349 3.185207 3.194679 16 17 18 19 20 16 H 0.000000 17 H 2.699690 0.000000 18 H 4.370758 2.701027 0.000000 19 H 4.372343 4.372600 2.704812 0.000000 20 H 2.701267 4.371062 4.374457 2.704471 0.000000 21 S 3.432235 2.888372 4.461539 5.541520 5.078386 22 S 5.007947 4.940769 6.198365 6.935621 6.327943 23 S 4.894772 5.861429 7.214010 7.274367 5.978590 24 S 4.956207 6.224703 6.907037 6.275148 5.026788 25 S 3.347919 5.018801 5.590160 4.602923 2.985636 26 Sc 3.170977 3.202515 3.189006 3.173481 3.177767 21 22 23 24 25 21 S 0.000000 22 S 2.054393 0.000000 23 S 3.289538 2.051114 0.000000 24 S 4.115584 3.331371 2.052340 0.000000 25 S 3.861547 4.150477 3.288002 2.054143 0.000000 26 Sc 2.635816 3.766141 4.281807 3.719105 2.631577 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812608 2.094848 -1.502352 2 6 0 -2.113241 2.104556 -0.934936 3 6 0 -1.979362 2.318577 0.468597 4 6 0 -0.595488 2.449032 0.759084 5 6 0 0.125693 2.304810 -0.454442 6 6 0 -1.728441 -2.331072 0.400128 7 6 0 -2.262565 -1.956765 -0.861690 8 6 0 -3.208990 -0.918215 -0.650707 9 6 0 -3.266186 -0.654792 0.746445 10 6 0 -2.353223 -1.530303 1.395032 11 1 0 -0.567885 1.921033 -2.550089 12 1 0 -3.049211 1.955802 -1.471899 13 1 0 -2.794884 2.367450 1.189381 14 1 0 -0.154620 2.588491 1.745804 15 1 0 1.207616 2.325096 -0.558690 16 1 0 -0.940136 -3.063933 0.570094 17 1 0 -1.977888 -2.378267 -1.825998 18 1 0 -3.786964 -0.413409 -1.423350 19 1 0 -3.893123 0.091937 1.231713 20 1 0 -2.146548 -1.563982 2.465235 21 16 0 0.608427 -1.093333 -1.774885 22 16 0 2.397329 -0.087310 -1.683920 23 16 0 3.260727 -0.594883 0.106048 24 16 0 2.358762 0.489503 1.596909 25 16 0 0.602418 -0.480279 2.037683 26 21 0 -0.970119 0.054599 -0.003453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4606055 0.2685888 0.2629384 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.9204199058 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30654 LenP2D= 69183. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 2.01D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.004029 0.000426 0.000654 Ang= -0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16468947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1514 152. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2220 1544. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69155751 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30654 LenP2D= 69183. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089792 0.000196145 -0.000086120 2 6 -0.000145723 0.000105243 0.000136218 3 6 -0.000067556 -0.000004318 0.000304949 4 6 -0.000027521 0.000188541 0.000200562 5 6 0.000143156 -0.000079948 0.000173981 6 6 -0.000056750 -0.000035252 0.000183295 7 6 -0.000016658 -0.000214159 0.000211825 8 6 0.000007690 -0.000137103 0.000079947 9 6 -0.000114177 0.000075843 0.000017931 10 6 -0.000183520 0.000196072 0.000295925 11 1 -0.000004413 0.000015662 0.000032632 12 1 0.000018308 -0.000002181 0.000044004 13 1 0.000030111 -0.000051071 0.000041077 14 1 -0.000011751 -0.000033023 0.000016725 15 1 -0.000071623 0.000070529 -0.000008996 16 1 -0.000060540 -0.000018967 -0.000028855 17 1 0.000018474 0.000048605 -0.000021752 18 1 0.000039385 0.000055376 0.000017223 19 1 0.000039066 -0.000003975 -0.000039037 20 1 -0.000019038 -0.000048315 -0.000013600 21 16 0.000157792 0.000187051 -0.000066272 22 16 0.000077676 -0.000283546 -0.000210805 23 16 -0.000108406 0.000094328 -0.000035419 24 16 0.000077939 -0.000133123 0.000187010 25 16 -0.000104139 -0.000039832 -0.000022216 26 21 0.000472010 -0.000148581 -0.001410233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410233 RMS 0.000203526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370095 RMS 0.000060075 Search for a local minimum. Step number 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.18D-05 DEPred=-6.28D-06 R= 5.07D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 1.3829D-01 1.3517D-01 Trust test= 5.07D+00 RLast= 4.51D-02 DXMaxT set to 1.35D-01 ITU= 1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00025 0.00487 0.00930 0.01687 0.01841 Eigenvalues --- 0.02346 0.02441 0.02446 0.02478 0.02491 Eigenvalues --- 0.02538 0.02603 0.02628 0.02702 0.02728 Eigenvalues --- 0.02764 0.02789 0.03105 0.03223 0.03288 Eigenvalues --- 0.03336 0.03365 0.03410 0.03435 0.03472 Eigenvalues --- 0.03802 0.04343 0.04638 0.05029 0.05152 Eigenvalues --- 0.05279 0.06229 0.06505 0.07093 0.07479 Eigenvalues --- 0.07626 0.07733 0.07996 0.08453 0.09385 Eigenvalues --- 0.11001 0.14758 0.15721 0.17590 0.18172 Eigenvalues --- 0.18411 0.18849 0.26735 0.26957 0.28852 Eigenvalues --- 0.29135 0.29464 0.29647 0.30511 0.30820 Eigenvalues --- 0.31263 0.31790 0.32771 0.34741 0.34889 Eigenvalues --- 0.34934 0.34950 0.34992 0.35028 0.35063 Eigenvalues --- 0.35114 0.35147 0.35150 0.35164 0.35199 Eigenvalues --- 0.36511 0.48626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.16002500D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.19128 2.74987 -2.00000 0.05885 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01476833 RMS(Int)= 0.00010995 Iteration 2 RMS(Cart)= 0.00010709 RMS(Int)= 0.00006604 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68161 0.00007 0.00007 -0.00006 0.00015 2.68176 R2 2.68754 0.00010 0.00038 -0.00016 0.00048 2.68802 R3 2.05959 -0.00002 0.00003 0.00002 0.00006 2.05964 R4 4.79340 0.00008 -0.00165 0.00095 -0.00082 4.79258 R5 2.69486 0.00007 0.00019 -0.00047 -0.00019 2.69466 R6 2.05841 -0.00002 -0.00001 0.00011 0.00010 2.05851 R7 4.77197 -0.00000 -0.00111 0.00275 0.00159 4.77356 R8 2.68348 0.00001 0.00022 0.00001 0.00035 2.68383 R9 2.05884 -0.00001 0.00002 0.00020 0.00022 2.05906 R10 4.76833 0.00003 -0.00166 0.00286 0.00114 4.76947 R11 2.68151 0.00003 0.00017 -0.00094 -0.00049 2.68102 R12 2.05922 -0.00002 -0.00002 -0.00003 -0.00005 2.05917 R13 4.80121 0.00011 -0.00200 0.00193 -0.00019 4.80103 R14 2.05436 -0.00007 0.00004 -0.00015 -0.00011 2.05425 R15 4.80587 0.00009 -0.00187 0.00049 -0.00154 4.80433 R16 2.68420 -0.00000 -0.00011 -0.00031 -0.00049 2.68370 R17 2.68675 0.00010 -0.00010 0.00035 0.00018 2.68692 R18 2.05919 -0.00003 0.00002 0.00005 0.00007 2.05926 R19 4.79162 0.00013 -0.00292 0.00408 0.00120 4.79282 R20 2.68502 0.00003 -0.00020 -0.00022 -0.00037 2.68465 R21 2.06023 0.00000 -0.00006 0.00003 -0.00003 2.06020 R22 4.80027 0.00003 0.00018 0.00327 0.00346 4.80373 R23 2.68893 -0.00001 0.00010 0.00030 0.00041 2.68934 R24 2.05786 -0.00002 0.00000 0.00009 0.00009 2.05795 R25 4.77239 -0.00005 0.00075 -0.00052 0.00022 4.77261 R26 2.68626 0.00001 0.00017 -0.00023 0.00001 2.68627 R27 2.05810 -0.00004 0.00008 0.00014 0.00022 2.05832 R28 4.75727 0.00005 -0.00202 0.00005 -0.00200 4.75527 R29 2.06074 -0.00001 0.00002 0.00006 0.00008 2.06082 R30 4.77344 0.00016 -0.00434 0.00248 -0.00185 4.77159 R31 3.88224 -0.00008 0.00036 -0.00155 -0.00119 3.88105 R32 4.98097 0.00015 0.00207 -0.00148 0.00059 4.98156 R33 3.87604 0.00010 -0.00015 -0.00148 -0.00162 3.87442 R34 3.87836 0.00009 0.00006 -0.00109 -0.00102 3.87734 R35 3.88177 -0.00002 0.00038 -0.00161 -0.00123 3.88054 R36 4.97296 -0.00001 0.00413 -0.00892 -0.00479 4.96817 A1 1.88501 -0.00004 -0.00012 0.00001 -0.00011 1.88490 A2 2.20345 0.00001 -0.00010 0.00043 0.00032 2.20377 A3 2.19412 0.00003 0.00023 -0.00043 -0.00020 2.19392 A4 2.04175 0.00001 0.00031 -0.00050 -0.00017 2.04158 A5 1.88443 0.00003 0.00022 -0.00014 0.00010 1.88453 A6 2.20126 -0.00001 -0.00017 0.00007 -0.00011 2.20114 A7 2.19733 -0.00002 -0.00006 0.00004 -0.00003 2.19730 A8 2.04874 -0.00003 0.00013 -0.00101 -0.00083 2.04791 A9 1.88242 -0.00002 -0.00018 -0.00000 -0.00013 1.88229 A10 2.19887 0.00001 0.00003 -0.00018 -0.00014 2.19874 A11 2.20188 0.00001 0.00015 0.00018 0.00027 2.20214 A12 2.05263 -0.00002 0.00066 -0.00091 -0.00019 2.05244 A13 1.88705 0.00004 0.00013 0.00010 0.00021 1.88726 A14 2.20342 -0.00003 0.00012 -0.00009 0.00004 2.20346 A15 2.19170 -0.00001 -0.00023 -0.00004 -0.00026 2.19144 A16 2.03984 0.00001 0.00042 -0.00067 -0.00021 2.03963 A17 1.88581 -0.00000 -0.00005 0.00003 -0.00007 1.88574 A18 2.20025 0.00000 -0.00002 0.00051 0.00051 2.20076 A19 2.19680 -0.00000 0.00005 -0.00053 -0.00044 2.19637 A20 2.05143 0.00004 -0.00024 -0.00033 -0.00055 2.05088 A21 1.88385 0.00001 0.00010 0.00004 0.00016 1.88402 A22 2.19916 -0.00006 0.00004 -0.00016 -0.00012 2.19905 A23 2.19882 0.00005 -0.00013 0.00010 -0.00006 2.19877 A24 2.02779 0.00003 -0.00013 0.00013 0.00001 2.02780 A25 1.88723 -0.00003 0.00005 0.00015 0.00023 1.88746 A26 2.19651 0.00006 -0.00009 -0.00058 -0.00067 2.19583 A27 2.19921 -0.00003 0.00006 0.00042 0.00045 2.19966 A28 2.06248 -0.00003 0.00182 0.00017 0.00200 2.06448 A29 1.88377 0.00004 -0.00002 -0.00013 -0.00019 1.88358 A30 2.19816 0.00003 -0.00013 0.00024 0.00015 2.19831 A31 2.20125 -0.00008 0.00016 -0.00011 0.00004 2.20129 A32 2.06440 -0.00006 0.00128 -0.00054 0.00074 2.06514 A33 1.88406 -0.00001 -0.00002 0.00010 0.00007 1.88413 A34 2.19885 0.00007 -0.00002 -0.00041 -0.00042 2.19843 A35 2.20024 -0.00006 0.00003 0.00030 0.00033 2.20057 A36 2.05392 -0.00002 -0.00024 -0.00203 -0.00228 2.05164 A37 1.88582 -0.00002 -0.00011 -0.00016 -0.00028 1.88554 A38 2.19699 -0.00003 0.00021 -0.00074 -0.00052 2.19647 A39 2.20002 0.00005 -0.00010 0.00087 0.00076 2.20078 A40 2.04760 0.00004 -0.00079 -0.00110 -0.00189 2.04570 A41 1.85299 0.00023 -0.00070 0.00221 0.00148 1.85447 A42 1.85876 -0.00020 0.00075 0.00068 0.00143 1.86019 A43 1.89461 0.00037 -0.00034 -0.00222 -0.00254 1.89207 A44 1.85688 -0.00013 0.00050 -0.00040 0.00009 1.85697 A45 1.82197 0.00014 -0.00195 -0.00189 -0.00387 1.81810 A46 0.94432 0.00003 0.00048 -0.00056 -0.00000 0.94432 A47 0.93994 0.00000 0.00047 -0.00050 0.00008 0.94002 A48 2.62478 0.00005 -0.00319 -0.00190 -0.00513 2.61965 A49 2.05876 0.00006 -0.00347 -0.00205 -0.00541 2.05336 A50 1.78589 0.00002 -0.00443 -0.00791 -0.01226 1.77362 A51 2.04802 -0.00004 -0.00441 -0.01121 -0.01561 2.03241 A52 2.61760 -0.00006 -0.00389 -0.01160 -0.01548 2.60212 A53 1.48667 0.00005 0.00023 0.00459 0.00486 1.49154 A54 2.19532 0.00006 0.00222 0.00463 0.00682 2.20214 A55 0.94270 -0.00001 0.00034 -0.00058 -0.00017 0.94254 A56 0.94142 0.00001 0.00036 -0.00038 0.00008 0.94149 A57 2.32831 -0.00001 -0.00121 -0.00190 -0.00314 2.32517 A58 1.86277 0.00005 0.00011 0.00453 0.00476 1.86753 A59 1.38661 0.00001 -0.00115 -0.00039 -0.00133 1.38528 A60 1.49649 -0.00005 -0.00345 -0.00868 -0.01199 1.48450 A61 2.05523 -0.00007 -0.00340 -0.01039 -0.01373 2.04150 A62 1.95708 0.00007 0.00186 0.00848 0.01033 1.96741 A63 2.37693 0.00003 -0.00213 -0.00484 -0.00706 2.36988 A64 0.94176 0.00001 0.00050 -0.00049 0.00010 0.94186 A65 2.33891 -0.00007 0.00120 -0.00063 0.00053 2.33944 A66 2.17748 0.00002 0.00331 0.00912 0.01246 2.18994 A67 1.60979 0.00001 0.00332 0.00893 0.01235 1.62213 A68 1.40231 -0.00005 0.00126 0.00188 0.00330 1.40561 A69 1.81355 -0.00010 -0.00022 -0.00390 -0.00400 1.80955 A70 2.42801 0.00007 0.00035 0.00287 0.00312 2.43112 A71 1.85071 0.00001 -0.00373 -0.00754 -0.01126 1.83944 A72 2.65307 -0.00008 0.00296 0.00114 0.00403 2.65711 A73 2.74572 0.00002 0.00342 0.00865 0.01205 2.75776 A74 2.17812 0.00001 0.00366 0.00882 0.01243 2.19055 A75 1.88667 -0.00004 0.00396 0.00715 0.01111 1.89779 A76 2.10121 -0.00008 0.00313 0.00319 0.00635 2.10757 A77 2.12215 0.00002 -0.00255 -0.00565 -0.00819 2.11396 A78 1.44108 0.00005 -0.00171 -0.00266 -0.00437 1.43672 A79 2.60592 0.00007 -0.00432 -0.00449 -0.00878 2.59714 A80 2.31499 0.00002 -0.00226 -0.00390 -0.00624 2.30875 A81 2.33943 -0.00004 0.00084 -0.00054 0.00016 2.33959 A82 2.66655 -0.00008 0.00355 0.00328 0.00674 2.67329 A83 1.57891 0.00003 -0.00217 -0.00316 -0.00531 1.57360 A84 1.63074 0.00005 0.00158 0.00398 0.00554 1.63628 A85 0.94374 -0.00002 0.00020 -0.00043 -0.00023 0.94351 A86 0.94554 -0.00001 0.00050 -0.00049 0.00001 0.94555 A87 1.44680 0.00004 -0.00073 0.00232 0.00160 1.44840 A88 1.43440 -0.00009 0.00146 -0.00010 0.00135 1.43575 A89 0.94402 0.00001 0.00017 -0.00039 -0.00023 0.94379 A90 0.94178 0.00000 0.00043 -0.00059 -0.00018 0.94160 A91 1.30031 0.00002 -0.00249 -0.00212 -0.00459 1.29572 A92 1.98795 -0.00011 0.00140 -0.00176 -0.00043 1.98752 A93 0.94565 -0.00001 0.00043 -0.00016 0.00028 0.94593 A94 1.76289 0.00002 -0.00341 -0.00498 -0.00840 1.75449 A95 2.27871 -0.00007 0.00237 0.00366 0.00596 2.28467 A96 2.24425 0.00003 -0.00228 -0.00241 -0.00474 2.23951 A97 1.83040 -0.00003 0.00270 0.00658 0.00925 1.83965 A98 2.01168 0.00005 -0.00006 0.00255 0.00246 2.01414 A99 1.33897 -0.00005 0.00206 0.00475 0.00679 1.34577 A100 1.64575 -0.00005 0.00194 -0.00090 0.00105 1.64680 A101 3.26973 0.00000 -0.00085 -0.00228 -0.00306 3.26666 A102 3.05450 0.00012 -0.00434 -0.00088 -0.00524 3.04926 D1 -0.00192 0.00000 -0.00042 -0.00014 -0.00055 -0.00247 D2 -3.12476 0.00002 0.00019 0.00136 0.00157 -3.12318 D3 3.10383 -0.00001 -0.00013 -0.00001 -0.00015 3.10368 D4 -0.01900 0.00001 0.00048 0.00149 0.00197 -0.01703 D5 -0.00366 -0.00003 0.00027 -0.00007 0.00020 -0.00346 D6 3.11193 0.00002 -0.00028 0.00055 0.00025 3.11218 D7 -3.10966 -0.00002 -0.00000 -0.00021 -0.00020 -3.10986 D8 0.00593 0.00004 -0.00056 0.00040 -0.00015 0.00578 D9 -2.79411 0.00001 0.00028 -0.00060 -0.00029 -2.79440 D10 2.78104 0.00002 0.00019 -0.00052 -0.00030 2.78074 D11 -0.74271 -0.00009 0.00315 -0.00297 0.00027 -0.74243 D12 -0.79795 0.00002 0.00650 0.01188 0.01838 -0.77957 D13 -1.33239 0.00002 0.00796 0.01652 0.02452 -1.30787 D14 -1.87594 -0.00000 0.00876 0.01660 0.02530 -1.85064 D15 -1.94325 -0.00009 0.01055 0.01413 0.02449 -1.91876 D16 0.41705 0.00005 0.00473 0.01274 0.01745 0.43450 D17 2.01971 0.00003 0.00717 0.01464 0.02189 2.04159 D18 0.00677 0.00003 0.00040 0.00029 0.00068 0.00745 D19 -3.12938 0.00002 -0.00031 0.00141 0.00111 -3.12827 D20 3.12966 0.00001 -0.00021 -0.00121 -0.00144 3.12822 D21 -0.00649 0.00000 -0.00092 -0.00009 -0.00100 -0.00750 D22 -2.78638 0.00001 0.00002 -0.00016 -0.00010 -2.78648 D23 2.79209 0.00002 -0.00014 0.00002 -0.00012 2.79197 D24 -0.26241 -0.00010 0.00420 0.00091 0.00511 -0.25730 D25 0.11976 -0.00003 0.00658 0.01088 0.01737 0.13713 D26 -0.19445 0.00001 0.00870 0.01883 0.02752 -0.16693 D27 -0.76104 0.00000 0.00798 0.01679 0.02485 -0.73619 D28 -0.88527 -0.00005 0.00610 0.00982 0.01599 -0.86928 D29 1.51063 0.00003 0.00429 0.01213 0.01644 1.52707 D30 -2.63048 0.00009 0.00820 0.01760 0.02570 -2.60478 D31 -0.00904 -0.00005 -0.00023 -0.00033 -0.00056 -0.00960 D32 -3.10447 -0.00001 -0.00057 0.00038 -0.00018 -3.10464 D33 3.12710 -0.00004 0.00048 -0.00145 -0.00099 3.12611 D34 0.03167 -0.00000 0.00014 -0.00075 -0.00061 0.03106 D35 2.78630 0.00000 -0.00016 -0.00007 -0.00023 2.78607 D36 -2.79046 0.00001 -0.00004 0.00006 0.00006 -2.79040 D37 0.29973 -0.00008 0.00390 0.00297 0.00687 0.30661 D38 1.01191 -0.00007 0.00626 0.00844 0.01459 1.02650 D39 0.97783 -0.00000 0.00785 0.01624 0.02402 1.00185 D40 0.44257 0.00002 0.00862 0.01902 0.02761 0.47017 D41 0.04267 -0.00001 0.00645 0.01339 0.01988 0.06255 D42 2.89231 0.00008 0.00668 0.02069 0.02743 2.91974 D43 -1.35213 0.00007 0.00506 0.01084 0.01591 -1.33621 D44 0.00787 0.00005 -0.00002 0.00024 0.00022 0.00809 D45 -3.10779 -0.00000 0.00053 -0.00039 0.00015 -3.10764 D46 3.10369 0.00001 0.00032 -0.00046 -0.00015 3.10354 D47 -0.01197 -0.00004 0.00088 -0.00109 -0.00021 -0.01219 D48 -2.77967 -0.00000 0.00023 -0.00010 0.00011 -2.77957 D49 2.79519 -0.00002 0.00022 -0.00010 0.00010 2.79528 D50 0.76540 0.00002 0.00187 0.00484 0.00664 0.77204 D51 2.17725 -0.00015 0.01384 0.01889 0.03296 2.21021 D52 2.11954 -0.00002 0.00969 0.01989 0.02964 2.14919 D53 1.56479 0.00002 0.00827 0.01853 0.02676 1.59155 D54 0.98065 0.00003 0.00641 0.01565 0.02200 1.00266 D55 -1.81702 0.00006 0.00463 0.01481 0.01935 -1.79767 D56 -0.23779 0.00003 0.00618 0.01281 0.01898 -0.21881 D57 -2.78676 -0.00002 0.00000 -0.00071 -0.00071 -2.78747 D58 2.78261 -0.00003 -0.00004 -0.00038 -0.00039 2.78221 D59 -1.77361 0.00000 0.00943 0.01932 0.02859 -1.74501 D60 -2.57889 -0.00002 0.01140 0.02389 0.03518 -2.54372 D61 2.90815 -0.00001 0.01200 0.02570 0.03769 2.94584 D62 2.08248 0.00005 0.01129 0.02869 0.04020 2.12268 D63 -0.73780 0.00004 0.00404 0.01294 0.01699 -0.72081 D64 0.90857 -0.00000 0.00587 0.01190 0.01777 0.92634 D65 0.00810 -0.00000 -0.00005 0.00074 0.00069 0.00879 D66 3.12728 -0.00002 0.00111 0.00008 0.00119 3.12846 D67 -3.08037 -0.00002 -0.00021 0.00109 0.00088 -3.07949 D68 0.03881 -0.00003 0.00094 0.00044 0.00138 0.04018 D69 -0.00721 -0.00000 0.00009 -0.00020 -0.00010 -0.00731 D70 -3.12163 -0.00001 -0.00002 0.00112 0.00110 -3.12053 D71 3.08127 0.00000 0.00027 -0.00056 -0.00030 3.08097 D72 -0.03315 -0.00000 0.00015 0.00075 0.00090 -0.03224 D73 2.05035 0.00010 0.00584 0.02412 0.02988 2.08024 D74 2.86834 0.00009 0.00550 0.02140 0.02690 2.89524 D75 -2.61208 0.00008 0.00573 0.01970 0.02543 -2.58665 D76 -1.78788 -0.00002 0.00706 0.01753 0.02462 -1.76327 D77 2.78581 -0.00005 0.00006 -0.00040 -0.00033 2.78547 D78 -2.78603 -0.00005 -0.00000 -0.00003 -0.00003 -2.78606 D79 0.88092 -0.00005 0.00396 0.00776 0.01173 0.89264 D80 -0.78329 -0.00000 0.00207 0.00901 0.01108 -0.77222 D81 -0.00588 0.00001 -0.00002 -0.00099 -0.00101 -0.00690 D82 3.13475 -0.00002 0.00021 0.00027 0.00048 3.13523 D83 -3.12502 0.00002 -0.00117 -0.00032 -0.00149 -3.12651 D84 0.01562 -0.00000 -0.00094 0.00094 0.00000 0.01562 D85 0.95579 0.00002 0.00347 0.01386 0.01738 0.97317 D86 1.53513 0.00004 0.00466 0.01643 0.02110 1.55623 D87 2.07144 0.00008 0.00311 0.01441 0.01756 2.08901 D88 2.04665 0.00015 -0.00596 0.00197 -0.00427 2.04238 D89 0.73673 0.00000 -0.00168 0.00250 0.00101 0.73774 D90 2.78718 -0.00006 -0.00001 0.00056 0.00054 2.78772 D91 -2.78454 -0.00008 0.00038 0.00056 0.00095 -2.78359 D92 -0.36657 -0.00003 0.00326 0.00877 0.01205 -0.35452 D93 -1.89947 -0.00002 0.00260 0.01024 0.01281 -1.88666 D94 0.00142 -0.00001 0.00007 0.00087 0.00095 0.00236 D95 3.13488 -0.00001 -0.00033 -0.00085 -0.00118 3.13370 D96 -3.13922 0.00001 -0.00016 -0.00039 -0.00055 -3.13977 D97 -0.00576 0.00001 -0.00056 -0.00212 -0.00268 -0.00843 D98 0.00990 0.00003 0.00097 0.00880 0.00988 0.01978 D99 0.41707 0.00004 0.00444 0.01580 0.02026 0.43732 D100 0.94709 0.00006 0.00276 0.01127 0.01393 0.96101 D101 0.95778 0.00004 -0.00239 0.00062 -0.00192 0.95587 D102 0.24654 0.00004 -0.00495 -0.00425 -0.00906 0.23748 D103 -2.78549 -0.00006 0.00033 -0.00040 -0.00009 -2.78558 D104 2.78973 -0.00007 -0.00004 -0.00014 -0.00017 2.78957 D105 -1.51576 -0.00003 0.00225 0.00653 0.00876 -1.50700 D106 2.92647 0.00005 0.00172 0.01087 0.01266 2.93913 D107 0.00358 0.00001 -0.00010 -0.00042 -0.00052 0.00306 D108 3.11794 0.00001 0.00002 -0.00177 -0.00175 3.11619 D109 -3.12987 0.00001 0.00030 0.00131 0.00161 -3.12826 D110 -0.01551 0.00001 0.00043 -0.00004 0.00039 -0.01513 D111 -0.93703 0.00005 -0.00172 0.00433 0.00276 -0.93427 D112 -0.79514 0.00005 0.00292 0.01353 0.01656 -0.77858 D113 -0.22567 0.00006 0.00398 0.01504 0.01895 -0.20672 D114 0.07564 0.00003 0.00012 0.00596 0.00599 0.08163 D115 -0.32855 0.00005 -0.00589 -0.00623 -0.01211 -0.34066 D116 2.78931 -0.00004 -0.00001 0.00071 0.00069 2.79000 D117 -2.78871 -0.00005 -0.00001 0.00030 0.00025 -2.78846 D118 -2.80369 -0.00001 0.00404 0.01045 0.01445 -2.78924 D119 1.59241 0.00006 0.00009 0.00692 0.00702 1.59943 D120 -2.02648 0.00011 -0.00295 0.00407 0.00135 -2.02514 D121 -1.90667 0.00005 0.00314 0.01234 0.01550 -1.89117 D122 -1.34819 0.00004 0.00453 0.01338 0.01791 -1.33028 D123 -0.81515 -0.00000 0.00311 0.00854 0.01162 -0.80354 D124 -0.78163 -0.00004 -0.00384 -0.00942 -0.01350 -0.79513 D125 2.78637 -0.00006 0.00032 -0.00088 -0.00056 2.78581 D126 -2.78942 -0.00005 -0.00004 -0.00096 -0.00098 -2.79041 D127 2.00326 -0.00004 0.00427 0.00776 0.01205 2.01531 D128 0.45878 0.00005 0.00108 0.00714 0.00820 0.46698 D129 1.23240 -0.00025 -0.00157 -0.00318 -0.00475 1.22765 D130 1.14146 0.00005 0.00414 0.00549 0.00960 1.15106 D131 1.46729 0.00004 0.00212 -0.00040 0.00165 1.46894 D132 1.05533 -0.00001 -0.00144 -0.01128 -0.01279 1.04254 D133 0.41384 0.00001 0.00111 -0.00308 -0.00192 0.41192 D134 0.58086 0.00004 0.00342 0.00439 0.00780 0.58867 D135 -2.47415 0.00007 0.00085 0.00042 0.00126 -2.47288 D136 -3.03385 0.00009 0.00098 0.00215 0.00319 -3.03066 D137 2.91546 0.00007 -0.00018 -0.00151 -0.00165 2.91381 D138 -3.02125 0.00005 -0.00242 -0.00638 -0.00874 -3.03000 D139 -2.40033 0.00006 -0.00120 -0.00410 -0.00531 -2.40564 D140 -1.05065 -0.00001 0.00199 0.00065 0.00264 -1.04802 D141 -1.36904 0.00015 -0.00118 0.00364 0.00246 -1.36658 D142 1.41000 -0.00005 0.00268 0.00276 0.00544 1.41543 D143 -1.28322 0.00016 0.00004 -0.00646 -0.00641 -1.28964 D144 -0.45756 -0.00004 -0.00327 -0.00296 -0.00630 -0.46386 D145 -1.18118 -0.00010 -0.00538 -0.00657 -0.01185 -1.19303 D146 -1.45222 -0.00007 -0.00105 0.00338 0.00236 -1.44986 D147 -1.05414 -0.00003 0.00133 0.00785 0.00917 -1.04497 D148 -0.51998 -0.00004 0.00046 0.00516 0.00561 -0.51437 D149 2.49835 0.00003 -0.00237 0.00471 0.00236 2.50071 D150 2.37145 -0.00000 -0.00341 -0.00041 -0.00378 2.36767 D151 2.95608 -0.00005 -0.00345 -0.00407 -0.00760 2.94848 D152 -2.91864 -0.00001 -0.00221 0.00145 -0.00079 -2.91942 D153 3.06990 0.00005 -0.00202 0.00493 0.00288 3.07278 D154 1.06348 -0.00001 -0.00148 0.00223 0.00076 1.06424 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.078255 0.001800 NO RMS Displacement 0.014773 0.001200 NO Predicted change in Energy=-1.008559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758134 2.007043 -1.584830 2 6 0 -2.055448 2.044699 -1.010826 3 6 0 -1.913053 2.320679 0.380901 4 6 0 -0.527122 2.461976 0.657059 5 6 0 0.186727 2.262279 -0.552634 6 6 0 -1.670329 -2.329868 0.506880 7 6 0 -2.175369 -2.021282 -0.784070 8 6 0 -3.127806 -0.975968 -0.648257 9 6 0 -3.218918 -0.643210 0.732426 10 6 0 -2.319805 -1.482092 1.445570 11 1 0 -0.519555 1.786160 -2.625123 12 1 0 -2.994704 1.872285 -1.534928 13 1 0 -2.724410 2.402279 1.103599 14 1 0 -0.080134 2.644682 1.633886 15 1 0 1.268045 2.276201 -0.663379 16 1 0 -0.884605 -3.050665 0.731757 17 1 0 -1.867586 -2.491003 -1.718519 18 1 0 -3.688637 -0.512683 -1.458692 19 1 0 -3.857743 0.126156 1.164134 20 1 0 -2.137022 -1.461087 2.520479 21 16 0 0.696374 -1.185941 -1.692959 22 16 0 2.483536 -0.176404 -1.623439 23 16 0 3.321101 -0.594465 0.200637 24 16 0 2.391725 0.559377 1.620073 25 16 0 0.636365 -0.398389 2.087212 26 21 0 -0.907980 0.036347 0.004459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419127 0.000000 3 C 2.301369 1.425954 0.000000 4 C 2.299216 2.300379 1.420223 0.000000 5 C 1.422440 2.298832 2.298689 1.418737 0.000000 6 C 4.900627 4.646352 4.658581 4.928616 5.065475 7 C 4.344787 4.074065 4.503176 4.989307 4.897137 8 C 3.923119 3.225808 3.660966 4.504095 4.634815 9 C 4.295226 3.408438 3.257836 4.110186 4.657431 10 C 4.878135 4.306045 3.969891 4.403537 4.929080 11 H 1.089917 2.243159 3.356147 3.351045 2.240699 12 H 2.241181 1.089317 2.245312 3.352835 3.352387 13 H 3.354116 2.246368 1.089610 2.242997 3.352226 14 H 3.350582 3.355048 2.243779 1.089665 2.235691 15 H 2.242079 3.349614 3.348415 2.236223 1.087064 16 H 5.564438 5.510917 5.480159 5.524725 5.569989 17 H 4.634778 4.594422 5.249944 5.654398 5.307841 18 H 3.866882 3.067261 3.816378 4.829097 4.851783 19 H 4.549957 3.414605 3.034997 4.099539 4.885493 20 H 5.548226 4.976677 4.350829 4.631905 5.357918 21 S 3.510332 4.298240 4.838015 4.508528 3.667465 22 S 3.908625 5.090281 5.439007 4.607144 3.516977 23 S 5.157121 6.110656 5.993908 4.935481 4.307285 24 S 4.721097 5.376352 4.813403 3.614823 3.533065 25 S 4.605933 4.776231 4.099313 3.403047 3.774933 26 Sc 2.536126 2.526057 2.523896 2.540594 2.542343 6 7 8 9 10 6 C 0.000000 7 C 1.420155 0.000000 8 C 2.300354 1.420656 0.000000 9 C 2.300829 2.299530 1.423136 0.000000 10 C 1.421859 2.298452 2.300683 1.421515 0.000000 11 H 5.298623 4.541785 4.282560 4.945860 5.522038 12 H 4.856031 4.049069 2.986042 3.393947 4.537698 13 H 4.884709 4.840727 3.826785 3.107622 3.920330 14 H 5.342754 5.657539 5.254103 4.634095 4.699134 15 H 5.587434 5.508178 5.468120 5.532094 5.607593 16 H 1.089716 2.241301 3.352724 3.353336 2.242710 17 H 2.239927 1.090212 2.242531 3.353739 3.351695 18 H 3.352492 2.240752 1.089022 2.244698 3.353833 19 H 3.353925 3.352219 2.243267 1.089216 2.242972 20 H 2.242134 3.351915 3.355277 2.244228 1.090541 21 S 3.427703 3.125825 3.969867 4.637517 4.362958 22 S 5.141037 5.080700 5.751299 6.187567 5.847711 23 S 5.293372 5.763388 6.515718 6.561786 5.844447 24 S 5.107566 5.770447 6.161805 5.806329 5.137759 25 S 3.398367 4.334038 4.688856 4.093726 3.213262 26 Sc 2.536253 2.542025 2.525559 2.516380 2.525016 11 12 13 14 15 11 H 0.000000 12 H 2.705975 0.000000 13 H 4.375425 2.704769 0.000000 14 H 4.366841 4.374094 2.707796 0.000000 15 H 2.698905 4.369642 4.367814 2.689013 0.000000 16 H 5.898879 5.815996 5.766953 5.822198 5.912343 17 H 4.575285 4.510253 5.713379 6.388182 5.802735 18 H 4.085134 2.485040 3.999009 5.705636 5.742742 19 H 5.315785 3.328474 2.543392 4.564424 5.851170 20 H 6.295874 5.319146 4.156702 4.676985 5.974844 21 S 3.343770 4.796017 5.691908 5.132693 3.656948 22 S 3.724726 5.849450 6.419426 5.014089 2.900759 23 S 5.329440 6.999031 6.807644 4.910670 3.633495 24 S 5.291714 6.378980 5.462405 3.234003 3.069902 25 S 5.321138 5.608968 4.483976 3.158981 3.888214 26 Sc 3.182360 3.177231 3.178861 3.184929 3.193437 16 17 18 19 20 16 H 0.000000 17 H 2.698763 0.000000 18 H 4.370585 2.701386 0.000000 19 H 4.372492 4.372634 2.704797 0.000000 20 H 2.700895 4.370632 4.375018 2.705530 0.000000 21 S 3.443245 2.877105 4.442576 5.533946 5.084968 22 S 5.015246 4.929368 6.183522 6.933536 6.338141 23 S 4.899282 5.848289 7.203922 7.278971 5.993648 24 S 4.955386 6.212306 6.899197 6.281036 5.040096 25 S 3.344424 5.013221 5.593938 4.617815 3.001453 26 Sc 3.171616 3.205775 3.189717 3.170806 3.175407 21 22 23 24 25 21 S 0.000000 22 S 2.053764 0.000000 23 S 3.290098 2.050255 0.000000 24 S 4.110539 3.327187 2.051802 0.000000 25 S 3.861804 4.150934 3.287160 2.053492 0.000000 26 Sc 2.636128 3.767983 4.280367 3.711041 2.629041 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834659 2.038280 -1.576510 2 6 0 -2.123730 2.075108 -0.984178 3 6 0 -1.961072 2.338486 0.407771 4 6 0 -0.570969 2.472907 0.665802 5 6 0 0.125314 2.281465 -0.555409 6 6 0 -1.732157 -2.313741 0.490022 7 6 0 -2.254069 -1.992288 -0.791039 8 6 0 -3.201028 -0.945137 -0.632906 9 6 0 -3.271816 -0.624136 0.751746 10 6 0 -2.365678 -1.472093 1.444989 11 1 0 -0.611311 1.825707 -2.621904 12 1 0 -3.070756 1.910294 -1.496613 13 1 0 -2.762021 2.416394 1.142387 14 1 0 -0.109830 2.645651 1.637852 15 1 0 1.205028 2.292870 -0.681089 16 1 0 -0.945793 -3.038996 0.697668 17 1 0 -1.960883 -2.454834 -1.733725 18 1 0 -3.771525 -0.473001 -1.431398 19 1 0 -3.902000 0.143491 1.198972 20 1 0 -2.167894 -1.461048 2.517388 21 16 0 0.607530 -1.158306 -1.732585 22 16 0 2.398848 -0.155172 -1.679227 23 16 0 3.260301 -0.591813 0.129305 24 16 0 2.354617 0.552597 1.571508 25 16 0 0.602734 -0.403548 2.054743 26 21 0 -0.968969 0.054298 -0.002437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4609255 0.2688756 0.2629443 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2148.4791905162 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30661 LenP2D= 69173. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 2.04D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.018330 -0.000237 0.000294 Ang= 2.10 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16511148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1404 199. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 334. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1269 825. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69146420 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30661 LenP2D= 69173. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176517 0.000177328 -0.000015311 2 6 -0.000038953 0.000053878 0.000059235 3 6 0.000002999 0.000076347 0.000052081 4 6 -0.000107981 0.000205280 0.000202758 5 6 -0.000001463 0.000073901 0.000241428 6 6 0.000033863 -0.000048655 0.000283322 7 6 0.000005875 -0.000368946 0.000226274 8 6 -0.000056382 -0.000070003 0.000215242 9 6 -0.000146769 0.000162800 -0.000001100 10 6 -0.000148996 0.000347168 0.000143688 11 1 -0.000065599 0.000055690 0.000026117 12 1 0.000013370 0.000004965 0.000074125 13 1 0.000040988 -0.000078502 0.000036832 14 1 -0.000076877 -0.000027417 0.000006766 15 1 -0.000044912 0.000092647 0.000021359 16 1 -0.000086830 -0.000019163 -0.000032279 17 1 -0.000011420 0.000112991 -0.000050026 18 1 0.000078865 0.000068778 0.000021552 19 1 0.000060228 -0.000013524 -0.000049815 20 1 -0.000073566 -0.000009305 -0.000021155 21 16 0.000067982 0.000260710 0.000078017 22 16 0.000343705 -0.000148268 -0.000573478 23 16 -0.000082271 0.000021112 -0.000074924 24 16 0.000350132 -0.000048646 0.000466443 25 16 -0.000477764 -0.000414039 -0.000008064 26 21 0.000598294 -0.000467128 -0.001329086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329086 RMS 0.000240435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655999 RMS 0.000107418 Search for a local minimum. Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 9.33D-05 DEPred=-1.01D-05 R=-9.25D+00 Trust test=-9.25D+00 RLast= 1.74D-01 DXMaxT set to 6.76D-02 ITU= -1 1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00050 0.00434 0.00764 0.01562 0.01876 Eigenvalues --- 0.02375 0.02438 0.02444 0.02474 0.02504 Eigenvalues --- 0.02573 0.02607 0.02646 0.02714 0.02719 Eigenvalues --- 0.02770 0.02829 0.03095 0.03186 0.03282 Eigenvalues --- 0.03343 0.03354 0.03413 0.03432 0.03483 Eigenvalues --- 0.03644 0.04088 0.04644 0.05003 0.05164 Eigenvalues --- 0.05206 0.06072 0.06558 0.07055 0.07503 Eigenvalues --- 0.07643 0.07738 0.08064 0.08320 0.09462 Eigenvalues --- 0.10012 0.14757 0.15835 0.17726 0.18175 Eigenvalues --- 0.18278 0.20342 0.26252 0.26905 0.28752 Eigenvalues --- 0.29047 0.29450 0.29572 0.30662 0.30773 Eigenvalues --- 0.31756 0.31931 0.32819 0.34511 0.34916 Eigenvalues --- 0.34934 0.34956 0.34982 0.35027 0.35062 Eigenvalues --- 0.35106 0.35150 0.35152 0.35169 0.35188 Eigenvalues --- 0.36505 0.41596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.59183963D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=T RFO-DIIS coefs: 1.21193 -1.29987 1.01478 -1.06381 0.51970 RFO-DIIS coefs: 0.44015 0.17710 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01283839 RMS(Int)= 0.00020989 Iteration 2 RMS(Cart)= 0.00008868 RMS(Int)= 0.00019671 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68176 -0.00006 0.00013 -0.00031 -0.00057 2.68119 R2 2.68802 0.00013 -0.00000 -0.00011 -0.00090 2.68712 R3 2.05964 -0.00003 -0.00005 -0.00002 -0.00007 2.05958 R4 4.79258 0.00010 0.00265 -0.00006 0.00295 4.79553 R5 2.69466 -0.00002 0.00010 -0.00050 -0.00068 2.69398 R6 2.05851 -0.00003 -0.00008 0.00002 -0.00007 2.05844 R7 4.77356 -0.00000 0.00172 -0.00028 0.00159 4.77514 R8 2.68383 -0.00005 -0.00016 -0.00019 -0.00067 2.68317 R9 2.05906 -0.00002 -0.00017 -0.00001 -0.00018 2.05889 R10 4.76947 0.00002 0.00198 0.00070 0.00283 4.77231 R11 2.68102 -0.00003 0.00092 -0.00042 -0.00036 2.68066 R12 2.05917 -0.00006 0.00004 -0.00008 -0.00004 2.05913 R13 4.80103 0.00017 0.00227 0.00036 0.00298 4.80401 R14 2.05425 -0.00005 0.00006 0.00008 0.00014 2.05439 R15 4.80433 0.00016 0.00306 0.00016 0.00370 4.80803 R16 2.68370 0.00004 0.00011 0.00007 0.00048 2.68419 R17 2.68692 0.00012 -0.00033 0.00002 -0.00004 2.68689 R18 2.05926 -0.00004 -0.00005 -0.00001 -0.00006 2.05921 R19 4.79282 0.00010 0.00250 0.00072 0.00305 4.79587 R20 2.68465 0.00011 0.00044 0.00011 0.00044 2.68509 R21 2.06020 -0.00002 0.00007 -0.00003 0.00004 2.06024 R22 4.80373 0.00005 -0.00164 0.00083 -0.00089 4.80285 R23 2.68934 -0.00007 -0.00044 -0.00008 -0.00053 2.68880 R24 2.05795 -0.00005 -0.00009 -0.00003 -0.00013 2.05783 R25 4.77261 -0.00007 0.00062 -0.00077 -0.00011 4.77250 R26 2.68627 -0.00002 -0.00004 -0.00027 -0.00050 2.68577 R27 2.05832 -0.00006 -0.00021 -0.00002 -0.00023 2.05809 R28 4.75527 -0.00000 0.00417 -0.00063 0.00364 4.75891 R29 2.06082 -0.00001 -0.00007 0.00000 -0.00007 2.06075 R30 4.77159 0.00003 0.00563 -0.00045 0.00514 4.77673 R31 3.88105 0.00019 0.00054 -0.00005 0.00049 3.88154 R32 4.98156 0.00016 -0.00342 -0.00113 -0.00454 4.97702 R33 3.87442 0.00031 0.00120 -0.00030 0.00089 3.87531 R34 3.87734 0.00034 0.00064 0.00003 0.00065 3.87800 R35 3.88054 0.00027 0.00063 0.00060 0.00123 3.88176 R36 4.96817 0.00001 -0.00077 -0.00170 -0.00246 4.96571 A1 1.88490 -0.00003 0.00013 0.00003 0.00017 1.88507 A2 2.20377 -0.00004 -0.00014 -0.00015 -0.00028 2.20349 A3 2.19392 0.00007 -0.00000 0.00014 0.00012 2.19404 A4 2.04158 0.00000 -0.00035 0.00040 -0.00003 2.04155 A5 1.88453 0.00001 -0.00014 -0.00013 -0.00033 1.88420 A6 2.20114 -0.00000 0.00011 0.00017 0.00032 2.20146 A7 2.19730 -0.00001 0.00006 -0.00003 0.00005 2.19735 A8 2.04791 -0.00005 0.00056 -0.00023 0.00017 2.04808 A9 1.88229 0.00003 0.00036 0.00024 0.00044 1.88273 A10 2.19874 -0.00001 0.00013 -0.00007 0.00002 2.19876 A11 2.20214 -0.00002 -0.00049 -0.00017 -0.00047 2.20167 A12 2.05244 -0.00005 -0.00048 -0.00025 -0.00089 2.05155 A13 1.88726 0.00000 -0.00029 -0.00016 -0.00041 1.88685 A14 2.20346 0.00000 -0.00008 0.00014 0.00002 2.20348 A15 2.19144 -0.00000 0.00036 0.00006 0.00042 2.19187 A16 2.03963 0.00002 -0.00066 0.00046 -0.00029 2.03935 A17 1.88574 -0.00001 -0.00005 0.00003 0.00014 1.88588 A18 2.20076 -0.00000 -0.00030 0.00015 -0.00020 2.20056 A19 2.19637 0.00002 0.00034 -0.00015 0.00007 2.19644 A20 2.05088 0.00005 -0.00027 0.00097 0.00065 2.05153 A21 1.88402 -0.00004 -0.00017 -0.00011 -0.00039 1.88362 A22 2.19905 -0.00005 0.00000 0.00018 0.00021 2.19926 A23 2.19877 0.00008 0.00015 -0.00003 0.00019 2.19896 A24 2.02780 0.00004 -0.00028 0.00083 0.00052 2.02831 A25 1.88746 -0.00005 -0.00009 -0.00014 -0.00030 1.88716 A26 2.19583 0.00008 0.00048 0.00011 0.00059 2.19642 A27 2.19966 -0.00002 -0.00043 0.00003 -0.00032 2.19934 A28 2.06448 -0.00001 -0.00337 0.00049 -0.00288 2.06160 A29 1.88358 0.00007 0.00004 0.00017 0.00032 1.88390 A30 2.19831 0.00004 0.00010 -0.00002 -0.00005 2.19826 A31 2.20129 -0.00012 -0.00014 -0.00015 -0.00027 2.20102 A32 2.06514 -0.00006 -0.00170 -0.00038 -0.00205 2.06309 A33 1.88413 -0.00003 -0.00009 -0.00017 -0.00020 1.88393 A34 2.19843 0.00009 0.00031 0.00019 0.00048 2.19891 A35 2.20057 -0.00006 -0.00022 -0.00003 -0.00026 2.20031 A36 2.05164 -0.00002 0.00144 -0.00025 0.00124 2.05288 A37 1.88554 0.00005 0.00031 0.00025 0.00058 1.88612 A38 2.19647 -0.00006 0.00014 -0.00010 0.00001 2.19649 A39 2.20078 0.00001 -0.00045 -0.00013 -0.00055 2.20023 A40 2.04570 0.00001 0.00149 0.00054 0.00203 2.04774 A41 1.85447 0.00049 -0.00046 -0.00034 -0.00074 1.85373 A42 1.86019 -0.00054 -0.00181 -0.00106 -0.00286 1.85733 A43 1.89207 0.00066 0.00205 0.00022 0.00225 1.89432 A44 1.85697 -0.00020 -0.00049 0.00142 0.00093 1.85790 A45 1.81810 0.00032 0.00412 0.00017 0.00434 1.82244 A46 0.94432 -0.00002 -0.00050 -0.00027 -0.00098 0.94334 A47 0.94002 -0.00002 -0.00037 -0.00012 -0.00081 0.93920 A48 2.61965 0.00006 0.00457 0.00031 0.00494 2.62459 A49 2.05336 0.00006 0.00534 0.00036 0.00538 2.05874 A50 1.77362 0.00001 0.01024 -0.00014 0.00991 1.78353 A51 2.03241 -0.00007 0.01226 -0.00054 0.01173 2.04414 A52 2.60212 -0.00009 0.01168 -0.00057 0.01110 2.61322 A53 1.49154 0.00000 -0.00226 -0.00048 -0.00280 1.48873 A54 2.20214 0.00022 -0.00530 0.00121 -0.00403 2.19812 A55 0.94254 -0.00002 -0.00030 -0.00005 -0.00058 0.94196 A56 0.94149 -0.00002 -0.00044 -0.00006 -0.00078 0.94072 A57 2.32517 -0.00000 0.00150 -0.00036 0.00117 2.32633 A58 1.86753 0.00004 -0.00418 -0.00005 -0.00460 1.86293 A59 1.38528 0.00000 0.00100 -0.00029 0.00015 1.38542 A60 1.48450 -0.00006 0.00972 -0.00059 0.00877 1.49328 A61 2.04150 -0.00008 0.01063 -0.00061 0.00982 2.05133 A62 1.96741 0.00001 -0.00721 -0.00064 -0.00784 1.95957 A63 2.36988 0.00021 0.00602 0.00089 0.00714 2.37702 A64 0.94186 -0.00004 -0.00050 -0.00027 -0.00104 0.94082 A65 2.33944 -0.00006 -0.00220 -0.00058 -0.00271 2.33672 A66 2.18994 0.00001 -0.01186 -0.00029 -0.01229 2.17764 A67 1.62213 -0.00002 -0.01153 -0.00032 -0.01214 1.60999 A68 1.40561 -0.00007 -0.00350 -0.00058 -0.00455 1.40106 A69 1.80955 -0.00010 0.00257 -0.00058 0.00166 1.81121 A70 2.43112 -0.00003 -0.00180 -0.00071 -0.00228 2.42884 A71 1.83944 0.00019 0.01013 0.00073 0.01085 1.85029 A72 2.65711 -0.00009 -0.00473 -0.00063 -0.00518 2.65193 A73 2.75776 -0.00001 -0.01212 -0.00037 -0.01237 2.74539 A74 2.19055 -0.00004 -0.01237 -0.00043 -0.01268 2.17788 A75 1.89779 -0.00009 -0.01097 -0.00073 -0.01171 1.88608 A76 2.10757 -0.00010 -0.00633 -0.00068 -0.00713 2.10044 A77 2.11396 -0.00005 0.00785 -0.00019 0.00760 2.12157 A78 1.43672 0.00024 0.00468 0.00106 0.00569 1.44241 A79 2.59714 0.00008 0.00811 0.00047 0.00847 2.60562 A80 2.30875 0.00000 0.00399 -0.00027 0.00397 2.31272 A81 2.33959 -0.00010 -0.00227 -0.00082 -0.00271 2.33688 A82 2.67329 -0.00013 -0.00728 -0.00080 -0.00786 2.66543 A83 1.57360 -0.00002 0.00588 -0.00019 0.00568 1.57929 A84 1.63628 0.00021 -0.00383 0.00124 -0.00258 1.63370 A85 0.94351 0.00001 -0.00026 -0.00002 -0.00025 0.94325 A86 0.94555 0.00002 -0.00066 0.00003 -0.00060 0.94495 A87 1.44840 0.00013 -0.00059 0.00112 0.00047 1.44887 A88 1.43575 -0.00027 -0.00126 -0.00125 -0.00248 1.43326 A89 0.94379 0.00003 -0.00025 0.00005 -0.00018 0.94360 A90 0.94160 0.00001 -0.00052 -0.00007 -0.00050 0.94109 A91 1.29572 0.00011 0.00533 0.00060 0.00587 1.30159 A92 1.98752 -0.00028 -0.00017 -0.00131 -0.00129 1.98623 A93 0.94593 -0.00002 -0.00079 0.00000 -0.00081 0.94512 A94 1.75449 0.00011 0.00863 0.00014 0.00883 1.76332 A95 2.28467 -0.00021 -0.00580 -0.00114 -0.00677 2.27790 A96 2.23951 0.00014 0.00483 0.00064 0.00563 2.24514 A97 1.83965 -0.00010 -0.00842 -0.00087 -0.00922 1.83042 A98 2.01414 0.00015 -0.00201 0.00115 -0.00073 2.01340 A99 1.34577 -0.00016 -0.00586 -0.00107 -0.00687 1.33890 A100 1.64680 -0.00012 -0.00202 0.00070 -0.00136 1.64544 A101 3.26666 -0.00002 0.00107 -0.00042 0.00039 3.26705 A102 3.04926 0.00016 0.00657 0.00106 0.00764 3.05690 D1 -0.00247 0.00001 0.00030 0.00052 0.00079 -0.00168 D2 -3.12318 0.00001 -0.00120 0.00015 -0.00111 -3.12430 D3 3.10368 0.00002 -0.00007 0.00105 0.00101 3.10469 D4 -0.01703 0.00002 -0.00157 0.00068 -0.00090 -0.01793 D5 -0.00346 -0.00002 0.00006 -0.00014 -0.00006 -0.00352 D6 3.11218 0.00003 -0.00046 0.00112 0.00069 3.11288 D7 -3.10986 -0.00003 0.00043 -0.00066 -0.00026 -3.11013 D8 0.00578 0.00003 -0.00010 0.00060 0.00049 0.00627 D9 -2.79440 0.00005 0.00004 0.00008 0.00004 -2.79436 D10 2.78074 0.00007 0.00018 0.00011 0.00019 2.78093 D11 -0.74243 -0.00010 -0.00481 -0.00148 -0.00655 -0.74898 D12 -0.77957 0.00002 -0.01808 -0.00055 -0.01866 -0.79823 D13 -1.30787 0.00001 -0.02266 -0.00029 -0.02302 -1.33089 D14 -1.85064 -0.00001 -0.02349 -0.00052 -0.02382 -1.87445 D15 -1.91876 -0.00011 -0.02373 -0.00110 -0.02422 -1.94298 D16 0.43450 0.00013 -0.01475 -0.00024 -0.01499 0.41951 D17 2.04159 -0.00003 -0.01848 0.00022 -0.01849 2.02311 D18 0.00745 0.00001 -0.00055 -0.00070 -0.00122 0.00623 D19 -3.12827 0.00002 -0.00008 0.00012 -0.00001 -3.12828 D20 3.12822 0.00001 0.00095 -0.00033 0.00068 3.12890 D21 -0.00750 0.00001 0.00141 0.00049 0.00190 -0.00560 D22 -2.78648 0.00003 0.00015 0.00010 0.00011 -2.78637 D23 2.79197 0.00005 0.00011 0.00023 0.00035 2.79232 D24 -0.25730 -0.00011 -0.00646 -0.00083 -0.00728 -0.26458 D25 0.13713 -0.00004 -0.01676 -0.00054 -0.01707 0.12006 D26 -0.16693 -0.00003 -0.02466 -0.00017 -0.02483 -0.19176 D27 -0.73619 -0.00003 -0.02204 -0.00033 -0.02258 -0.75877 D28 -0.86928 -0.00006 -0.01431 -0.00042 -0.01490 -0.88418 D29 1.52707 0.00010 -0.01400 -0.00004 -0.01408 1.51299 D30 -2.60478 0.00013 -0.02171 0.00136 -0.02006 -2.62484 D31 -0.00960 -0.00002 0.00059 0.00061 0.00119 -0.00841 D32 -3.10464 -0.00001 0.00081 -0.00022 0.00054 -3.10410 D33 3.12611 -0.00003 0.00013 -0.00021 -0.00003 3.12608 D34 0.03106 -0.00002 0.00035 -0.00104 -0.00067 0.03039 D35 2.78607 -0.00002 0.00031 0.00003 0.00034 2.78640 D36 -2.79040 0.00001 0.00014 0.00013 0.00012 -2.79027 D37 0.30661 -0.00009 -0.00557 -0.00019 -0.00573 0.30087 D38 1.02650 -0.00008 -0.01362 -0.00048 -0.01379 1.01271 D39 1.00185 -0.00004 -0.02109 -0.00006 -0.02096 0.98089 D40 0.47017 -0.00001 -0.02390 -0.00005 -0.02387 0.44630 D41 0.06255 -0.00002 -0.01650 -0.00005 -0.01664 0.04591 D42 2.91974 0.00011 -0.02236 -0.00058 -0.02306 2.89669 D43 -1.33621 0.00013 -0.01296 0.00108 -0.01193 -1.34814 D44 0.00809 0.00003 -0.00040 -0.00029 -0.00070 0.00739 D45 -3.10764 -0.00002 0.00014 -0.00156 -0.00145 -3.10909 D46 3.10354 0.00001 -0.00064 0.00054 -0.00008 3.10346 D47 -0.01219 -0.00004 -0.00011 -0.00073 -0.00082 -0.01301 D48 -2.77957 -0.00003 -0.00035 -0.00009 -0.00037 -2.77994 D49 2.79528 -0.00001 -0.00022 -0.00008 -0.00023 2.79505 D50 0.77204 0.00004 -0.00234 0.00087 -0.00115 0.77089 D51 2.21021 -0.00019 -0.02947 -0.00139 -0.03164 2.17857 D52 2.14919 -0.00006 -0.02566 -0.00016 -0.02597 2.12322 D53 1.59155 0.00001 -0.02278 0.00012 -0.02255 1.56900 D54 1.00266 0.00004 -0.01770 0.00033 -0.01719 0.98546 D55 -1.79767 0.00002 -0.01552 -0.00083 -0.01613 -1.81380 D56 -0.21881 0.00003 -0.01593 0.00067 -0.01524 -0.23405 D57 -2.78747 0.00002 0.00040 -0.00009 0.00029 -2.78718 D58 2.78221 0.00001 0.00041 -0.00001 0.00033 2.78255 D59 -1.74501 -0.00006 -0.02901 -0.00120 -0.02968 -1.77470 D60 -2.54372 -0.00008 -0.03241 -0.00070 -0.03277 -2.57648 D61 2.94584 -0.00003 -0.03279 -0.00041 -0.03320 2.91263 D62 2.12268 0.00010 -0.03084 0.00064 -0.03087 2.09181 D63 -0.72081 0.00006 -0.01345 -0.00074 -0.01424 -0.73505 D64 0.92634 -0.00007 -0.01521 -0.00004 -0.01526 0.91108 D65 0.00879 -0.00000 -0.00064 0.00022 -0.00042 0.00837 D66 3.12846 -0.00003 -0.00221 0.00023 -0.00197 3.12649 D67 -3.07949 -0.00001 -0.00029 -0.00047 -0.00077 -3.08026 D68 0.04018 -0.00004 -0.00186 -0.00047 -0.00233 0.03786 D69 -0.00731 -0.00000 0.00013 0.00007 0.00019 -0.00712 D70 -3.12053 -0.00001 -0.00035 -0.00089 -0.00124 -3.12178 D71 3.08097 0.00001 -0.00022 0.00077 0.00055 3.08152 D72 -0.03224 -0.00000 -0.00071 -0.00019 -0.00089 -0.03313 D73 2.08024 0.00014 -0.02208 0.00175 -0.02011 2.06013 D74 2.89524 0.00008 -0.02192 0.00100 -0.02093 2.87431 D75 -2.58665 0.00005 -0.02245 0.00043 -0.02205 -2.60870 D76 -1.76327 -0.00006 -0.02474 -0.00050 -0.02543 -1.78869 D77 2.78547 -0.00002 0.00017 0.00020 0.00039 2.78586 D78 -2.78606 -0.00004 -0.00007 0.00028 0.00020 -2.78586 D79 0.89264 -0.00006 -0.01161 0.00091 -0.01072 0.88192 D80 -0.77222 0.00005 -0.00982 0.00018 -0.00960 -0.78182 D81 -0.00690 0.00000 0.00090 -0.00043 0.00048 -0.00641 D82 3.13523 -0.00004 -0.00057 -0.00031 -0.00089 3.13434 D83 -3.12651 0.00003 0.00245 -0.00044 0.00203 -3.12448 D84 0.01562 -0.00000 0.00098 -0.00032 0.00065 0.01627 D85 0.97317 0.00002 -0.01280 0.00076 -0.01218 0.96099 D86 1.55623 0.00001 -0.01685 0.00059 -0.01629 1.53994 D87 2.08901 0.00003 -0.01400 0.00054 -0.01356 2.07545 D88 2.04238 0.00014 0.00512 0.00161 0.00765 2.05003 D89 0.73774 0.00005 0.00398 0.00134 0.00470 0.74245 D90 2.78772 -0.00010 -0.00034 -0.00015 -0.00046 2.78726 D91 -2.78359 -0.00012 -0.00091 -0.00013 -0.00110 -2.78469 D92 -0.35452 -0.00002 -0.01117 0.00113 -0.01015 -0.36466 D93 -1.88666 -0.00002 -0.01135 -0.00034 -0.01165 -1.89830 D94 0.00236 -0.00000 -0.00081 0.00047 -0.00036 0.00200 D95 3.13370 -0.00002 0.00073 0.00021 0.00091 3.13461 D96 -3.13977 0.00003 0.00066 0.00035 0.00101 -3.13875 D97 -0.00843 0.00002 0.00220 0.00009 0.00229 -0.00614 D98 0.01978 0.00003 -0.00670 0.00073 -0.00627 0.01351 D99 0.43732 0.00000 -0.01656 0.00052 -0.01610 0.42123 D100 0.96101 0.00000 -0.01172 0.00040 -0.01102 0.94999 D101 0.95587 0.00003 0.00203 0.00059 0.00303 0.95889 D102 0.23748 0.00009 0.01036 0.00101 0.01097 0.24844 D103 -2.78558 -0.00007 -0.00021 -0.00010 -0.00026 -2.78583 D104 2.78957 -0.00010 0.00022 -0.00009 0.00010 2.78966 D105 -1.50700 0.00000 -0.00824 0.00123 -0.00695 -1.51394 D106 2.93913 0.00016 -0.01091 0.00060 -0.01046 2.92867 D107 0.00306 0.00000 0.00042 -0.00033 0.00011 0.00317 D108 3.11619 0.00001 0.00092 0.00063 0.00156 3.11775 D109 -3.12826 0.00002 -0.00112 -0.00007 -0.00118 -3.12944 D110 -0.01513 0.00003 -0.00062 0.00089 0.00027 -0.01486 D111 -0.93427 0.00005 -0.00087 0.00061 -0.00069 -0.93496 D112 -0.77858 0.00001 -0.01352 0.00022 -0.01362 -0.79219 D113 -0.20672 0.00001 -0.01646 0.00013 -0.01618 -0.22289 D114 0.08163 -0.00001 -0.00564 0.00015 -0.00523 0.07640 D115 -0.34066 0.00005 0.01072 0.00046 0.01122 -0.32944 D116 2.79000 -0.00007 -0.00048 -0.00008 -0.00054 2.78947 D117 -2.78846 -0.00008 -0.00027 -0.00020 -0.00036 -2.78881 D118 -2.78924 0.00001 -0.01385 0.00136 -0.01232 -2.80156 D119 1.59943 0.00020 -0.00577 0.00083 -0.00496 1.59447 D120 -2.02514 0.00016 0.00042 0.00117 0.00088 -2.02425 D121 -1.89117 0.00005 -0.01354 0.00034 -0.01326 -1.90443 D122 -1.33028 0.00002 -0.01642 0.00007 -0.01635 -1.34663 D123 -0.80354 -0.00003 -0.01195 -0.00014 -0.01200 -0.81553 D124 -0.79513 -0.00008 0.00706 -0.00062 0.00716 -0.78797 D125 2.78581 -0.00006 0.00010 0.00001 0.00012 2.78594 D126 -2.79041 -0.00002 0.00066 0.00004 0.00068 -2.78973 D127 2.01531 -0.00005 -0.01201 0.00073 -0.01133 2.00398 D128 0.46698 0.00020 -0.00744 0.00072 -0.00667 0.46031 D129 1.22765 -0.00026 0.00459 0.00150 0.00609 1.23375 D130 1.15106 0.00007 -0.00890 0.00001 -0.00883 1.14223 D131 1.46894 0.00002 -0.00245 0.00012 -0.00217 1.46677 D132 1.04254 -0.00003 0.00952 0.00051 0.01018 1.05271 D133 0.41192 0.00005 0.00071 0.00050 0.00117 0.41309 D134 0.58867 0.00005 -0.00706 0.00007 -0.00692 0.58174 D135 -2.47288 0.00008 -0.00257 0.00009 -0.00247 -2.47535 D136 -3.03066 0.00010 -0.00378 0.00042 -0.00355 -3.03421 D137 2.91381 0.00007 0.00074 -0.00023 0.00037 2.91418 D138 -3.03000 0.00002 0.00757 -0.00090 0.00649 -3.02350 D139 -2.40564 0.00008 0.00372 -0.00028 0.00347 -2.40217 D140 -1.04802 -0.00016 -0.00363 -0.00116 -0.00475 -1.05277 D141 -1.36658 0.00023 -0.00075 -0.00052 -0.00128 -1.36786 D142 1.41543 -0.00015 -0.00590 -0.00108 -0.00699 1.40845 D143 -1.28964 0.00042 0.00464 0.00242 0.00704 -1.28260 D144 -0.46386 -0.00002 0.00503 -0.00141 0.00383 -0.46003 D145 -1.19303 -0.00014 0.01034 -0.00217 0.00787 -1.18516 D146 -1.44986 -0.00009 -0.00150 -0.00139 -0.00297 -1.45283 D147 -1.04497 -0.00006 -0.00752 -0.00117 -0.00867 -1.05363 D148 -0.51437 -0.00009 -0.00486 -0.00139 -0.00623 -0.52061 D149 2.50071 0.00003 0.00022 -0.00053 -0.00035 2.50036 D150 2.36767 -0.00002 0.00559 -0.00042 0.00508 2.37275 D151 2.94848 -0.00013 0.00839 -0.00099 0.00756 2.95604 D152 -2.91942 -0.00003 0.00227 -0.00073 0.00159 -2.91783 D153 3.07278 0.00008 -0.00078 -0.00039 -0.00108 3.07170 D154 1.06424 -0.00010 0.00063 -0.00144 -0.00080 1.06343 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.067483 0.001800 NO RMS Displacement 0.012854 0.001200 NO Predicted change in Energy=-7.026554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740382 2.008955 -1.586489 2 6 0 -2.046154 2.040515 -1.032391 3 6 0 -1.925820 2.317798 0.360790 4 6 0 -0.545222 2.464387 0.658271 5 6 0 0.187370 2.268150 -0.540507 6 6 0 -1.669720 -2.331692 0.504652 7 6 0 -2.186491 -2.016664 -0.780367 8 6 0 -3.135606 -0.969908 -0.630696 9 6 0 -3.212458 -0.642361 0.751808 10 6 0 -2.308436 -1.485984 1.452516 11 1 0 -0.485324 1.789584 -2.623148 12 1 0 -2.976744 1.864943 -1.570638 13 1 0 -2.748125 2.395832 1.071262 14 1 0 -0.114098 2.648856 1.641852 15 1 0 1.270191 2.287569 -0.635321 16 1 0 -0.883832 -3.055369 0.719325 17 1 0 -1.887967 -2.481747 -1.720148 18 1 0 -3.702712 -0.501478 -1.433683 19 1 0 -3.845848 0.125798 1.193253 20 1 0 -2.116380 -1.470183 2.525857 21 16 0 0.695594 -1.185818 -1.696182 22 16 0 2.480858 -0.172162 -1.630278 23 16 0 3.322703 -0.598735 0.190383 24 16 0 2.398901 0.546682 1.620739 25 16 0 0.637695 -0.405421 2.080243 26 21 0 -0.906478 0.035556 0.000317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418823 0.000000 3 C 2.300553 1.425595 0.000000 4 C 2.298794 2.300174 1.419871 0.000000 5 C 1.421965 2.298346 2.297906 1.418544 0.000000 6 C 4.906909 4.649774 4.658759 4.928537 5.069486 7 C 4.352777 4.067421 4.489738 4.984302 4.904322 8 C 3.940084 3.226594 3.640829 4.490647 4.640617 9 C 4.313731 3.426581 3.251288 4.095703 4.658324 10 C 4.889677 4.322008 3.975803 4.398316 4.928966 11 H 1.089881 2.242691 3.355284 3.350621 2.240299 12 H 2.241050 1.089282 2.244980 3.352562 3.351919 13 H 3.353259 2.245968 1.089516 2.242330 3.351303 14 H 3.350208 3.354772 2.243447 1.089646 2.235735 15 H 2.241595 3.349155 3.347781 2.236150 1.087138 16 H 5.566394 5.512489 5.484999 5.530470 5.574451 17 H 4.636941 4.576995 5.231383 5.650140 5.316022 18 H 3.886004 3.060547 3.784943 4.810652 4.858121 19 H 4.573528 3.443622 3.030571 4.080360 4.884919 20 H 5.559601 4.999106 4.367221 4.630039 5.355836 21 S 3.504375 4.285677 4.835109 4.517419 3.677469 22 S 3.890448 5.074174 5.439032 4.620174 3.521763 23 S 5.144510 6.106180 6.006845 4.956054 4.310863 24 S 4.720133 5.387870 4.840200 3.643048 3.539111 25 S 4.601438 4.782691 4.116314 3.414249 3.770822 26 Sc 2.537685 2.526897 2.525396 2.542170 2.544301 6 7 8 9 10 6 C 0.000000 7 C 1.420411 0.000000 8 C 2.300498 1.420887 0.000000 9 C 2.301079 2.299756 1.422853 0.000000 10 C 1.421839 2.298317 2.300069 1.421248 0.000000 11 H 5.307622 4.558217 4.313776 4.974129 5.537520 12 H 4.860750 4.039295 2.990837 3.425769 4.562325 13 H 4.881955 4.818100 3.791439 3.090028 3.925197 14 H 5.340323 5.650578 5.233492 4.606965 4.684855 15 H 5.592870 5.522328 5.479254 5.531976 5.604046 16 H 1.089685 2.241630 3.352938 3.353530 2.242775 17 H 2.240509 1.090232 2.242580 3.353831 3.351736 18 H 3.352593 2.240879 1.088955 2.244230 3.353118 19 H 3.353947 3.352430 2.243169 1.089094 2.242475 20 H 2.242091 3.351817 3.354538 2.243641 1.090503 21 S 3.428033 3.136150 3.982459 4.643369 4.362178 22 S 5.142839 5.090057 5.760229 6.189449 5.845262 23 S 5.293977 5.770970 6.520866 6.559377 5.838657 24 S 5.107286 5.775974 6.164396 5.801398 5.130209 25 S 3.393696 4.330730 4.680346 4.079774 3.200210 26 Sc 2.537865 2.541556 2.525500 2.518305 2.527737 11 12 13 14 15 11 H 0.000000 12 H 2.705667 0.000000 13 H 4.374526 2.704394 0.000000 14 H 4.366507 4.373712 2.706971 0.000000 15 H 2.698384 4.369198 4.367037 2.689294 0.000000 16 H 5.899535 5.816673 5.771918 5.829385 5.917928 17 H 4.585530 4.483470 5.685298 6.385354 5.822129 18 H 4.124971 2.479059 3.947201 5.679936 5.757250 19 H 5.350348 3.379210 2.524466 4.526921 5.847289 20 H 6.308620 5.352062 4.178638 4.664449 5.965116 21 S 3.332695 4.775875 5.687369 5.148087 3.676957 22 S 3.692218 5.825700 6.421462 5.039720 2.916494 23 S 5.302932 6.989559 6.826297 4.946232 3.636666 24 S 5.279596 6.389074 5.496649 3.276392 3.065042 25 S 5.310472 5.616730 4.508751 3.175844 3.876408 26 Sc 3.183796 3.178138 3.179542 3.186195 3.195854 16 17 18 19 20 16 H 0.000000 17 H 2.699696 0.000000 18 H 4.370800 2.701264 0.000000 19 H 4.372411 4.372699 2.704581 0.000000 20 H 2.701028 4.370811 4.374105 2.704449 0.000000 21 S 3.438674 2.890466 4.458961 5.540205 5.080716 22 S 5.015441 4.942559 6.195453 6.934574 6.331897 23 S 4.899976 5.860626 7.211345 7.274532 5.983100 24 S 4.956173 6.221748 6.903464 6.273498 5.027399 25 S 3.345052 5.013290 5.585341 4.601206 2.986171 26 Sc 3.173532 3.203145 3.188054 3.173505 3.179539 21 22 23 24 25 21 S 0.000000 22 S 2.054023 0.000000 23 S 3.287171 2.050724 0.000000 24 S 4.111542 3.330551 2.052148 0.000000 25 S 3.856652 4.149654 3.289105 2.054140 0.000000 26 Sc 2.633724 3.765107 4.280703 3.716523 2.627741 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817254 2.109039 -1.484823 2 6 0 -2.116410 2.112345 -0.914524 3 6 0 -1.979339 2.314568 0.489983 4 6 0 -0.595111 2.443516 0.778633 5 6 0 0.123094 2.310886 -0.437450 6 6 0 -1.729601 -2.336239 0.381963 7 6 0 -2.260795 -1.952350 -0.878208 8 6 0 -3.206291 -0.914058 -0.661627 9 6 0 -3.266430 -0.660856 0.737224 10 6 0 -2.355745 -1.541748 1.381140 11 1 0 -0.574695 1.945160 -2.534656 12 1 0 -3.053523 1.966842 -1.450416 13 1 0 -2.793157 2.355385 1.213226 14 1 0 -0.152215 2.574629 1.765538 15 1 0 1.204766 2.334161 -0.543809 16 1 0 -0.942509 -3.071227 0.548376 17 1 0 -1.974068 -2.366819 -1.844959 18 1 0 -3.781925 -0.402719 -1.431693 19 1 0 -3.893296 0.083284 1.226532 20 1 0 -2.151143 -1.583601 2.451459 21 16 0 0.611830 -1.076867 -1.782084 22 16 0 2.399488 -0.070150 -1.683048 23 16 0 3.261796 -0.594436 0.102175 24 16 0 2.356735 0.473835 1.602500 25 16 0 0.599374 -0.499551 2.031092 26 21 0 -0.968215 0.053760 -0.003983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4606869 0.2686346 0.2628583 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2148.0046998075 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69174. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 2.01D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999741 -0.022746 0.000516 -0.000496 Ang= -2.61 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16412763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2276 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 569 496. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69158273 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69174. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006640 0.000067415 -0.000425173 2 6 -0.000269754 0.000063705 -0.000027637 3 6 -0.000264747 -0.000194001 0.000620316 4 6 -0.000067182 0.000236473 0.000432165 5 6 0.000525845 -0.000120041 0.000119145 6 6 -0.000061257 0.000073626 0.000086396 7 6 0.000119965 -0.000143936 0.000183276 8 6 -0.000084347 -0.000155959 0.000022678 9 6 -0.000125359 0.000163202 -0.000068577 10 6 0.000049877 0.000090359 0.000441224 11 1 -0.000010283 0.000005975 0.000014296 12 1 0.000036586 0.000022880 0.000038790 13 1 0.000030088 -0.000022594 0.000041087 14 1 -0.000001943 -0.000010818 0.000046824 15 1 -0.000041040 0.000027746 -0.000036931 16 1 -0.000067327 -0.000013816 -0.000020306 17 1 -0.000008181 0.000040306 -0.000028973 18 1 0.000025010 0.000027071 -0.000006238 19 1 0.000026919 -0.000017007 -0.000043425 20 1 -0.000039015 -0.000029417 -0.000004120 21 16 0.000050302 0.000096526 -0.000295734 22 16 0.000133894 -0.000262843 -0.000227606 23 16 -0.000050751 0.000015608 0.000061270 24 16 0.000072206 0.000037575 0.000172521 25 16 0.000047086 -0.000122614 0.000269212 26 21 -0.000019952 0.000124580 -0.001364480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364480 RMS 0.000225130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352499 RMS 0.000071780 Search for a local minimum. Step number 24 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.19D-04 DEPred=-7.03D-06 R= 1.69D+01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.1367D-01 4.5816D-01 Trust test= 1.69D+01 RLast= 1.53D-01 DXMaxT set to 1.14D-01 ITU= 1 -1 1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00021 0.00427 0.00875 0.01442 0.02117 Eigenvalues --- 0.02424 0.02435 0.02445 0.02478 0.02508 Eigenvalues --- 0.02583 0.02608 0.02634 0.02710 0.02734 Eigenvalues --- 0.02771 0.02989 0.03118 0.03176 0.03286 Eigenvalues --- 0.03334 0.03364 0.03407 0.03442 0.03586 Eigenvalues --- 0.03881 0.04461 0.04582 0.05061 0.05145 Eigenvalues --- 0.05452 0.06175 0.06668 0.06980 0.07502 Eigenvalues --- 0.07697 0.07776 0.07976 0.08375 0.09115 Eigenvalues --- 0.12040 0.14861 0.15795 0.16720 0.18078 Eigenvalues --- 0.18386 0.19244 0.21286 0.26866 0.28672 Eigenvalues --- 0.29101 0.29434 0.29543 0.30638 0.30828 Eigenvalues --- 0.31379 0.31844 0.32816 0.34766 0.34884 Eigenvalues --- 0.34937 0.34951 0.35008 0.35044 0.35069 Eigenvalues --- 0.35147 0.35150 0.35161 0.35197 0.35333 Eigenvalues --- 0.36496 0.52335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.87148790D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.87719 0.92381 -2.00000 0.19900 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02355059 RMS(Int)= 0.00025060 Iteration 2 RMS(Cart)= 0.00026915 RMS(Int)= 0.00012048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68119 0.00021 -0.00022 -0.00039 -0.00041 2.68077 R2 2.68712 0.00026 0.00024 0.00021 0.00082 2.68795 R3 2.05958 -0.00000 0.00005 -0.00005 0.00000 2.05958 R4 4.79553 0.00011 0.00139 0.00098 0.00220 4.79773 R5 2.69398 0.00028 -0.00088 -0.00032 -0.00104 2.69294 R6 2.05844 -0.00004 0.00010 -0.00006 0.00004 2.05849 R7 4.77514 -0.00001 0.00448 0.00161 0.00601 4.78115 R8 2.68317 0.00012 0.00008 -0.00017 0.00019 2.68335 R9 2.05889 -0.00000 0.00023 0.00007 0.00029 2.05918 R10 4.77231 -0.00001 0.00453 0.00139 0.00580 4.77811 R11 2.68066 0.00027 -0.00110 -0.00066 -0.00134 2.67932 R12 2.05913 0.00002 -0.00014 -0.00012 -0.00026 2.05887 R13 4.80401 0.00010 0.00261 0.00169 0.00410 4.80811 R14 2.05439 -0.00004 -0.00003 0.00019 0.00016 2.05455 R15 4.80803 0.00009 0.00077 0.00090 0.00143 4.80947 R16 2.68419 0.00000 -0.00040 0.00011 -0.00019 2.68400 R17 2.68689 0.00010 0.00025 0.00055 0.00057 2.68746 R18 2.05921 -0.00004 0.00007 -0.00007 -0.00001 2.05920 R19 4.79587 0.00001 0.00458 0.00030 0.00492 4.80079 R20 2.68509 0.00001 -0.00031 -0.00005 -0.00030 2.68478 R21 2.06024 0.00000 -0.00004 -0.00008 -0.00012 2.06012 R22 4.80285 -0.00001 0.00582 0.00199 0.00779 4.81064 R23 2.68880 0.00002 0.00024 -0.00014 0.00012 2.68892 R24 2.05783 -0.00001 0.00004 -0.00006 -0.00002 2.05781 R25 4.77250 0.00002 0.00102 0.00057 0.00156 4.77406 R26 2.68577 0.00011 -0.00036 -0.00023 -0.00043 2.68534 R27 2.05809 -0.00005 0.00018 -0.00004 0.00015 2.05824 R28 4.75891 0.00004 -0.00030 -0.00135 -0.00171 4.75720 R29 2.06075 -0.00000 0.00009 0.00002 0.00011 2.06086 R30 4.77673 0.00010 0.00075 -0.00251 -0.00175 4.77498 R31 3.88154 0.00000 -0.00135 0.00074 -0.00061 3.88093 R32 4.97702 0.00028 -0.00267 0.00080 -0.00188 4.97514 R33 3.87531 0.00021 -0.00202 0.00015 -0.00187 3.87344 R34 3.87800 0.00014 -0.00111 0.00063 -0.00048 3.87752 R35 3.88176 0.00006 -0.00077 0.00126 0.00050 3.88226 R36 4.96571 0.00030 -0.00978 -0.00077 -0.01055 4.95516 A1 1.88507 -0.00006 -0.00007 -0.00008 -0.00013 1.88494 A2 2.20349 0.00004 0.00024 -0.00045 -0.00017 2.20331 A3 2.19404 0.00002 -0.00013 0.00057 0.00037 2.19441 A4 2.04155 0.00004 -0.00030 0.00048 0.00023 2.04178 A5 1.88420 0.00007 -0.00006 0.00003 0.00000 1.88420 A6 2.20146 -0.00004 0.00004 0.00027 0.00023 2.20169 A7 2.19735 -0.00004 -0.00002 -0.00032 -0.00029 2.19706 A8 2.04808 -0.00000 -0.00147 -0.00065 -0.00204 2.04604 A9 1.88273 -0.00006 0.00013 -0.00000 0.00018 1.88291 A10 2.19876 0.00005 -0.00021 -0.00007 -0.00033 2.19843 A11 2.20167 0.00002 0.00008 0.00007 0.00013 2.20180 A12 2.05155 0.00001 -0.00121 -0.00080 -0.00194 2.04961 A13 1.88685 0.00006 0.00004 0.00008 0.00008 1.88693 A14 2.20348 -0.00005 0.00006 -0.00049 -0.00044 2.20303 A15 2.19187 -0.00002 -0.00011 0.00041 0.00035 2.19222 A16 2.03935 0.00004 -0.00060 0.00017 -0.00039 2.03896 A17 1.88588 -0.00001 -0.00003 -0.00003 -0.00014 1.88574 A18 2.20056 -0.00000 0.00074 0.00033 0.00110 2.20166 A19 2.19644 0.00002 -0.00069 -0.00027 -0.00093 2.19552 A20 2.05153 0.00006 -0.00059 0.00028 -0.00028 2.05124 A21 1.88362 0.00007 -0.00003 -0.00023 -0.00022 1.88340 A22 2.19926 -0.00007 0.00002 0.00014 0.00021 2.19947 A23 2.19896 -0.00000 0.00002 0.00011 0.00004 2.19900 A24 2.02831 0.00001 0.00046 0.00073 0.00122 2.02953 A25 1.88716 -0.00003 0.00012 -0.00001 0.00013 1.88729 A26 2.19642 0.00007 -0.00062 0.00037 -0.00021 2.19621 A27 2.19934 -0.00004 0.00048 -0.00035 0.00008 2.19942 A28 2.06160 -0.00001 0.00128 0.00108 0.00237 2.06396 A29 1.88390 0.00004 -0.00003 0.00018 0.00008 1.88398 A30 2.19826 0.00003 0.00016 -0.00021 0.00004 2.19830 A31 2.20102 -0.00006 -0.00013 0.00003 -0.00012 2.20090 A32 2.06309 -0.00002 -0.00043 -0.00001 -0.00043 2.06266 A33 1.88393 0.00001 -0.00005 -0.00003 -0.00006 1.88387 A34 2.19891 0.00005 -0.00031 -0.00011 -0.00038 2.19852 A35 2.20031 -0.00007 0.00033 0.00013 0.00039 2.20070 A36 2.05288 0.00001 -0.00316 -0.00140 -0.00458 2.04830 A37 1.88612 -0.00009 -0.00002 0.00008 0.00007 1.88619 A38 2.19649 0.00001 -0.00077 0.00016 -0.00063 2.19586 A39 2.20023 0.00007 0.00076 -0.00022 0.00056 2.20079 A40 2.04774 0.00004 -0.00177 -0.00053 -0.00228 2.04545 A41 1.85373 0.00018 0.00197 0.00198 0.00395 1.85768 A42 1.85733 -0.00013 0.00013 -0.00112 -0.00101 1.85632 A43 1.89432 0.00035 -0.00217 0.00159 -0.00056 1.89376 A44 1.85790 -0.00016 0.00103 0.00078 0.00183 1.85974 A45 1.82244 0.00005 -0.00359 -0.00050 -0.00411 1.81833 A46 0.94334 0.00011 -0.00086 -0.00037 -0.00112 0.94221 A47 0.93920 0.00007 -0.00060 -0.00038 -0.00081 0.93839 A48 2.62459 0.00001 -0.00564 -0.00264 -0.00853 2.61606 A49 2.05874 0.00001 -0.00577 -0.00299 -0.00860 2.05013 A50 1.78353 -0.00001 -0.01400 -0.00743 -0.02128 1.76225 A51 2.04414 -0.00004 -0.01824 -0.01002 -0.02825 2.01590 A52 2.61322 -0.00003 -0.01849 -0.00995 -0.02842 2.58480 A53 1.48873 0.00002 0.00616 0.00268 0.00892 1.49765 A54 2.19812 0.00004 0.00924 0.00596 0.01513 2.21324 A55 0.94196 0.00004 -0.00086 -0.00044 -0.00117 0.94079 A56 0.94072 0.00006 -0.00058 -0.00033 -0.00075 0.93996 A57 2.32633 -0.00003 -0.00516 -0.00279 -0.00808 2.31826 A58 1.86293 0.00001 0.00392 0.00171 0.00579 1.86872 A59 1.38542 -0.00002 -0.00276 -0.00187 -0.00427 1.38116 A60 1.49328 -0.00007 -0.01422 -0.00807 -0.02208 1.47120 A61 2.05133 -0.00007 -0.01635 -0.00896 -0.02521 2.02612 A62 1.95957 0.00006 0.01150 0.00529 0.01679 1.97636 A63 2.37702 0.00001 -0.00660 -0.00216 -0.00900 2.36801 A64 0.94082 0.00009 -0.00074 -0.00037 -0.00095 0.93987 A65 2.33672 -0.00011 -0.00146 -0.00125 -0.00274 2.33398 A66 2.17764 0.00000 0.01128 0.00541 0.01672 2.19437 A67 1.60999 -0.00001 0.01129 0.00530 0.01679 1.62678 A68 1.40106 -0.00010 0.00185 -0.00000 0.00216 1.40322 A69 1.81121 -0.00014 -0.00569 -0.00388 -0.00935 1.80186 A70 2.42884 0.00012 0.00351 0.00148 0.00482 2.43367 A71 1.85029 -0.00005 -0.01114 -0.00480 -0.01590 1.83440 A72 2.65193 -0.00010 0.00327 0.00125 0.00451 2.65644 A73 2.74539 0.00002 0.01044 0.00502 0.01540 2.76079 A74 2.17788 0.00001 0.01097 0.00519 0.01609 2.19397 A75 1.88608 -0.00005 0.00980 0.00425 0.01406 1.90014 A76 2.10044 -0.00011 0.00559 0.00200 0.00768 2.10812 A77 2.12157 0.00006 -0.00799 -0.00423 -0.01222 2.10935 A78 1.44241 -0.00002 -0.00286 -0.00023 -0.00295 1.43946 A79 2.60562 0.00005 -0.00910 -0.00456 -0.01353 2.59209 A80 2.31272 0.00004 -0.00832 -0.00454 -0.01294 2.29978 A81 2.33688 -0.00001 -0.00224 -0.00195 -0.00449 2.33239 A82 2.66543 -0.00006 0.00564 0.00201 0.00724 2.67266 A83 1.57929 0.00002 -0.00454 -0.00251 -0.00700 1.57228 A84 1.63370 -0.00000 0.00817 0.00542 0.01364 1.64735 A85 0.94325 -0.00001 -0.00069 -0.00008 -0.00074 0.94252 A86 0.94495 0.00000 -0.00049 0.00020 -0.00030 0.94464 A87 1.44887 0.00002 0.00306 0.00231 0.00542 1.45429 A88 1.43326 -0.00004 0.00063 -0.00107 -0.00052 1.43275 A89 0.94360 0.00002 -0.00063 -0.00004 -0.00067 0.94293 A90 0.94109 0.00003 -0.00075 0.00009 -0.00066 0.94043 A91 1.30159 -0.00001 -0.00343 -0.00145 -0.00483 1.29676 A92 1.98623 -0.00005 -0.00141 -0.00187 -0.00339 1.98284 A93 0.94512 0.00002 -0.00023 0.00013 -0.00006 0.94506 A94 1.76332 -0.00002 -0.00776 -0.00386 -0.01166 1.75166 A95 2.27790 -0.00003 0.00473 0.00151 0.00613 2.28403 A96 2.24514 0.00000 -0.00397 -0.00141 -0.00550 2.23964 A97 1.83042 -0.00001 0.00823 0.00379 0.01198 1.84240 A98 2.01340 0.00003 0.00359 0.00303 0.00655 2.01995 A99 1.33890 -0.00004 0.00607 0.00206 0.00807 1.34697 A100 1.64544 -0.00000 0.00181 0.00118 0.00299 1.64843 A101 3.26705 0.00002 -0.00573 -0.00312 -0.00883 3.25822 A102 3.05690 0.00008 -0.00341 -0.00109 -0.00475 3.05215 D1 -0.00168 -0.00002 -0.00042 -0.00022 -0.00062 -0.00230 D2 -3.12430 0.00002 0.00198 0.00067 0.00268 -3.12162 D3 3.10469 -0.00004 0.00053 0.00083 0.00134 3.10603 D4 -0.01793 -0.00000 0.00292 0.00172 0.00465 -0.01328 D5 -0.00352 -0.00003 0.00029 -0.00011 0.00017 -0.00335 D6 3.11288 0.00000 0.00087 0.00081 0.00166 3.11454 D7 -3.11013 -0.00001 -0.00067 -0.00113 -0.00177 -3.11190 D8 0.00627 0.00003 -0.00008 -0.00021 -0.00028 0.00599 D9 -2.79436 -0.00000 -0.00034 0.00049 0.00014 -2.79422 D10 2.78093 0.00002 -0.00021 0.00058 0.00032 2.78125 D11 -0.74898 -0.00005 -0.00524 -0.00286 -0.00776 -0.75674 D12 -0.79823 0.00002 0.01683 0.00887 0.02570 -0.77252 D13 -1.33089 0.00003 0.02419 0.01271 0.03698 -1.29392 D14 -1.87445 0.00001 0.02518 0.01308 0.03813 -1.83632 D15 -1.94298 -0.00006 0.02408 0.01166 0.03538 -1.90760 D16 0.41951 0.00002 0.01813 0.00963 0.02770 0.44721 D17 2.02311 0.00002 0.02428 0.01268 0.03721 2.06032 D18 0.00623 0.00007 0.00039 0.00046 0.00084 0.00707 D19 -3.12828 0.00003 0.00208 0.00096 0.00306 -3.12522 D20 3.12890 0.00003 -0.00200 -0.00042 -0.00245 3.12646 D21 -0.00560 -0.00001 -0.00031 0.00008 -0.00022 -0.00582 D22 -2.78637 0.00003 -0.00009 0.00028 0.00017 -2.78620 D23 2.79232 -0.00000 0.00009 0.00045 0.00045 2.79277 D24 -0.26458 -0.00008 0.00350 0.00154 0.00520 -0.25938 D25 0.12006 -0.00001 0.01670 0.00860 0.02515 0.14522 D26 -0.19176 0.00002 0.02810 0.01449 0.04263 -0.14913 D27 -0.75877 0.00000 0.02533 0.01292 0.03846 -0.72032 D28 -0.88418 -0.00005 0.01637 0.00799 0.02453 -0.85965 D29 1.51299 -0.00001 0.01701 0.00884 0.02586 1.53885 D30 -2.62484 0.00009 0.02995 0.01649 0.04622 -2.57862 D31 -0.00841 -0.00009 -0.00021 -0.00053 -0.00074 -0.00915 D32 -3.10410 -0.00002 0.00003 -0.00057 -0.00052 -3.10462 D33 3.12608 -0.00005 -0.00191 -0.00103 -0.00297 3.12311 D34 0.03039 0.00002 -0.00167 -0.00107 -0.00275 0.02764 D35 2.78640 -0.00000 -0.00013 -0.00009 -0.00029 2.78612 D36 -2.79027 0.00000 0.00020 0.00003 0.00022 -2.79006 D37 0.30087 -0.00008 0.00837 0.00389 0.01238 0.31326 D38 1.01271 -0.00007 0.01494 0.00741 0.02218 1.03489 D39 0.98089 0.00001 0.02540 0.01300 0.03829 1.01918 D40 0.44630 0.00005 0.02929 0.01511 0.04443 0.49074 D41 0.04591 -0.00002 0.02185 0.01089 0.03284 0.07876 D42 2.89669 0.00004 0.02870 0.01410 0.04291 2.93959 D43 -1.34814 0.00007 0.01905 0.01062 0.02966 -1.31848 D44 0.00739 0.00007 -0.00005 0.00040 0.00035 0.00774 D45 -3.10909 0.00004 -0.00065 -0.00053 -0.00117 -3.11026 D46 3.10346 0.00001 -0.00028 0.00041 0.00011 3.10357 D47 -0.01301 -0.00003 -0.00088 -0.00052 -0.00141 -0.01442 D48 -2.77994 0.00002 -0.00014 -0.00062 -0.00085 -2.78079 D49 2.79505 -0.00000 -0.00003 -0.00054 -0.00065 2.79440 D50 0.77089 0.00001 0.01210 0.00605 0.01824 0.78913 D51 2.17857 -0.00017 0.03331 0.01591 0.04941 2.22798 D52 2.12322 -0.00002 0.03128 0.01542 0.04678 2.17001 D53 1.56900 0.00003 0.02896 0.01463 0.04359 1.61259 D54 0.98546 0.00001 0.02514 0.01258 0.03771 1.02317 D55 -1.81380 0.00006 0.02030 0.00918 0.02937 -1.78443 D56 -0.23405 0.00004 0.02171 0.01095 0.03263 -0.20142 D57 -2.78718 -0.00001 -0.00101 -0.00037 -0.00137 -2.78855 D58 2.78255 -0.00005 -0.00042 -0.00024 -0.00062 2.78192 D59 -1.77470 0.00007 0.02505 0.01222 0.03722 -1.73747 D60 -2.57648 0.00002 0.03492 0.01755 0.05220 -2.52428 D61 2.91263 0.00001 0.03946 0.02023 0.05946 2.97210 D62 2.09181 -0.00003 0.04642 0.02421 0.07103 2.16284 D63 -0.73505 0.00003 0.01780 0.00863 0.02650 -0.70855 D64 0.91108 0.00003 0.01941 0.00972 0.02915 0.94023 D65 0.00837 -0.00003 0.00079 -0.00011 0.00068 0.00904 D66 3.12649 -0.00001 0.00052 0.00011 0.00062 3.12711 D67 -3.08026 -0.00003 0.00069 -0.00059 0.00011 -3.08015 D68 0.03786 -0.00002 0.00042 -0.00037 0.00006 0.03791 D69 -0.00712 0.00001 0.00003 0.00043 0.00047 -0.00666 D70 -3.12178 -0.00000 0.00083 -0.00025 0.00058 -3.12120 D71 3.08152 0.00001 0.00013 0.00091 0.00104 3.08256 D72 -0.03313 0.00000 0.00093 0.00023 0.00115 -0.03198 D73 2.06013 0.00004 0.03639 0.01961 0.05573 2.11586 D74 2.87431 0.00007 0.02971 0.01580 0.04545 2.91976 D75 -2.60870 0.00010 0.02585 0.01377 0.03961 -2.56909 D76 -1.78869 0.00000 0.02110 0.01066 0.03170 -1.75699 D77 2.78586 -0.00005 -0.00019 0.00009 -0.00006 2.78580 D78 -2.78586 -0.00005 0.00013 0.00008 0.00026 -2.78560 D79 0.88192 -0.00002 0.01205 0.00693 0.01908 0.90099 D80 -0.78182 -0.00002 0.01075 0.00593 0.01678 -0.76505 D81 -0.00641 0.00004 -0.00130 -0.00025 -0.00156 -0.00798 D82 3.13434 0.00000 -0.00010 -0.00045 -0.00055 3.13379 D83 -3.12448 0.00002 -0.00102 -0.00048 -0.00150 -3.12599 D84 0.01627 -0.00002 0.00019 -0.00068 -0.00049 0.01578 D85 0.96099 -0.00002 0.02063 0.01042 0.03111 0.99209 D86 1.53994 0.00003 0.02357 0.01180 0.03541 1.57535 D87 2.07545 0.00012 0.01928 0.00978 0.02913 2.10457 D88 2.05003 0.00018 -0.00258 -0.00108 -0.00391 2.04612 D89 0.74245 -0.00006 0.00628 0.00346 0.00988 0.75232 D90 2.78726 -0.00006 0.00049 -0.00065 -0.00019 2.78707 D91 -2.78469 -0.00006 0.00072 -0.00043 0.00032 -2.78437 D92 -0.36466 -0.00002 0.01287 0.00683 0.01975 -0.34492 D93 -1.89830 -0.00003 0.01196 0.00561 0.01754 -1.88077 D94 0.00200 -0.00003 0.00131 0.00052 0.00185 0.00385 D95 3.13461 -0.00002 -0.00155 -0.00102 -0.00256 3.13206 D96 -3.13875 0.00001 0.00011 0.00072 0.00083 -3.13792 D97 -0.00614 0.00002 -0.00275 -0.00082 -0.00357 -0.00971 D98 0.01351 -0.00000 0.01202 0.00698 0.01918 0.03269 D99 0.42123 0.00004 0.02216 0.01203 0.03426 0.45549 D100 0.94999 0.00011 0.01514 0.00868 0.02364 0.97364 D101 0.95889 0.00008 -0.00147 0.00008 -0.00160 0.95729 D102 0.24844 0.00001 -0.00716 -0.00262 -0.00942 0.23903 D103 -2.78583 -0.00005 -0.00029 0.00022 -0.00018 -2.78601 D104 2.78966 -0.00006 -0.00019 -0.00008 -0.00029 2.78937 D105 -1.51394 -0.00001 0.00975 0.00637 0.01608 -1.49787 D106 2.92867 0.00002 0.01253 0.00771 0.02028 2.94895 D107 0.00317 0.00001 -0.00083 -0.00058 -0.00143 0.00174 D108 3.11775 0.00002 -0.00166 0.00011 -0.00157 3.11618 D109 -3.12944 0.00000 0.00204 0.00095 0.00299 -3.12645 D110 -0.01486 0.00001 0.00120 0.00164 0.00285 -0.01201 D111 -0.93496 0.00000 0.00362 0.00233 0.00621 -0.92875 D112 -0.79219 0.00003 0.01734 0.00904 0.02660 -0.76560 D113 -0.22289 0.00009 0.01946 0.01037 0.02975 -0.19315 D114 0.07640 0.00006 0.00542 0.00296 0.00816 0.08456 D115 -0.32944 0.00004 -0.01303 -0.00634 -0.01914 -0.34858 D116 2.78947 -0.00003 0.00073 0.00027 0.00087 2.79034 D117 -2.78881 -0.00004 0.00011 0.00008 0.00010 -2.78871 D118 -2.80156 0.00001 0.01538 0.00934 0.02464 -2.77692 D119 1.59447 0.00002 0.00742 0.00496 0.01239 1.60685 D120 -2.02425 0.00005 0.00211 0.00300 0.00551 -2.01875 D121 -1.90443 0.00003 0.01584 0.00915 0.02501 -1.87943 D122 -1.34663 0.00005 0.01759 0.00989 0.02751 -1.31912 D123 -0.81553 0.00003 0.00990 0.00571 0.01551 -0.80003 D124 -0.78797 0.00005 -0.01916 -0.00937 -0.02894 -0.81691 D125 2.78594 -0.00005 -0.00070 0.00039 -0.00031 2.78563 D126 -2.78973 -0.00006 -0.00107 0.00011 -0.00094 -2.79067 D127 2.00398 -0.00002 0.01224 0.00755 0.01987 2.02385 D128 0.46031 0.00001 0.00817 0.00598 0.01417 0.47448 D129 1.23375 -0.00031 -0.00431 -0.00272 -0.00700 1.22674 D130 1.14223 0.00008 0.01098 0.00704 0.01797 1.16020 D131 1.46677 0.00010 0.00260 0.00289 0.00539 1.47216 D132 1.05271 0.00005 -0.01229 -0.00442 -0.01682 1.03590 D133 0.41309 0.00001 -0.00074 0.00143 0.00077 0.41386 D134 0.58174 0.00004 0.00945 0.00629 0.01575 0.59749 D135 -2.47535 0.00008 0.00091 0.00205 0.00298 -2.47238 D136 -3.03421 0.00009 0.00341 0.00323 0.00672 -3.02749 D137 2.91418 0.00008 -0.00183 0.00012 -0.00162 2.91256 D138 -3.02350 0.00005 -0.00943 -0.00455 -0.01390 -3.03740 D139 -2.40217 0.00009 -0.00587 -0.00171 -0.00761 -2.40978 D140 -1.05277 0.00004 0.00158 0.00102 0.00257 -1.05020 D141 -1.36786 0.00013 0.00297 0.00159 0.00455 -1.36330 D142 1.40845 0.00004 0.00445 0.00095 0.00539 1.41384 D143 -1.28260 0.00009 -0.00468 0.00112 -0.00355 -1.28615 D144 -0.46003 0.00000 -0.00951 -0.00634 -0.01612 -0.47615 D145 -1.18516 -0.00009 -0.01630 -0.01066 -0.02671 -1.21186 D146 -1.45283 -0.00009 0.00042 -0.00184 -0.00126 -1.45409 D147 -1.05363 -0.00003 0.00807 0.00246 0.01054 -1.04309 D148 -0.52061 0.00001 0.00361 0.00011 0.00365 -0.51695 D149 2.50036 0.00004 0.00268 0.00014 0.00287 2.50323 D150 2.37275 0.00001 -0.00311 -0.00292 -0.00598 2.36677 D151 2.95604 -0.00001 -0.00744 -0.00556 -0.01308 2.94296 D152 -2.91783 0.00002 -0.00094 -0.00169 -0.00269 -2.92052 D153 3.07170 0.00006 0.00292 0.00086 0.00374 3.07544 D154 1.06343 0.00002 -0.00021 -0.00193 -0.00213 1.06131 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.128061 0.001800 NO RMS Displacement 0.023563 0.001200 NO Predicted change in Energy=-2.014410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777153 2.010467 -1.584690 2 6 0 -2.066148 2.046666 -0.993402 3 6 0 -1.904854 2.322276 0.395400 4 6 0 -0.515750 2.464422 0.653279 5 6 0 0.181355 2.266146 -0.565321 6 6 0 -1.673559 -2.331750 0.513001 7 6 0 -2.166884 -2.028737 -0.783957 8 6 0 -3.117193 -0.979731 -0.661639 9 6 0 -3.220086 -0.639874 0.716258 10 6 0 -2.329062 -1.476518 1.441107 11 1 0 -0.553090 1.792049 -2.628688 12 1 0 -3.012431 1.872337 -1.504028 13 1 0 -2.706272 2.400251 1.129588 14 1 0 -0.056549 2.647155 1.624244 15 1 0 1.261242 2.283341 -0.690210 16 1 0 -0.892448 -3.053981 0.748916 17 1 0 -1.852011 -2.503319 -1.713523 18 1 0 -3.668905 -0.518296 -1.479254 19 1 0 -3.859335 0.134537 1.138094 20 1 0 -2.155678 -1.450582 2.517487 21 16 0 0.704942 -1.182102 -1.689586 22 16 0 2.493834 -0.175833 -1.619118 23 16 0 3.323262 -0.599934 0.206700 24 16 0 2.390311 0.548437 1.628357 25 16 0 0.629418 -0.404881 2.087724 26 21 0 -0.901442 0.034559 0.004680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418605 0.000000 3 C 2.299933 1.425044 0.000000 4 C 2.298458 2.299959 1.419970 0.000000 5 C 1.422400 2.298411 2.297477 1.417834 0.000000 6 C 4.904967 4.646924 4.661253 4.935936 5.073867 7 C 4.345998 4.082025 4.515623 4.998036 4.899800 8 C 3.907570 3.220845 3.672921 4.512062 4.628760 9 C 4.276282 3.387035 3.256857 4.117530 4.653729 10 C 4.870620 4.290546 3.962864 4.409056 4.933100 11 H 1.089882 2.242394 3.354626 3.350341 2.240906 12 H 2.240995 1.089304 2.244327 3.352306 3.352093 13 H 3.352721 2.245410 1.089671 2.242627 3.350983 14 H 3.349910 3.354273 2.243175 1.089509 2.235165 15 H 2.242678 3.349546 3.347271 2.235051 1.087220 16 H 5.577423 5.516326 5.482160 5.532072 5.584266 17 H 4.641787 4.611594 5.266566 5.662667 5.310437 18 H 3.842914 3.063317 3.833412 4.835978 4.838686 19 H 4.520234 3.378614 3.026184 4.104018 4.875710 20 H 5.541394 4.956319 4.335968 4.635935 5.364652 21 S 3.521379 4.311445 4.841370 4.502915 3.664496 22 S 3.934520 5.111209 5.444932 4.603513 3.524388 23 S 5.180412 6.122947 5.992338 4.932314 4.322269 24 S 4.742787 5.383153 4.807819 3.614826 3.555592 25 S 4.615081 4.771740 4.089484 3.406163 3.791278 26 Sc 2.538849 2.530076 2.528467 2.544341 2.545060 6 7 8 9 10 6 C 0.000000 7 C 1.420312 0.000000 8 C 2.300395 1.420726 0.000000 9 C 2.301196 2.299743 1.422916 0.000000 10 C 1.422142 2.298295 2.299889 1.421022 0.000000 11 H 5.303902 4.539358 4.257543 4.920953 5.513695 12 H 4.851323 4.056086 2.975716 3.359166 4.511723 13 H 4.882469 4.854742 3.847288 3.110821 3.907514 14 H 5.351549 5.667178 5.267552 4.651555 4.711956 15 H 5.599985 5.509523 5.460691 5.532236 5.618659 16 H 1.089682 2.241653 3.352860 3.353637 2.243073 17 H 2.240243 1.090168 2.242424 3.353787 3.351655 18 H 3.352477 2.240745 1.088946 2.244213 3.352891 19 H 3.354241 3.352376 2.243079 1.089173 2.242555 20 H 2.242066 3.351703 3.354557 2.243800 1.090562 21 S 3.439527 3.127993 3.963124 4.635509 4.369565 22 S 5.153743 5.084588 5.748621 6.190169 5.858078 23 S 5.297285 5.758870 6.509818 6.563280 5.851575 24 S 5.104364 5.764469 6.157271 5.806941 5.138869 25 S 3.390616 4.324669 4.682579 4.093266 3.212339 26 Sc 2.540467 2.545679 2.526325 2.517402 2.526811 11 12 13 14 15 11 H 0.000000 12 H 2.705488 0.000000 13 H 4.373870 2.703398 0.000000 14 H 4.366370 4.373062 2.706784 0.000000 15 H 2.700160 4.369840 4.366520 2.688054 0.000000 16 H 5.916703 5.817104 5.760513 5.828197 5.932661 17 H 4.579838 4.531758 5.732193 6.394666 5.801002 18 H 4.045638 2.479253 4.031207 5.718469 5.725216 19 H 5.278943 3.273836 2.542260 4.583751 5.846397 20 H 6.290155 5.286624 4.130173 4.689954 5.992232 21 S 3.363054 4.814862 5.693626 5.120991 3.649317 22 S 3.765041 5.875985 6.421269 4.999311 2.903393 23 S 5.365362 7.012826 6.797655 4.896544 3.656453 24 S 5.322839 6.383899 5.445470 3.223625 3.108125 25 S 5.335670 5.599060 4.462468 3.162323 3.916970 26 Sc 3.185082 3.179607 3.181089 3.187866 3.196418 16 17 18 19 20 16 H 0.000000 17 H 2.699555 0.000000 18 H 4.370716 2.701167 0.000000 19 H 4.372702 4.372568 2.704249 0.000000 20 H 2.700830 4.370573 4.374122 2.705138 0.000000 21 S 3.464373 2.878229 4.428929 5.528285 5.094575 22 S 5.035695 4.930768 6.173831 6.932626 6.352515 23 S 4.908010 5.838972 7.193017 7.279879 6.006840 24 S 4.952508 6.203118 6.892696 6.282495 5.045062 25 S 3.335598 5.001042 5.586750 4.619705 3.005819 26 Sc 3.176956 3.208836 3.188504 3.169188 3.176941 21 22 23 24 25 21 S 0.000000 22 S 2.053698 0.000000 23 S 3.284877 2.049738 0.000000 24 S 4.104142 3.328871 2.051893 0.000000 25 S 3.857181 4.155621 3.291366 2.054404 0.000000 26 Sc 2.632730 3.769467 4.276858 3.706216 2.622158 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862087 2.057579 -1.555319 2 6 0 -2.142112 2.083011 -0.944311 3 6 0 -1.959960 2.331840 0.446967 4 6 0 -0.567068 2.468377 0.686805 5 6 0 0.111676 2.293208 -0.545623 6 6 0 -1.730395 -2.323690 0.471802 7 6 0 -2.242744 -1.995615 -0.811611 8 6 0 -3.190349 -0.948717 -0.655050 9 6 0 -3.272470 -0.635322 0.730493 10 6 0 -2.371377 -1.486130 1.425806 11 1 0 -0.653751 1.859137 -2.606537 12 1 0 -3.096020 1.918946 -1.444036 13 1 0 -2.750305 2.396075 1.194371 14 1 0 -0.093330 2.632230 1.654149 15 1 0 1.189596 2.312304 -0.686231 16 1 0 -0.946396 -3.050673 0.682157 17 1 0 -1.942095 -2.452412 -1.754698 18 1 0 -3.753826 -0.471421 -1.455353 19 1 0 -3.904794 0.131142 1.176583 20 1 0 -2.181973 -1.480938 2.499783 21 16 0 0.615912 -1.133065 -1.743508 22 16 0 2.406401 -0.129151 -1.680402 23 16 0 3.262597 -0.588595 0.124386 24 16 0 2.351762 0.532703 1.581552 25 16 0 0.597194 -0.428452 2.048723 26 21 0 -0.964173 0.051586 -0.002474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4606800 0.2687368 0.2626929 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2148.0114175596 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30661 LenP2D= 69163. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 2.06D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999857 0.016880 -0.000190 -0.000632 Ang= 1.94 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16623948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 966 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1190 622. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69152773 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30661 LenP2D= 69163. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041279 0.000049346 -0.000527114 2 6 -0.000225172 0.000017923 -0.000147463 3 6 -0.000377441 -0.000257996 0.000958017 4 6 -0.000219626 0.000177172 0.000602980 5 6 0.000699691 -0.000054125 0.000121894 6 6 -0.000085544 0.000243343 -0.000020163 7 6 0.000272025 -0.000209636 0.000448714 8 6 -0.000157200 -0.000169456 0.000034293 9 6 -0.000130300 0.000278326 -0.000149705 10 6 0.000169269 0.000068725 0.000574370 11 1 -0.000019028 0.000008738 -0.000001648 12 1 0.000016174 0.000043008 0.000040823 13 1 0.000036248 -0.000007710 0.000053295 14 1 -0.000006856 -0.000013519 0.000092042 15 1 -0.000002391 -0.000044382 -0.000028036 16 1 -0.000064353 -0.000006826 -0.000027966 17 1 -0.000012893 0.000070400 -0.000061865 18 1 0.000033290 0.000037742 -0.000060354 19 1 0.000002515 -0.000017189 -0.000047233 20 1 -0.000079519 -0.000000588 -0.000006984 21 16 -0.000028732 -0.000036127 -0.000381122 22 16 0.000194835 -0.000097637 -0.000288779 23 16 0.000047069 -0.000145712 0.000202674 24 16 0.000080423 0.000259480 0.000140390 25 16 0.000193929 -0.000346202 0.000316835 26 21 -0.000377693 0.000152904 -0.001837897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837897 RMS 0.000312969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453024 RMS 0.000094046 Search for a local minimum. Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 DE= 5.50D-05 DEPred=-2.01D-05 R=-2.73D+00 Trust test=-2.73D+00 RLast= 2.80D-01 DXMaxT set to 5.68D-02 ITU= -1 1 -1 1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00011 0.00455 0.00813 0.01277 0.02089 Eigenvalues --- 0.02432 0.02436 0.02450 0.02481 0.02519 Eigenvalues --- 0.02602 0.02617 0.02668 0.02724 0.02750 Eigenvalues --- 0.02777 0.03009 0.03117 0.03134 0.03287 Eigenvalues --- 0.03330 0.03363 0.03405 0.03439 0.03596 Eigenvalues --- 0.03821 0.04335 0.04680 0.05011 0.05141 Eigenvalues --- 0.05402 0.05961 0.06742 0.06992 0.07511 Eigenvalues --- 0.07685 0.07779 0.07969 0.08563 0.09101 Eigenvalues --- 0.11959 0.14865 0.15703 0.16722 0.18103 Eigenvalues --- 0.18371 0.19669 0.21466 0.26983 0.28692 Eigenvalues --- 0.29115 0.29418 0.29615 0.30726 0.30846 Eigenvalues --- 0.31386 0.31806 0.32882 0.34795 0.34929 Eigenvalues --- 0.34948 0.34959 0.35009 0.35047 0.35070 Eigenvalues --- 0.35149 0.35152 0.35166 0.35226 0.35393 Eigenvalues --- 0.36508 0.60695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.02644314D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.12351 0.00000 0.00000 0.79501 0.00000 En-DIIS coefs: 0.08148 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02270411 RMS(Int)= 0.00020386 Iteration 2 RMS(Cart)= 0.00024834 RMS(Int)= 0.00002041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68077 0.00027 0.00074 0.00000 0.00071 2.68148 R2 2.68795 0.00033 -0.00028 0.00000 -0.00035 2.68759 R3 2.05958 0.00002 0.00001 0.00000 0.00001 2.05959 R4 4.79773 0.00012 -0.00356 0.00000 -0.00353 4.79420 R5 2.69294 0.00044 0.00170 0.00000 0.00168 2.69462 R6 2.05849 -0.00002 -0.00008 0.00000 -0.00008 2.05841 R7 4.78115 -0.00002 -0.00787 0.00000 -0.00786 4.77329 R8 2.68335 0.00013 0.00012 0.00000 0.00008 2.68343 R9 2.05918 -0.00000 -0.00031 0.00000 -0.00031 2.05887 R10 4.77811 0.00000 -0.00851 0.00000 -0.00849 4.76962 R11 2.67932 0.00039 0.00197 0.00000 0.00190 2.68122 R12 2.05887 0.00005 0.00029 0.00000 0.00029 2.05917 R13 4.80811 0.00006 -0.00576 0.00000 -0.00573 4.80238 R14 2.05455 -0.00000 -0.00014 0.00000 -0.00014 2.05441 R15 4.80947 0.00007 -0.00290 0.00000 -0.00286 4.80661 R16 2.68400 -0.00008 0.00021 0.00000 0.00020 2.68420 R17 2.68746 0.00011 -0.00064 0.00000 -0.00060 2.68686 R18 2.05920 -0.00004 -0.00001 0.00000 -0.00001 2.05919 R19 4.80079 -0.00012 -0.00805 0.00000 -0.00806 4.79273 R20 2.68478 0.00005 0.00020 0.00000 0.00019 2.68497 R21 2.06012 0.00001 0.00009 0.00000 0.00009 2.06021 R22 4.81064 -0.00009 -0.00890 0.00000 -0.00889 4.80174 R23 2.68892 0.00003 -0.00002 0.00000 -0.00002 2.68890 R24 2.05781 0.00003 0.00003 0.00000 0.00003 2.05784 R25 4.77406 0.00002 -0.00109 0.00000 -0.00108 4.77298 R26 2.68534 0.00018 0.00084 0.00000 0.00081 2.68615 R27 2.05824 -0.00003 -0.00013 0.00000 -0.00013 2.05811 R28 4.75720 0.00003 0.00022 0.00000 0.00023 4.75744 R29 2.06086 -0.00001 -0.00011 0.00000 -0.00011 2.06076 R30 4.77498 0.00006 -0.00141 0.00000 -0.00141 4.77357 R31 3.88093 0.00016 0.00135 0.00000 0.00135 3.88227 R32 4.97514 0.00036 0.00516 0.00000 0.00516 4.98030 R33 3.87344 0.00036 0.00236 0.00000 0.00236 3.87580 R34 3.87752 0.00017 0.00082 0.00000 0.00082 3.87834 R35 3.88226 0.00016 -0.00023 0.00000 -0.00023 3.88203 R36 4.95516 0.00045 0.01601 0.00000 0.01601 4.97117 A1 1.88494 -0.00008 0.00005 0.00000 0.00004 1.88499 A2 2.20331 0.00004 0.00007 0.00000 0.00006 2.20338 A3 2.19441 0.00004 -0.00019 0.00000 -0.00018 2.19423 A4 2.04178 0.00006 -0.00002 0.00000 -0.00003 2.04174 A5 1.88420 0.00012 0.00023 0.00000 0.00022 1.88442 A6 2.20169 -0.00004 -0.00040 0.00000 -0.00038 2.20131 A7 2.19706 -0.00008 0.00023 0.00000 0.00022 2.19728 A8 2.04604 0.00002 0.00229 0.00000 0.00228 2.04831 A9 1.88291 -0.00013 -0.00043 0.00000 -0.00044 1.88247 A10 2.19843 0.00010 0.00039 0.00000 0.00040 2.19883 A11 2.20180 0.00003 0.00006 0.00000 0.00007 2.20187 A12 2.04961 0.00004 0.00257 0.00000 0.00255 2.05217 A13 1.88693 0.00011 0.00012 0.00000 0.00012 1.88705 A14 2.20303 -0.00008 0.00033 0.00000 0.00033 2.20337 A15 2.19222 -0.00004 -0.00045 0.00000 -0.00046 2.19176 A16 2.03896 0.00003 0.00078 0.00000 0.00077 2.03973 A17 1.88574 -0.00003 0.00005 0.00000 0.00006 1.88580 A18 2.20166 -0.00002 -0.00124 0.00000 -0.00125 2.20041 A19 2.19552 0.00005 0.00115 0.00000 0.00114 2.19665 A20 2.05124 0.00005 0.00008 0.00000 0.00007 2.05132 A21 1.88340 0.00011 0.00040 0.00000 0.00040 1.88380 A22 2.19947 -0.00009 -0.00025 0.00000 -0.00026 2.19922 A23 2.19900 -0.00002 -0.00018 0.00000 -0.00017 2.19884 A24 2.02953 -0.00001 -0.00153 0.00000 -0.00153 2.02800 A25 1.88729 -0.00003 -0.00007 0.00000 -0.00007 1.88722 A26 2.19621 0.00010 0.00031 0.00000 0.00031 2.19651 A27 2.19942 -0.00008 -0.00022 0.00000 -0.00021 2.19921 A28 2.06396 -0.00002 -0.00126 0.00000 -0.00126 2.06271 A29 1.88398 0.00003 -0.00017 0.00000 -0.00016 1.88383 A30 2.19830 0.00006 -0.00016 0.00000 -0.00018 2.19812 A31 2.20090 -0.00008 0.00033 0.00000 0.00033 2.20123 A32 2.06266 0.00000 0.00149 0.00000 0.00149 2.06415 A33 1.88387 0.00001 0.00017 0.00000 0.00017 1.88404 A34 2.19852 0.00007 0.00030 0.00000 0.00029 2.19882 A35 2.20070 -0.00008 -0.00042 0.00000 -0.00041 2.20029 A36 2.04830 0.00003 0.00485 0.00000 0.00486 2.05316 A37 1.88619 -0.00012 -0.00033 0.00000 -0.00033 1.88586 A38 2.19586 0.00003 0.00107 0.00000 0.00107 2.19693 A39 2.20079 0.00009 -0.00074 0.00000 -0.00074 2.20005 A40 2.04545 0.00005 0.00183 0.00000 0.00183 2.04728 A41 1.85768 0.00015 -0.00411 0.00000 -0.00411 1.85358 A42 1.85632 -0.00011 0.00215 0.00000 0.00215 1.85847 A43 1.89376 0.00023 0.00101 0.00000 0.00101 1.89477 A44 1.85974 -0.00019 -0.00250 0.00000 -0.00250 1.85723 A45 1.81833 0.00003 0.00303 0.00000 0.00304 1.82137 A46 0.94221 0.00016 0.00183 0.00000 0.00181 0.94402 A47 0.93839 0.00011 0.00132 0.00000 0.00129 0.93968 A48 2.61606 0.00001 0.00736 0.00000 0.00740 2.62346 A49 2.05013 0.00002 0.00729 0.00000 0.00726 2.05740 A50 1.76225 -0.00001 0.02057 0.00000 0.02055 1.78280 A51 2.01590 -0.00005 0.02813 0.00000 0.02812 2.04402 A52 2.58480 -0.00002 0.02873 0.00000 0.02873 2.61353 A53 1.49765 0.00001 -0.00972 0.00000 -0.00973 1.48792 A54 2.21324 0.00003 -0.01553 0.00000 -0.01552 2.19773 A55 0.94079 0.00006 0.00163 0.00000 0.00161 0.94240 A56 0.93996 0.00008 0.00124 0.00000 0.00121 0.94117 A57 2.31826 -0.00004 0.00857 0.00000 0.00859 2.32684 A58 1.86872 0.00002 -0.00559 0.00000 -0.00562 1.86310 A59 1.38116 -0.00002 0.00455 0.00000 0.00448 1.38564 A60 1.47120 -0.00010 0.02213 0.00000 0.02209 1.49330 A61 2.02612 -0.00008 0.02553 0.00000 0.02551 2.05164 A62 1.97636 0.00007 -0.01713 0.00000 -0.01713 1.95923 A63 2.36801 0.00002 0.00783 0.00000 0.00787 2.37588 A64 0.93987 0.00013 0.00164 0.00000 0.00162 0.94148 A65 2.33398 -0.00016 0.00425 0.00000 0.00426 2.33824 A66 2.19437 -0.00000 -0.01518 0.00000 -0.01519 2.17918 A67 1.62678 -0.00002 -0.01522 0.00000 -0.01526 1.61153 A68 1.40322 -0.00014 -0.00092 0.00000 -0.00098 1.40224 A69 1.80186 -0.00020 0.01030 0.00000 0.01026 1.81212 A70 2.43367 0.00018 -0.00504 0.00000 -0.00501 2.42866 A71 1.83440 -0.00006 0.01426 0.00000 0.01425 1.84865 A72 2.65644 -0.00014 -0.00277 0.00000 -0.00276 2.65368 A73 2.76079 0.00003 -0.01361 0.00000 -0.01360 2.74719 A74 2.19397 0.00000 -0.01423 0.00000 -0.01422 2.17974 A75 1.90014 -0.00009 -0.01195 0.00000 -0.01195 1.88818 A76 2.10812 -0.00016 -0.00597 0.00000 -0.00599 2.10214 A77 2.10935 0.00009 0.01139 0.00000 0.01139 2.12074 A78 1.43946 -0.00004 0.00151 0.00000 0.00149 1.44095 A79 2.59209 0.00007 0.01190 0.00000 0.01189 2.60398 A80 2.29978 0.00005 0.01310 0.00000 0.01312 2.31290 A81 2.33239 -0.00002 0.00604 0.00000 0.00609 2.33848 A82 2.67266 -0.00008 -0.00529 0.00000 -0.00523 2.66743 A83 1.57228 0.00002 0.00593 0.00000 0.00593 1.57821 A84 1.64735 -0.00003 -0.01438 0.00000 -0.01438 1.63296 A85 0.94252 -0.00000 0.00103 0.00000 0.00103 0.94354 A86 0.94464 0.00002 0.00077 0.00000 0.00077 0.94541 A87 1.45429 0.00002 -0.00668 0.00000 -0.00669 1.44761 A88 1.43275 -0.00004 0.00160 0.00000 0.00161 1.43436 A89 0.94293 0.00003 0.00092 0.00000 0.00092 0.94384 A90 0.94043 0.00005 0.00117 0.00000 0.00117 0.94160 A91 1.29676 -0.00002 0.00304 0.00000 0.00304 1.29980 A92 1.98284 -0.00005 0.00470 0.00000 0.00472 1.98756 A93 0.94506 0.00004 0.00048 0.00000 0.00048 0.94554 A94 1.75166 -0.00002 0.00979 0.00000 0.00980 1.76146 A95 2.28403 -0.00001 -0.00481 0.00000 -0.00479 2.27924 A96 2.23964 0.00001 0.00393 0.00000 0.00395 2.24359 A97 1.84240 0.00004 -0.01084 0.00000 -0.01083 1.83157 A98 2.01995 0.00005 -0.00736 0.00000 -0.00735 2.01261 A99 1.34697 -0.00003 -0.00718 0.00000 -0.00718 1.33979 A100 1.64843 -0.00003 -0.00181 0.00000 -0.00181 1.64663 A101 3.25822 0.00004 0.00981 0.00000 0.00980 3.26802 A102 3.05215 0.00010 0.00186 0.00000 0.00189 3.05404 D1 -0.00230 -0.00003 0.00027 0.00000 0.00027 -0.00203 D2 -3.12162 0.00002 -0.00270 0.00000 -0.00270 -3.12432 D3 3.10603 -0.00006 -0.00197 0.00000 -0.00196 3.10407 D4 -0.01328 -0.00001 -0.00494 0.00000 -0.00494 -0.01822 D5 -0.00335 -0.00003 -0.00030 0.00000 -0.00030 -0.00365 D6 3.11454 -0.00003 -0.00239 0.00000 -0.00238 3.11216 D7 -3.11190 0.00000 0.00192 0.00000 0.00192 -3.10998 D8 0.00599 0.00001 -0.00017 0.00000 -0.00017 0.00582 D9 -2.79422 0.00001 0.00017 0.00000 0.00017 -2.79405 D10 2.78125 0.00005 -0.00011 0.00000 -0.00010 2.78115 D11 -0.75674 -0.00004 0.01217 0.00000 0.01212 -0.74462 D12 -0.77252 0.00004 -0.02254 0.00000 -0.02254 -0.79506 D13 -1.29392 0.00003 -0.03396 0.00000 -0.03398 -1.32789 D14 -1.83632 0.00002 -0.03484 0.00000 -0.03482 -1.87114 D15 -1.90760 -0.00009 -0.03103 0.00000 -0.03098 -1.93858 D16 0.44721 0.00002 -0.02675 0.00000 -0.02674 0.42047 D17 2.06032 -0.00001 -0.03531 0.00000 -0.03535 2.02497 D18 0.00707 0.00008 -0.00014 0.00000 -0.00014 0.00692 D19 -3.12522 0.00003 -0.00359 0.00000 -0.00360 -3.12881 D20 3.12646 0.00003 0.00281 0.00000 0.00282 3.12927 D21 -0.00582 -0.00002 -0.00064 0.00000 -0.00064 -0.00646 D22 -2.78620 0.00007 -0.00016 0.00000 -0.00016 -2.78636 D23 2.79277 0.00001 -0.00059 0.00000 -0.00058 2.79219 D24 -0.25938 -0.00009 -0.00245 0.00000 -0.00247 -0.26185 D25 0.14522 -0.00002 -0.02240 0.00000 -0.02237 0.12285 D26 -0.14913 0.00002 -0.03995 0.00000 -0.03996 -0.18909 D27 -0.72032 0.00000 -0.03585 0.00000 -0.03589 -0.75620 D28 -0.85965 -0.00007 -0.02237 0.00000 -0.02240 -0.88205 D29 1.53885 -0.00002 -0.02508 0.00000 -0.02508 1.51377 D30 -2.57862 0.00005 -0.04511 0.00000 -0.04508 -2.62370 D31 -0.00915 -0.00010 -0.00004 0.00000 -0.00004 -0.00919 D32 -3.10462 -0.00002 0.00009 0.00000 0.00008 -3.10454 D33 3.12311 -0.00005 0.00342 0.00000 0.00342 3.12654 D34 0.02764 0.00003 0.00355 0.00000 0.00355 0.03118 D35 2.78612 0.00001 0.00016 0.00000 0.00017 2.78628 D36 -2.79006 0.00001 -0.00036 0.00000 -0.00036 -2.79042 D37 0.31326 -0.00010 -0.01145 0.00000 -0.01146 0.30179 D38 1.03489 -0.00011 -0.01998 0.00000 -0.01995 1.01494 D39 1.01918 0.00002 -0.03631 0.00000 -0.03629 0.98289 D40 0.49074 0.00007 -0.04233 0.00000 -0.04233 0.44840 D41 0.07876 -0.00003 -0.03156 0.00000 -0.03158 0.04718 D42 2.93959 0.00005 -0.04203 0.00000 -0.04206 2.89754 D43 -1.31848 0.00006 -0.02924 0.00000 -0.02924 -1.34772 D44 0.00774 0.00008 0.00021 0.00000 0.00021 0.00795 D45 -3.11026 0.00008 0.00234 0.00000 0.00233 -3.10792 D46 3.10357 -0.00000 0.00011 0.00000 0.00012 3.10369 D47 -0.01442 -0.00001 0.00224 0.00000 0.00224 -0.01218 D48 -2.78079 0.00005 0.00096 0.00000 0.00098 -2.77981 D49 2.79440 0.00003 0.00068 0.00000 0.00069 2.79510 D50 0.78913 0.00002 -0.02023 0.00000 -0.02024 0.76890 D51 2.22798 -0.00027 -0.04413 0.00000 -0.04418 2.18381 D52 2.17001 -0.00003 -0.04430 0.00000 -0.04432 2.12569 D53 1.61259 0.00004 -0.04197 0.00000 -0.04197 1.57062 D54 1.02317 0.00001 -0.03723 0.00000 -0.03722 0.98595 D55 -1.78443 0.00008 -0.02901 0.00000 -0.02899 -1.81342 D56 -0.20142 0.00001 -0.03164 0.00000 -0.03164 -0.23306 D57 -2.78855 -0.00000 0.00157 0.00000 0.00157 -2.78698 D58 2.78192 -0.00007 0.00060 0.00000 0.00060 2.78252 D59 -1.73747 0.00010 -0.03235 0.00000 -0.03233 -1.76980 D60 -2.52428 0.00003 -0.04822 0.00000 -0.04818 -2.57246 D61 2.97210 0.00001 -0.05621 0.00000 -0.05618 2.91592 D62 2.16284 -0.00008 -0.07033 0.00000 -0.07040 2.09244 D63 -0.70855 0.00003 -0.02602 0.00000 -0.02603 -0.73458 D64 0.94023 0.00000 -0.02757 0.00000 -0.02757 0.91266 D65 0.00904 -0.00003 -0.00088 0.00000 -0.00088 0.00816 D66 3.12711 -0.00002 0.00016 0.00000 0.00016 3.12727 D67 -3.08015 -0.00004 -0.00031 0.00000 -0.00031 -3.08047 D68 0.03791 -0.00002 0.00073 0.00000 0.00073 0.03865 D69 -0.00666 0.00000 -0.00047 0.00000 -0.00047 -0.00712 D70 -3.12120 0.00000 -0.00041 0.00000 -0.00041 -3.12161 D71 3.08256 0.00001 -0.00104 0.00000 -0.00104 3.08152 D72 -0.03198 0.00000 -0.00098 0.00000 -0.00098 -0.03296 D73 2.11586 0.00003 -0.05758 0.00000 -0.05754 2.05832 D74 2.91976 0.00007 -0.04556 0.00000 -0.04555 2.87421 D75 -2.56909 0.00014 -0.03832 0.00000 -0.03832 -2.60740 D76 -1.75699 -0.00000 -0.02795 0.00000 -0.02794 -1.78494 D77 2.78580 -0.00006 0.00005 0.00000 0.00004 2.78584 D78 -2.78560 -0.00006 -0.00037 0.00000 -0.00038 -2.78598 D79 0.90099 -0.00002 -0.01759 0.00000 -0.01760 0.88339 D80 -0.76505 0.00001 -0.01654 0.00000 -0.01655 -0.78160 D81 -0.00798 0.00005 0.00189 0.00000 0.00190 -0.00608 D82 3.13379 -0.00001 0.00073 0.00000 0.00073 3.13452 D83 -3.12599 0.00003 0.00084 0.00000 0.00084 -3.12515 D84 0.01578 -0.00003 -0.00033 0.00000 -0.00033 0.01545 D85 0.99209 -0.00004 -0.03199 0.00000 -0.03200 0.96010 D86 1.57535 0.00002 -0.03556 0.00000 -0.03556 1.53978 D87 2.10457 0.00017 -0.02946 0.00000 -0.02947 2.07511 D88 2.04612 0.00028 -0.00020 0.00000 -0.00014 2.04598 D89 0.75232 -0.00011 -0.01340 0.00000 -0.01343 0.73890 D90 2.78707 -0.00010 0.00005 0.00000 0.00005 2.78712 D91 -2.78437 -0.00008 -0.00019 0.00000 -0.00020 -2.78456 D92 -0.34492 -0.00004 -0.01910 0.00000 -0.01911 -0.36402 D93 -1.88077 -0.00001 -0.01704 0.00000 -0.01703 -1.89780 D94 0.00385 -0.00005 -0.00218 0.00000 -0.00218 0.00167 D95 3.13206 -0.00003 0.00236 0.00000 0.00236 3.13442 D96 -3.13792 0.00001 -0.00101 0.00000 -0.00101 -3.13893 D97 -0.00971 0.00003 0.00353 0.00000 0.00353 -0.00618 D98 0.03269 -0.00001 -0.02019 0.00000 -0.02022 0.01247 D99 0.45549 0.00005 -0.03401 0.00000 -0.03402 0.42147 D100 0.97364 0.00016 -0.02357 0.00000 -0.02354 0.95010 D101 0.95729 0.00012 0.00016 0.00000 0.00020 0.95749 D102 0.23903 0.00001 0.00654 0.00000 0.00648 0.24551 D103 -2.78601 -0.00005 0.00050 0.00000 0.00051 -2.78550 D104 2.78937 -0.00008 0.00033 0.00000 0.00033 2.78971 D105 -1.49787 -0.00002 -0.01576 0.00000 -0.01575 -1.51362 D106 2.94895 0.00005 -0.02042 0.00000 -0.02043 2.92852 D107 0.00174 0.00003 0.00163 0.00000 0.00164 0.00337 D108 3.11618 0.00003 0.00161 0.00000 0.00162 3.11779 D109 -3.12645 0.00001 -0.00292 0.00000 -0.00292 -3.12937 D110 -0.01201 0.00001 -0.00294 0.00000 -0.00294 -0.01494 D111 -0.92875 -0.00000 -0.00761 0.00000 -0.00766 -0.93641 D112 -0.76560 0.00003 -0.02635 0.00000 -0.02638 -0.79198 D113 -0.19315 0.00013 -0.02898 0.00000 -0.02897 -0.22211 D114 0.08456 0.00008 -0.00828 0.00000 -0.00824 0.07632 D115 -0.34858 0.00005 0.01721 0.00000 0.01718 -0.33140 D116 2.79034 -0.00004 -0.00092 0.00000 -0.00090 2.78943 D117 -2.78871 -0.00006 -0.00001 0.00000 0.00000 -2.78870 D118 -2.77692 0.00002 -0.02357 0.00000 -0.02355 -2.80047 D119 1.60685 0.00003 -0.01317 0.00000 -0.01317 1.59369 D120 -2.01875 0.00008 -0.00729 0.00000 -0.00735 -2.02610 D121 -1.87943 0.00004 -0.02430 0.00000 -0.02430 -1.90373 D122 -1.31912 0.00007 -0.02588 0.00000 -0.02589 -1.34500 D123 -0.80003 0.00004 -0.01369 0.00000 -0.01368 -0.81370 D124 -0.81691 0.00010 0.03044 0.00000 0.03051 -0.78639 D125 2.78563 -0.00006 0.00075 0.00000 0.00075 2.78638 D126 -2.79067 -0.00007 0.00116 0.00000 0.00116 -2.78951 D127 2.02385 -0.00003 -0.01797 0.00000 -0.01798 2.00587 D128 0.47448 0.00003 -0.01425 0.00000 -0.01425 0.46023 D129 1.22674 -0.00026 0.00441 0.00000 0.00440 1.23115 D130 1.16020 0.00010 -0.01579 0.00000 -0.01578 1.14442 D131 1.47216 0.00012 -0.00349 0.00000 -0.00347 1.46869 D132 1.03590 0.00005 0.01815 0.00000 0.01817 1.05407 D133 0.41386 0.00001 0.00091 0.00000 0.00090 0.41475 D134 0.59749 0.00004 -0.01389 0.00000 -0.01389 0.58360 D135 -2.47238 0.00010 -0.00113 0.00000 -0.00114 -2.47352 D136 -3.02749 0.00012 -0.00517 0.00000 -0.00519 -3.03268 D137 2.91256 0.00009 0.00302 0.00000 0.00301 2.91556 D138 -3.03740 0.00005 0.01463 0.00000 0.01461 -3.02279 D139 -2.40978 0.00012 0.00871 0.00000 0.00871 -2.40107 D140 -1.05020 0.00007 0.00009 0.00000 0.00010 -1.05011 D141 -1.36330 0.00005 -0.00518 0.00000 -0.00518 -1.36849 D142 1.41384 0.00012 -0.00304 0.00000 -0.00304 1.41080 D143 -1.28615 -0.00004 0.00297 0.00000 0.00297 -1.28318 D144 -0.47615 0.00006 0.01557 0.00000 0.01561 -0.46054 D145 -1.21186 -0.00003 0.02607 0.00000 0.02603 -1.18584 D146 -1.45409 -0.00010 0.00099 0.00000 0.00096 -1.45313 D147 -1.04309 -0.00004 -0.01024 0.00000 -0.01024 -1.05333 D148 -0.51695 0.00004 -0.00327 0.00000 -0.00326 -0.52021 D149 2.50323 0.00008 -0.00489 0.00000 -0.00490 2.49833 D150 2.36677 0.00002 0.00381 0.00000 0.00380 2.37057 D151 2.94296 -0.00000 0.01143 0.00000 0.01145 2.95441 D152 -2.92052 0.00007 0.00121 0.00000 0.00123 -2.91930 D153 3.07544 0.00011 -0.00553 0.00000 -0.00552 3.06992 D154 1.06131 0.00006 0.00146 0.00000 0.00145 1.06276 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.122622 0.001800 NO RMS Displacement 0.022696 0.001200 NO Predicted change in Energy=-2.900943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741680 2.007885 -1.586394 2 6 0 -2.046865 2.040597 -1.030588 3 6 0 -1.924817 2.317809 0.362803 4 6 0 -0.543625 2.464101 0.658337 5 6 0 0.187660 2.266766 -0.541406 6 6 0 -1.668587 -2.330425 0.503583 7 6 0 -2.185205 -2.015840 -0.781613 8 6 0 -3.135759 -0.970428 -0.632256 9 6 0 -3.213325 -0.642950 0.750275 10 6 0 -2.308521 -1.485679 1.451459 11 1 0 -0.488201 1.787755 -2.623287 12 1 0 -2.978168 1.865552 -1.567737 13 1 0 -2.746291 2.396996 1.074096 14 1 0 -0.111178 2.648796 1.641316 15 1 0 1.270401 2.284709 -0.637531 16 1 0 -0.881955 -3.053225 0.718435 17 1 0 -1.886332 -2.480885 -1.721284 18 1 0 -3.703154 -0.502833 -1.435535 19 1 0 -3.847765 0.124495 1.191480 20 1 0 -2.117009 -1.469471 2.524894 21 16 0 0.694016 -1.186086 -1.697308 22 16 0 2.480929 -0.174673 -1.629586 23 16 0 3.321277 -0.599367 0.192500 24 16 0 2.398902 0.549677 1.621128 25 16 0 0.638454 -0.402446 2.084112 26 21 0 -0.907690 0.036279 0.001524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418978 0.000000 3 C 2.301137 1.425931 0.000000 4 C 2.299168 2.300337 1.420011 0.000000 5 C 1.422214 2.298598 2.298425 1.418838 0.000000 6 C 4.903886 4.647860 4.657419 4.927166 5.066737 7 C 4.349919 4.066424 4.489767 4.983784 4.901928 8 C 3.938571 3.226551 3.642668 4.492302 4.640344 9 C 4.312306 3.425424 3.252151 4.097501 4.658497 10 C 4.887590 4.320144 3.974786 4.398256 4.927806 11 H 1.089887 2.242777 3.355823 3.351055 2.240640 12 H 2.241090 1.089263 2.245232 3.352710 3.352133 13 H 3.353816 2.246311 1.089509 2.242564 3.351847 14 H 3.350584 3.354975 2.243532 1.089665 2.235962 15 H 2.241750 3.349379 3.348310 2.236548 1.087148 16 H 5.562980 5.510273 5.482886 5.528016 5.570779 17 H 4.634380 4.576749 5.231861 5.649632 5.313544 18 H 3.885459 3.062077 3.788473 4.813483 4.858866 19 H 4.572910 3.442713 3.032337 4.083544 4.886397 20 H 5.557537 4.996693 4.365211 4.629531 5.354732 21 S 3.503566 4.285840 4.835248 4.517154 3.676233 22 S 3.892381 5.076134 5.439916 4.620136 3.521909 23 S 5.144885 6.105923 6.005032 4.953716 4.309627 24 S 4.719938 5.386954 4.837790 3.640117 3.537589 25 S 4.602942 4.783382 4.114979 3.412805 3.771107 26 Sc 2.536980 2.525918 2.523974 2.541311 2.543547 6 7 8 9 10 6 C 0.000000 7 C 1.420418 0.000000 8 C 2.300503 1.420826 0.000000 9 C 2.301009 2.299683 1.422903 0.000000 10 C 1.421823 2.298454 2.300364 1.421450 0.000000 11 H 5.303776 4.554000 4.310608 4.971474 5.534663 12 H 4.859176 4.038809 2.990442 3.423604 4.560123 13 H 4.882155 4.819916 3.795111 3.092613 3.925457 14 H 5.339719 5.650752 5.236030 4.610083 4.685963 15 H 5.589209 5.518758 5.478156 5.531817 5.602534 16 H 1.089675 2.241600 3.352915 3.353465 2.242680 17 H 2.240554 1.090217 2.242439 3.353733 3.351861 18 H 3.352571 2.240752 1.088962 2.244400 3.353464 19 H 3.353901 3.352348 2.243173 1.089104 2.242660 20 H 2.242325 3.352038 3.354771 2.243728 1.090505 21 S 3.425686 3.133193 3.980957 4.642518 4.361160 22 S 5.139666 5.087412 5.759781 6.189310 5.843835 23 S 5.290754 5.768590 6.520063 6.558509 5.836536 24 S 5.107677 5.776597 6.166111 5.803261 5.131403 25 S 3.396706 4.334566 4.684649 4.083278 3.202858 26 Sc 2.536202 2.540973 2.525754 2.517526 2.526064 11 12 13 14 15 11 H 0.000000 12 H 2.705581 0.000000 13 H 4.375018 2.704715 0.000000 14 H 4.366964 4.373914 2.707206 0.000000 15 H 2.698680 4.369361 4.367619 2.689696 0.000000 16 H 5.895527 5.815071 5.771235 5.827422 5.913105 17 H 4.581449 4.484105 5.687478 6.385286 5.818107 18 H 4.122314 2.480389 3.952574 5.683491 5.757035 19 H 5.348416 3.376501 2.528099 4.531725 5.848712 20 H 6.306053 5.349168 4.177365 4.665211 5.964004 21 S 3.331487 4.776423 5.688134 5.147919 3.674475 22 S 3.695173 5.828214 6.422400 5.038829 2.915152 23 S 5.304633 6.989797 6.824279 4.942810 3.634960 24 S 5.280460 6.388526 5.494073 3.272187 3.063558 25 S 5.312809 5.617808 4.507050 3.173026 3.876532 26 Sc 3.183280 3.177372 3.178655 3.185685 3.194981 16 17 18 19 20 16 H 0.000000 17 H 2.699735 0.000000 18 H 4.370726 2.700960 0.000000 19 H 4.372380 4.372576 2.704748 0.000000 20 H 2.701283 4.371063 4.374384 2.704485 0.000000 21 S 3.435943 2.887087 4.457629 5.539900 5.080271 22 S 5.010814 4.939635 6.195824 6.935437 6.330659 23 S 4.895425 5.858487 7.211272 7.274414 5.980977 24 S 4.955782 6.222479 6.905509 6.275844 5.028638 25 S 3.347139 5.017518 5.589950 4.604413 2.987541 26 Sc 3.171697 3.203424 3.189107 3.172983 3.177599 21 22 23 24 25 21 S 0.000000 22 S 2.054411 0.000000 23 S 3.289091 2.050987 0.000000 24 S 4.114793 3.331449 2.052328 0.000000 25 S 3.862164 4.151885 3.288543 2.054281 0.000000 26 Sc 2.635463 3.766664 4.280733 3.717558 2.630630 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819358 2.089826 -1.509853 2 6 0 -2.117499 2.101032 -0.936962 3 6 0 -1.977713 2.319946 0.465113 4 6 0 -0.592712 2.452113 0.749252 5 6 0 0.123308 2.303900 -0.466664 6 6 0 -1.727933 -2.330438 0.409484 7 6 0 -2.259877 -1.962072 -0.855004 8 6 0 -3.206668 -0.922591 -0.650527 9 6 0 -3.266528 -0.652756 0.745273 10 6 0 -2.354590 -1.525020 1.399525 11 1 0 -0.579131 1.912664 -2.558070 12 1 0 -3.055690 1.949619 -1.469284 13 1 0 -2.790173 2.370524 1.189254 14 1 0 -0.147798 2.595261 1.733594 15 1 0 1.204806 2.324478 -0.575432 16 1 0 -0.939972 -3.062519 0.584315 17 1 0 -1.973484 -2.388035 -1.816829 18 1 0 -3.783147 -0.421312 -1.426563 19 1 0 -3.894103 0.096478 1.225840 20 1 0 -2.149768 -1.553674 2.470240 21 16 0 0.609235 -1.098557 -1.771214 22 16 0 2.398626 -0.093053 -1.683788 23 16 0 3.260731 -0.594146 0.108482 24 16 0 2.358145 0.495678 1.594979 25 16 0 0.601895 -0.472676 2.039893 26 21 0 -0.969153 0.054140 -0.003263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4605208 0.2685879 0.2629098 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.8444731320 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69172. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 2.02D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999942 -0.010746 -0.000105 0.000656 Ang= -1.23 deg. ExpMin= 3.01D-02 ExpMax= 1.92D+05 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16609827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1196 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2179 218. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69155602 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69172. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066940 0.000178670 -0.000137814 2 6 -0.000164237 0.000083430 0.000104540 3 6 -0.000116667 -0.000024733 0.000394185 4 6 -0.000040774 0.000166726 0.000269233 5 6 0.000234584 -0.000088424 0.000158423 6 6 -0.000065653 0.000005752 0.000164657 7 6 0.000024536 -0.000210924 0.000269841 8 6 -0.000001353 -0.000129892 0.000059988 9 6 -0.000112272 0.000103962 0.000001932 10 6 -0.000149557 0.000171566 0.000330227 11 1 0.000000142 0.000016607 0.000034107 12 1 0.000019452 0.000008871 0.000040753 13 1 0.000029417 -0.000038996 0.000042931 14 1 -0.000008270 -0.000033790 0.000031712 15 1 -0.000063834 0.000055675 -0.000013594 16 1 -0.000057204 -0.000017749 -0.000029513 17 1 0.000017831 0.000048664 -0.000026481 18 1 0.000031543 0.000050595 0.000008243 19 1 0.000029706 -0.000008650 -0.000038831 20 1 -0.000021648 -0.000048805 -0.000014307 21 16 0.000161909 0.000153996 -0.000087595 22 16 0.000053411 -0.000254958 -0.000185276 23 16 -0.000086559 0.000067969 -0.000005192 24 16 0.000048735 -0.000094610 0.000159294 25 16 -0.000039428 -0.000057128 -0.000026809 26 21 0.000343130 -0.000103825 -0.001504654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504654 RMS 0.000210460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309730 RMS 0.000057779 Search for a local minimum. Step number 26 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.83D-05 DEPred=-2.90D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 9.5583D-02 8.0932D-01 Trust test= 9.75D-01 RLast= 2.70D-01 DXMaxT set to 9.56D-02 ITU= 1 -1 1 -1 1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00581 0.00811 0.01127 0.02050 Eigenvalues --- 0.02390 0.02439 0.02441 0.02465 0.02509 Eigenvalues --- 0.02593 0.02618 0.02632 0.02715 0.02741 Eigenvalues --- 0.02764 0.02947 0.03050 0.03136 0.03274 Eigenvalues --- 0.03325 0.03345 0.03391 0.03416 0.03448 Eigenvalues --- 0.03795 0.04173 0.04530 0.05007 0.05132 Eigenvalues --- 0.05333 0.05754 0.06466 0.06886 0.07458 Eigenvalues --- 0.07580 0.07787 0.07833 0.08483 0.08939 Eigenvalues --- 0.11011 0.14790 0.15181 0.16464 0.18074 Eigenvalues --- 0.18248 0.18868 0.21619 0.26504 0.28468 Eigenvalues --- 0.29004 0.29177 0.29478 0.29701 0.30831 Eigenvalues --- 0.31010 0.31856 0.32755 0.34706 0.34885 Eigenvalues --- 0.34933 0.34946 0.35003 0.35017 0.35061 Eigenvalues --- 0.35115 0.35150 0.35161 0.35174 0.35221 Eigenvalues --- 0.36402 0.45414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.72853397D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.95891 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.04109 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023029 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68148 0.00011 0.00001 0.00000 0.00001 2.68149 R2 2.68759 0.00012 0.00003 0.00000 0.00003 2.68763 R3 2.05959 -0.00002 0.00000 0.00000 0.00000 2.05959 R4 4.79420 0.00008 0.00008 0.00000 0.00008 4.79428 R5 2.69462 0.00012 0.00002 0.00000 0.00002 2.69464 R6 2.05841 -0.00002 -0.00001 0.00000 -0.00001 2.05840 R7 4.77329 0.00000 0.00004 0.00000 0.00004 4.77333 R8 2.68343 0.00004 0.00001 0.00000 0.00001 2.68344 R9 2.05887 -0.00001 -0.00001 0.00000 -0.00001 2.05887 R10 4.76962 0.00003 -0.00002 0.00000 -0.00002 4.76960 R11 2.68122 0.00008 0.00004 0.00000 0.00004 2.68125 R12 2.05917 -0.00000 -0.00000 0.00000 -0.00000 2.05917 R13 4.80238 0.00010 0.00009 0.00000 0.00009 4.80248 R14 2.05441 -0.00007 0.00001 0.00000 0.00001 2.05442 R15 4.80661 0.00008 0.00010 0.00000 0.00010 4.80670 R16 2.68420 -0.00002 0.00002 0.00000 0.00002 2.68422 R17 2.68686 0.00009 -0.00001 0.00000 -0.00001 2.68684 R18 2.05919 -0.00003 -0.00000 0.00000 -0.00000 2.05918 R19 4.79273 0.00009 -0.00006 0.00000 -0.00005 4.79267 R20 2.68497 0.00003 -0.00000 0.00000 -0.00000 2.68497 R21 2.06021 0.00000 -0.00000 0.00000 -0.00000 2.06021 R22 4.80174 0.00001 0.00004 0.00000 0.00004 4.80178 R23 2.68890 -0.00000 -0.00001 0.00000 -0.00001 2.68888 R24 2.05784 -0.00001 -0.00001 0.00000 -0.00001 2.05783 R25 4.77298 -0.00004 0.00017 0.00000 0.00017 4.77315 R26 2.68615 0.00003 0.00002 0.00000 0.00002 2.68617 R27 2.05811 -0.00004 -0.00000 0.00000 -0.00000 2.05810 R28 4.75744 0.00005 0.00007 0.00000 0.00007 4.75751 R29 2.06076 -0.00001 0.00000 0.00000 0.00000 2.06076 R30 4.77357 0.00015 -0.00003 0.00000 -0.00003 4.77353 R31 3.88227 -0.00008 0.00010 0.00000 0.00010 3.88237 R32 4.98030 0.00017 0.00005 0.00000 0.00005 4.98036 R33 3.87580 0.00011 0.00005 0.00000 0.00005 3.87586 R34 3.87834 0.00007 0.00004 0.00000 0.00004 3.87838 R35 3.88203 -0.00003 0.00009 0.00000 0.00009 3.88212 R36 4.97117 0.00002 0.00028 0.00000 0.00028 4.97145 A1 1.88499 -0.00004 -0.00001 0.00000 -0.00001 1.88498 A2 2.20338 0.00001 -0.00002 0.00000 -0.00002 2.20335 A3 2.19423 0.00002 0.00003 0.00000 0.00003 2.19426 A4 2.04174 0.00001 0.00000 0.00000 0.00000 2.04174 A5 1.88442 0.00004 0.00001 0.00000 0.00001 1.88443 A6 2.20131 -0.00001 -0.00001 0.00000 -0.00001 2.20130 A7 2.19728 -0.00003 -0.00000 0.00000 -0.00000 2.19728 A8 2.04831 -0.00002 -0.00002 0.00000 -0.00002 2.04829 A9 1.88247 -0.00004 -0.00000 0.00000 -0.00000 1.88247 A10 2.19883 0.00002 0.00000 0.00000 0.00000 2.19883 A11 2.20187 0.00001 -0.00000 0.00000 -0.00000 2.20187 A12 2.05217 -0.00001 -0.00002 0.00000 -0.00002 2.05215 A13 1.88705 0.00005 0.00000 0.00000 0.00000 1.88706 A14 2.20337 -0.00004 -0.00000 0.00000 -0.00000 2.20336 A15 2.19176 -0.00001 -0.00000 0.00000 -0.00000 2.19176 A16 2.03973 0.00001 0.00000 0.00000 0.00000 2.03973 A17 1.88580 -0.00001 -0.00001 0.00000 -0.00001 1.88580 A18 2.20041 0.00000 -0.00001 0.00000 -0.00001 2.20040 A19 2.19665 0.00000 0.00001 0.00000 0.00001 2.19667 A20 2.05132 0.00004 -0.00004 0.00000 -0.00004 2.05128 A21 1.88380 0.00002 0.00001 0.00000 0.00001 1.88380 A22 2.19922 -0.00007 0.00001 0.00000 0.00001 2.19922 A23 2.19884 0.00004 -0.00001 0.00000 -0.00001 2.19883 A24 2.02800 0.00002 -0.00001 0.00000 -0.00001 2.02799 A25 1.88722 -0.00003 -0.00001 0.00000 -0.00001 1.88721 A26 2.19651 0.00006 0.00002 0.00000 0.00003 2.19654 A27 2.19921 -0.00004 -0.00002 0.00000 -0.00002 2.19920 A28 2.06271 -0.00003 0.00001 0.00000 0.00001 2.06272 A29 1.88383 0.00004 0.00001 0.00000 0.00001 1.88383 A30 2.19812 0.00004 -0.00002 0.00000 -0.00002 2.19811 A31 2.20123 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2.05732 A50 1.78280 0.00001 0.00006 0.00000 0.00005 1.78285 A51 2.04402 -0.00004 0.00015 0.00000 0.00015 2.04417 A52 2.61353 -0.00005 0.00016 0.00000 0.00016 2.61369 A53 1.48792 0.00005 -0.00010 0.00000 -0.00010 1.48782 A54 2.19773 0.00004 -0.00001 0.00000 -0.00001 2.19772 A55 0.94240 0.00001 -0.00001 0.00000 -0.00001 0.94239 A56 0.94117 0.00002 -0.00001 0.00000 -0.00001 0.94117 A57 2.32684 -0.00001 -0.00006 0.00000 -0.00006 2.32678 A58 1.86310 0.00005 -0.00020 0.00000 -0.00020 1.86290 A59 1.38564 0.00001 -0.00008 0.00000 -0.00008 1.38556 A60 1.49330 -0.00006 0.00012 0.00000 0.00012 1.49341 A61 2.05164 -0.00007 0.00016 0.00000 0.00016 2.05179 A62 1.95923 0.00007 -0.00020 0.00000 -0.00020 1.95903 A63 2.37588 0.00002 0.00005 0.00000 0.00005 2.37593 A64 0.94148 0.00003 0.00000 0.00000 0.00000 0.94148 A65 2.33824 -0.00008 -0.00001 0.00000 -0.00001 2.33823 A66 2.17918 0.00002 -0.00026 0.00000 -0.00026 2.17892 A67 1.61153 0.00001 -0.00024 0.00000 -0.00024 1.61129 A68 1.40224 -0.00006 -0.00006 0.00000 -0.00006 1.40218 A69 1.81212 -0.00011 0.00008 0.00000 0.00008 1.81221 A70 2.42866 0.00009 -0.00007 0.00000 -0.00007 2.42859 A71 1.84865 -0.00001 0.00007 0.00000 0.00007 1.84871 A72 2.65368 -0.00009 0.00007 0.00000 0.00007 2.65374 A73 2.74719 0.00003 -0.00026 0.00000 -0.00026 2.74693 A74 2.17974 0.00001 -0.00024 0.00000 -0.00024 2.17950 A75 1.88818 -0.00004 -0.00014 0.00000 -0.00014 1.88804 A76 2.10214 -0.00009 0.00001 0.00000 0.00001 2.10214 A77 2.12074 0.00003 0.00014 0.00000 0.00014 2.12088 A78 1.44095 0.00002 0.00005 0.00000 0.00005 1.44100 A79 2.60398 0.00007 -0.00003 0.00000 -0.00003 2.60395 A80 2.31290 0.00003 -0.00003 0.00000 -0.00003 2.31288 A81 2.33848 -0.00004 -0.00003 0.00000 -0.00003 2.33846 A82 2.66743 -0.00008 -0.00000 0.00000 -0.00000 2.66743 A83 1.57821 0.00003 0.00009 0.00000 0.00009 1.57830 A84 1.63296 0.00003 0.00000 0.00000 0.00000 1.63296 A85 0.94354 -0.00001 -0.00001 0.00000 -0.00001 0.94353 A86 0.94541 -0.00000 -0.00000 0.00000 -0.00000 0.94541 A87 1.44761 0.00004 -0.00009 0.00000 -0.00009 1.44752 A88 1.43436 -0.00007 0.00008 0.00000 0.00008 1.43444 A89 0.94384 0.00001 -0.00001 0.00000 -0.00001 0.94383 A90 0.94160 0.00001 0.00000 0.00000 0.00000 0.94161 A91 1.29980 0.00002 -0.00001 0.00000 -0.00001 1.29978 A92 1.98756 -0.00009 0.00013 0.00000 0.00013 1.98769 A93 0.94554 -0.00001 -0.00001 0.00000 -0.00001 0.94553 A94 1.76146 0.00002 0.00003 0.00000 0.00003 1.76149 A95 2.27924 -0.00005 -0.00010 0.00000 -0.00010 2.27914 A96 2.24359 0.00003 -0.00003 0.00000 -0.00003 2.24357 A97 1.83157 -0.00001 -0.00021 0.00000 -0.00021 1.83136 A98 2.01261 0.00005 -0.00009 0.00000 -0.00009 2.01251 A99 1.33979 -0.00004 -0.00012 0.00000 -0.00012 1.33967 A100 1.64663 -0.00005 0.00024 0.00000 0.00024 1.64687 A101 3.26802 0.00001 -0.00007 0.00000 -0.00007 3.26795 A102 3.05404 0.00012 -0.00008 0.00000 -0.00008 3.05396 D1 -0.00203 0.00000 -0.00002 0.00000 -0.00002 -0.00205 D2 -3.12432 0.00002 0.00001 0.00000 0.00001 -3.12431 D3 3.10407 -0.00002 -0.00003 0.00000 -0.00003 3.10404 D4 -0.01822 0.00000 0.00000 0.00000 0.00000 -0.01822 D5 -0.00365 -0.00003 -0.00001 0.00000 -0.00001 -0.00366 D6 3.11216 0.00001 -0.00006 0.00000 -0.00006 3.11209 D7 -3.10998 -0.00001 -0.00001 0.00000 -0.00001 -3.10999 D8 0.00582 0.00003 -0.00005 0.00000 -0.00005 0.00577 D9 -2.79405 0.00001 0.00003 0.00000 0.00003 -2.79402 D10 2.78115 0.00002 0.00004 0.00000 0.00004 2.78118 D11 -0.74462 -0.00009 0.00001 0.00000 0.00001 -0.74460 D12 -0.79506 0.00002 -0.00025 0.00000 -0.00025 -0.79531 D13 -1.32789 0.00002 -0.00031 0.00000 -0.00031 -1.32820 D14 -1.87114 -0.00000 -0.00026 0.00000 -0.00026 -1.87140 D15 -1.93858 -0.00009 -0.00008 0.00000 -0.00008 -1.93866 D16 0.42047 0.00005 -0.00030 0.00000 -0.00030 0.42017 D17 2.02497 0.00002 -0.00007 0.00000 -0.00007 2.02489 D18 0.00692 0.00003 0.00005 0.00000 0.00005 0.00698 D19 -3.12881 0.00002 0.00001 0.00000 0.00001 -3.12881 D20 3.12927 0.00001 0.00002 0.00000 0.00002 3.12929 D21 -0.00646 0.00000 -0.00003 0.00000 -0.00003 -0.00649 D22 -2.78636 0.00002 -0.00000 0.00000 -0.00000 -2.78636 D23 2.79219 0.00001 -0.00000 0.00000 -0.00000 2.79219 D24 -0.26185 -0.00010 0.00008 0.00000 0.00008 -0.26177 D25 0.12285 -0.00003 -0.00017 0.00000 -0.00017 0.12268 D26 -0.18909 0.00002 -0.00033 0.00000 -0.00033 -0.18942 D27 -0.75620 0.00000 -0.00028 0.00000 -0.00028 -0.75648 D28 -0.88205 -0.00005 -0.00009 0.00000 -0.00009 -0.88214 D29 1.51377 0.00003 -0.00030 0.00000 -0.00030 1.51346 D30 -2.62370 0.00008 -0.00011 0.00000 -0.00011 -2.62380 D31 -0.00919 -0.00005 -0.00006 0.00000 -0.00006 -0.00925 D32 -3.10454 -0.00001 -0.00002 0.00000 -0.00002 -3.10456 D33 3.12654 -0.00004 -0.00001 0.00000 -0.00001 3.12652 D34 0.03118 0.00000 0.00002 0.00000 0.00002 0.03121 D35 2.78628 0.00000 0.00000 0.00000 0.00000 2.78628 D36 -2.79042 0.00001 -0.00001 0.00000 -0.00001 -2.79042 D37 0.30179 -0.00009 0.00012 0.00000 0.00012 0.30192 D38 1.01494 -0.00008 -0.00005 0.00000 -0.00005 1.01489 D39 0.98289 0.00000 -0.00024 0.00000 -0.00024 0.98265 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-0.00003 0.00163 D95 3.13442 -0.00001 -0.00004 0.00000 -0.00004 3.13438 D96 -3.13893 0.00001 0.00005 0.00000 0.00005 -3.13888 D97 -0.00618 0.00001 0.00005 0.00000 0.00005 -0.00613 D98 0.01247 0.00003 -0.00021 0.00000 -0.00021 0.01225 D99 0.42147 0.00005 -0.00035 0.00000 -0.00035 0.42112 D100 0.95010 0.00007 -0.00027 0.00000 -0.00027 0.94983 D101 0.95749 0.00006 -0.00013 0.00000 -0.00013 0.95736 D102 0.24551 0.00004 0.00002 0.00000 0.00002 0.24553 D103 -2.78550 -0.00006 0.00002 0.00000 0.00002 -2.78548 D104 2.78971 -0.00007 0.00001 0.00000 0.00001 2.78972 D105 -1.51362 -0.00003 -0.00013 0.00000 -0.00013 -1.51374 D106 2.92852 0.00005 -0.00045 0.00000 -0.00045 2.92807 D107 0.00337 0.00001 0.00002 0.00000 0.00002 0.00339 D108 3.11779 0.00001 0.00004 0.00000 0.00004 3.11784 D109 -3.12937 0.00001 0.00002 0.00000 0.00002 -3.12935 D110 -0.01494 0.00001 0.00005 0.00000 0.00005 -0.01490 D111 -0.93641 0.00004 -0.00021 0.00000 -0.00021 -0.93662 D112 -0.79198 0.00005 -0.00036 0.00000 -0.00036 -0.79234 D113 -0.22211 0.00007 -0.00039 0.00000 -0.00039 -0.22250 D114 0.07632 0.00004 -0.00026 0.00000 -0.00026 0.07606 D115 -0.33140 0.00005 -0.00006 0.00000 -0.00006 -0.33146 D116 2.78943 -0.00004 -0.00002 0.00000 -0.00002 2.78942 D117 -2.78870 -0.00006 -0.00001 0.00000 -0.00001 -2.78871 D118 -2.80047 -0.00001 -0.00018 0.00000 -0.00018 -2.80066 D119 1.59369 0.00005 -0.00031 0.00000 -0.00031 1.59338 D120 -2.02610 0.00011 -0.00027 0.00000 -0.00027 -2.02637 D121 -1.90373 0.00005 -0.00033 0.00000 -0.00033 -1.90406 D122 -1.34500 0.00004 -0.00033 0.00000 -0.00033 -1.34534 D123 -0.81370 0.00000 -0.00028 0.00000 -0.00028 -0.81398 D124 -0.78639 -0.00001 -0.00004 0.00000 -0.00004 -0.78644 D125 2.78638 -0.00007 0.00005 0.00000 0.00005 2.78643 D126 -2.78951 -0.00006 0.00004 0.00000 0.00004 -2.78947 D127 2.00587 -0.00004 -0.00007 0.00000 -0.00007 2.00580 D128 0.46023 0.00004 -0.00031 0.00000 -0.00030 0.45993 D129 1.23115 -0.00022 -0.00023 0.00000 -0.00023 1.23092 D130 1.14442 0.00005 0.00020 0.00000 0.00020 1.14462 D131 1.46869 0.00005 0.00034 0.00000 0.00034 1.46903 D132 1.05407 -0.00001 0.00062 0.00000 0.00062 1.05469 D133 0.41475 0.00000 0.00043 0.00000 0.00043 0.41518 D134 0.58360 0.00003 0.00023 0.00000 0.00023 0.58384 D135 -2.47352 0.00007 0.00018 0.00000 0.00018 -2.47333 D136 -3.03268 0.00009 0.00015 0.00000 0.00015 -3.03253 D137 2.91556 0.00007 0.00024 0.00000 0.00024 2.91580 D138 -3.02279 0.00005 0.00030 0.00000 0.00030 -3.02249 D139 -2.40107 0.00007 0.00024 0.00000 0.00024 -2.40082 D140 -1.05011 0.00000 0.00022 0.00000 0.00022 -1.04988 D141 -1.36849 0.00012 -0.00010 0.00000 -0.00010 -1.36859 D142 1.41080 -0.00004 0.00013 0.00000 0.00013 1.41094 D143 -1.28318 0.00011 0.00020 0.00000 0.00020 -1.28297 D144 -0.46054 -0.00002 -0.00024 0.00000 -0.00024 -0.46078 D145 -1.18584 -0.00008 -0.00023 0.00000 -0.00023 -1.18606 D146 -1.45313 -0.00006 -0.00029 0.00000 -0.00029 -1.45342 D147 -1.05333 -0.00003 -0.00031 0.00000 -0.00031 -1.05364 D148 -0.52021 -0.00002 -0.00030 0.00000 -0.00030 -0.52051 D149 2.49833 0.00004 -0.00031 0.00000 -0.00031 2.49802 D150 2.37057 0.00000 -0.00011 0.00000 -0.00011 2.37047 D151 2.95441 -0.00004 0.00004 0.00000 0.00004 2.95444 D152 -2.91930 0.00001 -0.00019 0.00000 -0.00019 -2.91949 D153 3.06992 0.00006 -0.00034 0.00000 -0.00034 3.06958 D154 1.06276 0.00000 -0.00019 0.00000 -0.00019 1.06257 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-4.785765D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4222 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,26) 2.537 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.4259 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.0893 -DE/DX = 0.0 ! ! R7 R(2,26) 2.5259 -DE/DX = 0.0 ! ! R8 R(3,4) 1.42 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0895 -DE/DX = 0.0 ! ! R10 R(3,26) 2.524 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4188 -DE/DX = 0.0001 ! ! R12 R(4,14) 1.0897 -DE/DX = 0.0 ! ! R13 R(4,26) 2.5413 -DE/DX = 0.0001 ! ! R14 R(5,15) 1.0871 -DE/DX = -0.0001 ! ! R15 R(5,26) 2.5435 -DE/DX = 0.0001 ! ! R16 R(6,7) 1.4204 -DE/DX = 0.0 ! ! R17 R(6,10) 1.4218 -DE/DX = 0.0001 ! ! R18 R(6,16) 1.0897 -DE/DX = 0.0 ! ! R19 R(6,26) 2.5362 -DE/DX = 0.0001 ! ! R20 R(7,8) 1.4208 -DE/DX = 0.0 ! ! R21 R(7,17) 1.0902 -DE/DX = 0.0 ! ! R22 R(7,26) 2.541 -DE/DX = 0.0 ! ! R23 R(8,9) 1.4229 -DE/DX = 0.0 ! ! R24 R(8,18) 1.089 -DE/DX = 0.0 ! ! R25 R(8,26) 2.5258 -DE/DX = 0.0 ! ! R26 R(9,10) 1.4215 -DE/DX = 0.0 ! ! R27 R(9,19) 1.0891 -DE/DX = 0.0 ! ! R28 R(9,26) 2.5175 -DE/DX = 0.0001 ! ! R29 R(10,20) 1.0905 -DE/DX = 0.0 ! ! R30 R(10,26) 2.5261 -DE/DX = 0.0002 ! ! R31 R(21,22) 2.0544 -DE/DX = -0.0001 ! ! R32 R(21,26) 2.6355 -DE/DX = 0.0002 ! ! R33 R(22,23) 2.051 -DE/DX = 0.0001 ! ! R34 R(23,24) 2.0523 -DE/DX = 0.0001 ! ! R35 R(24,25) 2.0543 -DE/DX = 0.0 ! ! R36 R(25,26) 2.6306 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.0017 -DE/DX = 0.0 ! ! A2 A(2,1,11) 126.2441 -DE/DX = 0.0 ! ! A3 A(5,1,11) 125.7201 -DE/DX = 0.0 ! ! A4 A(11,1,26) 116.9832 -DE/DX = 0.0 ! ! A5 A(1,2,3) 107.9694 -DE/DX = 0.0 ! ! A6 A(1,2,12) 126.1257 -DE/DX = 0.0 ! ! A7 A(3,2,12) 125.8948 -DE/DX = 0.0 ! ! A8 A(12,2,26) 117.3597 -DE/DX = 0.0 ! ! A9 A(2,3,4) 107.8576 -DE/DX = 0.0 ! ! A10 A(2,3,13) 125.9836 -DE/DX = 0.0 ! ! A11 A(4,3,13) 126.1579 -DE/DX = 0.0 ! ! A12 A(13,3,26) 117.5805 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.1201 -DE/DX = 0.0 ! ! A14 A(3,4,14) 126.2436 -DE/DX = 0.0 ! ! A15 A(5,4,14) 125.5786 -DE/DX = 0.0 ! ! A16 A(14,4,26) 116.8677 -DE/DX = 0.0 ! ! A17 A(1,5,4) 108.0486 -DE/DX = 0.0 ! ! A18 A(1,5,15) 126.0743 -DE/DX = 0.0 ! ! A19 A(4,5,15) 125.859 -DE/DX = 0.0 ! ! A20 A(15,5,26) 117.5317 -DE/DX = 0.0 ! ! A21 A(7,6,10) 107.9337 -DE/DX = 0.0 ! ! A22 A(7,6,16) 126.0058 -DE/DX = -0.0001 ! ! A23 A(10,6,16) 125.9841 -DE/DX = 0.0 ! ! A24 A(16,6,26) 116.1957 -DE/DX = 0.0 ! ! A25 A(6,7,8) 108.1297 -DE/DX = 0.0 ! ! A26 A(6,7,17) 125.851 -DE/DX = 0.0001 ! ! A27 A(8,7,17) 126.0056 -DE/DX = 0.0 ! ! A28 A(17,7,26) 118.1845 -DE/DX = 0.0 ! ! A29 A(7,8,9) 107.9354 -DE/DX = 0.0 ! ! A30 A(7,8,18) 125.9431 -DE/DX = 0.0 ! ! A31 A(9,8,18) 126.1214 -DE/DX = -0.0001 ! ! A32 A(18,8,26) 118.2671 -DE/DX = -0.0001 ! ! A33 A(8,9,10) 107.9475 -DE/DX = 0.0 ! ! A34 A(8,9,19) 125.983 -DE/DX = 0.0001 ! ! A35 A(10,9,19) 126.0674 -DE/DX = -0.0001 ! ! A36 A(19,9,26) 117.6373 -DE/DX = 0.0 ! ! A37 A(6,10,9) 108.0517 -DE/DX = 0.0 ! ! A38 A(6,10,20) 125.8747 -DE/DX = 0.0 ! ! A39 A(9,10,20) 126.0535 -DE/DX = 0.0001 ! ! A40 A(20,10,26) 117.3007 -DE/DX = 0.0 ! ! A41 A(22,21,26) 106.2022 -DE/DX = 0.0002 ! ! A42 A(21,22,23) 106.4825 -DE/DX = -0.0002 ! ! A43 A(22,23,24) 108.5624 -DE/DX = 0.0003 ! ! A44 A(23,24,25) 106.4117 -DE/DX = -0.0001 ! ! A45 A(24,25,26) 104.3567 -DE/DX = 0.0001 ! ! A46 A(1,26,3) 54.0885 -DE/DX = 0.0 ! ! A47 A(1,26,4) 53.8397 -DE/DX = 0.0 ! ! A48 A(1,26,6) 150.313 -DE/DX = 0.0 ! ! A49 A(1,26,7) 117.8802 -DE/DX = 0.0001 ! ! A50 A(1,26,8) 102.1469 -DE/DX = 0.0 ! ! A51 A(1,26,9) 117.1137 -DE/DX = 0.0 ! ! A52 A(1,26,10) 149.7443 -DE/DX = 0.0 ! ! A53 A(1,26,21) 85.2516 -DE/DX = 0.0 ! ! A54 A(1,26,25) 125.9205 -DE/DX = 0.0 ! ! A55 A(2,26,4) 53.9955 -DE/DX = 0.0 ! ! A56 A(2,26,5) 53.9253 -DE/DX = 0.0 ! ! A57 A(2,26,6) 133.3184 -DE/DX = 0.0 ! ! A58 A(2,26,7) 106.7479 -DE/DX = 0.0 ! ! A59 A(2,26,8) 79.3913 -DE/DX = 0.0 ! ! A60 A(2,26,9) 85.5596 -DE/DX = -0.0001 ! ! A61 A(2,26,10) 117.5501 -DE/DX = -0.0001 ! ! A62 A(2,26,21) 112.2556 -DE/DX = 0.0001 ! ! A63 A(2,26,25) 136.128 -DE/DX = 0.0 ! ! A64 A(3,26,5) 53.943 -DE/DX = 0.0 ! ! A65 A(3,26,6) 133.971 -DE/DX = -0.0001 ! ! A66 A(3,26,7) 124.8579 -DE/DX = 0.0 ! ! A67 A(3,26,8) 92.3336 -DE/DX = 0.0 ! ! A68 A(3,26,9) 80.3426 -DE/DX = -0.0001 ! ! A69 A(3,26,10) 103.827 -DE/DX = -0.0001 ! ! A70 A(3,26,21) 139.1518 -DE/DX = 0.0001 ! ! A71 A(3,26,25) 105.9198 -DE/DX = 0.0 ! ! A72 A(4,26,6) 152.0445 -DE/DX = -0.0001 ! ! A73 A(4,26,7) 157.4026 -DE/DX = 0.0 ! ! A74 A(4,26,8) 124.8901 -DE/DX = 0.0 ! ! A75 A(4,26,9) 108.1849 -DE/DX = 0.0 ! ! A76 A(4,26,10) 120.4436 -DE/DX = -0.0001 ! ! A77 A(4,26,21) 121.5093 -DE/DX = 0.0 ! ! A78 A(4,26,25) 82.5603 -DE/DX = 0.0 ! ! A79 A(5,26,7) 149.1971 -DE/DX = 0.0001 ! ! A80 A(5,26,8) 132.5196 -DE/DX = 0.0 ! ! A81 A(5,26,9) 133.9851 -DE/DX = 0.0 ! ! A82 A(5,26,10) 152.8327 -DE/DX = -0.0001 ! ! A83 A(5,26,21) 90.4248 -DE/DX = 0.0 ! ! A84 A(5,26,25) 93.5619 -DE/DX = 0.0 ! ! A85 A(6,26,8) 54.0611 -DE/DX = 0.0 ! ! A86 A(6,26,9) 54.1681 -DE/DX = 0.0 ! ! A87 A(6,26,21) 82.9417 -DE/DX = 0.0 ! ! A88 A(6,26,25) 82.1827 -DE/DX = -0.0001 ! ! A89 A(7,26,9) 54.0783 -DE/DX = 0.0 ! ! A90 A(7,26,10) 53.95 -DE/DX = 0.0 ! ! A91 A(7,26,21) 74.4729 -DE/DX = 0.0 ! ! A92 A(7,26,25) 113.8789 -DE/DX = -0.0001 ! ! A93 A(8,26,10) 54.1754 -DE/DX = 0.0 ! ! A94 A(8,26,21) 100.924 -DE/DX = 0.0 ! ! A95 A(8,26,25) 130.5909 -DE/DX = -0.0001 ! ! A96 A(9,26,21) 128.5485 -DE/DX = 0.0 ! ! A97 A(9,26,25) 104.9412 -DE/DX = 0.0 ! ! A98 A(10,26,21) 115.3138 -DE/DX = 0.0 ! ! A99 A(10,26,25) 76.7643 -DE/DX = 0.0 ! ! A100 A(21,26,25) 94.3447 -DE/DX = 0.0 ! ! A101 L(5,26,6,2,-1) 187.2437 -DE/DX = 0.0 ! ! A102 L(5,26,6,2,-2) 174.9838 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -0.1162 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -179.0103 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 177.8501 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -1.0441 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.2091 -DE/DX = 0.0 ! ! D6 D(2,1,5,15) 178.3133 -DE/DX = 0.0 ! ! D7 D(11,1,5,4) -178.1888 -DE/DX = 0.0 ! ! D8 D(11,1,5,15) 0.3336 -DE/DX = 0.0 ! ! D9 D(11,1,26,3) -160.0873 -DE/DX = 0.0 ! ! D10 D(11,1,26,4) 159.348 -DE/DX = 0.0 ! ! D11 D(11,1,26,6) -42.6634 -DE/DX = -0.0001 ! ! D12 D(11,1,26,7) -45.5539 -DE/DX = 0.0 ! ! D13 D(11,1,26,8) -76.0826 -DE/DX = 0.0 ! ! D14 D(11,1,26,9) -107.2084 -DE/DX = 0.0 ! ! D15 D(11,1,26,10) -111.0722 -DE/DX = -0.0001 ! ! D16 D(11,1,26,21) 24.0912 -DE/DX = 0.0 ! ! D17 D(11,1,26,25) 116.0221 -DE/DX = 0.0 ! ! D18 D(1,2,3,4) 0.3967 -DE/DX = 0.0 ! ! D19 D(1,2,3,13) -179.2677 -DE/DX = 0.0 ! ! D20 D(12,2,3,4) 179.2941 -DE/DX = 0.0 ! ! D21 D(12,2,3,13) -0.3703 -DE/DX = 0.0 ! ! D22 D(12,2,26,4) -159.6464 -DE/DX = 0.0 ! ! D23 D(12,2,26,5) 159.9809 -DE/DX = 0.0 ! ! D24 D(12,2,26,6) -15.0029 -DE/DX = -0.0001 ! ! D25 D(12,2,26,7) 7.0387 -DE/DX = 0.0 ! ! D26 D(12,2,26,8) -10.8338 -DE/DX = 0.0 ! ! D27 D(12,2,26,9) -43.3273 -DE/DX = 0.0 ! ! D28 D(12,2,26,10) -50.5378 -DE/DX = 0.0 ! ! D29 D(12,2,26,21) 86.7325 -DE/DX = 0.0 ! ! D30 D(12,2,26,25) -150.3268 -DE/DX = 0.0001 ! ! D31 D(2,3,4,5) -0.5264 -DE/DX = 0.0 ! ! D32 D(2,3,4,14) -177.877 -DE/DX = 0.0 ! ! D33 D(13,3,4,5) 179.1373 -DE/DX = 0.0 ! ! D34 D(13,3,4,14) 1.7867 -DE/DX = 0.0 ! ! D35 D(13,3,26,1) 159.6423 -DE/DX = 0.0 ! ! D36 D(13,3,26,5) -159.879 -DE/DX = 0.0 ! ! D37 D(13,3,26,6) 17.2915 -DE/DX = -0.0001 ! ! D38 D(13,3,26,7) 58.1516 -DE/DX = -0.0001 ! ! D39 D(13,3,26,8) 56.3155 -DE/DX = 0.0 ! ! D40 D(13,3,26,9) 25.6916 -DE/DX = 0.0 ! ! D41 D(13,3,26,10) 2.703 -DE/DX = 0.0 ! ! D42 D(13,3,26,21) 166.0166 -DE/DX = 0.0001 ! ! D43 D(13,3,26,25) -77.2188 -DE/DX = 0.0001 ! ! D44 D(3,4,5,1) 0.4556 -DE/DX = 0.0 ! ! D45 D(3,4,5,15) -178.0709 -DE/DX = 0.0 ! ! D46 D(14,4,5,1) 177.8284 -DE/DX = 0.0 ! ! D47 D(14,4,5,15) -0.6981 -DE/DX = 0.0 ! ! D48 D(14,4,26,1) -159.2713 -DE/DX = 0.0 ! ! D49 D(14,4,26,2) 160.1474 -DE/DX = 0.0 ! ! D50 D(14,4,26,6) 44.0545 -DE/DX = 0.0 ! ! D51 D(14,4,26,7) 125.123 -DE/DX = -0.0002 ! ! D52 D(14,4,26,8) 121.7928 -DE/DX = 0.0 ! ! D53 D(14,4,26,9) 89.9901 -DE/DX = 0.0 ! ! D54 D(14,4,26,10) 56.4908 -DE/DX = 0.0 ! ! D55 D(14,4,26,21) -103.9015 -DE/DX = 0.0001 ! ! D56 D(14,4,26,25) -13.3535 -DE/DX = 0.0 ! ! D57 D(15,5,26,2) -159.6822 -DE/DX = 0.0 ! ! D58 D(15,5,26,3) 159.4266 -DE/DX = 0.0 ! ! D59 D(15,5,26,7) -101.4023 -DE/DX = 0.0 ! ! D60 D(15,5,26,8) -147.3912 -DE/DX = 0.0 ! ! D61 D(15,5,26,9) 167.0697 -DE/DX = 0.0 ! ! D62 D(15,5,26,10) 119.8878 -DE/DX = 0.0 ! ! D63 D(15,5,26,21) -42.0882 -DE/DX = 0.0 ! ! D64 D(15,5,26,25) 52.2915 -DE/DX = 0.0 ! ! D65 D(10,6,7,8) 0.4676 -DE/DX = 0.0 ! ! D66 D(10,6,7,17) 179.1797 -DE/DX = 0.0 ! ! D67 D(16,6,7,8) -176.4978 -DE/DX = 0.0 ! ! D68 D(16,6,7,17) 2.2142 -DE/DX = 0.0 ! ! D69 D(7,6,10,9) -0.4082 -DE/DX = 0.0 ! ! D70 D(7,6,10,20) -178.8549 -DE/DX = 0.0 ! ! D71 D(16,6,10,9) 176.5581 -DE/DX = 0.0 ! ! D72 D(16,6,10,20) -1.8886 -DE/DX = 0.0 ! ! D73 D(16,6,26,1) 117.9328 -DE/DX = 0.0001 ! ! D74 D(16,6,26,2) 164.6802 -DE/DX = 0.0001 ! ! D75 D(16,6,26,3) -149.3931 -DE/DX = 0.0001 ! ! D76 D(16,6,26,4) -102.2694 -DE/DX = 0.0 ! ! D77 D(16,6,26,8) 159.6168 -DE/DX = -0.0001 ! ! D78 D(16,6,26,9) -159.6251 -DE/DX = -0.0001 ! ! D79 D(16,6,26,21) 50.6144 -DE/DX = 0.0 ! ! D80 D(16,6,26,25) -44.7822 -DE/DX = 0.0 ! ! D81 D(6,7,8,9) -0.3483 -DE/DX = 0.0 ! ! D82 D(6,7,8,18) 179.5949 -DE/DX = 0.0 ! ! D83 D(17,7,8,9) -179.0578 -DE/DX = 0.0 ! ! D84 D(17,7,8,18) 0.8854 -DE/DX = 0.0 ! ! D85 D(17,7,26,1) 55.0095 -DE/DX = 0.0 ! ! D86 D(17,7,26,2) 88.2231 -DE/DX = 0.0 ! ! D87 D(17,7,26,3) 118.8948 -DE/DX = 0.0001 ! ! D88 D(17,7,26,4) 117.2261 -DE/DX = 0.0002 ! ! D89 D(17,7,26,5) 42.3356 -DE/DX = 0.0 ! ! D90 D(17,7,26,9) 159.6903 -DE/DX = -0.0001 ! ! D91 D(17,7,26,10) -159.5437 -DE/DX = -0.0001 ! ! D92 D(17,7,26,21) -20.857 -DE/DX = 0.0 ! ! D93 D(17,7,26,25) -108.736 -DE/DX = 0.0 ! ! D94 D(7,8,9,10) 0.0955 -DE/DX = 0.0 ! ! D95 D(7,8,9,19) 179.5888 -DE/DX = 0.0 ! ! D96 D(18,8,9,10) -179.8475 -DE/DX = 0.0 ! ! D97 D(18,8,9,19) -0.3543 -DE/DX = 0.0 ! ! D98 D(18,8,26,1) 0.7142 -DE/DX = 0.0 ! ! D99 D(18,8,26,2) 24.1483 -DE/DX = 0.0 ! ! D100 D(18,8,26,3) 54.4369 -DE/DX = 0.0001 ! ! D101 D(18,8,26,4) 54.86 -DE/DX = 0.0001 ! ! D102 D(18,8,26,5) 14.0667 -DE/DX = 0.0 ! ! D103 D(18,8,26,6) -159.5975 -DE/DX = -0.0001 ! ! D104 D(18,8,26,10) 159.8385 -DE/DX = -0.0001 ! ! D105 D(18,8,26,21) -86.7239 -DE/DX = 0.0 ! ! D106 D(18,8,26,25) 167.7917 -DE/DX = 0.0 ! ! D107 D(8,9,10,6) 0.1933 -DE/DX = 0.0 ! ! D108 D(8,9,10,20) 178.6365 -DE/DX = 0.0 ! ! D109 D(19,9,10,6) -179.2995 -DE/DX = 0.0 ! ! D110 D(19,9,10,20) -0.8563 -DE/DX = 0.0 ! ! D111 D(19,9,26,1) -53.6524 -DE/DX = 0.0 ! ! D112 D(19,9,26,2) -45.3773 -DE/DX = 0.0 ! ! D113 D(19,9,26,3) -12.7262 -DE/DX = 0.0001 ! ! D114 D(19,9,26,4) 4.3726 -DE/DX = 0.0 ! ! D115 D(19,9,26,5) -18.9879 -DE/DX = 0.0 ! ! D116 D(19,9,26,6) 159.8227 -DE/DX = 0.0 ! ! D117 D(19,9,26,7) -159.781 -DE/DX = -0.0001 ! ! D118 D(19,9,26,21) -160.4552 -DE/DX = 0.0 ! ! D119 D(19,9,26,25) 91.3115 -DE/DX = 0.0001 ! ! D120 D(20,10,26,1) -116.0868 -DE/DX = 0.0001 ! ! D121 D(20,10,26,2) -109.0755 -DE/DX = 0.0001 ! ! D122 D(20,10,26,3) -77.063 -DE/DX = 0.0 ! ! D123 D(20,10,26,4) -46.6217 -DE/DX = 0.0 ! ! D124 D(20,10,26,5) -45.0571 -DE/DX = 0.0 ! ! D125 D(20,10,26,7) 159.6479 -DE/DX = -0.0001 ! ! D126 D(20,10,26,8) -159.8272 -DE/DX = -0.0001 ! ! D127 D(20,10,26,21) 114.9276 -DE/DX = 0.0 ! ! D128 D(20,10,26,25) 26.3693 -DE/DX = 0.0 ! ! D129 D(26,21,22,23) 70.5396 -DE/DX = -0.0002 ! ! D130 D(22,21,26,1) 65.5705 -DE/DX = 0.0001 ! ! D131 D(22,21,26,2) 84.1498 -DE/DX = 0.0 ! ! D132 D(22,21,26,3) 60.3937 -DE/DX = 0.0 ! ! D133 D(22,21,26,4) 23.7636 -DE/DX = 0.0 ! ! D134 D(22,21,26,5) 33.438 -DE/DX = 0.0 ! ! D135 D(22,21,26,6) -141.722 -DE/DX = 0.0001 ! ! D136 D(22,21,26,7) -173.7599 -DE/DX = 0.0001 ! ! D137 D(22,21,26,8) 167.0495 -DE/DX = 0.0001 ! ! D138 D(22,21,26,9) -173.1932 -DE/DX = 0.0001 ! ! D139 D(22,21,26,10) -137.5709 -DE/DX = 0.0001 ! ! D140 D(22,21,26,25) -60.1667 -DE/DX = 0.0 ! ! D141 D(21,22,23,24) -78.4086 -DE/DX = 0.0001 ! ! D142 D(22,23,24,25) 80.833 -DE/DX = 0.0 ! ! D143 D(23,24,25,26) -73.5206 -DE/DX = 0.0001 ! ! D144 D(24,25,26,1) -26.387 -DE/DX = 0.0 ! ! D145 D(24,25,26,2) -67.9434 -DE/DX = -0.0001 ! ! D146 D(24,25,26,3) -83.2581 -DE/DX = -0.0001 ! ! D147 D(24,25,26,4) -60.3514 -DE/DX = 0.0 ! ! D148 D(24,25,26,5) -29.806 -DE/DX = 0.0 ! ! D149 D(24,25,26,6) 143.1436 -DE/DX = 0.0 ! ! D150 D(24,25,26,7) 135.8239 -DE/DX = 0.0 ! ! D151 D(24,25,26,8) 169.2752 -DE/DX = 0.0 ! ! D152 D(24,25,26,9) -167.2633 -DE/DX = 0.0 ! ! D153 D(24,25,26,10) 175.8932 -DE/DX = 0.0001 ! ! D154 D(24,25,26,21) 60.8918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741680 2.007885 -1.586394 2 6 0 -2.046865 2.040597 -1.030588 3 6 0 -1.924817 2.317809 0.362803 4 6 0 -0.543625 2.464101 0.658337 5 6 0 0.187660 2.266766 -0.541406 6 6 0 -1.668587 -2.330425 0.503583 7 6 0 -2.185205 -2.015840 -0.781613 8 6 0 -3.135759 -0.970428 -0.632256 9 6 0 -3.213325 -0.642950 0.750275 10 6 0 -2.308521 -1.485679 1.451459 11 1 0 -0.488201 1.787755 -2.623287 12 1 0 -2.978168 1.865552 -1.567737 13 1 0 -2.746291 2.396996 1.074096 14 1 0 -0.111178 2.648796 1.641316 15 1 0 1.270401 2.284709 -0.637531 16 1 0 -0.881955 -3.053225 0.718435 17 1 0 -1.886332 -2.480885 -1.721284 18 1 0 -3.703154 -0.502833 -1.435535 19 1 0 -3.847765 0.124495 1.191480 20 1 0 -2.117009 -1.469471 2.524894 21 16 0 0.694016 -1.186086 -1.697308 22 16 0 2.480929 -0.174673 -1.629586 23 16 0 3.321277 -0.599367 0.192500 24 16 0 2.398902 0.549677 1.621128 25 16 0 0.638454 -0.402446 2.084112 26 21 0 -0.907690 0.036279 0.001524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418978 0.000000 3 C 2.301137 1.425931 0.000000 4 C 2.299168 2.300337 1.420011 0.000000 5 C 1.422214 2.298598 2.298425 1.418838 0.000000 6 C 4.903886 4.647860 4.657419 4.927166 5.066737 7 C 4.349919 4.066424 4.489767 4.983784 4.901928 8 C 3.938571 3.226551 3.642668 4.492302 4.640344 9 C 4.312306 3.425424 3.252151 4.097501 4.658497 10 C 4.887590 4.320144 3.974786 4.398256 4.927806 11 H 1.089887 2.242777 3.355823 3.351055 2.240640 12 H 2.241090 1.089263 2.245232 3.352710 3.352133 13 H 3.353816 2.246311 1.089509 2.242564 3.351847 14 H 3.350584 3.354975 2.243532 1.089665 2.235962 15 H 2.241750 3.349379 3.348310 2.236548 1.087148 16 H 5.562980 5.510273 5.482886 5.528016 5.570779 17 H 4.634380 4.576749 5.231861 5.649632 5.313544 18 H 3.885459 3.062077 3.788473 4.813483 4.858866 19 H 4.572910 3.442713 3.032337 4.083544 4.886397 20 H 5.557537 4.996693 4.365211 4.629531 5.354732 21 S 3.503566 4.285840 4.835248 4.517154 3.676233 22 S 3.892381 5.076134 5.439916 4.620136 3.521909 23 S 5.144885 6.105923 6.005032 4.953716 4.309627 24 S 4.719938 5.386954 4.837790 3.640117 3.537589 25 S 4.602942 4.783382 4.114979 3.412805 3.771107 26 Sc 2.536980 2.525918 2.523974 2.541311 2.543547 6 7 8 9 10 6 C 0.000000 7 C 1.420418 0.000000 8 C 2.300503 1.420826 0.000000 9 C 2.301009 2.299683 1.422903 0.000000 10 C 1.421823 2.298454 2.300364 1.421450 0.000000 11 H 5.303776 4.554000 4.310608 4.971474 5.534663 12 H 4.859176 4.038809 2.990442 3.423604 4.560123 13 H 4.882155 4.819916 3.795111 3.092613 3.925457 14 H 5.339719 5.650752 5.236030 4.610083 4.685963 15 H 5.589209 5.518758 5.478156 5.531817 5.602534 16 H 1.089675 2.241600 3.352915 3.353465 2.242680 17 H 2.240554 1.090217 2.242439 3.353733 3.351861 18 H 3.352571 2.240752 1.088962 2.244400 3.353464 19 H 3.353901 3.352348 2.243173 1.089104 2.242660 20 H 2.242325 3.352038 3.354771 2.243728 1.090505 21 S 3.425686 3.133193 3.980957 4.642518 4.361160 22 S 5.139666 5.087412 5.759781 6.189310 5.843835 23 S 5.290754 5.768590 6.520063 6.558509 5.836536 24 S 5.107677 5.776597 6.166111 5.803261 5.131403 25 S 3.396706 4.334566 4.684649 4.083278 3.202858 26 Sc 2.536202 2.540973 2.525754 2.517526 2.526064 11 12 13 14 15 11 H 0.000000 12 H 2.705581 0.000000 13 H 4.375018 2.704715 0.000000 14 H 4.366964 4.373914 2.707206 0.000000 15 H 2.698680 4.369361 4.367619 2.689696 0.000000 16 H 5.895527 5.815071 5.771235 5.827422 5.913105 17 H 4.581449 4.484105 5.687478 6.385286 5.818107 18 H 4.122314 2.480389 3.952574 5.683491 5.757035 19 H 5.348416 3.376501 2.528099 4.531725 5.848712 20 H 6.306053 5.349168 4.177365 4.665211 5.964004 21 S 3.331487 4.776423 5.688134 5.147919 3.674475 22 S 3.695173 5.828214 6.422400 5.038829 2.915152 23 S 5.304633 6.989797 6.824279 4.942810 3.634960 24 S 5.280460 6.388526 5.494073 3.272187 3.063558 25 S 5.312809 5.617808 4.507050 3.173026 3.876532 26 Sc 3.183280 3.177372 3.178655 3.185685 3.194981 16 17 18 19 20 16 H 0.000000 17 H 2.699735 0.000000 18 H 4.370726 2.700960 0.000000 19 H 4.372380 4.372576 2.704748 0.000000 20 H 2.701283 4.371063 4.374384 2.704485 0.000000 21 S 3.435943 2.887087 4.457629 5.539900 5.080271 22 S 5.010814 4.939635 6.195824 6.935437 6.330659 23 S 4.895425 5.858487 7.211272 7.274414 5.980977 24 S 4.955782 6.222479 6.905509 6.275844 5.028638 25 S 3.347139 5.017518 5.589950 4.604413 2.987541 26 Sc 3.171697 3.203424 3.189107 3.172983 3.177599 21 22 23 24 25 21 S 0.000000 22 S 2.054411 0.000000 23 S 3.289091 2.050987 0.000000 24 S 4.114793 3.331449 2.052328 0.000000 25 S 3.862164 4.151885 3.288543 2.054281 0.000000 26 Sc 2.635463 3.766664 4.280733 3.717558 2.630630 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819358 2.089826 -1.509853 2 6 0 -2.117499 2.101032 -0.936962 3 6 0 -1.977713 2.319946 0.465113 4 6 0 -0.592712 2.452113 0.749252 5 6 0 0.123308 2.303900 -0.466664 6 6 0 -1.727933 -2.330438 0.409484 7 6 0 -2.259877 -1.962072 -0.855004 8 6 0 -3.206668 -0.922591 -0.650527 9 6 0 -3.266528 -0.652756 0.745273 10 6 0 -2.354590 -1.525020 1.399525 11 1 0 -0.579131 1.912664 -2.558070 12 1 0 -3.055690 1.949619 -1.469284 13 1 0 -2.790173 2.370524 1.189254 14 1 0 -0.147798 2.595261 1.733594 15 1 0 1.204806 2.324478 -0.575432 16 1 0 -0.939972 -3.062519 0.584315 17 1 0 -1.973484 -2.388035 -1.816829 18 1 0 -3.783147 -0.421312 -1.426563 19 1 0 -3.894103 0.096478 1.225840 20 1 0 -2.149768 -1.553674 2.470240 21 16 0 0.609235 -1.098557 -1.771214 22 16 0 2.398626 -0.093053 -1.683788 23 16 0 3.260731 -0.594146 0.108482 24 16 0 2.358145 0.495678 1.594979 25 16 0 0.601895 -0.472676 2.039893 26 21 0 -0.969153 0.054140 -0.003263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4605208 0.2685879 0.2629098 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -161.32604 -88.60505 -88.60039 -88.59965 -88.54047 Alpha occ. eigenvalues -- -88.54042 -17.48432 -14.46617 -14.46584 -14.46528 Alpha occ. eigenvalues -- -10.12355 -10.12339 -10.12252 -10.12213 -10.11965 Alpha occ. eigenvalues -- -10.11840 -10.11768 -10.11758 -10.11709 -10.11101 Alpha occ. eigenvalues -- -7.93805 -7.93297 -7.93232 -7.87685 -7.87674 Alpha occ. eigenvalues -- -5.87899 -5.87446 -5.87408 -5.87346 -5.86924 Alpha occ. eigenvalues -- -5.86857 -5.86665 -5.86139 -5.86075 -5.81916 Alpha occ. eigenvalues -- -5.81907 -5.80849 -5.80840 -5.80806 -5.80792 Alpha occ. eigenvalues -- -2.06488 -1.25024 -1.24819 -1.24797 -0.85861 Alpha occ. eigenvalues -- -0.85120 -0.79028 -0.72883 -0.68453 -0.68415 Alpha occ. eigenvalues -- -0.67891 -0.67615 -0.65358 -0.57064 -0.51186 Alpha occ. eigenvalues -- -0.51116 -0.50632 -0.50269 -0.50145 -0.48798 Alpha occ. eigenvalues -- -0.47943 -0.38301 -0.36859 -0.35549 -0.35355 Alpha occ. eigenvalues -- -0.34907 -0.34746 -0.34239 -0.34171 -0.33696 Alpha occ. eigenvalues -- -0.33602 -0.33237 -0.32818 -0.32792 -0.30684 Alpha occ. eigenvalues -- -0.27499 -0.27233 -0.23545 -0.21306 -0.21213 Alpha occ. eigenvalues -- -0.20923 -0.20670 -0.18710 -0.18511 -0.17696 Alpha occ. eigenvalues -- -0.17276 Alpha virt. eigenvalues -- -0.04313 -0.02782 -0.02059 -0.00754 0.00185 Alpha virt. eigenvalues -- 0.00600 0.01233 0.01889 0.02410 0.02600 Alpha virt. eigenvalues -- 0.05419 0.05694 0.05945 0.06141 0.06534 Alpha virt. eigenvalues -- 0.06912 0.07110 0.07426 0.07758 0.07863 Alpha virt. eigenvalues -- 0.09253 0.10240 0.10386 0.11713 0.14096 Alpha virt. eigenvalues -- 0.14584 0.14797 0.15662 0.15907 0.16892 Alpha virt. eigenvalues -- 0.17530 0.17621 0.18082 0.18940 0.19325 Alpha virt. eigenvalues -- 0.20548 0.20943 0.21600 0.22234 0.22366 Alpha virt. eigenvalues -- 0.22758 0.23552 0.23630 0.24066 0.24106 Alpha virt. eigenvalues -- 0.24473 0.24967 0.25533 0.26546 0.27077 Alpha virt. eigenvalues -- 0.27174 0.27791 0.28149 0.28415 0.29221 Alpha virt. eigenvalues -- 0.29406 0.29879 0.30153 0.30988 0.31996 Alpha virt. eigenvalues -- 0.32981 0.33359 0.33936 0.34199 0.34316 Alpha virt. eigenvalues -- 0.35168 0.35589 0.35747 0.36167 0.37051 Alpha virt. eigenvalues -- 0.37506 0.37766 0.38710 0.40005 0.40381 Alpha virt. eigenvalues -- 0.40646 0.41554 0.41879 0.42112 0.42790 Alpha virt. eigenvalues -- 0.43327 0.43953 0.44506 0.45256 0.45893 Alpha virt. eigenvalues -- 0.46195 0.46580 0.47422 0.47555 0.48150 Alpha virt. eigenvalues -- 0.48526 0.49095 0.49218 0.49674 0.49876 Alpha virt. eigenvalues -- 0.50863 0.52078 0.52423 0.53320 0.53402 Alpha virt. eigenvalues -- 0.53974 0.54699 0.54885 0.55369 0.56530 Alpha virt. eigenvalues -- 0.57006 0.57268 0.57461 0.58623 0.59337 Alpha virt. eigenvalues -- 0.59623 0.59951 0.60270 0.60753 0.61081 Alpha virt. eigenvalues -- 0.61546 0.61642 0.62473 0.63647 0.64014 Alpha virt. eigenvalues -- 0.64297 0.64941 0.65823 0.66395 0.67138 Alpha virt. eigenvalues -- 0.68365 0.68830 0.69901 0.70946 0.71414 Alpha virt. eigenvalues -- 0.71922 0.73681 0.74762 0.76281 0.76723 Alpha virt. eigenvalues -- 0.76901 0.78447 0.79259 0.80093 0.81747 Alpha virt. eigenvalues -- 0.82142 0.82672 0.83386 0.84527 0.85443 Alpha virt. eigenvalues -- 0.86140 0.87732 0.88427 0.89771 0.90535 Alpha virt. eigenvalues -- 0.91479 0.91865 0.92813 0.93432 0.94421 Alpha virt. eigenvalues -- 0.96049 0.97404 0.98124 0.99281 1.00554 Alpha virt. eigenvalues -- 1.00854 1.01889 1.02080 1.03488 1.04339 Alpha virt. eigenvalues -- 1.04990 1.06255 1.07762 1.07929 1.08871 Alpha virt. eigenvalues -- 1.09432 1.09714 1.11171 1.11320 1.11875 Alpha virt. eigenvalues -- 1.12859 1.13462 1.13941 1.14392 1.14995 Alpha virt. eigenvalues -- 1.17880 1.18276 1.19242 1.19511 1.22286 Alpha virt. eigenvalues -- 1.22528 1.23103 1.24456 1.25514 1.25762 Alpha virt. eigenvalues -- 1.26256 1.28005 1.28287 1.30598 1.31956 Alpha virt. eigenvalues -- 1.32722 1.33553 1.33932 1.34690 1.35938 Alpha virt. eigenvalues -- 1.36489 1.36828 1.37769 1.38183 1.38827 Alpha virt. eigenvalues -- 1.39254 1.40787 1.41256 1.41299 1.43007 Alpha virt. eigenvalues -- 1.43396 1.44506 1.44606 1.45602 1.46120 Alpha virt. eigenvalues -- 1.46449 1.47511 1.48496 1.49771 1.49856 Alpha virt. eigenvalues -- 1.50263 1.51567 1.52052 1.52540 1.53409 Alpha virt. eigenvalues -- 1.54171 1.54739 1.56188 1.56384 1.57084 Alpha virt. eigenvalues -- 1.57504 1.59170 1.59930 1.60549 1.61013 Alpha virt. eigenvalues -- 1.62026 1.62811 1.63300 1.63766 1.64865 Alpha virt. eigenvalues -- 1.65355 1.66221 1.66530 1.66773 1.67240 Alpha virt. eigenvalues -- 1.68285 1.68477 1.68935 1.70082 1.70308 Alpha virt. eigenvalues -- 1.71205 1.71745 1.72062 1.72429 1.72745 Alpha virt. eigenvalues -- 1.73229 1.73623 1.74748 1.75205 1.75449 Alpha virt. eigenvalues -- 1.76045 1.76481 1.76657 1.77341 1.78601 Alpha virt. eigenvalues -- 1.80356 1.80567 1.80988 1.81812 1.82247 Alpha virt. eigenvalues -- 1.83985 1.84584 1.85309 1.86639 1.87366 Alpha virt. eigenvalues -- 1.88102 1.88331 1.88850 1.89480 1.90414 Alpha virt. eigenvalues -- 1.90868 1.91079 1.93939 1.95660 1.96587 Alpha virt. eigenvalues -- 1.96722 1.97327 1.97609 1.98576 2.00032 Alpha virt. eigenvalues -- 2.00181 2.01196 2.01630 2.02909 2.03933 Alpha virt. eigenvalues -- 2.04422 2.05771 2.05969 2.06515 2.07086 Alpha virt. eigenvalues -- 2.07757 2.08829 2.08961 2.09935 2.11824 Alpha virt. eigenvalues -- 2.12263 2.12876 2.14061 2.15039 2.15797 Alpha virt. eigenvalues -- 2.16142 2.16597 2.17204 2.18838 2.20024 Alpha virt. eigenvalues -- 2.20607 2.22997 2.23519 2.23993 2.24687 Alpha virt. eigenvalues -- 2.26148 2.27190 2.27532 2.29565 2.30497 Alpha virt. eigenvalues -- 2.30915 2.32140 2.33005 2.37101 2.37651 Alpha virt. eigenvalues -- 2.39622 2.40208 2.41399 2.42028 2.43511 Alpha virt. eigenvalues -- 2.44945 2.46190 2.46521 2.47645 2.47801 Alpha virt. eigenvalues -- 2.50653 2.51384 2.54235 2.55404 2.56953 Alpha virt. eigenvalues -- 2.60199 2.60286 2.60880 2.62099 2.62740 Alpha virt. eigenvalues -- 2.63067 2.63986 2.64312 2.65782 2.66577 Alpha virt. eigenvalues -- 2.66940 2.68382 2.68837 2.70353 2.71225 Alpha virt. eigenvalues -- 2.73498 2.73722 2.74994 2.75836 2.77689 Alpha virt. eigenvalues -- 2.79391 2.81599 2.82483 2.85224 2.86869 Alpha virt. eigenvalues -- 2.88160 2.90280 2.93149 2.94193 2.94762 Alpha virt. eigenvalues -- 2.96700 2.97483 2.97642 2.98091 2.99525 Alpha virt. eigenvalues -- 2.99907 3.00500 3.01309 3.01753 3.02450 Alpha virt. eigenvalues -- 3.04210 3.04752 3.05721 3.08470 3.09746 Alpha virt. eigenvalues -- 3.17560 3.18324 3.19687 3.24742 3.26224 Alpha virt. eigenvalues -- 3.26559 3.28161 3.28874 3.30532 3.30775 Alpha virt. eigenvalues -- 3.32423 3.32935 3.33577 3.35185 3.36178 Alpha virt. eigenvalues -- 3.37564 3.38283 3.38596 3.39538 3.39961 Alpha virt. eigenvalues -- 3.40531 3.41977 3.43258 3.44813 3.44958 Alpha virt. eigenvalues -- 3.46619 3.46868 3.47561 3.48410 3.49105 Alpha virt. eigenvalues -- 3.49628 3.50147 3.52005 3.52415 3.53160 Alpha virt. eigenvalues -- 3.54230 3.56668 3.57326 3.57677 3.58490 Alpha virt. eigenvalues -- 3.59328 3.59773 3.60160 3.61467 3.61889 Alpha virt. eigenvalues -- 3.62449 3.63145 3.63480 3.64337 3.64903 Alpha virt. eigenvalues -- 3.66966 3.67825 3.69293 3.69640 3.71288 Alpha virt. eigenvalues -- 3.71826 3.72186 3.73069 3.73958 3.76546 Alpha virt. eigenvalues -- 3.77509 3.77849 3.78453 3.81398 3.83260 Alpha virt. eigenvalues -- 3.83865 3.84393 3.84891 3.88701 3.90010 Alpha virt. eigenvalues -- 3.91363 3.92010 3.93997 3.95031 3.97376 Alpha virt. eigenvalues -- 3.97918 3.98459 4.02693 4.03933 4.05513 Alpha virt. eigenvalues -- 4.05839 4.08399 4.08890 4.10587 4.11698 Alpha virt. eigenvalues -- 4.18136 4.18611 4.18949 4.19763 4.20384 Alpha virt. eigenvalues -- 4.21512 4.21610 4.23082 4.23347 4.25713 Alpha virt. eigenvalues -- 4.25873 4.26345 4.33098 4.33901 4.39022 Alpha virt. eigenvalues -- 4.47195 4.48835 4.50655 4.51172 4.51460 Alpha virt. eigenvalues -- 4.51833 4.52235 4.53679 4.54528 4.55650 Alpha virt. eigenvalues -- 4.55963 4.56934 4.57627 4.58233 4.58858 Alpha virt. eigenvalues -- 4.59600 4.60221 4.65674 4.66814 4.67469 Alpha virt. eigenvalues -- 4.67582 4.69615 4.70020 4.73813 4.74414 Alpha virt. eigenvalues -- 4.75104 4.75339 4.76129 4.78071 4.79306 Alpha virt. eigenvalues -- 4.83245 4.87572 4.88812 4.89541 4.90026 Alpha virt. eigenvalues -- 4.90452 4.91795 4.93451 4.95254 5.01182 Alpha virt. eigenvalues -- 5.06798 5.08501 5.09112 5.15204 5.15598 Alpha virt. eigenvalues -- 5.16359 5.17113 5.17484 5.18134 5.19245 Alpha virt. eigenvalues -- 5.23052 5.23750 5.24076 5.25190 5.26160 Alpha virt. eigenvalues -- 5.26618 5.27381 5.28788 5.30565 5.60090 Alpha virt. eigenvalues -- 5.60330 5.60375 5.61687 5.62738 5.62960 Alpha virt. eigenvalues -- 5.63119 5.64346 5.67717 5.68452 5.68692 Alpha virt. eigenvalues -- 5.70024 5.72995 5.73482 5.73634 5.74632 Alpha virt. eigenvalues -- 5.75889 5.76518 5.83770 5.87702 6.08793 Alpha virt. eigenvalues -- 6.09421 6.10797 6.12108 6.28113 6.29139 Alpha virt. eigenvalues -- 6.30077 6.31686 6.36156 6.36952 6.37686 Alpha virt. eigenvalues -- 6.39264 6.93692 6.94755 6.97570 6.99108 Alpha virt. eigenvalues -- 7.00534 7.00743 7.01347 7.04347 7.04963 Alpha virt. eigenvalues -- 7.05421 7.06465 7.06847 7.07391 7.08132 Alpha virt. eigenvalues -- 7.09500 7.10563 7.11447 7.12319 7.13609 Alpha virt. eigenvalues -- 7.14004 7.15130 7.18009 7.19482 7.23133 Alpha virt. eigenvalues -- 7.25238 7.27203 7.27285 9.17657 9.20794 Alpha virt. eigenvalues -- 9.28430 9.30601 9.31515 9.33085 9.34272 Alpha virt. eigenvalues -- 9.42291 9.47081 9.62432 9.67223 9.67895 Alpha virt. eigenvalues -- 9.72602 9.75090 9.87278 19.15158 19.23162 Alpha virt. eigenvalues -- 19.27378 19.37882 19.47994 23.30539 23.35653 Alpha virt. eigenvalues -- 23.46627 23.47511 23.49505 23.52495 23.87889 Alpha virt. eigenvalues -- 23.88384 23.90830 23.92444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126222 0.353599 0.044552 -0.152866 0.404642 0.001362 2 C 0.353599 5.150262 0.319520 0.048068 -0.038651 -0.000360 3 C 0.044552 0.319520 5.225015 0.298744 -0.075401 -0.000226 4 C -0.152866 0.048068 0.298744 5.140638 0.459752 0.001432 5 C 0.404642 -0.038651 -0.075401 0.459752 5.165022 -0.003367 6 C 0.001362 -0.000360 -0.000226 0.001432 -0.003367 5.116226 7 C -0.003407 0.000348 -0.000345 -0.002292 0.000930 0.385293 8 C -0.004891 0.007512 -0.006569 -0.005088 0.004024 -0.067368 9 C -0.002932 -0.007900 0.012290 -0.007214 0.002660 -0.061024 10 C -0.001994 0.000937 -0.003564 -0.000159 -0.000586 0.396799 11 H 0.415734 -0.030567 0.006692 0.004143 -0.035367 0.000195 12 H -0.038898 0.423637 -0.043403 0.014114 0.005516 -0.000049 13 H 0.014150 -0.036187 0.410866 -0.032841 0.002475 0.000179 14 H 0.004833 0.008607 -0.033725 0.418769 -0.042572 0.000092 15 H -0.033593 0.006982 0.012769 -0.045560 0.397468 -0.000271 16 H 0.000082 0.000035 0.000011 0.000074 -0.000277 0.432369 17 H -0.000747 -0.000506 0.000259 0.000010 0.000035 -0.029606 18 H -0.002503 0.001606 -0.003072 0.000597 0.000184 0.002379 19 H 0.000427 -0.001116 -0.003806 0.000106 -0.000052 0.001433 20 H 0.000006 0.000269 -0.000825 -0.000760 0.000084 -0.034670 21 S 0.013242 -0.015122 -0.005366 0.004095 -0.020014 0.012271 22 S 0.002433 0.001739 0.000649 0.001689 -0.048283 0.003190 23 S 0.000322 0.000072 -0.000787 0.000309 0.005860 -0.000475 24 S 0.004161 -0.000308 0.005635 -0.013751 -0.034371 0.002678 25 S -0.005650 0.002763 -0.031496 0.005479 -0.007259 0.008782 26 Sc 0.065385 0.043073 0.023690 0.073666 -0.033921 0.025561 7 8 9 10 11 12 1 C -0.003407 -0.004891 -0.002932 -0.001994 0.415734 -0.038898 2 C 0.000348 0.007512 -0.007900 0.000937 -0.030567 0.423637 3 C -0.000345 -0.006569 0.012290 -0.003564 0.006692 -0.043403 4 C -0.002292 -0.005088 -0.007214 -0.000159 0.004143 0.014114 5 C 0.000930 0.004024 0.002660 -0.000586 -0.035367 0.005516 6 C 0.385293 -0.067368 -0.061024 0.396799 0.000195 -0.000049 7 C 5.114311 0.406843 -0.026915 -0.042117 -0.000925 -0.000938 8 C 0.406843 5.011290 0.446510 -0.035330 -0.000562 -0.004629 9 C -0.026915 0.446510 5.013448 0.442424 -0.000177 -0.000603 10 C -0.042117 -0.035330 0.442424 5.057863 0.000125 0.000624 11 H -0.000925 -0.000562 -0.000177 0.000125 0.533251 0.000280 12 H -0.000938 -0.004629 -0.000603 0.000624 0.000280 0.545019 13 H 0.000101 -0.000389 0.000389 -0.002909 -0.000323 -0.001740 14 H 0.000133 -0.000196 -0.000116 -0.000774 -0.000427 -0.000364 15 H 0.000077 0.000192 0.000064 0.000093 -0.001416 -0.000510 16 H -0.036692 0.005091 0.004160 -0.034703 0.000004 0.000004 17 H 0.415522 -0.030592 0.006810 0.003443 -0.000068 -0.000223 18 H -0.015719 0.387864 -0.015531 0.004693 -0.000083 -0.000085 19 H 0.007665 -0.027751 0.402308 -0.017391 -0.000006 0.000190 20 H 0.003357 0.006965 -0.031440 0.423058 0.000002 0.000012 21 S -0.064329 0.002735 0.002425 -0.008636 0.002200 -0.000502 22 S -0.000918 0.000703 -0.000506 -0.000169 -0.000069 -0.000028 23 S 0.000079 -0.000146 -0.000005 0.000048 0.000110 0.000006 24 S 0.000108 -0.000653 0.000620 -0.000591 -0.000184 -0.000004 25 S -0.009435 0.001009 0.001184 -0.046941 0.000119 0.000231 26 Sc 0.031316 0.052037 0.042159 0.031573 0.003115 -0.006052 13 14 15 16 17 18 1 C 0.014150 0.004833 -0.033593 0.000082 -0.000747 -0.002503 2 C -0.036187 0.008607 0.006982 0.000035 -0.000506 0.001606 3 C 0.410866 -0.033725 0.012769 0.000011 0.000259 -0.003072 4 C -0.032841 0.418769 -0.045560 0.000074 0.000010 0.000597 5 C 0.002475 -0.042572 0.397468 -0.000277 0.000035 0.000184 6 C 0.000179 0.000092 -0.000271 0.432369 -0.029606 0.002379 7 C 0.000101 0.000133 0.000077 -0.036692 0.415522 -0.015719 8 C -0.000389 -0.000196 0.000192 0.005091 -0.030592 0.387864 9 C 0.000389 -0.000116 0.000064 0.004160 0.006810 -0.015531 10 C -0.002909 -0.000774 0.000093 -0.034703 0.003443 0.004693 11 H -0.000323 -0.000427 -0.001416 0.000004 -0.000068 -0.000083 12 H -0.001740 -0.000364 -0.000510 0.000004 -0.000223 -0.000085 13 H 0.546557 -0.000569 -0.000509 0.000005 0.000007 -0.000145 14 H -0.000569 0.549426 -0.000992 0.000003 0.000002 -0.000000 15 H -0.000509 -0.000992 0.556051 -0.000014 0.000009 -0.000001 16 H 0.000005 0.000003 -0.000014 0.533115 -0.000214 -0.000329 17 H 0.000007 0.000002 0.000009 -0.000214 0.527970 -0.000121 18 H -0.000145 -0.000000 -0.000001 -0.000329 -0.000121 0.530543 19 H 0.000021 -0.000076 -0.000010 -0.000352 -0.000335 0.001194 20 H -0.000334 -0.000051 0.000010 0.000180 -0.000402 -0.000319 21 S 0.000221 0.000034 -0.010625 -0.004374 0.003602 -0.000324 22 S -0.000002 -0.000190 0.021176 0.000155 0.000326 -0.000004 23 S -0.000000 0.000228 -0.001195 -0.000319 0.000007 0.000001 24 S -0.000017 0.002666 0.015422 0.000182 -0.000020 -0.000000 25 S -0.002116 0.006700 -0.004772 -0.003741 0.000025 0.000119 26 Sc -0.005193 0.002925 0.005664 -0.009655 -0.004298 0.001435 19 20 21 22 23 24 1 C 0.000427 0.000006 0.013242 0.002433 0.000322 0.004161 2 C -0.001116 0.000269 -0.015122 0.001739 0.000072 -0.000308 3 C -0.003806 -0.000825 -0.005366 0.000649 -0.000787 0.005635 4 C 0.000106 -0.000760 0.004095 0.001689 0.000309 -0.013751 5 C -0.000052 0.000084 -0.020014 -0.048283 0.005860 -0.034371 6 C 0.001433 -0.034670 0.012271 0.003190 -0.000475 0.002678 7 C 0.007665 0.003357 -0.064329 -0.000918 0.000079 0.000108 8 C -0.027751 0.006965 0.002735 0.000703 -0.000146 -0.000653 9 C 0.402308 -0.031440 0.002425 -0.000506 -0.000005 0.000620 10 C -0.017391 0.423058 -0.008636 -0.000169 0.000048 -0.000591 11 H -0.000006 0.000002 0.002200 -0.000069 0.000110 -0.000184 12 H 0.000190 0.000012 -0.000502 -0.000028 0.000006 -0.000004 13 H 0.000021 -0.000334 0.000221 -0.000002 -0.000000 -0.000017 14 H -0.000076 -0.000051 0.000034 -0.000190 0.000228 0.002666 15 H -0.000010 0.000010 -0.010625 0.021176 -0.001195 0.015422 16 H -0.000352 0.000180 -0.004374 0.000155 -0.000319 0.000182 17 H -0.000335 -0.000402 0.003602 0.000326 0.000007 -0.000020 18 H 0.001194 -0.000319 -0.000324 -0.000004 0.000001 -0.000000 19 H 0.530973 -0.000380 0.000099 -0.000001 0.000002 -0.000001 20 H -0.000380 0.526791 0.000053 -0.000012 -0.000009 0.000324 21 S 0.000099 0.000053 16.159687 0.181204 -0.065210 0.006537 22 S -0.000001 -0.000012 0.181204 15.818867 0.241381 -0.072841 23 S 0.000002 -0.000009 -0.065210 0.241381 15.807340 0.240726 24 S -0.000001 0.000324 0.006537 -0.072841 0.240726 15.809319 25 S -0.000131 0.000395 -0.019774 0.006436 -0.064937 0.186830 26 Sc -0.002776 -0.004427 0.267454 -0.038985 -0.050162 -0.039857 25 26 1 C -0.005650 0.065385 2 C 0.002763 0.043073 3 C -0.031496 0.023690 4 C 0.005479 0.073666 5 C -0.007259 -0.033921 6 C 0.008782 0.025561 7 C -0.009435 0.031316 8 C 0.001009 0.052037 9 C 0.001184 0.042159 10 C -0.046941 0.031573 11 H 0.000119 0.003115 12 H 0.000231 -0.006052 13 H -0.002116 -0.005193 14 H 0.006700 0.002925 15 H -0.004772 0.005664 16 H -0.003741 -0.009655 17 H 0.000025 -0.004298 18 H 0.000119 0.001435 19 H -0.000131 -0.002776 20 H 0.000395 -0.004427 21 S -0.019774 0.267454 22 S 0.006436 -0.038985 23 S -0.064937 -0.050162 24 S 0.186830 -0.039857 25 S 16.174814 0.254592 26 Sc 0.254592 19.270759 Mulliken charges: 1 1 C -0.203669 2 C -0.238311 3 C -0.152106 4 C -0.211153 5 C -0.108531 6 C -0.192827 7 C -0.162050 8 C -0.148613 9 C -0.223089 10 C -0.165817 11 H 0.104204 12 H 0.108394 13 H 0.108303 14 H 0.085634 15 H 0.083492 16 H 0.115201 17 H 0.109106 18 H 0.107623 19 H 0.109768 20 H 0.112123 21 S -0.441583 22 S -0.117941 23 S -0.113246 24 S -0.112612 25 S -0.453224 26 Sc 1.000922 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099465 2 C -0.129917 3 C -0.043803 4 C -0.125518 5 C -0.025039 6 C -0.077625 7 C -0.052944 8 C -0.040990 9 C -0.113322 10 C -0.053694 21 S -0.441583 22 S -0.117941 23 S -0.113246 24 S -0.112612 25 S -0.453224 26 Sc 1.000922 Electronic spatial extent (au): = 4968.8598 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9251 Y= 2.6210 Z= -0.4292 Tot= 6.4931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -165.3131 YY= -166.7617 ZZ= -164.5894 XY= 0.0898 XZ= 0.0476 YZ= 0.1263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2417 YY= -1.2070 ZZ= 0.9653 XY= 0.0898 XZ= 0.0476 YZ= 0.1263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.6668 YYY= -23.6849 ZZZ= -8.4676 XYY= 21.7735 XXY= 30.1103 XXZ= -4.4964 XZZ= -26.1008 YZZ= 15.0829 YYZ= 9.1152 XYZ= -7.6596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3997.1768 YYYY= -2023.5384 ZZZZ= -1733.1880 XXXY= -102.5971 XXXZ= 16.2033 YYYX= 15.1632 YYYZ= 27.0650 ZZZX= -5.5579 ZZZY= -5.6869 XXYY= -1021.2239 XXZZ= -921.6475 YYZZ= -594.5469 XXYZ= 10.7534 YYXZ= 1.6104 ZZXY= 11.2236 N-N= 2.147844473132D+03 E-N=-1.174549301828D+04 KE= 3.129142886996D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-14-9\FOpt\RMN15L\def2TZVPP\C10H10S5Sc1(1-)\RZEPA\14-Feb-2 026\0\\# opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l\ \CYPTIS10\\-1,1\C,-0.7416795372,2.0078845962,-1.5863939156\C,-2.046864 8346,2.0405966333,-1.0305876794\C,-1.9248165934,2.3178091524,0.3628025 703\C,-0.5436253751,2.4641005233,0.6583370208\C,0.1876602871,2.2667656 398,-0.5414058283\C,-1.6685872496,-2.3304252289,0.5035829659\C,-2.1852 048367,-2.0158398259,-0.7816134529\C,-3.135759008,-0.9704283225,-0.632 2561102\C,-3.2133254584,-0.6429504931,0.7502754535\C,-2.3085210336,-1. 4856793499,1.4514589292\H,-0.4882013961,1.7877554648,-2.6232866099\H,- 2.9781676313,1.865551809,-1.5677367909\H,-2.7462910125,2.39699579,1.07 40964204\H,-0.1111779004,2.6487959373,1.641316002\H,1.270401441,2.2847 087401,-0.6375307257\H,-0.8819549602,-3.0532249541,0.7184346055\H,-1.8 863315041,-2.4808854815,-1.7212837289\H,-3.7031540183,-0.5028334676,-1 .4355346375\H,-3.8477649834,0.1244949054,1.1914804013\H,-2.1170088288, -1.4694713462,2.5248937922\S,0.6940155139,-1.1860862703,-1.6973079712\ S,2.4809293253,-0.1746734753,-1.6295864679\S,3.3212768053,-0.599366642 2,0.1925004199\S,2.3989018732,0.5496766599,1.6211276554\S,0.6384535279 ,-0.4024464833,2.0841118079\Sc,-0.9076896122,0.0362794891,0.0015238738 \\Version=ES64L-G16RevC.01\State=1-A\HF=-3138.691556\RMSD=5.506e-09\RM SF=2.105e-04\Dipole=-2.3300988,1.0191843,-0.2404261\Quadrupole=0.17870 14,-0.8865344,0.707833,0.0680179,0.0257266,0.1614991\PG=C01 [X(C10H10S 5Sc1)]\\@ The archive entry for this job was punched. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 258 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 258 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 258 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 454 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 454 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 454 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 774 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 26 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 72 to matrix element file. Write BOND TYPES from file 0 offset 0 length 72 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 104 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 26 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 26 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 26 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 26 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 26 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 26 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 26 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 26 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 78 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 78 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 4108 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 1168 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 292 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 292 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 292 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 584 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 262450 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 262450 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 262450 length 262450 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 262450 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 524176 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 787350 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 724 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 524176 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 262450 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 262450 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 262450 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 262450 to matrix element file. No 2e integrals to process. Job cpu time: 3 days 18 hours 57 minutes 34.8 seconds. Elapsed time: 0 days 0 hours 43 minutes 31.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 48 Scr= 16 Normal termination of Gaussian 16 at Sat Feb 14 17:43:46 2026. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-72,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" -------- CYPTIS10 -------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.7416795372,2.0078845962,-1.5863939156 C,0,-2.0468648346,2.0405966333,-1.0305876794 C,0,-1.9248165934,2.3178091524,0.3628025703 C,0,-0.5436253751,2.4641005233,0.6583370208 C,0,0.1876602871,2.2667656398,-0.5414058283 C,0,-1.6685872496,-2.3304252289,0.5035829659 C,0,-2.1852048367,-2.0158398259,-0.7816134529 C,0,-3.135759008,-0.9704283225,-0.6322561102 C,0,-3.2133254584,-0.6429504931,0.7502754535 C,0,-2.3085210336,-1.4856793499,1.4514589292 H,0,-0.4882013961,1.7877554648,-2.6232866099 H,0,-2.9781676313,1.865551809,-1.5677367909 H,0,-2.7462910125,2.39699579,1.0740964204 H,0,-0.1111779004,2.6487959373,1.641316002 H,0,1.270401441,2.2847087401,-0.6375307257 H,0,-0.8819549602,-3.0532249541,0.7184346055 H,0,-1.8863315041,-2.4808854815,-1.7212837289 H,0,-3.7031540183,-0.5028334676,-1.4355346375 H,0,-3.8477649834,0.1244949054,1.1914804013 H,0,-2.1170088288,-1.4694713462,2.5248937922 S,0,0.6940155139,-1.1860862703,-1.6973079712 S,0,2.4809293253,-0.1746734753,-1.6295864679 S,0,3.3212768053,-0.5993666422,0.1925004199 S,0,2.3989018732,0.5496766599,1.6211276554 S,0,0.6384535279,-0.4024464833,2.0841118079 Sc,0,-0.9076896122,0.0362794891,0.0015238738 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4222 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(1,26) 2.537 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4259 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(2,26) 2.5259 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.42 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(3,26) 2.524 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4188 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(4,26) 2.5413 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(5,26) 2.5435 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.4204 calculate D2E/DX2 analytically ! ! R17 R(6,10) 1.4218 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(6,26) 2.5362 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.4208 calculate D2E/DX2 analytically ! ! R21 R(7,17) 1.0902 calculate D2E/DX2 analytically ! ! R22 R(7,26) 2.541 calculate D2E/DX2 analytically ! ! R23 R(8,9) 1.4229 calculate D2E/DX2 analytically ! ! R24 R(8,18) 1.089 calculate D2E/DX2 analytically ! ! R25 R(8,26) 2.5258 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.4215 calculate D2E/DX2 analytically ! ! R27 R(9,19) 1.0891 calculate D2E/DX2 analytically ! ! R28 R(9,26) 2.5175 calculate D2E/DX2 analytically ! ! R29 R(10,20) 1.0905 calculate D2E/DX2 analytically ! ! R30 R(10,26) 2.5261 calculate D2E/DX2 analytically ! ! R31 R(21,22) 2.0544 calculate D2E/DX2 analytically ! ! R32 R(21,26) 2.6355 calculate D2E/DX2 analytically ! ! R33 R(22,23) 2.051 calculate D2E/DX2 analytically ! ! R34 R(23,24) 2.0523 calculate D2E/DX2 analytically ! ! R35 R(24,25) 2.0543 calculate D2E/DX2 analytically ! ! R36 R(25,26) 2.6306 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.0017 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 126.2441 calculate D2E/DX2 analytically ! ! A3 A(5,1,11) 125.7201 calculate D2E/DX2 analytically ! ! A4 A(11,1,26) 116.9832 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 107.9694 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 126.1257 calculate D2E/DX2 analytically ! ! A7 A(3,2,12) 125.8948 calculate D2E/DX2 analytically ! ! A8 A(12,2,26) 117.3597 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 107.8576 calculate D2E/DX2 analytically ! ! A10 A(2,3,13) 125.9836 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 126.1579 calculate D2E/DX2 analytically ! ! A12 A(13,3,26) 117.5805 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.1201 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 126.2436 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 125.5786 calculate D2E/DX2 analytically ! ! A16 A(14,4,26) 116.8677 calculate D2E/DX2 analytically ! ! A17 A(1,5,4) 108.0486 calculate D2E/DX2 analytically ! ! A18 A(1,5,15) 126.0743 calculate D2E/DX2 analytically ! ! A19 A(4,5,15) 125.859 calculate D2E/DX2 analytically ! ! A20 A(15,5,26) 117.5317 calculate D2E/DX2 analytically ! ! A21 A(7,6,10) 107.9337 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 126.0058 calculate D2E/DX2 analytically ! ! A23 A(10,6,16) 125.9841 calculate D2E/DX2 analytically ! ! A24 A(16,6,26) 116.1957 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 108.1297 calculate D2E/DX2 analytically ! ! A26 A(6,7,17) 125.851 calculate D2E/DX2 analytically ! ! A27 A(8,7,17) 126.0056 calculate D2E/DX2 analytically ! ! A28 A(17,7,26) 118.1845 calculate D2E/DX2 analytically ! ! A29 A(7,8,9) 107.9354 calculate D2E/DX2 analytically ! ! A30 A(7,8,18) 125.9431 calculate D2E/DX2 analytically ! ! A31 A(9,8,18) 126.1214 calculate D2E/DX2 analytically ! ! A32 A(18,8,26) 118.2671 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 107.9475 calculate D2E/DX2 analytically ! ! A34 A(8,9,19) 125.983 calculate D2E/DX2 analytically ! ! A35 A(10,9,19) 126.0674 calculate D2E/DX2 analytically ! ! A36 A(19,9,26) 117.6373 calculate D2E/DX2 analytically ! ! A37 A(6,10,9) 108.0517 calculate D2E/DX2 analytically ! ! A38 A(6,10,20) 125.8747 calculate D2E/DX2 analytically ! ! A39 A(9,10,20) 126.0535 calculate D2E/DX2 analytically ! ! A40 A(20,10,26) 117.3007 calculate D2E/DX2 analytically ! ! A41 A(22,21,26) 106.2022 calculate D2E/DX2 analytically ! ! A42 A(21,22,23) 106.4825 calculate D2E/DX2 analytically ! ! A43 A(22,23,24) 108.5624 calculate D2E/DX2 analytically ! ! A44 A(23,24,25) 106.4117 calculate D2E/DX2 analytically ! ! A45 A(24,25,26) 104.3567 calculate D2E/DX2 analytically ! ! A46 A(1,26,3) 54.0885 calculate D2E/DX2 analytically ! ! A47 A(1,26,4) 53.8397 calculate D2E/DX2 analytically ! ! A48 A(1,26,6) 150.313 calculate D2E/DX2 analytically ! ! A49 A(1,26,7) 117.8802 calculate D2E/DX2 analytically ! ! A50 A(1,26,8) 102.1469 calculate D2E/DX2 analytically ! ! A51 A(1,26,9) 117.1137 calculate D2E/DX2 analytically ! ! A52 A(1,26,10) 149.7443 calculate D2E/DX2 analytically ! ! A53 A(1,26,21) 85.2516 calculate D2E/DX2 analytically ! ! A54 A(1,26,25) 125.9205 calculate D2E/DX2 analytically ! ! A55 A(2,26,4) 53.9955 calculate D2E/DX2 analytically ! ! A56 A(2,26,5) 53.9253 calculate D2E/DX2 analytically ! ! A57 A(2,26,6) 133.3184 calculate D2E/DX2 analytically ! ! A58 A(2,26,7) 106.7479 calculate D2E/DX2 analytically ! ! A59 A(2,26,8) 79.3913 calculate D2E/DX2 analytically ! ! A60 A(2,26,9) 85.5596 calculate D2E/DX2 analytically ! ! A61 A(2,26,10) 117.5501 calculate D2E/DX2 analytically ! ! A62 A(2,26,21) 112.2556 calculate D2E/DX2 analytically ! ! A63 A(2,26,25) 136.128 calculate D2E/DX2 analytically ! ! A64 A(3,26,5) 53.943 calculate D2E/DX2 analytically ! ! A65 A(3,26,6) 133.971 calculate D2E/DX2 analytically ! ! A66 A(3,26,7) 124.8579 calculate D2E/DX2 analytically ! ! A67 A(3,26,8) 92.3336 calculate D2E/DX2 analytically ! ! A68 A(3,26,9) 80.3426 calculate D2E/DX2 analytically ! ! A69 A(3,26,10) 103.827 calculate D2E/DX2 analytically ! ! A70 A(3,26,21) 139.1518 calculate D2E/DX2 analytically ! ! A71 A(3,26,25) 105.9198 calculate D2E/DX2 analytically ! ! A72 A(4,26,6) 152.0445 calculate D2E/DX2 analytically ! ! A73 A(4,26,7) 157.4026 calculate D2E/DX2 analytically ! ! A74 A(4,26,8) 124.8901 calculate D2E/DX2 analytically ! ! A75 A(4,26,9) 108.1849 calculate D2E/DX2 analytically ! ! A76 A(4,26,10) 120.4436 calculate D2E/DX2 analytically ! ! A77 A(4,26,21) 121.5093 calculate D2E/DX2 analytically ! ! A78 A(4,26,25) 82.5603 calculate D2E/DX2 analytically ! ! A79 A(5,26,7) 149.1971 calculate D2E/DX2 analytically ! ! A80 A(5,26,8) 132.5196 calculate D2E/DX2 analytically ! ! A81 A(5,26,9) 133.9851 calculate D2E/DX2 analytically ! ! A82 A(5,26,10) 152.8327 calculate D2E/DX2 analytically ! ! A83 A(5,26,21) 90.4248 calculate D2E/DX2 analytically ! ! A84 A(5,26,25) 93.5619 calculate D2E/DX2 analytically ! ! A85 A(6,26,8) 54.0611 calculate D2E/DX2 analytically ! ! A86 A(6,26,9) 54.1681 calculate D2E/DX2 analytically ! ! A87 A(6,26,21) 82.9417 calculate D2E/DX2 analytically ! ! A88 A(6,26,25) 82.1827 calculate D2E/DX2 analytically ! ! A89 A(7,26,9) 54.0783 calculate D2E/DX2 analytically ! ! A90 A(7,26,10) 53.95 calculate D2E/DX2 analytically ! ! A91 A(7,26,21) 74.4729 calculate D2E/DX2 analytically ! ! A92 A(7,26,25) 113.8789 calculate D2E/DX2 analytically ! ! A93 A(8,26,10) 54.1754 calculate D2E/DX2 analytically ! ! A94 A(8,26,21) 100.924 calculate D2E/DX2 analytically ! ! A95 A(8,26,25) 130.5909 calculate D2E/DX2 analytically ! ! A96 A(9,26,21) 128.5485 calculate D2E/DX2 analytically ! ! A97 A(9,26,25) 104.9412 calculate D2E/DX2 analytically ! ! A98 A(10,26,21) 115.3138 calculate D2E/DX2 analytically ! ! A99 A(10,26,25) 76.7643 calculate D2E/DX2 analytically ! ! A100 A(21,26,25) 94.3447 calculate D2E/DX2 analytically ! ! A101 L(5,26,6,2,-1) 187.2437 calculate D2E/DX2 analytically ! ! A102 L(5,26,6,2,-2) 174.9838 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.1162 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) -179.0103 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 177.8501 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -1.0441 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.2091 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,15) 178.3133 calculate D2E/DX2 analytically ! ! D7 D(11,1,5,4) -178.1888 calculate D2E/DX2 analytically ! ! D8 D(11,1,5,15) 0.3336 calculate D2E/DX2 analytically ! ! D9 D(11,1,26,3) -160.0873 calculate D2E/DX2 analytically ! ! D10 D(11,1,26,4) 159.348 calculate D2E/DX2 analytically ! ! D11 D(11,1,26,6) -42.6634 calculate D2E/DX2 analytically ! ! D12 D(11,1,26,7) -45.5539 calculate D2E/DX2 analytically ! ! D13 D(11,1,26,8) -76.0826 calculate D2E/DX2 analytically ! ! D14 D(11,1,26,9) -107.2084 calculate D2E/DX2 analytically ! ! D15 D(11,1,26,10) -111.0722 calculate D2E/DX2 analytically ! ! D16 D(11,1,26,21) 24.0912 calculate D2E/DX2 analytically ! ! D17 D(11,1,26,25) 116.0221 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,4) 0.3967 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,13) -179.2677 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,4) 179.2941 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,13) -0.3703 calculate D2E/DX2 analytically ! ! D22 D(12,2,26,4) -159.6464 calculate D2E/DX2 analytically ! ! D23 D(12,2,26,5) 159.9809 calculate D2E/DX2 analytically ! ! D24 D(12,2,26,6) -15.0029 calculate D2E/DX2 analytically ! ! D25 D(12,2,26,7) 7.0387 calculate D2E/DX2 analytically ! ! D26 D(12,2,26,8) -10.8338 calculate D2E/DX2 analytically ! ! D27 D(12,2,26,9) -43.3273 calculate D2E/DX2 analytically ! ! D28 D(12,2,26,10) -50.5378 calculate D2E/DX2 analytically ! ! D29 D(12,2,26,21) 86.7325 calculate D2E/DX2 analytically ! ! D30 D(12,2,26,25) -150.3268 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -0.5264 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,14) -177.877 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,5) 179.1373 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,14) 1.7867 calculate D2E/DX2 analytically ! ! D35 D(13,3,26,1) 159.6423 calculate D2E/DX2 analytically ! ! D36 D(13,3,26,5) -159.879 calculate D2E/DX2 analytically ! ! D37 D(13,3,26,6) 17.2915 calculate D2E/DX2 analytically ! ! D38 D(13,3,26,7) 58.1516 calculate D2E/DX2 analytically ! ! D39 D(13,3,26,8) 56.3155 calculate D2E/DX2 analytically ! ! D40 D(13,3,26,9) 25.6916 calculate D2E/DX2 analytically ! ! D41 D(13,3,26,10) 2.703 calculate D2E/DX2 analytically ! ! D42 D(13,3,26,21) 166.0166 calculate D2E/DX2 analytically ! ! D43 D(13,3,26,25) -77.2188 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,1) 0.4556 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,15) -178.0709 calculate D2E/DX2 analytically ! ! D46 D(14,4,5,1) 177.8284 calculate D2E/DX2 analytically ! ! D47 D(14,4,5,15) -0.6981 calculate D2E/DX2 analytically ! ! D48 D(14,4,26,1) -159.2713 calculate D2E/DX2 analytically ! ! D49 D(14,4,26,2) 160.1474 calculate D2E/DX2 analytically ! ! D50 D(14,4,26,6) 44.0545 calculate D2E/DX2 analytically ! ! D51 D(14,4,26,7) 125.123 calculate D2E/DX2 analytically ! ! D52 D(14,4,26,8) 121.7928 calculate D2E/DX2 analytically ! ! D53 D(14,4,26,9) 89.9901 calculate D2E/DX2 analytically ! ! D54 D(14,4,26,10) 56.4908 calculate D2E/DX2 analytically ! ! D55 D(14,4,26,21) -103.9015 calculate D2E/DX2 analytically ! ! D56 D(14,4,26,25) -13.3535 calculate D2E/DX2 analytically ! ! D57 D(15,5,26,2) -159.6822 calculate D2E/DX2 analytically ! ! D58 D(15,5,26,3) 159.4266 calculate D2E/DX2 analytically ! ! D59 D(15,5,26,7) -101.4023 calculate D2E/DX2 analytically ! ! D60 D(15,5,26,8) -147.3912 calculate D2E/DX2 analytically ! ! D61 D(15,5,26,9) 167.0697 calculate D2E/DX2 analytically ! ! D62 D(15,5,26,10) 119.8878 calculate D2E/DX2 analytically ! ! D63 D(15,5,26,21) -42.0882 calculate D2E/DX2 analytically ! ! D64 D(15,5,26,25) 52.2915 calculate D2E/DX2 analytically ! ! D65 D(10,6,7,8) 0.4676 calculate D2E/DX2 analytically ! ! D66 D(10,6,7,17) 179.1797 calculate D2E/DX2 analytically ! ! D67 D(16,6,7,8) -176.4978 calculate D2E/DX2 analytically ! ! D68 D(16,6,7,17) 2.2142 calculate D2E/DX2 analytically ! ! D69 D(7,6,10,9) -0.4082 calculate D2E/DX2 analytically ! ! D70 D(7,6,10,20) -178.8549 calculate D2E/DX2 analytically ! ! D71 D(16,6,10,9) 176.5581 calculate D2E/DX2 analytically ! ! D72 D(16,6,10,20) -1.8886 calculate D2E/DX2 analytically ! ! D73 D(16,6,26,1) 117.9328 calculate D2E/DX2 analytically ! ! D74 D(16,6,26,2) 164.6802 calculate D2E/DX2 analytically ! ! D75 D(16,6,26,3) -149.3931 calculate D2E/DX2 analytically ! ! D76 D(16,6,26,4) -102.2694 calculate D2E/DX2 analytically ! ! D77 D(16,6,26,8) 159.6168 calculate D2E/DX2 analytically ! ! D78 D(16,6,26,9) -159.6251 calculate D2E/DX2 analytically ! ! D79 D(16,6,26,21) 50.6144 calculate D2E/DX2 analytically ! ! D80 D(16,6,26,25) -44.7822 calculate D2E/DX2 analytically ! ! D81 D(6,7,8,9) -0.3483 calculate D2E/DX2 analytically ! ! D82 D(6,7,8,18) 179.5949 calculate D2E/DX2 analytically ! ! D83 D(17,7,8,9) -179.0578 calculate D2E/DX2 analytically ! ! D84 D(17,7,8,18) 0.8854 calculate D2E/DX2 analytically ! ! D85 D(17,7,26,1) 55.0095 calculate D2E/DX2 analytically ! ! D86 D(17,7,26,2) 88.2231 calculate D2E/DX2 analytically ! ! D87 D(17,7,26,3) 118.8948 calculate D2E/DX2 analytically ! ! D88 D(17,7,26,4) 117.2261 calculate D2E/DX2 analytically ! ! D89 D(17,7,26,5) 42.3356 calculate D2E/DX2 analytically ! ! D90 D(17,7,26,9) 159.6903 calculate D2E/DX2 analytically ! ! D91 D(17,7,26,10) -159.5437 calculate D2E/DX2 analytically ! ! D92 D(17,7,26,21) -20.857 calculate D2E/DX2 analytically ! ! D93 D(17,7,26,25) -108.736 calculate D2E/DX2 analytically ! ! D94 D(7,8,9,10) 0.0955 calculate D2E/DX2 analytically ! ! D95 D(7,8,9,19) 179.5888 calculate D2E/DX2 analytically ! ! D96 D(18,8,9,10) -179.8475 calculate D2E/DX2 analytically ! ! D97 D(18,8,9,19) -0.3543 calculate D2E/DX2 analytically ! ! D98 D(18,8,26,1) 0.7142 calculate D2E/DX2 analytically ! ! D99 D(18,8,26,2) 24.1483 calculate D2E/DX2 analytically ! ! D100 D(18,8,26,3) 54.4369 calculate D2E/DX2 analytically ! ! D101 D(18,8,26,4) 54.86 calculate D2E/DX2 analytically ! ! D102 D(18,8,26,5) 14.0667 calculate D2E/DX2 analytically ! ! D103 D(18,8,26,6) -159.5975 calculate D2E/DX2 analytically ! ! D104 D(18,8,26,10) 159.8385 calculate D2E/DX2 analytically ! ! D105 D(18,8,26,21) -86.7239 calculate D2E/DX2 analytically ! ! D106 D(18,8,26,25) 167.7917 calculate D2E/DX2 analytically ! ! D107 D(8,9,10,6) 0.1933 calculate D2E/DX2 analytically ! ! D108 D(8,9,10,20) 178.6365 calculate D2E/DX2 analytically ! ! D109 D(19,9,10,6) -179.2995 calculate D2E/DX2 analytically ! ! D110 D(19,9,10,20) -0.8563 calculate D2E/DX2 analytically ! ! D111 D(19,9,26,1) -53.6524 calculate D2E/DX2 analytically ! ! D112 D(19,9,26,2) -45.3773 calculate D2E/DX2 analytically ! ! D113 D(19,9,26,3) -12.7262 calculate D2E/DX2 analytically ! ! D114 D(19,9,26,4) 4.3726 calculate D2E/DX2 analytically ! ! D115 D(19,9,26,5) -18.9879 calculate D2E/DX2 analytically ! ! D116 D(19,9,26,6) 159.8227 calculate D2E/DX2 analytically ! ! D117 D(19,9,26,7) -159.781 calculate D2E/DX2 analytically ! ! D118 D(19,9,26,21) -160.4552 calculate D2E/DX2 analytically ! ! D119 D(19,9,26,25) 91.3115 calculate D2E/DX2 analytically ! ! D120 D(20,10,26,1) -116.0868 calculate D2E/DX2 analytically ! ! D121 D(20,10,26,2) -109.0755 calculate D2E/DX2 analytically ! ! D122 D(20,10,26,3) -77.063 calculate D2E/DX2 analytically ! ! D123 D(20,10,26,4) -46.6217 calculate D2E/DX2 analytically ! ! D124 D(20,10,26,5) -45.0571 calculate D2E/DX2 analytically ! ! D125 D(20,10,26,7) 159.6479 calculate D2E/DX2 analytically ! ! D126 D(20,10,26,8) -159.8272 calculate D2E/DX2 analytically ! ! D127 D(20,10,26,21) 114.9276 calculate D2E/DX2 analytically ! ! D128 D(20,10,26,25) 26.3693 calculate D2E/DX2 analytically ! ! D129 D(26,21,22,23) 70.5396 calculate D2E/DX2 analytically ! ! D130 D(22,21,26,1) 65.5705 calculate D2E/DX2 analytically ! ! D131 D(22,21,26,2) 84.1498 calculate D2E/DX2 analytically ! ! D132 D(22,21,26,3) 60.3937 calculate D2E/DX2 analytically ! ! D133 D(22,21,26,4) 23.7636 calculate D2E/DX2 analytically ! ! D134 D(22,21,26,5) 33.438 calculate D2E/DX2 analytically ! ! D135 D(22,21,26,6) -141.722 calculate D2E/DX2 analytically ! ! D136 D(22,21,26,7) -173.7599 calculate D2E/DX2 analytically ! ! D137 D(22,21,26,8) 167.0495 calculate D2E/DX2 analytically ! ! D138 D(22,21,26,9) -173.1932 calculate D2E/DX2 analytically ! ! D139 D(22,21,26,10) -137.5709 calculate D2E/DX2 analytically ! ! D140 D(22,21,26,25) -60.1667 calculate D2E/DX2 analytically ! ! D141 D(21,22,23,24) -78.4086 calculate D2E/DX2 analytically ! ! D142 D(22,23,24,25) 80.833 calculate D2E/DX2 analytically ! ! D143 D(23,24,25,26) -73.5206 calculate D2E/DX2 analytically ! ! D144 D(24,25,26,1) -26.387 calculate D2E/DX2 analytically ! ! D145 D(24,25,26,2) -67.9434 calculate D2E/DX2 analytically ! ! D146 D(24,25,26,3) -83.2581 calculate D2E/DX2 analytically ! ! D147 D(24,25,26,4) -60.3514 calculate D2E/DX2 analytically ! ! D148 D(24,25,26,5) -29.806 calculate D2E/DX2 analytically ! ! D149 D(24,25,26,6) 143.1436 calculate D2E/DX2 analytically ! ! D150 D(24,25,26,7) 135.8239 calculate D2E/DX2 analytically ! ! D151 D(24,25,26,8) 169.2752 calculate D2E/DX2 analytically ! ! D152 D(24,25,26,9) -167.2633 calculate D2E/DX2 analytically ! ! D153 D(24,25,26,10) 175.8932 calculate D2E/DX2 analytically ! ! D154 D(24,25,26,21) 60.8918 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741680 2.007885 -1.586394 2 6 0 -2.046865 2.040597 -1.030588 3 6 0 -1.924817 2.317809 0.362803 4 6 0 -0.543625 2.464101 0.658337 5 6 0 0.187660 2.266766 -0.541406 6 6 0 -1.668587 -2.330425 0.503583 7 6 0 -2.185205 -2.015840 -0.781613 8 6 0 -3.135759 -0.970428 -0.632256 9 6 0 -3.213325 -0.642950 0.750275 10 6 0 -2.308521 -1.485679 1.451459 11 1 0 -0.488201 1.787755 -2.623287 12 1 0 -2.978168 1.865552 -1.567737 13 1 0 -2.746291 2.396996 1.074096 14 1 0 -0.111178 2.648796 1.641316 15 1 0 1.270401 2.284709 -0.637531 16 1 0 -0.881955 -3.053225 0.718435 17 1 0 -1.886332 -2.480885 -1.721284 18 1 0 -3.703154 -0.502833 -1.435535 19 1 0 -3.847765 0.124495 1.191480 20 1 0 -2.117009 -1.469471 2.524894 21 16 0 0.694016 -1.186086 -1.697308 22 16 0 2.480929 -0.174673 -1.629586 23 16 0 3.321277 -0.599367 0.192500 24 16 0 2.398902 0.549677 1.621128 25 16 0 0.638454 -0.402446 2.084112 26 21 0 -0.907690 0.036279 0.001524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418978 0.000000 3 C 2.301137 1.425931 0.000000 4 C 2.299168 2.300337 1.420011 0.000000 5 C 1.422214 2.298598 2.298425 1.418838 0.000000 6 C 4.903886 4.647860 4.657419 4.927166 5.066737 7 C 4.349919 4.066424 4.489767 4.983784 4.901928 8 C 3.938571 3.226551 3.642668 4.492302 4.640344 9 C 4.312306 3.425424 3.252151 4.097501 4.658497 10 C 4.887590 4.320144 3.974786 4.398256 4.927806 11 H 1.089887 2.242777 3.355823 3.351055 2.240640 12 H 2.241090 1.089263 2.245232 3.352710 3.352133 13 H 3.353816 2.246311 1.089509 2.242564 3.351847 14 H 3.350584 3.354975 2.243532 1.089665 2.235962 15 H 2.241750 3.349379 3.348310 2.236548 1.087148 16 H 5.562980 5.510273 5.482886 5.528016 5.570779 17 H 4.634380 4.576749 5.231861 5.649632 5.313544 18 H 3.885459 3.062077 3.788473 4.813483 4.858866 19 H 4.572910 3.442713 3.032337 4.083544 4.886397 20 H 5.557537 4.996693 4.365211 4.629531 5.354732 21 S 3.503566 4.285840 4.835248 4.517154 3.676233 22 S 3.892381 5.076134 5.439916 4.620136 3.521909 23 S 5.144885 6.105923 6.005032 4.953716 4.309627 24 S 4.719938 5.386954 4.837790 3.640117 3.537589 25 S 4.602942 4.783382 4.114979 3.412805 3.771107 26 Sc 2.536980 2.525918 2.523974 2.541311 2.543547 6 7 8 9 10 6 C 0.000000 7 C 1.420418 0.000000 8 C 2.300503 1.420826 0.000000 9 C 2.301009 2.299683 1.422903 0.000000 10 C 1.421823 2.298454 2.300364 1.421450 0.000000 11 H 5.303776 4.554000 4.310608 4.971474 5.534663 12 H 4.859176 4.038809 2.990442 3.423604 4.560123 13 H 4.882155 4.819916 3.795111 3.092613 3.925457 14 H 5.339719 5.650752 5.236030 4.610083 4.685963 15 H 5.589209 5.518758 5.478156 5.531817 5.602534 16 H 1.089675 2.241600 3.352915 3.353465 2.242680 17 H 2.240554 1.090217 2.242439 3.353733 3.351861 18 H 3.352571 2.240752 1.088962 2.244400 3.353464 19 H 3.353901 3.352348 2.243173 1.089104 2.242660 20 H 2.242325 3.352038 3.354771 2.243728 1.090505 21 S 3.425686 3.133193 3.980957 4.642518 4.361160 22 S 5.139666 5.087412 5.759781 6.189310 5.843835 23 S 5.290754 5.768590 6.520063 6.558509 5.836536 24 S 5.107677 5.776597 6.166111 5.803261 5.131403 25 S 3.396706 4.334566 4.684649 4.083278 3.202858 26 Sc 2.536202 2.540973 2.525754 2.517526 2.526064 11 12 13 14 15 11 H 0.000000 12 H 2.705581 0.000000 13 H 4.375018 2.704715 0.000000 14 H 4.366964 4.373914 2.707206 0.000000 15 H 2.698680 4.369361 4.367619 2.689696 0.000000 16 H 5.895527 5.815071 5.771235 5.827422 5.913105 17 H 4.581449 4.484105 5.687478 6.385286 5.818107 18 H 4.122314 2.480389 3.952574 5.683491 5.757035 19 H 5.348416 3.376501 2.528099 4.531725 5.848712 20 H 6.306053 5.349168 4.177365 4.665211 5.964004 21 S 3.331487 4.776423 5.688134 5.147919 3.674475 22 S 3.695173 5.828214 6.422400 5.038829 2.915152 23 S 5.304633 6.989797 6.824279 4.942810 3.634960 24 S 5.280460 6.388526 5.494073 3.272187 3.063558 25 S 5.312809 5.617808 4.507050 3.173026 3.876532 26 Sc 3.183280 3.177372 3.178655 3.185685 3.194981 16 17 18 19 20 16 H 0.000000 17 H 2.699735 0.000000 18 H 4.370726 2.700960 0.000000 19 H 4.372380 4.372576 2.704748 0.000000 20 H 2.701283 4.371063 4.374384 2.704485 0.000000 21 S 3.435943 2.887087 4.457629 5.539900 5.080271 22 S 5.010814 4.939635 6.195824 6.935437 6.330659 23 S 4.895425 5.858487 7.211272 7.274414 5.980977 24 S 4.955782 6.222479 6.905509 6.275844 5.028638 25 S 3.347139 5.017518 5.589950 4.604413 2.987541 26 Sc 3.171697 3.203424 3.189107 3.172983 3.177599 21 22 23 24 25 21 S 0.000000 22 S 2.054411 0.000000 23 S 3.289091 2.050987 0.000000 24 S 4.114793 3.331449 2.052328 0.000000 25 S 3.862164 4.151885 3.288543 2.054281 0.000000 26 Sc 2.635463 3.766664 4.280733 3.717558 2.630630 26 26 Sc 0.000000 Stoichiometry C10H10S5Sc(1-) Framework group C1[X(C10H10S5Sc)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819358 2.089826 -1.509853 2 6 0 -2.117499 2.101032 -0.936962 3 6 0 -1.977713 2.319946 0.465113 4 6 0 -0.592712 2.452113 0.749252 5 6 0 0.123308 2.303900 -0.466664 6 6 0 -1.727933 -2.330438 0.409484 7 6 0 -2.259877 -1.962072 -0.855004 8 6 0 -3.206668 -0.922591 -0.650527 9 6 0 -3.266528 -0.652756 0.745273 10 6 0 -2.354590 -1.525020 1.399525 11 1 0 -0.579131 1.912664 -2.558070 12 1 0 -3.055690 1.949619 -1.469284 13 1 0 -2.790173 2.370524 1.189254 14 1 0 -0.147798 2.595261 1.733594 15 1 0 1.204806 2.324478 -0.575432 16 1 0 -0.939972 -3.062519 0.584315 17 1 0 -1.973484 -2.388035 -1.816829 18 1 0 -3.783147 -0.421312 -1.426563 19 1 0 -3.894103 0.096478 1.225840 20 1 0 -2.149768 -1.553674 2.470240 21 16 0 0.609235 -1.098557 -1.771214 22 16 0 2.398626 -0.093053 -1.683788 23 16 0 3.260731 -0.594146 0.108482 24 16 0 2.358145 0.495678 1.594979 25 16 0 0.601895 -0.472676 2.039893 26 21 0 -0.969153 0.054140 -0.003263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4605208 0.2685879 0.2629098 Standard basis: def2TZVPP (5D, 7F) There are 830 symmetry adapted cartesian basis functions of A symmetry. There are 724 symmetry adapted basis functions of A symmetry. 724 basis functions, 1155 primitive gaussians, 830 cartesian basis functions 86 alpha electrons 86 beta electrons nuclear repulsion energy 2147.8444731320 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69172. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 724 RedAO= T EigKep= 2.02D-05 NBF= 724 NBsUse= 724 1.00D-06 EigRej= -1.00D+00 NBFU= 724 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 16609827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1196 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 569 496. Error on total polarization charges = 0.02602 SCF Done: E(RMN15L) = -3138.69155602 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 724 NBasis= 724 NAE= 86 NBE= 86 NFC= 0 NFV= 0 NROrb= 724 NOA= 86 NOB= 86 NVA= 638 NVB= 638 **** Warning!!: The largest alpha MO coefficient is 0.38242606D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69172. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 45 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.77D-14 1.23D-09 XBig12= 5.27D+02 5.38D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.77D-14 1.23D-09 XBig12= 1.20D+02 1.68D+00. 78 vectors produced by pass 2 Test12= 6.77D-14 1.23D-09 XBig12= 3.34D+00 1.55D-01. 78 vectors produced by pass 3 Test12= 6.77D-14 1.23D-09 XBig12= 6.54D-02 3.02D-02. 78 vectors produced by pass 4 Test12= 6.77D-14 1.23D-09 XBig12= 3.79D-04 1.83D-03. 78 vectors produced by pass 5 Test12= 6.77D-14 1.23D-09 XBig12= 2.24D-06 1.30D-04. 48 vectors produced by pass 6 Test12= 6.77D-14 1.23D-09 XBig12= 7.16D-09 4.37D-06. 3 vectors produced by pass 7 Test12= 6.77D-14 1.23D-09 XBig12= 1.88D-11 2.55D-07. 3 vectors produced by pass 8 Test12= 6.77D-14 1.23D-09 XBig12= 6.07D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 522 with 81 vectors. Isotropic polarizability for W= 0.000000 369.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -161.32604 -88.60505 -88.60039 -88.59965 -88.54047 Alpha occ. eigenvalues -- -88.54042 -17.48432 -14.46617 -14.46584 -14.46528 Alpha occ. eigenvalues -- -10.12355 -10.12339 -10.12252 -10.12213 -10.11965 Alpha occ. eigenvalues -- -10.11840 -10.11768 -10.11758 -10.11709 -10.11101 Alpha occ. eigenvalues -- -7.93805 -7.93297 -7.93232 -7.87685 -7.87674 Alpha occ. eigenvalues -- -5.87899 -5.87446 -5.87408 -5.87346 -5.86924 Alpha occ. eigenvalues -- -5.86857 -5.86665 -5.86139 -5.86075 -5.81916 Alpha occ. eigenvalues -- -5.81907 -5.80849 -5.80840 -5.80806 -5.80792 Alpha occ. eigenvalues -- -2.06488 -1.25024 -1.24819 -1.24797 -0.85861 Alpha occ. eigenvalues -- -0.85120 -0.79028 -0.72883 -0.68453 -0.68415 Alpha occ. eigenvalues -- -0.67891 -0.67615 -0.65358 -0.57064 -0.51186 Alpha occ. eigenvalues -- -0.51116 -0.50632 -0.50269 -0.50145 -0.48798 Alpha occ. eigenvalues -- -0.47943 -0.38301 -0.36859 -0.35549 -0.35355 Alpha occ. eigenvalues -- -0.34907 -0.34746 -0.34239 -0.34171 -0.33696 Alpha occ. eigenvalues -- -0.33602 -0.33237 -0.32818 -0.32792 -0.30684 Alpha occ. eigenvalues -- -0.27499 -0.27233 -0.23545 -0.21306 -0.21213 Alpha occ. eigenvalues -- -0.20923 -0.20670 -0.18710 -0.18511 -0.17696 Alpha occ. eigenvalues -- -0.17276 Alpha virt. eigenvalues -- -0.04313 -0.02782 -0.02059 -0.00754 0.00185 Alpha virt. eigenvalues -- 0.00600 0.01233 0.01889 0.02410 0.02600 Alpha virt. eigenvalues -- 0.05419 0.05694 0.05945 0.06141 0.06534 Alpha virt. eigenvalues -- 0.06912 0.07110 0.07426 0.07758 0.07863 Alpha virt. eigenvalues -- 0.09253 0.10240 0.10386 0.11713 0.14096 Alpha virt. eigenvalues -- 0.14584 0.14797 0.15662 0.15907 0.16892 Alpha virt. eigenvalues -- 0.17530 0.17621 0.18082 0.18940 0.19325 Alpha virt. eigenvalues -- 0.20548 0.20943 0.21600 0.22234 0.22366 Alpha virt. eigenvalues -- 0.22758 0.23552 0.23630 0.24066 0.24106 Alpha virt. eigenvalues -- 0.24473 0.24967 0.25533 0.26546 0.27077 Alpha virt. eigenvalues -- 0.27174 0.27791 0.28149 0.28415 0.29221 Alpha virt. eigenvalues -- 0.29406 0.29879 0.30153 0.30988 0.31996 Alpha virt. eigenvalues -- 0.32981 0.33359 0.33936 0.34199 0.34316 Alpha virt. eigenvalues -- 0.35168 0.35589 0.35747 0.36167 0.37051 Alpha virt. eigenvalues -- 0.37506 0.37766 0.38710 0.40005 0.40381 Alpha virt. eigenvalues -- 0.40646 0.41554 0.41879 0.42112 0.42790 Alpha virt. eigenvalues -- 0.43327 0.43953 0.44506 0.45256 0.45893 Alpha virt. eigenvalues -- 0.46195 0.46580 0.47422 0.47555 0.48150 Alpha virt. eigenvalues -- 0.48526 0.49095 0.49218 0.49674 0.49876 Alpha virt. eigenvalues -- 0.50863 0.52078 0.52423 0.53320 0.53402 Alpha virt. eigenvalues -- 0.53974 0.54699 0.54885 0.55369 0.56530 Alpha virt. eigenvalues -- 0.57006 0.57268 0.57461 0.58623 0.59337 Alpha virt. eigenvalues -- 0.59623 0.59951 0.60270 0.60753 0.61081 Alpha virt. eigenvalues -- 0.61546 0.61642 0.62473 0.63647 0.64014 Alpha virt. eigenvalues -- 0.64297 0.64941 0.65823 0.66395 0.67138 Alpha virt. eigenvalues -- 0.68365 0.68830 0.69901 0.70946 0.71414 Alpha virt. eigenvalues -- 0.71922 0.73681 0.74762 0.76281 0.76723 Alpha virt. eigenvalues -- 0.76901 0.78447 0.79259 0.80093 0.81747 Alpha virt. eigenvalues -- 0.82142 0.82672 0.83386 0.84527 0.85443 Alpha virt. eigenvalues -- 0.86140 0.87732 0.88427 0.89771 0.90535 Alpha virt. eigenvalues -- 0.91479 0.91865 0.92813 0.93432 0.94421 Alpha virt. eigenvalues -- 0.96049 0.97404 0.98124 0.99281 1.00554 Alpha virt. eigenvalues -- 1.00854 1.01889 1.02080 1.03488 1.04339 Alpha virt. eigenvalues -- 1.04990 1.06255 1.07762 1.07929 1.08871 Alpha virt. eigenvalues -- 1.09432 1.09714 1.11171 1.11320 1.11875 Alpha virt. eigenvalues -- 1.12859 1.13462 1.13941 1.14392 1.14995 Alpha virt. eigenvalues -- 1.17880 1.18276 1.19242 1.19511 1.22286 Alpha virt. eigenvalues -- 1.22528 1.23103 1.24456 1.25514 1.25762 Alpha virt. eigenvalues -- 1.26256 1.28005 1.28287 1.30598 1.31956 Alpha virt. eigenvalues -- 1.32722 1.33553 1.33932 1.34690 1.35938 Alpha virt. eigenvalues -- 1.36489 1.36828 1.37769 1.38183 1.38827 Alpha virt. eigenvalues -- 1.39254 1.40787 1.41256 1.41299 1.43007 Alpha virt. eigenvalues -- 1.43396 1.44506 1.44606 1.45602 1.46120 Alpha virt. eigenvalues -- 1.46449 1.47511 1.48496 1.49771 1.49856 Alpha virt. eigenvalues -- 1.50263 1.51567 1.52052 1.52540 1.53409 Alpha virt. eigenvalues -- 1.54171 1.54739 1.56188 1.56384 1.57084 Alpha virt. eigenvalues -- 1.57504 1.59170 1.59930 1.60549 1.61013 Alpha virt. eigenvalues -- 1.62026 1.62811 1.63300 1.63766 1.64865 Alpha virt. eigenvalues -- 1.65355 1.66221 1.66530 1.66773 1.67240 Alpha virt. eigenvalues -- 1.68285 1.68477 1.68935 1.70082 1.70308 Alpha virt. eigenvalues -- 1.71205 1.71745 1.72062 1.72429 1.72745 Alpha virt. eigenvalues -- 1.73229 1.73623 1.74748 1.75205 1.75449 Alpha virt. eigenvalues -- 1.76045 1.76481 1.76657 1.77341 1.78601 Alpha virt. eigenvalues -- 1.80356 1.80567 1.80988 1.81812 1.82247 Alpha virt. eigenvalues -- 1.83985 1.84584 1.85309 1.86639 1.87366 Alpha virt. eigenvalues -- 1.88102 1.88331 1.88850 1.89480 1.90414 Alpha virt. eigenvalues -- 1.90868 1.91079 1.93939 1.95660 1.96587 Alpha virt. eigenvalues -- 1.96722 1.97327 1.97609 1.98576 2.00032 Alpha virt. eigenvalues -- 2.00181 2.01196 2.01630 2.02909 2.03933 Alpha virt. eigenvalues -- 2.04422 2.05771 2.05969 2.06515 2.07086 Alpha virt. eigenvalues -- 2.07757 2.08829 2.08961 2.09935 2.11824 Alpha virt. eigenvalues -- 2.12263 2.12876 2.14061 2.15039 2.15797 Alpha virt. eigenvalues -- 2.16142 2.16597 2.17204 2.18838 2.20024 Alpha virt. eigenvalues -- 2.20607 2.22997 2.23519 2.23993 2.24687 Alpha virt. eigenvalues -- 2.26148 2.27190 2.27532 2.29565 2.30497 Alpha virt. eigenvalues -- 2.30915 2.32140 2.33005 2.37101 2.37651 Alpha virt. eigenvalues -- 2.39622 2.40208 2.41399 2.42028 2.43511 Alpha virt. eigenvalues -- 2.44945 2.46190 2.46521 2.47645 2.47801 Alpha virt. eigenvalues -- 2.50653 2.51384 2.54235 2.55404 2.56953 Alpha virt. eigenvalues -- 2.60199 2.60286 2.60880 2.62099 2.62740 Alpha virt. eigenvalues -- 2.63067 2.63986 2.64312 2.65782 2.66577 Alpha virt. eigenvalues -- 2.66940 2.68382 2.68837 2.70353 2.71225 Alpha virt. eigenvalues -- 2.73498 2.73722 2.74994 2.75836 2.77689 Alpha virt. eigenvalues -- 2.79391 2.81599 2.82483 2.85224 2.86869 Alpha virt. eigenvalues -- 2.88160 2.90280 2.93149 2.94193 2.94762 Alpha virt. eigenvalues -- 2.96700 2.97483 2.97642 2.98091 2.99525 Alpha virt. eigenvalues -- 2.99907 3.00500 3.01309 3.01753 3.02450 Alpha virt. eigenvalues -- 3.04210 3.04752 3.05721 3.08470 3.09746 Alpha virt. eigenvalues -- 3.17560 3.18324 3.19687 3.24742 3.26224 Alpha virt. eigenvalues -- 3.26559 3.28161 3.28874 3.30532 3.30775 Alpha virt. eigenvalues -- 3.32423 3.32935 3.33577 3.35185 3.36178 Alpha virt. eigenvalues -- 3.37564 3.38283 3.38596 3.39538 3.39961 Alpha virt. eigenvalues -- 3.40531 3.41977 3.43258 3.44813 3.44958 Alpha virt. eigenvalues -- 3.46619 3.46868 3.47561 3.48410 3.49105 Alpha virt. eigenvalues -- 3.49628 3.50147 3.52005 3.52415 3.53160 Alpha virt. eigenvalues -- 3.54230 3.56668 3.57326 3.57677 3.58490 Alpha virt. eigenvalues -- 3.59328 3.59773 3.60160 3.61468 3.61889 Alpha virt. eigenvalues -- 3.62449 3.63145 3.63480 3.64337 3.64903 Alpha virt. eigenvalues -- 3.66966 3.67825 3.69293 3.69640 3.71288 Alpha virt. eigenvalues -- 3.71826 3.72186 3.73069 3.73958 3.76546 Alpha virt. eigenvalues -- 3.77509 3.77849 3.78453 3.81398 3.83260 Alpha virt. eigenvalues -- 3.83865 3.84393 3.84891 3.88701 3.90010 Alpha virt. eigenvalues -- 3.91363 3.92010 3.93997 3.95031 3.97376 Alpha virt. eigenvalues -- 3.97918 3.98459 4.02693 4.03933 4.05513 Alpha virt. eigenvalues -- 4.05839 4.08399 4.08890 4.10587 4.11698 Alpha virt. eigenvalues -- 4.18136 4.18611 4.18949 4.19763 4.20384 Alpha virt. eigenvalues -- 4.21512 4.21610 4.23082 4.23347 4.25713 Alpha virt. eigenvalues -- 4.25873 4.26345 4.33098 4.33901 4.39022 Alpha virt. eigenvalues -- 4.47195 4.48835 4.50655 4.51172 4.51460 Alpha virt. eigenvalues -- 4.51833 4.52235 4.53679 4.54528 4.55650 Alpha virt. eigenvalues -- 4.55963 4.56934 4.57627 4.58233 4.58858 Alpha virt. eigenvalues -- 4.59600 4.60221 4.65674 4.66814 4.67469 Alpha virt. eigenvalues -- 4.67582 4.69615 4.70020 4.73813 4.74414 Alpha virt. eigenvalues -- 4.75104 4.75339 4.76129 4.78071 4.79306 Alpha virt. eigenvalues -- 4.83245 4.87572 4.88813 4.89541 4.90026 Alpha virt. eigenvalues -- 4.90452 4.91795 4.93451 4.95254 5.01182 Alpha virt. eigenvalues -- 5.06798 5.08501 5.09112 5.15204 5.15598 Alpha virt. eigenvalues -- 5.16359 5.17113 5.17484 5.18134 5.19245 Alpha virt. eigenvalues -- 5.23052 5.23750 5.24076 5.25190 5.26160 Alpha virt. eigenvalues -- 5.26618 5.27381 5.28788 5.30566 5.60090 Alpha virt. eigenvalues -- 5.60330 5.60375 5.61687 5.62738 5.62960 Alpha virt. eigenvalues -- 5.63119 5.64346 5.67717 5.68452 5.68692 Alpha virt. eigenvalues -- 5.70024 5.72995 5.73482 5.73634 5.74632 Alpha virt. eigenvalues -- 5.75889 5.76518 5.83770 5.87702 6.08793 Alpha virt. eigenvalues -- 6.09421 6.10797 6.12108 6.28113 6.29139 Alpha virt. eigenvalues -- 6.30077 6.31686 6.36156 6.36952 6.37686 Alpha virt. eigenvalues -- 6.39264 6.93692 6.94755 6.97570 6.99108 Alpha virt. eigenvalues -- 7.00534 7.00743 7.01347 7.04347 7.04963 Alpha virt. eigenvalues -- 7.05421 7.06465 7.06847 7.07391 7.08132 Alpha virt. eigenvalues -- 7.09500 7.10563 7.11447 7.12319 7.13609 Alpha virt. eigenvalues -- 7.14004 7.15130 7.18009 7.19482 7.23133 Alpha virt. eigenvalues -- 7.25238 7.27203 7.27285 9.17657 9.20794 Alpha virt. eigenvalues -- 9.28430 9.30601 9.31515 9.33085 9.34272 Alpha virt. eigenvalues -- 9.42291 9.47081 9.62432 9.67223 9.67895 Alpha virt. eigenvalues -- 9.72602 9.75090 9.87278 19.15158 19.23162 Alpha virt. eigenvalues -- 19.27378 19.37882 19.47994 23.30539 23.35653 Alpha virt. eigenvalues -- 23.46627 23.47511 23.49505 23.52495 23.87889 Alpha virt. eigenvalues -- 23.88384 23.90830 23.92444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126221 0.353599 0.044552 -0.152866 0.404642 0.001362 2 C 0.353599 5.150262 0.319520 0.048068 -0.038651 -0.000360 3 C 0.044552 0.319520 5.225013 0.298745 -0.075401 -0.000226 4 C -0.152866 0.048068 0.298745 5.140637 0.459752 0.001432 5 C 0.404642 -0.038651 -0.075401 0.459752 5.165022 -0.003367 6 C 0.001362 -0.000360 -0.000226 0.001432 -0.003367 5.116227 7 C -0.003407 0.000348 -0.000345 -0.002292 0.000930 0.385293 8 C -0.004891 0.007512 -0.006569 -0.005088 0.004024 -0.067368 9 C -0.002932 -0.007900 0.012290 -0.007214 0.002660 -0.061024 10 C -0.001994 0.000937 -0.003564 -0.000159 -0.000586 0.396799 11 H 0.415734 -0.030567 0.006692 0.004143 -0.035367 0.000195 12 H -0.038898 0.423637 -0.043403 0.014114 0.005516 -0.000049 13 H 0.014150 -0.036187 0.410866 -0.032841 0.002475 0.000179 14 H 0.004833 0.008607 -0.033725 0.418769 -0.042572 0.000092 15 H -0.033593 0.006982 0.012769 -0.045560 0.397468 -0.000271 16 H 0.000082 0.000035 0.000011 0.000074 -0.000277 0.432369 17 H -0.000747 -0.000506 0.000259 0.000010 0.000035 -0.029606 18 H -0.002503 0.001606 -0.003072 0.000597 0.000184 0.002379 19 H 0.000427 -0.001116 -0.003806 0.000106 -0.000052 0.001433 20 H 0.000006 0.000269 -0.000825 -0.000760 0.000084 -0.034670 21 S 0.013242 -0.015122 -0.005366 0.004095 -0.020014 0.012271 22 S 0.002433 0.001739 0.000649 0.001689 -0.048283 0.003190 23 S 0.000322 0.000072 -0.000787 0.000309 0.005860 -0.000475 24 S 0.004161 -0.000308 0.005635 -0.013751 -0.034371 0.002678 25 S -0.005650 0.002763 -0.031496 0.005478 -0.007259 0.008782 26 Sc 0.065385 0.043073 0.023690 0.073666 -0.033921 0.025561 7 8 9 10 11 12 1 C -0.003407 -0.004891 -0.002932 -0.001994 0.415734 -0.038898 2 C 0.000348 0.007512 -0.007900 0.000937 -0.030567 0.423637 3 C -0.000345 -0.006569 0.012290 -0.003564 0.006692 -0.043403 4 C -0.002292 -0.005088 -0.007214 -0.000159 0.004143 0.014114 5 C 0.000930 0.004024 0.002660 -0.000586 -0.035367 0.005516 6 C 0.385293 -0.067368 -0.061024 0.396799 0.000195 -0.000049 7 C 5.114312 0.406843 -0.026915 -0.042117 -0.000925 -0.000938 8 C 0.406843 5.011289 0.446510 -0.035330 -0.000562 -0.004629 9 C -0.026915 0.446510 5.013447 0.442424 -0.000177 -0.000603 10 C -0.042117 -0.035330 0.442424 5.057863 0.000125 0.000624 11 H -0.000925 -0.000562 -0.000177 0.000125 0.533251 0.000280 12 H -0.000938 -0.004629 -0.000603 0.000624 0.000280 0.545019 13 H 0.000101 -0.000389 0.000389 -0.002909 -0.000323 -0.001740 14 H 0.000133 -0.000196 -0.000116 -0.000774 -0.000427 -0.000364 15 H 0.000077 0.000192 0.000064 0.000093 -0.001416 -0.000510 16 H -0.036692 0.005091 0.004160 -0.034703 0.000004 0.000004 17 H 0.415522 -0.030592 0.006810 0.003443 -0.000068 -0.000223 18 H -0.015719 0.387864 -0.015531 0.004693 -0.000083 -0.000085 19 H 0.007665 -0.027751 0.402308 -0.017391 -0.000006 0.000190 20 H 0.003357 0.006965 -0.031440 0.423058 0.000002 0.000012 21 S -0.064329 0.002735 0.002425 -0.008636 0.002200 -0.000502 22 S -0.000918 0.000703 -0.000506 -0.000169 -0.000069 -0.000028 23 S 0.000079 -0.000146 -0.000005 0.000048 0.000110 0.000006 24 S 0.000108 -0.000653 0.000620 -0.000591 -0.000184 -0.000004 25 S -0.009435 0.001009 0.001184 -0.046941 0.000119 0.000231 26 Sc 0.031316 0.052037 0.042159 0.031573 0.003115 -0.006052 13 14 15 16 17 18 1 C 0.014150 0.004833 -0.033593 0.000082 -0.000747 -0.002503 2 C -0.036187 0.008607 0.006982 0.000035 -0.000506 0.001606 3 C 0.410866 -0.033725 0.012769 0.000011 0.000259 -0.003072 4 C -0.032841 0.418769 -0.045560 0.000074 0.000010 0.000597 5 C 0.002475 -0.042572 0.397468 -0.000277 0.000035 0.000184 6 C 0.000179 0.000092 -0.000271 0.432369 -0.029606 0.002379 7 C 0.000101 0.000133 0.000077 -0.036692 0.415522 -0.015719 8 C -0.000389 -0.000196 0.000192 0.005091 -0.030592 0.387864 9 C 0.000389 -0.000116 0.000064 0.004160 0.006810 -0.015531 10 C -0.002909 -0.000774 0.000093 -0.034703 0.003443 0.004693 11 H -0.000323 -0.000427 -0.001416 0.000004 -0.000068 -0.000083 12 H -0.001740 -0.000364 -0.000510 0.000004 -0.000223 -0.000085 13 H 0.546558 -0.000569 -0.000509 0.000005 0.000007 -0.000145 14 H -0.000569 0.549426 -0.000992 0.000003 0.000002 -0.000000 15 H -0.000509 -0.000992 0.556051 -0.000014 0.000009 -0.000001 16 H 0.000005 0.000003 -0.000014 0.533115 -0.000214 -0.000329 17 H 0.000007 0.000002 0.000009 -0.000214 0.527970 -0.000121 18 H -0.000145 -0.000000 -0.000001 -0.000329 -0.000121 0.530543 19 H 0.000021 -0.000076 -0.000010 -0.000352 -0.000335 0.001194 20 H -0.000334 -0.000051 0.000010 0.000180 -0.000402 -0.000319 21 S 0.000221 0.000034 -0.010625 -0.004374 0.003602 -0.000324 22 S -0.000002 -0.000190 0.021176 0.000155 0.000326 -0.000004 23 S -0.000000 0.000228 -0.001195 -0.000319 0.000007 0.000001 24 S -0.000017 0.002666 0.015422 0.000182 -0.000020 -0.000000 25 S -0.002116 0.006700 -0.004772 -0.003741 0.000025 0.000119 26 Sc -0.005193 0.002925 0.005664 -0.009655 -0.004298 0.001435 19 20 21 22 23 24 1 C 0.000427 0.000006 0.013242 0.002433 0.000322 0.004161 2 C -0.001116 0.000269 -0.015122 0.001739 0.000072 -0.000308 3 C -0.003806 -0.000825 -0.005366 0.000649 -0.000787 0.005635 4 C 0.000106 -0.000760 0.004095 0.001689 0.000309 -0.013751 5 C -0.000052 0.000084 -0.020014 -0.048283 0.005860 -0.034371 6 C 0.001433 -0.034670 0.012271 0.003190 -0.000475 0.002678 7 C 0.007665 0.003357 -0.064329 -0.000918 0.000079 0.000108 8 C -0.027751 0.006965 0.002735 0.000703 -0.000146 -0.000653 9 C 0.402308 -0.031440 0.002425 -0.000506 -0.000005 0.000620 10 C -0.017391 0.423058 -0.008636 -0.000169 0.000048 -0.000591 11 H -0.000006 0.000002 0.002200 -0.000069 0.000110 -0.000184 12 H 0.000190 0.000012 -0.000502 -0.000028 0.000006 -0.000004 13 H 0.000021 -0.000334 0.000221 -0.000002 -0.000000 -0.000017 14 H -0.000076 -0.000051 0.000034 -0.000190 0.000228 0.002666 15 H -0.000010 0.000010 -0.010625 0.021176 -0.001195 0.015422 16 H -0.000352 0.000180 -0.004374 0.000155 -0.000319 0.000182 17 H -0.000335 -0.000402 0.003602 0.000326 0.000007 -0.000020 18 H 0.001194 -0.000319 -0.000324 -0.000004 0.000001 -0.000000 19 H 0.530973 -0.000380 0.000099 -0.000001 0.000002 -0.000001 20 H -0.000380 0.526792 0.000053 -0.000012 -0.000009 0.000324 21 S 0.000099 0.000053 16.159687 0.181204 -0.065210 0.006537 22 S -0.000001 -0.000012 0.181204 15.818866 0.241381 -0.072841 23 S 0.000002 -0.000009 -0.065210 0.241381 15.807340 0.240726 24 S -0.000001 0.000324 0.006537 -0.072841 0.240726 15.809319 25 S -0.000131 0.000395 -0.019774 0.006436 -0.064937 0.186830 26 Sc -0.002776 -0.004427 0.267454 -0.038985 -0.050162 -0.039857 25 26 1 C -0.005650 0.065385 2 C 0.002763 0.043073 3 C -0.031496 0.023690 4 C 0.005478 0.073666 5 C -0.007259 -0.033921 6 C 0.008782 0.025561 7 C -0.009435 0.031316 8 C 0.001009 0.052037 9 C 0.001184 0.042159 10 C -0.046941 0.031573 11 H 0.000119 0.003115 12 H 0.000231 -0.006052 13 H -0.002116 -0.005193 14 H 0.006700 0.002925 15 H -0.004772 0.005664 16 H -0.003741 -0.009655 17 H 0.000025 -0.004298 18 H 0.000119 0.001435 19 H -0.000131 -0.002776 20 H 0.000395 -0.004427 21 S -0.019774 0.267454 22 S 0.006436 -0.038985 23 S -0.064937 -0.050162 24 S 0.186830 -0.039857 25 S 16.174815 0.254592 26 Sc 0.254592 19.270759 Mulliken charges: 1 1 C -0.203669 2 C -0.238311 3 C -0.152106 4 C -0.211153 5 C -0.108531 6 C -0.192827 7 C -0.162050 8 C -0.148613 9 C -0.223088 10 C -0.165816 11 H 0.104204 12 H 0.108394 13 H 0.108303 14 H 0.085634 15 H 0.083492 16 H 0.115201 17 H 0.109106 18 H 0.107623 19 H 0.109767 20 H 0.112123 21 S -0.441583 22 S -0.117940 23 S -0.113246 24 S -0.112613 25 S -0.453225 26 Sc 1.000923 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099465 2 C -0.129917 3 C -0.043803 4 C -0.125519 5 C -0.025039 6 C -0.077626 7 C -0.052945 8 C -0.040990 9 C -0.113321 10 C -0.053693 21 S -0.441583 22 S -0.117940 23 S -0.113246 24 S -0.112613 25 S -0.453225 26 Sc 1.000923 APT charges: 1 1 C -0.132282 2 C -0.170006 3 C -0.192249 4 C -0.122601 5 C -0.246296 6 C -0.207992 7 C -0.158789 8 C -0.176054 9 C -0.172000 10 C -0.155777 11 H 0.061751 12 H 0.057847 13 H 0.057412 14 H 0.067993 15 H 0.103404 16 H 0.072344 17 H 0.077388 18 H 0.063852 19 H 0.063683 20 H 0.076454 21 S -0.647808 22 S -0.083865 23 S -0.060364 24 S -0.064595 25 S -0.661750 26 Sc 1.550300 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070531 2 C -0.112159 3 C -0.134837 4 C -0.054609 5 C -0.142891 6 C -0.135648 7 C -0.081401 8 C -0.112203 9 C -0.108317 10 C -0.079323 21 S -0.647808 22 S -0.083865 23 S -0.060364 24 S -0.064595 25 S -0.661750 26 Sc 1.550300 Electronic spatial extent (au): = 4968.8598 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9251 Y= 2.6210 Z= -0.4292 Tot= 6.4931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -165.3130 YY= -166.7618 ZZ= -164.5895 XY= 0.0898 XZ= 0.0475 YZ= 0.1263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2417 YY= -1.2070 ZZ= 0.9653 XY= 0.0898 XZ= 0.0475 YZ= 0.1263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.6669 YYY= -23.6849 ZZZ= -8.4676 XYY= 21.7735 XXY= 30.1104 XXZ= -4.4964 XZZ= -26.1008 YZZ= 15.0829 YYZ= 9.1152 XYZ= -7.6596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3997.1761 YYYY= -2023.5387 ZZZZ= -1733.1880 XXXY= -102.5969 XXXZ= 16.2030 YYYX= 15.1631 YYYZ= 27.0650 ZZZX= -5.5580 ZZZY= -5.6869 XXYY= -1021.2240 XXZZ= -921.6475 YYZZ= -594.5470 XXYZ= 10.7534 YYXZ= 1.6104 ZZXY= 11.2236 N-N= 2.147844473132D+03 E-N=-1.174549302210D+04 KE= 3.129142889004D+03 Exact polarizability: 416.494 4.772 321.651 -1.438 8.481 368.985 Approx polarizability: 566.862 13.448 426.429 -3.767 18.008 527.479 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 103769 LenC2= 30655 LenP2D= 69172. LDataN: DoStor=T MaxTD1=10 Len= 848 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.4544 0.0013 0.0045 0.0047 4.0992 14.1625 Low frequencies --- 21.0625 47.0095 84.2029 Diagonal vibrational polarizability: 64.2996268 54.7518778 33.6099671 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.2121 45.5901 84.0716 Red. masses -- 3.6680 3.9963 12.0416 Frc consts -- 0.0006 0.0049 0.0501 IR Inten -- 0.0832 0.0945 0.4259 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 -0.00 0.12 0.01 0.04 0.13 -0.06 0.05 2 6 0.11 -0.02 -0.18 0.07 -0.02 -0.07 0.14 0.02 0.09 3 6 -0.09 -0.00 -0.17 -0.05 -0.02 -0.05 0.19 -0.01 0.09 4 6 -0.13 0.01 0.03 -0.07 -0.01 0.06 0.21 -0.11 0.05 5 6 0.04 0.00 0.12 0.03 0.01 0.12 0.16 -0.13 0.03 6 6 0.01 -0.02 -0.08 -0.03 0.03 0.20 -0.19 -0.04 -0.06 7 6 -0.08 0.07 -0.02 0.09 -0.11 0.11 -0.13 0.04 -0.07 8 6 -0.06 0.06 0.11 0.07 -0.09 -0.10 -0.05 0.11 -0.06 9 6 0.04 -0.03 0.13 -0.07 0.07 -0.13 -0.06 0.08 -0.05 10 6 0.08 -0.08 0.01 -0.12 0.15 0.06 -0.15 -0.01 -0.06 11 1 0.34 -0.03 0.04 0.21 0.01 0.06 0.09 -0.06 0.04 12 1 0.18 -0.03 -0.32 0.11 -0.04 -0.14 0.12 0.08 0.11 13 1 -0.19 0.01 -0.28 -0.10 -0.03 -0.12 0.21 0.03 0.11 14 1 -0.27 0.03 0.09 -0.15 -0.01 0.10 0.24 -0.15 0.04 15 1 0.05 0.02 0.27 0.04 0.03 0.20 0.16 -0.17 -0.00 16 1 0.02 -0.03 -0.18 -0.05 0.05 0.36 -0.26 -0.11 -0.06 17 1 -0.15 0.13 -0.07 0.18 -0.22 0.19 -0.15 0.04 -0.07 18 1 -0.11 0.11 0.18 0.15 -0.17 -0.21 0.00 0.17 -0.06 19 1 0.07 -0.06 0.23 -0.11 0.12 -0.28 -0.01 0.12 -0.05 20 1 0.15 -0.15 -0.00 -0.22 0.27 0.08 -0.17 -0.05 -0.05 21 16 -0.02 -0.02 0.01 -0.02 0.01 -0.02 0.02 -0.19 0.13 22 16 -0.05 0.03 -0.00 -0.05 0.07 -0.02 -0.08 -0.00 -0.07 23 16 -0.00 0.02 -0.02 -0.00 0.02 -0.06 0.06 0.32 -0.04 24 16 0.02 -0.01 0.02 0.02 -0.05 0.01 -0.13 0.16 -0.03 25 16 0.01 -0.01 0.00 0.02 -0.05 -0.01 0.02 -0.13 -0.03 26 21 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.08 0.02 4 5 6 A A A Frequencies -- 105.7671 108.5624 128.8977 Red. masses -- 10.1941 13.9674 10.2372 Frc consts -- 0.0672 0.0970 0.1002 IR Inten -- 0.9814 6.6676 2.9525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.14 -0.18 -0.00 -0.02 -0.08 -0.16 -0.16 2 6 -0.01 0.02 0.05 -0.19 0.02 -0.04 -0.03 -0.07 -0.06 3 6 -0.10 0.01 0.07 -0.21 0.02 -0.04 0.07 0.07 -0.10 4 6 -0.12 0.04 0.15 -0.21 0.01 -0.01 0.10 0.09 -0.22 5 6 -0.04 0.06 0.20 -0.19 -0.01 -0.00 0.00 -0.05 -0.25 6 6 0.03 -0.02 -0.16 -0.16 0.08 0.01 -0.03 -0.03 -0.10 7 6 0.10 0.01 -0.18 -0.16 0.08 0.01 0.03 0.04 -0.11 8 6 0.06 -0.03 -0.21 -0.16 0.08 0.02 0.03 0.03 -0.10 9 6 -0.05 -0.08 -0.21 -0.16 0.08 0.01 -0.03 -0.03 -0.09 10 6 -0.07 -0.08 -0.17 -0.15 0.09 0.01 -0.07 -0.07 -0.09 11 1 0.10 0.07 0.15 -0.17 -0.01 -0.01 -0.16 -0.27 -0.16 12 1 0.03 0.01 -0.01 -0.18 0.03 -0.05 -0.07 -0.11 0.02 13 1 -0.15 -0.02 0.02 -0.22 0.04 -0.05 0.12 0.15 -0.04 14 1 -0.19 0.03 0.18 -0.22 0.01 -0.01 0.18 0.18 -0.27 15 1 -0.03 0.07 0.26 -0.18 -0.05 0.01 -0.01 -0.06 -0.32 16 1 0.04 0.00 -0.13 -0.17 0.07 0.01 -0.04 -0.04 -0.10 17 1 0.18 0.05 -0.18 -0.15 0.09 0.01 0.06 0.07 -0.11 18 1 0.11 -0.01 -0.24 -0.17 0.08 0.02 0.07 0.06 -0.10 19 1 -0.11 -0.12 -0.23 -0.15 0.08 0.02 -0.04 -0.04 -0.09 20 1 -0.14 -0.11 -0.16 -0.14 0.09 0.01 -0.11 -0.12 -0.08 21 16 -0.07 -0.10 0.16 0.14 -0.02 0.18 -0.08 0.04 0.13 22 16 -0.04 -0.15 -0.05 0.16 -0.02 0.06 -0.17 0.18 0.05 23 16 0.01 -0.08 -0.05 0.30 0.02 0.00 0.01 0.02 -0.08 24 16 0.11 0.08 -0.12 0.15 -0.07 -0.03 0.15 -0.14 0.13 25 16 0.09 0.20 0.10 0.14 -0.13 -0.20 0.09 -0.03 0.14 26 21 -0.01 0.03 0.07 -0.12 0.03 0.00 0.00 0.00 0.10 7 8 9 A A A Frequencies -- 141.8768 148.2748 164.8843 Red. masses -- 11.4092 13.3514 8.7393 Frc consts -- 0.1353 0.1729 0.1400 IR Inten -- 0.1984 2.1787 0.0789 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.17 0.02 0.07 -0.13 -0.05 -0.13 -0.05 -0.00 2 6 0.07 -0.15 0.01 0.05 0.00 -0.10 -0.14 -0.15 -0.01 3 6 0.06 -0.15 0.01 0.00 0.14 -0.12 -0.17 -0.12 -0.02 4 6 0.05 -0.17 0.02 0.00 0.09 -0.08 -0.18 0.01 -0.00 5 6 0.06 -0.20 0.03 0.04 -0.08 -0.03 -0.16 0.06 -0.00 6 6 -0.24 -0.03 -0.00 0.04 -0.02 0.04 -0.08 0.06 -0.02 7 6 -0.21 0.01 -0.01 0.15 0.06 0.01 -0.01 0.15 -0.03 8 6 -0.19 0.03 0.00 0.08 -0.00 0.01 0.11 0.25 -0.02 9 6 -0.18 0.02 0.00 -0.06 -0.11 0.02 0.10 0.23 -0.02 10 6 -0.22 -0.01 0.00 -0.10 -0.14 0.04 -0.01 0.11 -0.02 11 1 0.08 -0.19 0.03 0.10 -0.27 -0.01 -0.12 -0.04 0.00 12 1 0.07 -0.13 -0.01 0.06 -0.01 -0.13 -0.12 -0.22 -0.01 13 1 0.05 -0.13 0.00 -0.03 0.26 -0.16 -0.17 -0.17 -0.02 14 1 0.05 -0.18 0.02 -0.03 0.17 -0.07 -0.20 0.07 -0.00 15 1 0.06 -0.22 0.05 0.04 -0.16 -0.01 -0.16 0.16 0.00 16 1 -0.29 -0.08 0.00 0.05 -0.00 0.05 -0.17 -0.04 -0.02 17 1 -0.22 0.01 -0.01 0.26 0.15 0.01 -0.04 0.15 -0.03 18 1 -0.16 0.06 0.00 0.14 0.03 -0.01 0.18 0.32 -0.02 19 1 -0.16 0.04 0.00 -0.13 -0.17 0.02 0.17 0.28 -0.01 20 1 -0.22 -0.03 0.00 -0.20 -0.21 0.06 -0.04 0.06 -0.01 21 16 0.05 0.19 -0.17 0.02 0.24 0.09 0.06 -0.08 -0.11 22 16 0.12 0.06 -0.01 0.20 -0.07 -0.15 0.03 -0.02 -0.06 23 16 0.00 -0.05 0.01 -0.00 -0.02 -0.03 -0.04 0.02 -0.02 24 16 0.12 0.09 -0.02 -0.21 0.01 -0.20 -0.06 -0.00 -0.01 25 16 0.07 0.21 0.12 -0.05 -0.16 0.08 0.03 -0.08 0.19 26 21 -0.05 -0.12 0.03 -0.05 0.05 0.23 0.17 -0.04 0.05 10 11 12 A A A Frequencies -- 181.3458 211.7743 225.7399 Red. masses -- 27.6271 9.6787 4.6988 Frc consts -- 0.5353 0.2557 0.1411 IR Inten -- 1.8903 35.2106 4.4091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.04 -0.04 -0.07 0.02 -0.03 -0.00 0.03 2 6 -0.01 -0.00 -0.07 -0.04 0.12 -0.00 -0.04 0.17 0.01 3 6 -0.03 0.04 -0.07 -0.04 0.11 -0.00 -0.04 0.25 -0.01 4 6 -0.04 0.01 -0.05 -0.02 -0.09 0.02 -0.03 0.14 0.01 5 6 -0.02 -0.03 -0.04 -0.02 -0.21 0.04 -0.02 -0.02 0.03 6 6 0.01 -0.01 -0.03 0.17 0.17 -0.02 -0.16 -0.24 0.04 7 6 0.07 0.02 -0.05 0.09 0.07 -0.01 -0.04 -0.13 0.02 8 6 0.07 0.02 -0.09 -0.06 -0.06 -0.00 0.12 0.03 -0.00 9 6 0.00 0.00 -0.08 -0.07 -0.06 -0.00 0.10 0.01 0.01 10 6 -0.04 -0.02 -0.05 0.07 0.08 -0.01 -0.08 -0.16 0.03 11 1 0.01 -0.08 -0.03 -0.04 -0.12 0.03 -0.03 -0.07 0.04 12 1 -0.00 -0.01 -0.08 -0.06 0.23 -0.01 -0.04 0.23 0.00 13 1 -0.05 0.08 -0.09 -0.05 0.21 -0.02 -0.05 0.39 -0.03 14 1 -0.05 0.04 -0.04 -0.02 -0.15 0.03 -0.04 0.18 0.00 15 1 -0.01 -0.06 -0.02 -0.01 -0.38 0.06 -0.02 -0.10 0.04 16 1 -0.01 -0.02 -0.00 0.30 0.30 -0.03 -0.30 -0.38 0.06 17 1 0.11 0.02 -0.04 0.13 0.11 -0.01 -0.05 -0.15 0.03 18 1 0.12 0.03 -0.11 -0.14 -0.14 0.01 0.23 0.13 -0.02 19 1 -0.02 -0.00 -0.11 -0.15 -0.13 0.00 0.18 0.09 -0.00 20 1 -0.09 -0.04 -0.04 0.10 0.13 -0.02 -0.13 -0.23 0.04 21 16 -0.36 0.17 -0.29 0.01 -0.05 -0.13 0.04 -0.06 -0.10 22 16 -0.11 -0.30 0.19 0.06 -0.15 -0.19 0.02 0.00 -0.01 23 16 -0.02 0.06 0.25 0.03 0.17 -0.04 0.01 0.02 -0.00 24 16 0.09 0.33 0.11 0.06 -0.09 0.22 0.03 -0.01 0.04 25 16 0.37 -0.28 -0.17 -0.01 0.01 0.14 -0.02 0.04 -0.01 26 21 0.01 0.02 0.09 -0.11 0.06 -0.02 -0.01 -0.01 0.02 13 14 15 A A A Frequencies -- 233.0810 236.1923 254.3672 Red. masses -- 5.6321 5.4435 11.2180 Frc consts -- 0.1803 0.1789 0.4276 IR Inten -- 1.7468 13.6957 6.6167 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.25 -0.06 0.03 -0.17 0.07 -0.00 0.05 -0.00 2 6 0.04 -0.01 -0.03 0.04 -0.21 0.08 -0.01 0.23 -0.02 3 6 0.04 -0.07 -0.01 0.03 0.04 0.05 -0.00 0.22 -0.03 4 6 0.03 0.14 -0.04 0.02 0.24 0.00 0.01 0.02 0.00 5 6 0.02 0.34 -0.07 0.02 0.11 0.02 0.01 -0.06 0.01 6 6 -0.07 -0.06 0.01 0.05 0.10 -0.02 0.10 0.13 -0.02 7 6 -0.11 -0.09 0.01 0.06 0.11 -0.02 -0.01 0.01 -0.01 8 6 -0.14 -0.12 0.02 -0.06 -0.01 0.00 -0.15 -0.12 0.00 9 6 -0.12 -0.10 0.02 -0.14 -0.08 0.01 -0.13 -0.09 -0.00 10 6 -0.08 -0.06 0.01 -0.07 -0.02 -0.00 0.02 0.06 -0.01 11 1 0.04 0.37 -0.08 0.04 -0.34 0.10 -0.01 0.03 -0.01 12 1 0.06 -0.11 -0.02 0.05 -0.38 0.12 -0.03 0.33 -0.03 13 1 0.05 -0.23 0.01 0.03 0.06 0.05 -0.01 0.32 -0.04 14 1 0.03 0.15 -0.04 0.02 0.44 -0.02 0.02 -0.02 0.00 15 1 0.02 0.50 -0.10 0.02 0.20 0.01 0.01 -0.16 0.02 16 1 -0.06 -0.05 0.01 0.12 0.17 -0.03 0.22 0.25 -0.04 17 1 -0.12 -0.11 0.02 0.12 0.18 -0.03 0.01 0.03 -0.01 18 1 -0.18 -0.16 0.03 -0.09 -0.03 0.01 -0.24 -0.20 0.01 19 1 -0.15 -0.13 0.02 -0.22 -0.15 0.02 -0.20 -0.15 -0.00 20 1 -0.07 -0.06 0.01 -0.11 -0.05 0.01 0.07 0.13 -0.02 21 16 -0.01 -0.00 -0.03 0.06 -0.10 -0.12 0.16 -0.17 -0.11 22 16 0.04 -0.07 -0.05 -0.01 0.01 0.01 -0.04 0.16 0.12 23 16 0.05 0.05 -0.01 -0.01 0.00 0.00 -0.09 -0.13 0.02 24 16 0.00 -0.03 0.03 0.01 -0.01 0.02 -0.04 0.10 -0.16 25 16 0.03 -0.05 0.13 -0.05 0.03 -0.13 0.17 -0.13 0.18 26 21 0.02 0.00 -0.01 0.01 0.02 0.09 -0.06 -0.01 -0.01 16 17 18 A A A Frequencies -- 260.0023 286.1885 326.2468 Red. masses -- 3.9440 28.6793 9.5735 Frc consts -- 0.1571 1.3840 0.6004 IR Inten -- 1.4521 6.0828 34.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 -0.07 0.03 -0.05 0.01 -0.03 -0.10 0.06 2 6 -0.00 0.08 -0.06 0.02 0.00 0.00 -0.04 0.09 0.04 3 6 0.01 -0.11 -0.03 0.02 0.01 0.00 -0.04 0.23 0.01 4 6 0.01 -0.15 -0.02 0.02 -0.03 0.01 -0.04 0.13 0.02 5 6 -0.00 0.00 -0.05 0.02 -0.06 0.02 -0.03 -0.07 0.05 6 6 0.00 0.01 0.06 0.08 0.05 0.00 0.02 0.08 0.05 7 6 0.17 0.17 0.03 0.09 0.06 0.00 0.08 0.13 0.03 8 6 0.11 0.11 0.04 0.08 0.04 -0.00 -0.08 -0.01 0.06 9 6 -0.10 -0.08 0.07 0.04 0.01 0.01 -0.22 -0.15 0.07 10 6 -0.17 -0.14 0.08 0.03 0.01 0.01 -0.16 -0.08 0.06 11 1 -0.03 0.29 -0.10 0.03 -0.07 0.02 -0.04 -0.20 0.07 12 1 -0.01 0.16 -0.07 0.02 0.03 -0.00 -0.05 0.12 0.05 13 1 0.01 -0.20 -0.01 0.01 0.04 -0.00 -0.06 0.34 -0.01 14 1 0.03 -0.28 -0.01 0.02 -0.03 0.01 -0.05 0.21 0.02 15 1 -0.00 0.01 -0.06 0.02 -0.08 0.03 -0.03 -0.13 0.06 16 1 0.00 0.01 0.08 0.12 0.10 0.00 0.06 0.13 0.05 17 1 0.30 0.29 0.02 0.12 0.09 -0.00 0.15 0.21 0.02 18 1 0.20 0.19 0.02 0.10 0.06 -0.01 -0.10 -0.01 0.07 19 1 -0.18 -0.16 0.08 0.03 -0.00 0.01 -0.31 -0.23 0.09 20 1 -0.30 -0.27 0.10 0.02 0.00 0.01 -0.25 -0.15 0.08 21 16 0.03 -0.06 -0.03 -0.19 0.01 -0.26 -0.08 0.09 0.10 22 16 -0.02 0.01 0.01 -0.20 -0.03 0.30 -0.01 -0.03 -0.01 23 16 -0.02 -0.01 -0.01 0.65 0.07 0.00 0.01 0.01 0.00 24 16 0.02 0.01 0.01 -0.17 -0.14 -0.27 -0.01 -0.00 0.00 25 16 -0.01 0.03 -0.03 -0.19 0.10 0.21 0.00 -0.00 0.02 26 21 -0.01 0.00 0.02 -0.05 -0.02 -0.01 0.22 -0.12 -0.22 19 20 21 A A A Frequencies -- 330.3255 355.6396 444.4234 Red. masses -- 9.6081 12.8841 31.8292 Frc consts -- 0.6177 0.9601 3.7040 IR Inten -- 36.1460 103.7067 11.1638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 -0.07 -0.01 -0.17 0.02 -0.01 0.01 -0.01 2 6 -0.05 0.23 -0.08 -0.01 -0.12 0.02 -0.01 0.02 -0.00 3 6 -0.05 0.04 -0.06 -0.01 -0.11 0.02 0.00 -0.01 0.00 4 6 -0.03 -0.17 -0.02 -0.00 -0.13 0.03 0.00 -0.01 -0.01 5 6 -0.03 -0.11 -0.03 -0.00 -0.17 0.03 -0.00 -0.01 -0.01 6 6 0.01 0.04 -0.06 -0.12 -0.14 0.03 -0.00 0.00 0.00 7 6 -0.13 -0.08 -0.03 -0.08 -0.10 0.03 0.00 0.00 0.00 8 6 -0.20 -0.15 -0.02 -0.05 -0.07 0.02 0.00 0.00 -0.00 9 6 -0.10 -0.05 -0.05 -0.07 -0.10 0.03 -0.01 -0.00 0.00 10 6 0.04 0.08 -0.05 -0.11 -0.14 0.02 -0.00 0.00 0.00 11 1 -0.07 0.25 -0.09 0.00 -0.27 0.05 -0.01 0.02 -0.01 12 1 -0.06 0.35 -0.11 -0.00 -0.23 0.05 -0.01 0.04 -0.00 13 1 -0.06 0.05 -0.07 -0.00 -0.21 0.03 0.00 -0.02 0.00 14 1 -0.03 -0.30 0.00 -0.00 -0.20 0.04 0.00 -0.01 -0.01 15 1 -0.03 -0.18 -0.03 -0.00 -0.25 0.04 -0.00 -0.01 -0.02 16 1 0.05 0.09 -0.07 -0.19 -0.21 0.04 -0.00 -0.00 -0.00 17 1 -0.19 -0.14 -0.03 -0.12 -0.14 0.03 0.01 0.00 0.00 18 1 -0.29 -0.23 -0.01 -0.12 -0.14 0.03 0.01 0.01 -0.00 19 1 -0.13 -0.08 -0.05 -0.15 -0.18 0.05 -0.01 -0.01 0.00 20 1 0.08 0.13 -0.06 -0.19 -0.22 0.04 -0.01 -0.00 0.00 21 16 -0.00 -0.01 -0.04 0.02 -0.05 -0.02 -0.03 -0.03 -0.01 22 16 -0.02 -0.00 0.01 -0.03 0.02 0.03 -0.16 0.14 -0.39 23 16 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.14 0.74 24 16 -0.01 -0.02 0.02 -0.02 0.00 -0.03 0.18 -0.28 -0.33 25 16 -0.09 0.07 -0.11 0.02 -0.04 0.05 0.04 0.03 -0.02 26 21 0.24 -0.02 0.23 0.14 0.43 -0.09 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 482.2087 504.4924 508.3798 Red. masses -- 31.9438 31.6882 31.3954 Frc consts -- 4.3763 4.7518 4.7807 IR Inten -- 4.7601 20.4465 25.3506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 4 6 -0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 6 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.03 -0.02 0.00 7 6 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 8 6 0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.02 0.02 0.01 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.03 -0.01 12 1 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 13 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 14 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 16 1 0.01 0.01 -0.00 -0.02 -0.01 0.01 -0.06 -0.06 0.01 17 1 0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.04 -0.01 18 1 0.00 -0.00 -0.00 -0.03 -0.03 0.01 0.02 0.02 -0.00 19 1 0.00 0.00 -0.00 0.03 0.03 0.00 0.02 0.02 -0.00 20 1 0.01 0.00 -0.00 -0.02 -0.01 0.01 0.04 0.03 -0.00 21 16 0.04 0.06 -0.03 0.48 0.28 0.02 0.39 0.22 0.01 22 16 0.16 -0.23 0.47 -0.47 -0.28 -0.01 -0.38 -0.22 -0.02 23 16 -0.40 0.49 -0.11 0.00 -0.01 -0.02 0.01 0.00 0.00 24 16 0.18 -0.36 -0.34 0.37 0.23 -0.07 -0.46 -0.26 0.12 25 16 0.03 0.05 0.01 -0.38 -0.22 0.09 0.47 0.26 -0.11 26 21 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 620.2706 627.3477 630.6062 Red. masses -- 5.0303 4.7394 4.7316 Frc consts -- 1.1403 1.0990 1.1086 IR Inten -- 0.0094 2.0293 0.0270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.02 0.02 -0.27 0.04 0.01 -0.11 0.01 2 6 -0.01 0.23 -0.04 -0.01 0.12 -0.00 -0.01 0.09 -0.01 3 6 0.00 -0.21 0.03 -0.02 0.10 -0.03 -0.00 -0.01 -0.00 4 6 0.00 0.12 -0.03 0.03 -0.27 0.05 0.01 -0.06 0.01 5 6 -0.00 0.03 0.01 -0.03 0.34 -0.05 -0.01 0.11 -0.01 6 6 -0.02 -0.03 -0.02 0.09 0.08 -0.01 -0.24 -0.22 0.04 7 6 -0.10 -0.11 0.03 -0.07 -0.06 0.01 0.24 0.22 -0.04 8 6 0.19 0.19 -0.03 0.01 0.01 -0.01 -0.14 -0.13 0.03 9 6 -0.21 -0.21 0.03 0.04 0.04 -0.00 -0.02 -0.02 -0.01 10 6 0.14 0.15 -0.01 -0.08 -0.08 0.01 0.17 0.14 -0.02 11 1 0.00 -0.23 0.03 0.04 -0.43 0.07 0.02 -0.19 0.03 12 1 -0.01 0.31 -0.05 -0.02 0.11 0.01 -0.01 0.08 -0.01 13 1 0.01 -0.27 0.04 -0.02 0.09 -0.03 -0.00 -0.03 -0.00 14 1 0.01 0.16 -0.03 0.04 -0.41 0.06 0.01 -0.10 0.01 15 1 0.00 0.04 0.02 -0.03 0.43 -0.07 -0.01 0.14 -0.02 16 1 -0.03 -0.04 -0.03 0.14 0.14 -0.02 -0.38 -0.37 0.07 17 1 -0.12 -0.13 0.03 -0.08 -0.07 0.01 0.31 0.28 -0.05 18 1 0.25 0.25 -0.03 0.01 0.01 -0.01 -0.16 -0.14 0.04 19 1 -0.27 -0.27 0.05 0.06 0.05 -0.00 -0.01 0.00 -0.02 20 1 0.17 0.18 -0.02 -0.11 -0.10 0.01 0.22 0.19 -0.03 21 16 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 22 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 25 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 21 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 631.4316 778.0693 785.0344 Red. masses -- 5.3489 1.2635 1.2635 Frc consts -- 1.2565 0.4507 0.4588 IR Inten -- 0.4497 2.3640 7.7131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.02 -0.00 0.03 -0.01 0.01 -0.09 0.02 2 6 0.01 -0.28 0.05 0.01 -0.04 0.01 -0.00 -0.03 0.00 3 6 -0.01 0.31 -0.05 0.01 -0.07 0.01 -0.00 0.06 -0.01 4 6 0.01 -0.21 0.04 -0.00 -0.00 0.00 -0.00 0.05 -0.01 5 6 -0.01 0.05 -0.03 -0.01 0.05 -0.01 0.00 -0.03 0.00 6 6 -0.06 -0.06 -0.01 0.06 0.06 -0.01 0.03 0.04 -0.00 7 6 -0.04 -0.04 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 8 6 0.13 0.14 -0.01 -0.04 -0.04 0.01 -0.03 -0.03 0.00 9 6 -0.18 -0.17 0.03 -0.04 -0.04 0.01 0.00 -0.00 -0.00 10 6 0.14 0.14 -0.02 0.01 0.01 -0.00 0.03 0.02 -0.00 11 1 -0.00 0.19 -0.03 0.01 -0.16 0.03 -0.04 0.58 -0.10 12 1 0.01 -0.33 0.07 -0.02 0.29 -0.04 -0.01 0.23 -0.05 13 1 -0.02 0.36 -0.06 -0.04 0.46 -0.07 0.03 -0.42 0.06 14 1 0.01 -0.31 0.05 -0.00 0.02 -0.00 0.01 -0.28 0.04 15 1 -0.01 0.05 -0.04 0.01 -0.29 0.05 -0.01 0.24 -0.05 16 1 -0.10 -0.10 -0.01 -0.34 -0.36 0.06 -0.25 -0.25 0.04 17 1 -0.05 -0.05 0.01 -0.08 -0.08 0.02 -0.00 -0.01 0.01 18 1 0.17 0.16 -0.02 0.27 0.24 -0.05 0.17 0.16 -0.02 19 1 -0.20 -0.19 0.03 0.27 0.25 -0.03 -0.00 -0.01 0.00 20 1 0.18 0.17 -0.02 -0.11 -0.12 0.01 -0.18 -0.19 0.03 21 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 16 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 21 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 793.9864 799.7985 804.1792 Red. masses -- 1.2173 1.1651 1.2198 Frc consts -- 0.4521 0.4391 0.4648 IR Inten -- 127.1237 303.9076 120.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 -0.04 0.01 0.00 0.00 -0.00 2 6 0.00 -0.07 0.01 -0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 -0.02 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 0.01 4 6 -0.00 0.05 -0.01 0.00 -0.05 0.00 -0.00 -0.05 0.00 5 6 -0.00 0.05 -0.01 0.00 -0.05 0.01 -0.00 -0.02 0.00 6 6 -0.05 -0.05 0.01 -0.00 -0.00 0.00 -0.02 -0.02 0.00 7 6 -0.01 -0.01 0.00 0.02 0.02 -0.00 -0.05 -0.06 0.01 8 6 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.04 -0.04 0.01 9 6 0.00 -0.00 -0.00 -0.04 -0.04 0.00 0.02 0.04 0.00 10 6 -0.02 -0.02 0.01 -0.04 -0.04 0.01 0.04 0.05 -0.01 11 1 -0.02 0.25 -0.04 -0.02 0.34 -0.05 -0.01 0.04 -0.01 12 1 -0.04 0.51 -0.08 -0.00 0.09 -0.02 0.01 0.06 0.00 13 1 -0.02 0.15 -0.03 -0.01 0.24 -0.03 -0.03 0.25 -0.04 14 1 0.01 -0.32 0.04 -0.03 0.41 -0.06 -0.01 0.35 -0.05 15 1 0.01 -0.31 0.04 -0.02 0.52 -0.08 -0.01 0.26 -0.03 16 1 0.36 0.36 -0.06 0.05 0.04 -0.01 0.16 0.16 -0.01 17 1 0.16 0.16 -0.02 -0.11 -0.11 0.02 0.37 0.38 -0.06 18 1 0.06 0.08 -0.01 0.00 0.00 -0.01 0.31 0.27 -0.04 19 1 0.07 0.06 -0.01 0.30 0.27 -0.04 -0.20 -0.17 0.04 20 1 0.20 0.21 -0.03 0.28 0.27 -0.04 -0.27 -0.26 0.04 21 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 25 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 21 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 816.3086 840.4506 840.9982 Red. masses -- 1.1304 4.3104 4.3457 Frc consts -- 0.4438 1.7939 1.8109 IR Inten -- 137.1243 0.1630 0.0991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.03 -0.01 -0.07 -0.08 -0.02 -0.02 2 6 -0.00 0.04 -0.01 0.08 0.01 0.04 -0.09 -0.02 -0.13 3 6 0.00 0.04 -0.01 -0.04 0.01 0.06 0.20 -0.02 -0.13 4 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 0.12 0.04 0.21 5 6 -0.00 -0.01 0.00 -0.03 -0.01 -0.03 -0.15 0.00 0.09 6 6 0.00 -0.00 -0.00 0.21 -0.21 0.08 0.06 -0.08 -0.05 7 6 -0.02 -0.02 0.00 -0.05 0.10 0.28 0.06 -0.06 -0.00 8 6 -0.04 -0.04 0.01 -0.13 0.13 -0.06 0.07 -0.04 0.14 9 6 -0.04 -0.03 0.01 -0.05 0.04 -0.09 -0.13 0.14 0.09 10 6 -0.01 -0.01 0.00 0.02 -0.06 -0.21 -0.06 0.03 -0.18 11 1 0.03 -0.24 0.04 -0.04 0.01 -0.09 0.31 0.09 0.05 12 1 0.02 -0.34 0.05 0.08 -0.00 0.05 -0.26 0.02 0.15 13 1 0.04 -0.38 0.07 -0.10 -0.02 -0.00 0.10 0.01 -0.24 14 1 0.01 -0.12 0.02 0.09 -0.02 -0.06 0.02 0.04 0.25 15 1 -0.00 -0.01 0.00 -0.02 0.03 0.10 -0.18 -0.03 -0.22 16 1 0.10 0.10 -0.01 0.17 -0.27 -0.04 0.05 -0.02 0.24 17 1 0.17 0.18 -0.03 -0.17 0.20 0.19 -0.18 0.12 -0.15 18 1 0.40 0.35 -0.07 0.04 -0.13 -0.35 0.12 -0.21 -0.01 19 1 0.34 0.32 -0.03 0.11 -0.12 0.37 -0.13 0.12 0.12 20 1 0.17 0.16 -0.03 -0.20 0.26 -0.16 0.06 -0.08 -0.20 21 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 21 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 841.7315 844.3575 892.0072 Red. masses -- 4.2791 4.0528 1.1441 Frc consts -- 1.7863 1.7024 0.5364 IR Inten -- 0.3130 0.4104 2.4076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.27 0.09 -0.03 -0.14 0.00 0.04 -0.01 2 6 -0.18 -0.01 -0.01 0.19 0.04 0.12 0.00 -0.06 0.01 3 6 -0.08 -0.02 -0.06 -0.13 0.01 0.16 -0.00 0.04 -0.00 4 6 -0.00 -0.03 -0.20 -0.11 -0.00 -0.07 -0.01 -0.03 0.01 5 6 0.29 0.02 -0.00 -0.03 -0.01 -0.07 -0.00 -0.01 -0.01 6 6 0.06 -0.06 -0.03 -0.00 -0.01 -0.07 0.01 0.01 0.00 7 6 0.03 -0.03 0.02 0.08 -0.08 -0.09 0.01 0.01 -0.01 8 6 0.03 -0.02 0.09 0.10 -0.08 0.16 -0.01 -0.02 0.01 9 6 -0.09 0.09 0.05 -0.11 0.13 0.11 0.03 0.03 -0.00 10 6 -0.03 0.02 -0.13 -0.07 0.04 -0.11 -0.03 -0.03 -0.00 11 1 -0.20 -0.02 0.24 -0.18 0.09 -0.22 0.04 -0.35 0.06 12 1 0.03 -0.05 -0.35 0.23 -0.06 0.07 -0.04 0.52 -0.07 13 1 0.24 0.06 0.28 -0.23 0.03 0.05 0.03 -0.36 0.06 14 1 -0.34 -0.07 -0.04 0.19 -0.14 -0.19 -0.02 0.28 -0.03 15 1 0.28 -0.03 -0.11 0.00 0.01 0.29 -0.01 0.08 -0.02 16 1 0.04 -0.04 0.16 -0.03 0.05 0.27 -0.09 -0.09 0.04 17 1 -0.09 0.12 -0.09 -0.19 -0.01 -0.21 -0.11 -0.09 -0.00 18 1 0.11 -0.12 -0.04 0.14 -0.13 0.10 0.17 0.15 -0.02 19 1 -0.05 0.09 0.10 -0.16 0.15 0.00 -0.28 -0.25 0.04 20 1 0.02 -0.03 -0.14 0.23 -0.07 -0.17 0.27 0.24 -0.05 21 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 24 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 900.3707 903.7124 910.8189 Red. masses -- 1.1540 1.1525 1.1363 Frc consts -- 0.5512 0.5546 0.5554 IR Inten -- 4.6768 4.1993 3.3866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.01 2 6 0.01 -0.03 0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 3 6 0.00 -0.01 0.01 -0.00 0.03 -0.00 -0.01 0.03 0.00 4 6 -0.01 0.05 -0.01 -0.00 -0.05 0.00 -0.01 -0.02 0.00 5 6 0.00 -0.06 0.01 -0.00 0.03 -0.01 -0.01 0.00 -0.01 6 6 -0.02 -0.02 0.00 -0.03 -0.04 0.00 0.02 0.01 -0.01 7 6 0.02 0.01 0.00 0.04 0.03 -0.00 -0.04 -0.05 0.00 8 6 0.00 0.01 0.01 -0.01 -0.00 0.01 0.04 0.03 0.00 9 6 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 -0.03 -0.02 0.01 10 6 0.02 0.03 -0.01 0.04 0.03 -0.01 -0.00 0.02 -0.01 11 1 0.02 -0.43 0.07 0.01 0.09 -0.02 0.01 -0.12 0.01 12 1 -0.01 0.27 -0.05 -0.01 0.10 -0.01 -0.02 0.30 -0.04 13 1 0.00 0.07 0.01 0.03 -0.31 0.06 0.02 -0.26 0.06 14 1 0.01 -0.41 0.05 -0.02 0.41 -0.06 -0.00 0.20 -0.04 15 1 -0.02 0.54 -0.08 0.01 -0.30 0.05 -0.00 -0.03 0.02 16 1 0.17 0.17 -0.02 0.28 0.28 -0.04 -0.12 -0.13 0.03 17 1 -0.14 -0.15 0.02 -0.30 -0.30 0.05 0.39 0.38 -0.06 18 1 -0.06 -0.04 0.02 0.05 0.05 0.00 -0.38 -0.34 0.07 19 1 0.14 0.14 -0.03 0.17 0.17 -0.03 0.29 0.27 -0.03 20 1 -0.23 -0.23 0.03 -0.31 -0.32 0.04 -0.09 -0.06 0.01 21 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 25 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 21 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1036.8294 1039.9820 1041.7907 Red. masses -- 1.4180 1.4127 1.4050 Frc consts -- 0.8982 0.9002 0.8984 IR Inten -- 16.9931 33.1973 13.4817 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 0.01 0.00 0.02 -0.02 0.00 0.02 2 6 -0.05 -0.01 -0.08 -0.01 -0.00 -0.02 0.02 0.00 0.00 3 6 -0.04 0.01 0.09 -0.01 0.00 0.02 -0.02 -0.00 -0.01 4 6 0.04 -0.01 -0.04 0.01 -0.00 -0.01 0.02 0.00 0.03 5 6 -0.10 -0.01 0.00 -0.03 -0.00 -0.00 0.01 -0.00 -0.01 6 6 0.02 -0.02 0.00 -0.07 0.07 0.00 0.02 -0.01 0.06 7 6 -0.01 0.01 -0.01 0.04 -0.03 0.03 0.02 -0.04 -0.09 8 6 0.01 -0.00 0.02 -0.04 0.03 -0.08 -0.04 0.04 0.02 9 6 0.01 -0.01 -0.02 -0.02 0.03 0.07 0.06 -0.06 -0.00 10 6 -0.01 0.01 0.01 0.02 -0.03 -0.06 -0.04 0.03 -0.07 11 1 0.52 0.06 0.15 0.12 0.01 0.04 -0.12 -0.01 0.00 12 1 0.13 -0.05 -0.40 0.05 -0.01 -0.12 0.08 -0.04 -0.08 13 1 0.15 0.08 0.31 0.01 0.01 0.06 -0.12 -0.03 -0.12 14 1 0.47 -0.01 -0.24 0.14 -0.00 -0.06 0.03 0.01 0.02 15 1 -0.11 -0.02 -0.05 -0.03 -0.01 -0.04 -0.00 -0.02 -0.14 16 1 0.02 -0.03 -0.01 -0.07 0.12 0.16 -0.00 0.09 0.55 17 1 -0.09 0.08 -0.07 0.38 -0.34 0.26 0.01 -0.06 -0.09 18 1 -0.02 0.06 0.09 0.02 -0.08 -0.21 -0.23 0.34 0.35 19 1 -0.04 0.01 -0.11 0.13 -0.09 0.46 0.19 -0.15 0.28 20 1 -0.09 0.10 0.03 0.32 -0.34 -0.13 -0.24 0.26 -0.04 21 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 22 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 21 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1046.5415 1077.2370 1077.8555 Red. masses -- 1.3992 1.2106 1.2046 Frc consts -- 0.9029 0.8277 0.8245 IR Inten -- 32.8701 0.4454 0.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.08 0.04 0.01 0.04 0.02 -0.00 0.00 2 6 -0.08 -0.00 0.01 -0.03 0.01 0.05 0.01 0.01 0.01 3 6 0.07 0.00 0.00 -0.05 -0.01 -0.03 -0.00 -0.00 0.01 4 6 -0.06 -0.01 -0.08 0.01 0.00 -0.04 -0.02 0.00 0.01 5 6 0.00 0.01 0.05 0.02 -0.01 -0.02 -0.00 -0.00 -0.03 6 6 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.01 0.07 7 6 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.04 0.03 0.01 8 6 -0.01 0.01 -0.00 0.02 -0.02 -0.02 -0.01 0.02 -0.03 9 6 0.02 -0.02 0.00 0.01 -0.02 0.03 -0.00 -0.01 -0.05 10 6 -0.01 0.01 -0.02 -0.01 0.01 0.02 0.05 -0.05 -0.00 11 1 0.30 0.04 -0.04 0.41 0.04 0.12 0.13 0.02 0.02 12 1 -0.30 0.03 0.39 -0.25 0.06 0.42 -0.00 -0.00 0.04 13 1 0.37 0.10 0.33 -0.32 -0.08 -0.33 0.02 0.01 0.04 14 1 -0.21 -0.04 -0.02 0.21 -0.02 -0.13 -0.15 -0.00 0.06 15 1 0.04 0.08 0.49 0.01 -0.01 -0.15 -0.02 -0.03 -0.21 16 1 -0.01 0.03 0.18 -0.01 0.03 0.04 -0.02 0.10 0.56 17 1 0.02 -0.03 -0.02 -0.16 0.14 -0.12 -0.23 0.25 -0.14 18 1 -0.06 0.09 0.08 0.13 -0.19 -0.21 -0.03 -0.00 -0.03 19 1 0.04 -0.07 0.11 0.11 -0.06 0.22 -0.10 0.08 -0.32 20 1 -0.05 0.06 -0.02 -0.10 0.09 0.04 0.37 -0.41 -0.07 21 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 23 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 21 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 1080.9722 1082.3767 1159.0003 Red. masses -- 1.2052 1.2030 5.7122 Frc consts -- 0.8297 0.8304 4.5208 IR Inten -- 0.1777 0.4451 0.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.03 0.01 0.02 -0.03 0.02 0.15 2 6 -0.00 0.01 0.04 -0.04 -0.01 -0.01 0.14 0.02 0.08 3 6 -0.03 -0.01 -0.00 -0.01 -0.00 -0.05 0.12 -0.01 -0.11 4 6 -0.02 0.00 -0.02 0.06 -0.00 -0.03 -0.06 -0.02 -0.14 5 6 0.01 -0.01 -0.04 0.02 0.01 0.07 -0.17 -0.01 0.02 6 6 0.02 -0.02 -0.02 0.01 -0.00 0.01 0.17 -0.17 0.04 7 6 0.03 -0.03 0.04 -0.00 0.00 0.02 0.06 -0.09 -0.21 8 6 -0.03 0.03 0.05 -0.01 0.02 0.01 -0.13 0.11 -0.18 9 6 -0.02 0.03 -0.03 -0.01 0.00 -0.03 -0.14 0.17 0.11 10 6 -0.00 -0.01 -0.03 0.01 -0.02 -0.01 0.04 -0.01 0.24 11 1 0.32 0.04 0.08 -0.23 -0.04 -0.02 -0.05 0.00 0.18 12 1 -0.12 0.01 0.26 -0.08 0.01 0.06 0.18 -0.00 0.06 13 1 -0.12 -0.02 -0.11 -0.20 -0.07 -0.26 0.17 -0.03 -0.09 14 1 -0.08 -0.01 0.01 0.52 -0.00 -0.24 -0.06 -0.05 -0.17 15 1 -0.02 -0.04 -0.29 0.06 0.10 0.55 -0.19 -0.02 0.04 16 1 0.02 -0.07 -0.20 0.00 0.01 0.11 0.17 -0.22 0.06 17 1 0.31 -0.27 0.23 0.03 -0.02 0.03 0.05 -0.14 -0.24 18 1 -0.21 0.30 0.36 -0.08 0.11 0.12 -0.18 0.12 -0.18 19 1 -0.15 0.10 -0.31 -0.08 0.07 -0.22 -0.19 0.17 0.11 20 1 0.08 -0.05 -0.05 0.15 -0.15 -0.04 0.03 -0.04 0.27 21 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 24 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 21 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 1160.6404 1280.4775 1281.8004 Red. masses -- 5.6948 1.2809 1.2793 Frc consts -- 4.5198 1.2374 1.2384 IR Inten -- 0.1893 0.0091 0.1738 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.23 0.03 0.00 0.01 -0.06 -0.01 -0.01 2 6 -0.21 -0.03 -0.12 0.01 -0.00 -0.02 -0.03 0.01 0.06 3 6 -0.18 0.01 0.17 -0.02 -0.00 -0.02 0.04 0.01 0.05 4 6 0.10 0.04 0.21 -0.02 0.00 0.01 0.06 -0.00 -0.03 5 6 0.25 0.01 -0.03 0.00 0.00 0.02 -0.01 -0.01 -0.06 6 6 0.12 -0.11 0.03 0.00 -0.01 -0.06 0.00 -0.01 -0.03 7 6 0.04 -0.06 -0.14 -0.04 0.04 -0.03 -0.02 0.02 -0.01 8 6 -0.09 0.08 -0.12 -0.03 0.04 0.05 -0.01 0.01 0.02 9 6 -0.09 0.11 0.07 0.02 -0.02 0.06 0.01 -0.01 0.02 10 6 0.03 -0.00 0.16 0.04 -0.05 -0.01 0.02 -0.02 -0.00 11 1 0.09 -0.00 -0.26 -0.16 -0.02 -0.03 0.39 0.04 0.08 12 1 -0.27 -0.00 -0.08 -0.08 0.02 0.14 0.21 -0.04 -0.35 13 1 -0.26 0.03 0.14 0.11 0.03 0.12 -0.27 -0.07 -0.30 14 1 0.11 0.08 0.24 0.15 -0.00 -0.07 -0.37 0.00 0.17 15 1 0.28 0.02 -0.07 -0.02 -0.03 -0.17 0.04 0.07 0.41 16 1 0.12 -0.14 0.04 -0.02 0.08 0.40 -0.01 0.03 0.16 17 1 0.04 -0.10 -0.15 0.27 -0.25 0.19 0.11 -0.10 0.08 18 1 -0.12 0.09 -0.12 0.18 -0.24 -0.28 0.07 -0.10 -0.11 19 1 -0.13 0.12 0.06 -0.15 0.11 -0.36 -0.06 0.05 -0.15 20 1 0.03 -0.03 0.18 -0.28 0.30 0.06 -0.11 0.12 0.02 21 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 1405.5005 1409.3533 1411.5608 Red. masses -- 5.8273 5.8393 5.9220 Frc consts -- 6.7823 6.8336 6.9522 IR Inten -- 0.1053 2.0877 0.3995 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.10 0.22 0.02 -0.01 -0.15 -0.02 -0.16 2 6 -0.09 0.00 -0.03 -0.14 0.03 0.21 0.10 0.01 0.12 3 6 0.12 0.00 0.03 -0.07 -0.05 -0.19 -0.22 -0.02 -0.11 4 6 -0.15 0.01 0.11 0.07 0.03 0.09 0.26 -0.01 -0.15 5 6 -0.01 -0.03 -0.20 -0.09 -0.03 -0.11 -0.01 0.04 0.31 6 6 -0.02 0.07 0.32 0.07 -0.09 -0.01 -0.00 0.03 0.21 7 6 -0.15 0.11 -0.19 -0.11 0.14 0.03 -0.11 0.09 -0.12 8 6 0.12 -0.09 0.03 0.09 -0.14 -0.23 0.09 -0.08 -0.01 9 6 -0.13 0.10 -0.04 0.09 -0.06 0.27 -0.07 0.06 0.02 10 6 0.18 -0.19 -0.12 -0.13 0.14 -0.07 0.10 -0.10 -0.09 11 1 -0.19 -0.00 0.03 -0.18 -0.03 -0.10 0.26 -0.00 -0.08 12 1 -0.08 -0.02 -0.05 0.14 -0.04 -0.26 0.18 0.03 -0.01 13 1 -0.03 -0.01 -0.14 0.22 0.05 0.13 0.12 0.03 0.27 14 1 0.19 0.00 -0.04 0.06 0.02 0.11 -0.27 0.00 0.09 15 1 0.04 0.04 0.23 -0.07 0.02 0.15 -0.08 -0.05 -0.33 16 1 0.01 -0.07 -0.38 0.08 -0.07 0.04 0.02 -0.05 -0.24 17 1 0.22 -0.19 0.04 0.04 -0.04 0.16 0.13 -0.12 0.04 18 1 0.02 -0.03 0.16 -0.16 0.22 0.18 -0.02 0.01 0.12 19 1 -0.02 0.08 0.16 -0.15 0.11 -0.29 -0.03 0.07 0.05 20 1 -0.24 0.22 -0.04 0.10 -0.13 -0.13 -0.14 0.12 -0.04 21 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 16 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 25 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 21 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 1412.0149 1477.8501 1479.3749 Red. masses -- 5.8365 2.6578 2.6661 Frc consts -- 6.8562 3.4201 3.4378 IR Inten -- 0.1832 0.0105 0.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.02 -0.04 0.12 0.02 0.07 0.06 0.01 0.06 2 6 -0.14 0.03 0.26 -0.01 -0.02 -0.11 0.02 -0.01 -0.08 3 6 -0.11 -0.05 -0.23 -0.04 0.01 0.09 -0.05 0.00 0.05 4 6 0.12 0.03 0.08 0.14 -0.00 -0.08 0.10 0.00 -0.03 5 6 -0.11 -0.03 -0.08 -0.11 -0.01 -0.00 -0.07 -0.01 -0.03 6 6 -0.06 0.07 -0.05 0.07 -0.07 0.04 -0.06 0.08 0.11 7 6 0.12 -0.14 0.00 -0.08 0.07 -0.09 0.12 -0.12 0.01 8 6 -0.09 0.14 0.19 0.00 0.01 0.11 -0.09 0.09 -0.05 9 6 -0.06 0.04 -0.23 0.03 -0.04 -0.09 0.06 -0.04 0.15 10 6 0.09 -0.10 0.08 -0.09 0.10 0.03 0.02 -0.04 -0.12 11 1 -0.17 -0.03 -0.12 -0.36 -0.03 -0.03 -0.19 -0.01 0.02 12 1 0.18 -0.03 -0.29 -0.21 0.02 0.20 -0.14 0.02 0.18 13 1 0.27 0.06 0.19 -0.19 -0.02 -0.04 -0.08 -0.00 0.03 14 1 0.01 0.02 0.15 -0.39 0.00 0.16 -0.24 0.00 0.12 15 1 -0.09 0.02 0.12 -0.13 0.01 0.07 -0.06 0.02 0.13 16 1 -0.08 0.07 0.02 0.09 -0.09 -0.03 -0.06 -0.00 -0.38 17 1 -0.07 0.06 -0.15 0.24 -0.23 0.12 -0.25 0.22 -0.27 18 1 0.14 -0.19 -0.19 0.15 -0.18 -0.11 -0.02 -0.00 -0.20 19 1 0.12 -0.12 0.23 0.12 -0.12 0.12 -0.18 0.13 -0.43 20 1 -0.05 0.08 0.12 0.26 -0.27 -0.04 -0.15 0.13 -0.11 21 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 26 21 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 1479.9137 1482.1909 3194.4616 Red. masses -- 2.6647 2.6861 1.0859 Frc consts -- 3.4385 3.4768 6.5290 IR Inten -- 0.3247 0.4305 0.9496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.06 0.15 -0.00 -0.09 -0.00 0.00 0.00 2 6 -0.02 0.01 0.08 -0.16 0.00 0.06 -0.00 -0.00 -0.00 3 6 0.05 -0.00 -0.05 0.15 0.02 0.10 0.01 -0.00 -0.01 4 6 -0.11 -0.00 0.03 -0.05 -0.02 -0.12 0.00 0.00 0.00 5 6 0.07 0.01 0.03 -0.03 0.03 0.19 -0.00 -0.00 -0.00 6 6 0.04 -0.02 0.15 -0.02 0.02 -0.01 0.03 -0.03 0.01 7 6 0.00 -0.02 -0.12 0.02 -0.02 0.02 -0.01 0.01 0.03 8 6 -0.08 0.10 0.11 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 9 6 0.09 -0.09 0.01 -0.01 0.01 0.02 -0.01 0.02 0.01 10 6 -0.11 0.10 -0.06 0.02 -0.02 -0.01 -0.01 0.00 -0.06 11 1 0.21 0.01 -0.01 -0.29 -0.05 -0.21 0.01 -0.00 -0.03 12 1 0.16 -0.02 -0.20 0.05 -0.05 -0.35 0.05 0.01 0.03 13 1 0.09 0.00 -0.03 -0.30 -0.08 -0.41 -0.07 0.00 0.06 14 1 0.26 -0.00 -0.14 -0.07 -0.03 -0.15 -0.02 -0.01 -0.05 15 1 0.07 -0.02 -0.13 -0.11 -0.08 -0.51 0.00 0.00 -0.00 16 1 0.07 -0.13 -0.38 -0.02 0.02 0.00 -0.36 0.34 -0.08 17 1 0.11 -0.12 -0.07 -0.06 0.05 -0.03 0.10 -0.15 -0.33 18 1 0.20 -0.27 -0.34 -0.03 0.04 0.02 0.02 -0.02 0.03 19 1 0.01 -0.05 -0.23 -0.03 0.03 -0.03 0.16 -0.19 -0.12 20 1 0.23 -0.26 -0.15 -0.06 0.06 0.01 0.13 -0.02 0.70 21 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 21 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 3196.3092 3199.4473 3202.7389 Red. masses -- 1.0856 1.0866 1.0878 Frc consts -- 6.5344 6.5532 6.5743 IR Inten -- 0.2303 2.4351 10.0886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.01 -0.00 -0.02 0.01 -0.01 -0.05 2 6 -0.03 -0.01 -0.02 0.02 0.00 0.01 0.02 0.00 0.01 3 6 0.03 -0.00 -0.03 -0.02 0.00 0.02 0.02 -0.00 -0.02 4 6 0.01 0.00 0.02 -0.01 -0.00 -0.02 0.02 0.01 0.04 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 6 6 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 7 6 0.01 -0.01 -0.03 0.01 -0.02 -0.04 0.00 0.00 0.00 8 6 0.01 -0.01 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 9 6 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.00 0.00 11 1 0.08 -0.06 -0.34 -0.06 0.05 0.27 -0.14 0.10 0.62 12 1 0.41 0.07 0.23 -0.25 -0.04 -0.14 -0.20 -0.03 -0.11 13 1 -0.37 0.02 0.32 0.23 -0.01 -0.21 -0.29 0.02 0.26 14 1 -0.11 -0.04 -0.25 0.08 0.03 0.19 -0.23 -0.07 -0.50 15 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 0.25 0.00 -0.03 16 1 0.11 -0.10 0.02 0.08 -0.08 0.02 0.03 -0.02 0.01 17 1 -0.10 0.15 0.34 -0.15 0.22 0.49 0.00 -0.00 -0.00 18 1 -0.16 0.14 -0.22 -0.19 0.16 -0.25 0.01 -0.01 0.02 19 1 0.13 -0.15 -0.10 0.18 -0.21 -0.14 0.01 -0.01 -0.01 20 1 0.02 -0.00 0.10 0.07 -0.01 0.36 -0.01 0.00 -0.04 21 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 21 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 3216.2021 3218.4834 3220.0517 Red. masses -- 1.0971 1.0963 1.0983 Frc consts -- 6.6861 6.6908 6.7096 IR Inten -- 0.4183 38.9790 17.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.03 0.01 -0.00 -0.03 -0.00 0.00 0.00 2 6 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 0.01 0.00 0.00 3 6 0.01 -0.00 -0.01 0.02 -0.00 -0.02 0.01 -0.00 -0.01 4 6 -0.02 -0.01 -0.04 -0.02 -0.01 -0.04 -0.00 -0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.05 -0.01 7 6 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.00 0.01 0.03 8 6 0.02 -0.02 0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.02 9 6 -0.02 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.02 10 6 0.01 -0.00 0.03 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 11 1 -0.08 0.06 0.33 -0.08 0.06 0.34 0.01 -0.01 -0.05 12 1 0.20 0.03 0.11 0.29 0.05 0.16 -0.07 -0.01 -0.04 13 1 -0.14 0.01 0.12 -0.26 0.02 0.22 -0.06 0.00 0.06 14 1 0.18 0.06 0.40 0.20 0.06 0.44 0.03 0.01 0.07 15 1 -0.02 -0.00 -0.00 -0.04 -0.00 0.00 -0.05 -0.00 0.00 16 1 -0.04 0.04 -0.01 0.01 -0.01 -0.00 0.55 -0.51 0.12 17 1 0.09 -0.14 -0.30 -0.07 0.10 0.23 0.07 -0.11 -0.25 18 1 -0.22 0.19 -0.29 0.18 -0.16 0.24 0.19 -0.16 0.25 19 1 0.24 -0.29 -0.18 -0.23 0.27 0.17 0.21 -0.25 -0.16 20 1 -0.07 0.01 -0.35 0.05 -0.01 0.25 0.04 -0.00 0.23 21 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 21 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3227.1470 3234.5809 3247.7787 Red. masses -- 1.1017 1.1060 1.1008 Frc consts -- 6.7604 6.8176 6.8411 IR Inten -- 11.1755 7.9930 0.5049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.02 2 6 -0.05 -0.01 -0.03 -0.01 -0.00 -0.01 0.01 0.00 0.00 3 6 -0.04 0.00 0.04 -0.01 0.00 0.01 0.01 -0.00 -0.01 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.02 5 6 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.08 -0.00 0.01 6 6 -0.01 0.01 -0.00 0.02 -0.02 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 0.01 0.01 -0.01 -0.03 -0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.03 0.03 -0.04 0.00 -0.00 0.00 9 6 0.01 -0.01 -0.00 -0.03 0.04 0.02 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.01 0.01 -0.00 0.03 -0.00 0.00 -0.00 11 1 -0.06 0.04 0.24 -0.01 0.01 0.04 0.05 -0.04 -0.23 12 1 0.56 0.09 0.32 0.14 0.02 0.08 -0.10 -0.02 -0.05 13 1 0.41 -0.03 -0.37 0.10 -0.01 -0.09 -0.08 0.00 0.07 14 1 -0.10 -0.03 -0.22 -0.02 -0.00 -0.03 0.10 0.03 0.23 15 1 0.27 0.01 -0.03 0.07 0.00 -0.01 0.92 0.02 -0.09 16 1 0.13 -0.12 0.03 -0.21 0.20 -0.05 0.00 -0.00 0.00 17 1 0.03 -0.05 -0.11 -0.08 0.13 0.28 0.00 -0.00 -0.00 18 1 -0.04 0.03 -0.05 0.32 -0.28 0.43 -0.01 0.01 -0.01 19 1 -0.05 0.07 0.04 0.32 -0.38 -0.25 -0.01 0.01 0.00 20 1 0.02 -0.00 0.12 -0.05 0.01 -0.27 0.00 -0.00 0.00 21 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 26 21 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 16 and mass 31.97207 Atom 22 has atomic number 16 and mass 31.97207 Atom 23 has atomic number 16 and mass 31.97207 Atom 24 has atomic number 16 and mass 31.97207 Atom 25 has atomic number 16 and mass 31.97207 Atom 26 has atomic number 21 and mass 44.95591 Molecular mass: 334.89452 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3918.913576719.368196864.48874 X 1.00000 0.00105 0.00004 Y -0.00105 0.99842 -0.05623 Z -0.00010 0.05623 0.99842 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02210 0.01289 0.01262 Rotational constants (GHZ): 0.46052 0.26859 0.26291 Zero-point vibrational energy 461324.8 (Joules/Mol) 110.25928 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.76 65.59 120.96 152.18 156.20 (Kelvin) 185.46 204.13 213.33 237.23 260.92 304.70 324.79 335.35 339.83 365.98 374.09 411.76 469.40 475.26 511.69 639.43 693.79 725.85 731.45 892.43 902.61 907.30 908.49 1119.47 1129.49 1142.37 1150.73 1157.03 1174.49 1209.22 1210.01 1211.06 1214.84 1283.40 1295.43 1300.24 1310.47 1491.77 1496.30 1498.90 1505.74 1549.90 1550.79 1555.28 1557.30 1667.54 1669.90 1842.32 1844.22 2022.20 2027.75 2030.92 2031.57 2126.30 2128.49 2129.27 2132.54 4596.12 4598.78 4603.29 4608.03 4627.40 4630.68 4632.94 4643.14 4653.84 4672.83 Zero-point correction= 0.175709 (Hartree/Particle) Thermal correction to Energy= 0.193126 Thermal correction to Enthalpy= 0.194070 Thermal correction to Gibbs Free Energy= 0.129234 Sum of electronic and zero-point Energies= -3138.515847 Sum of electronic and thermal Energies= -3138.498430 Sum of electronic and thermal Enthalpies= -3138.497486 Sum of electronic and thermal Free Energies= -3138.562322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.188 63.810 136.458 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.321 Rotational 0.889 2.981 33.557 Vibrational 119.411 57.849 59.580 Vibration 1 0.593 1.986 6.932 Vibration 2 0.595 1.979 5.000 Vibration 3 0.601 1.960 3.794 Vibration 4 0.605 1.945 3.345 Vibration 5 0.606 1.942 3.294 Vibration 6 0.611 1.924 2.962 Vibration 7 0.615 1.911 2.778 Vibration 8 0.618 1.905 2.694 Vibration 9 0.623 1.886 2.493 Vibration 10 0.630 1.865 2.315 Vibration 11 0.643 1.823 2.028 Vibration 12 0.650 1.802 1.913 Vibration 13 0.654 1.790 1.855 Vibration 14 0.655 1.785 1.831 Vibration 15 0.665 1.755 1.700 Vibration 16 0.668 1.746 1.662 Vibration 17 0.684 1.699 1.496 Vibration 18 0.710 1.623 1.279 Vibration 19 0.713 1.615 1.258 Vibration 20 0.731 1.564 1.141 Vibration 21 0.804 1.373 0.813 Vibration 22 0.838 1.290 0.704 Vibration 23 0.860 1.240 0.647 Vibration 24 0.864 1.231 0.638 Vibration 25 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.360121D-59 -59.443552 -136.873836 Total V=0 0.238267D+22 21.377065 49.222510 Vib (Bot) 0.310624D-74 -74.507764 -171.560468 Vib (Bot) 1 0.120360D+02 1.080483 2.487903 Vib (Bot) 2 0.453623D+01 0.656695 1.512097 Vib (Bot) 3 0.244804D+01 0.388818 0.895286 Vib (Bot) 4 0.193815D+01 0.287387 0.661733 Vib (Bot) 5 0.188715D+01 0.275807 0.635069 Vib (Bot) 6 0.158204D+01 0.199217 0.458714 Vib (Bot) 7 0.143245D+01 0.156080 0.359389 Vib (Bot) 8 0.136820D+01 0.136148 0.313494 Vib (Bot) 9 0.122424D+01 0.087866 0.202318 Vib (Bot) 10 0.110704D+01 0.044163 0.101689 Vib (Bot) 11 0.937197D+00 -0.028169 -0.064862 Vib (Bot) 12 0.874113D+00 -0.058432 -0.134545 Vib (Bot) 13 0.843875D+00 -0.073722 -0.169751 Vib (Bot) 14 0.831604D+00 -0.080083 -0.184399 Vib (Bot) 15 0.765683D+00 -0.115951 -0.266987 Vib (Bot) 16 0.747037D+00 -0.126658 -0.291641 Vib (Bot) 17 0.669588D+00 -0.174192 -0.401092 Vib (Bot) 18 0.574030D+00 -0.241065 -0.555074 Vib (Bot) 19 0.565529D+00 -0.247545 -0.569994 Vib (Bot) 20 0.516873D+00 -0.286617 -0.659959 Vib (Bot) 21 0.387605D+00 -0.411611 -0.947769 Vib (Bot) 22 0.346176D+00 -0.460703 -1.060807 Vib (Bot) 23 0.324477D+00 -0.488816 -1.125539 Vib (Bot) 24 0.320875D+00 -0.493664 -1.136703 Vib (Bot) 25 0.235702D+00 -0.627638 -1.445189 Vib (V=0) 0.205519D+07 6.312852 14.535879 Vib (V=0) 1 0.125464D+02 1.098519 2.529433 Vib (V=0) 2 0.506370D+01 0.704468 1.622098 Vib (V=0) 3 0.299857D+01 0.476915 1.098137 Vib (V=0) 4 0.250160D+01 0.398219 0.916932 Vib (V=0) 5 0.245227D+01 0.389568 0.897013 Vib (V=0) 6 0.215917D+01 0.334287 0.769724 Vib (V=0) 7 0.201721D+01 0.304751 0.701715 Vib (V=0) 8 0.195670D+01 0.291523 0.671257 Vib (V=0) 9 0.182241D+01 0.260645 0.600157 Vib (V=0) 10 0.171472D+01 0.234192 0.539248 Vib (V=0) 11 0.156223D+01 0.193746 0.446116 Vib (V=0) 12 0.150701D+01 0.178117 0.410129 Vib (V=0) 13 0.148088D+01 0.170520 0.392636 Vib (V=0) 14 0.147034D+01 0.167419 0.385496 Vib (V=0) 15 0.141448D+01 0.150596 0.346761 Vib (V=0) 16 0.139892D+01 0.145794 0.335703 Vib (V=0) 17 0.133567D+01 0.125700 0.289435 Vib (V=0) 18 0.126126D+01 0.100803 0.232108 Vib (V=0) 19 0.125487D+01 0.098597 0.227029 Vib (V=0) 20 0.121914D+01 0.086052 0.198143 Vib (V=0) 21 0.113264D+01 0.054093 0.124554 Vib (V=0) 22 0.110814D+01 0.044596 0.102686 Vib (V=0) 23 0.109606D+01 0.039834 0.091720 Vib (V=0) 24 0.109411D+01 0.039059 0.089937 Vib (V=0) 25 0.105277D+01 0.022334 0.051425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240888D+09 8.381816 19.299844 Rotational 0.481279D+07 6.682397 15.386787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066956 0.000178679 -0.000137801 2 6 -0.000164206 0.000083442 0.000104557 3 6 -0.000116684 -0.000024728 0.000394165 4 6 -0.000040811 0.000166717 0.000269217 5 6 0.000234567 -0.000088421 0.000158395 6 6 -0.000065659 0.000005770 0.000164735 7 6 0.000024500 -0.000210868 0.000269800 8 6 -0.000001409 -0.000129832 0.000060105 9 6 -0.000112273 0.000103903 0.000001917 10 6 -0.000149646 0.000171669 0.000330205 11 1 0.000000140 0.000016594 0.000034138 12 1 0.000019480 0.000008862 0.000040772 13 1 0.000029444 -0.000039014 0.000042913 14 1 -0.000008269 -0.000033784 0.000031721 15 1 -0.000063844 0.000055663 -0.000013592 16 1 -0.000057175 -0.000017798 -0.000029505 17 1 0.000017835 0.000048627 -0.000026521 18 1 0.000031582 0.000050584 0.000008266 19 1 0.000029793 -0.000008687 -0.000038874 20 1 -0.000021633 -0.000048800 -0.000014340 21 16 0.000161949 0.000154012 -0.000087579 22 16 0.000053436 -0.000254979 -0.000185218 23 16 -0.000086622 0.000067946 -0.000005310 24 16 0.000048865 -0.000094521 0.000159316 25 16 -0.000039547 -0.000057195 -0.000026754 26 21 0.000343141 -0.000103841 -0.001504727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504727 RMS 0.000210467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000309780 RMS 0.000057780 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00010 0.00115 0.00463 0.00586 0.00718 Eigenvalues --- 0.01085 0.01111 0.01115 0.01124 0.01169 Eigenvalues --- 0.01221 0.01254 0.01274 0.01287 0.01297 Eigenvalues --- 0.01306 0.01329 0.01342 0.01574 0.01649 Eigenvalues --- 0.01676 0.01736 0.01878 0.02306 0.02372 Eigenvalues --- 0.02548 0.02571 0.02834 0.02998 0.03432 Eigenvalues --- 0.03639 0.03703 0.03828 0.04264 0.04414 Eigenvalues --- 0.04463 0.04598 0.04691 0.04799 0.05570 Eigenvalues --- 0.05647 0.06970 0.08030 0.11496 0.13232 Eigenvalues --- 0.14209 0.15531 0.16854 0.16918 0.17036 Eigenvalues --- 0.18222 0.20821 0.22877 0.24687 0.25114 Eigenvalues --- 0.25488 0.25882 0.26177 0.27115 0.27661 Eigenvalues --- 0.31789 0.32211 0.36199 0.36280 0.36314 Eigenvalues --- 0.36395 0.36415 0.36444 0.36499 0.36625 Eigenvalues --- 0.36674 0.37149 Quadratic step=2.502D+00 exceeds max=3.000D-01 adjusted using Lamda=-8.980D-04. Angle between NR and scaled steps= 28.56 degrees. Angle between quadratic step and forces= 61.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02370798 RMS(Int)= 0.00039361 Iteration 2 RMS(Cart)= 0.00034662 RMS(Int)= 0.00027937 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00027937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68148 0.00011 0.00000 0.00037 0.00064 2.68212 R2 2.68759 0.00012 0.00000 0.00132 0.00066 2.68825 R3 2.05959 -0.00002 0.00000 -0.00002 -0.00002 2.05957 R4 4.79420 0.00008 0.00000 -0.00353 -0.00341 4.79079 R5 2.69462 0.00012 0.00000 0.00015 0.00010 2.69472 R6 2.05841 -0.00002 0.00000 0.00020 0.00020 2.05861 R7 4.77329 0.00000 0.00000 -0.00337 -0.00347 4.76982 R8 2.68343 0.00004 0.00000 -0.00035 -0.00025 2.68318 R9 2.05887 -0.00001 0.00000 -0.00004 -0.00004 2.05884 R10 4.76962 0.00003 0.00000 0.00049 0.00046 4.77008 R11 2.68122 0.00008 0.00000 0.00001 -0.00043 2.68079 R12 2.05917 -0.00000 0.00000 -0.00015 -0.00015 2.05902 R13 4.80238 0.00010 0.00000 0.00476 0.00489 4.80727 R14 2.05441 -0.00007 0.00000 0.00019 0.00019 2.05460 R15 4.80661 0.00008 0.00000 -0.00065 -0.00033 4.80628 R16 2.68420 -0.00002 0.00000 -0.00143 -0.00031 2.68389 R17 2.68686 0.00009 0.00000 0.00144 0.00254 2.68940 R18 2.05919 -0.00003 0.00000 -0.00006 -0.00006 2.05912 R19 4.79273 0.00009 0.00000 0.00534 0.00470 4.79743 R20 2.68497 0.00003 0.00000 0.00074 0.00119 2.68616 R21 2.06021 0.00000 0.00000 -0.00001 -0.00001 2.06020 R22 4.80174 0.00001 0.00000 0.00174 0.00126 4.80300 R23 2.68890 -0.00000 0.00000 -0.00020 0.00020 2.68909 R24 2.05784 -0.00001 0.00000 0.00028 0.00028 2.05812 R25 4.77298 -0.00004 0.00000 -0.00162 -0.00183 4.77115 R26 2.68615 0.00003 0.00000 -0.00051 -0.00022 2.68593 R27 2.05811 -0.00004 0.00000 -0.00021 -0.00021 2.05790 R28 4.75744 0.00005 0.00000 0.00457 0.00445 4.76188 R29 2.06076 -0.00001 0.00000 -0.00003 -0.00003 2.06073 R30 4.77357 0.00015 0.00000 0.00561 0.00519 4.77876 R31 3.88227 -0.00008 0.00000 0.00038 0.00038 3.88266 R32 4.98030 0.00017 0.00000 0.00117 0.00115 4.98146 R33 3.87580 0.00011 0.00000 -0.00063 -0.00061 3.87519 R34 3.87834 0.00007 0.00000 0.00029 0.00031 3.87865 R35 3.88203 -0.00003 0.00000 -0.00032 -0.00032 3.88171 R36 4.97117 0.00002 0.00000 -0.00229 -0.00230 4.96887 A1 1.88499 -0.00004 0.00000 -0.00019 -0.00017 1.88482 A2 2.20338 0.00001 0.00000 0.00001 0.00002 2.20340 A3 2.19423 0.00002 0.00000 0.00017 0.00014 2.19437 A4 2.04174 0.00001 0.00000 -0.00077 -0.00079 2.04096 A5 1.88442 0.00004 0.00000 0.00001 -0.00007 1.88435 A6 2.20131 -0.00001 0.00000 0.00010 0.00014 2.20145 A7 2.19728 -0.00003 0.00000 -0.00017 -0.00014 2.19714 A8 2.04831 -0.00002 0.00000 -0.00366 -0.00376 2.04456 A9 1.88247 -0.00004 0.00000 0.00011 -0.00008 1.88239 A10 2.19883 0.00002 0.00000 0.00008 0.00002 2.19885 A11 2.20187 0.00001 0.00000 -0.00020 0.00005 2.20192 A12 2.05217 -0.00001 0.00000 -0.00067 -0.00074 2.05143 A13 1.88705 0.00005 0.00000 0.00041 0.00051 1.88756 A14 2.20337 -0.00004 0.00000 -0.00124 -0.00133 2.20204 A15 2.19176 -0.00001 0.00000 0.00070 0.00068 2.19244 A16 2.03973 0.00001 0.00000 0.00072 0.00070 2.04043 A17 1.88580 -0.00001 0.00000 -0.00037 -0.00022 1.88559 A18 2.20041 0.00000 0.00000 0.00110 0.00095 2.20137 A19 2.19665 0.00000 0.00000 -0.00069 -0.00070 2.19596 A20 2.05132 0.00004 0.00000 0.00058 0.00062 2.05194 A21 1.88380 0.00002 0.00000 0.00021 -0.00005 1.88375 A22 2.19922 -0.00007 0.00000 -0.00137 -0.00125 2.19796 A23 2.19884 0.00004 0.00000 0.00125 0.00139 2.20023 A24 2.02800 0.00002 0.00000 0.00210 0.00216 2.03015 A25 1.88722 -0.00003 0.00000 0.00013 0.00005 1.88727 A26 2.19651 0.00006 0.00000 0.00148 0.00150 2.19802 A27 2.19921 -0.00004 0.00000 -0.00165 -0.00160 2.19762 A28 2.06271 -0.00003 0.00000 -0.00199 -0.00190 2.06081 A29 1.88383 0.00004 0.00000 -0.00026 -0.00007 1.88376 A30 2.19812 0.00004 0.00000 0.00141 0.00118 2.19930 A31 2.20123 -0.00008 0.00000 -0.00116 -0.00111 2.20012 A32 2.06415 -0.00005 0.00000 -0.00390 -0.00371 2.06044 A33 1.88404 -0.00000 0.00000 0.00044 0.00054 1.88458 A34 2.19882 0.00007 0.00000 0.00029 0.00033 2.19914 A35 2.20029 -0.00006 0.00000 -0.00076 -0.00091 2.19938 A36 2.05316 -0.00001 0.00000 -0.00182 -0.00159 2.05156 A37 1.88586 -0.00003 0.00000 -0.00052 -0.00048 1.88538 A38 2.19693 -0.00003 0.00000 -0.00115 -0.00122 2.19571 A39 2.20005 0.00006 0.00000 0.00173 0.00175 2.20180 A40 2.04728 0.00004 0.00000 0.00149 0.00160 2.04889 A41 1.85358 0.00019 0.00000 0.00184 0.00177 1.85535 A42 1.85847 -0.00016 0.00000 0.00085 0.00085 1.85932 A43 1.89477 0.00031 0.00000 0.00076 0.00078 1.89555 A44 1.85723 -0.00013 0.00000 -0.00053 -0.00051 1.85672 A45 1.82137 0.00012 0.00000 -0.00044 -0.00050 1.82086 A46 0.94402 0.00004 0.00000 0.00043 0.00043 0.94445 A47 0.93968 0.00002 0.00000 -0.00002 -0.00020 0.93948 A48 2.62346 0.00005 0.00000 0.01756 0.01719 2.64064 A49 2.05740 0.00006 0.00000 0.01647 0.01659 2.07399 A50 1.78280 0.00001 0.00000 -0.00447 -0.00403 1.77877 A51 2.04402 -0.00004 0.00000 -0.02359 -0.02330 2.02072 A52 2.61353 -0.00005 0.00000 -0.02637 -0.02652 2.58701 A53 1.48792 0.00005 0.00000 0.01123 0.01122 1.49914 A54 2.19773 0.00004 0.00000 0.00722 0.00699 2.20472 A55 0.94240 0.00001 0.00000 -0.00015 -0.00022 0.94218 A56 0.94117 0.00002 0.00000 0.00067 0.00058 0.94176 A57 2.32684 -0.00001 0.00000 0.00087 0.00035 2.32719 A58 1.86310 0.00005 0.00000 0.02011 0.02005 1.88315 A59 1.38564 0.00001 0.00000 0.00495 0.00542 1.39106 A60 1.49330 -0.00006 0.00000 -0.02164 -0.02130 1.47200 A61 2.05164 -0.00007 0.00000 -0.02775 -0.02786 2.02378 A62 1.95923 0.00007 0.00000 0.01668 0.01663 1.97586 A63 2.37588 0.00002 0.00000 -0.00985 -0.01010 2.36579 A64 0.94148 0.00003 0.00000 0.00011 0.00005 0.94153 A65 2.33824 -0.00008 0.00000 -0.01588 -0.01613 2.32210 A66 2.17918 0.00002 0.00000 0.01802 0.01781 2.19699 A67 1.61153 0.00001 0.00000 0.01643 0.01675 1.62827 A68 1.40224 -0.00006 0.00000 -0.00807 -0.00752 1.39473 A69 1.81212 -0.00011 0.00000 -0.02636 -0.02622 1.78590 A70 2.42866 0.00009 0.00000 0.01000 0.00978 2.43844 A71 1.84865 -0.00001 0.00000 -0.01569 -0.01574 1.83291 A72 2.65368 -0.00009 0.00000 -0.02311 -0.02287 2.63081 A73 2.74719 0.00003 0.00000 0.01788 0.01762 2.76481 A74 2.17974 0.00001 0.00000 0.01615 0.01638 2.19612 A75 1.88818 -0.00004 0.00000 0.00005 0.00050 1.88868 A76 2.10214 -0.00009 0.00000 -0.01767 -0.01736 2.08478 A77 2.12074 0.00003 0.00000 -0.00311 -0.00333 2.11741 A78 1.44095 0.00002 0.00000 -0.00665 -0.00651 1.43444 A79 2.60398 0.00007 0.00000 0.01404 0.01391 2.61789 A80 2.31290 0.00003 0.00000 0.00149 0.00157 2.31447 A81 2.33848 -0.00004 0.00000 -0.01082 -0.01073 2.32775 A82 2.66743 -0.00008 0.00000 -0.01735 -0.01745 2.64998 A83 1.57821 0.00003 0.00000 0.00045 0.00047 1.57868 A84 1.63296 0.00003 0.00000 0.00532 0.00544 1.63840 A85 0.94354 -0.00001 0.00000 -0.00049 -0.00013 0.94342 A86 0.94541 -0.00000 0.00000 -0.00108 -0.00071 0.94470 A87 1.44761 0.00004 0.00000 0.01857 0.01840 1.46601 A88 1.43436 -0.00007 0.00000 -0.01528 -0.01545 1.41891 A89 0.94384 0.00001 0.00000 -0.00066 -0.00036 0.94348 A90 0.94160 0.00001 0.00000 -0.00070 -0.00028 0.94133 A91 1.29980 0.00002 0.00000 0.00191 0.00187 1.30167 A92 1.98756 -0.00009 0.00000 -0.01900 -0.01901 1.96855 A93 0.94554 -0.00001 0.00000 -0.00040 -0.00016 0.94538 A94 1.76146 0.00002 0.00000 -0.00871 -0.00878 1.75268 A95 2.27924 -0.00005 0.00000 -0.00354 -0.00377 2.27547 A96 2.24359 0.00003 0.00000 0.00156 0.00128 2.24488 A97 1.83157 -0.00001 0.00000 0.00790 0.00782 1.83939 A98 2.01261 0.00005 0.00000 0.02003 0.02000 2.03261 A99 1.33979 -0.00004 0.00000 0.00015 0.00013 1.33992 A100 1.64663 -0.00005 0.00000 0.00245 0.00251 1.64914 A101 3.26802 0.00001 0.00000 0.00155 0.00093 3.26895 A102 3.05404 0.00012 0.00000 0.03228 0.03214 3.08619 D1 -0.00203 0.00000 0.00000 0.00043 0.00041 -0.00162 D2 -3.12432 0.00002 0.00000 0.00387 0.00384 -3.12048 D3 3.10407 -0.00002 0.00000 0.00021 0.00021 3.10428 D4 -0.01822 0.00000 0.00000 0.00366 0.00365 -0.01457 D5 -0.00365 -0.00003 0.00000 -0.00168 -0.00167 -0.00532 D6 3.11216 0.00001 0.00000 0.00006 0.00007 3.11222 D7 -3.10998 -0.00001 0.00000 -0.00146 -0.00147 -3.11146 D8 0.00582 0.00003 0.00000 0.00028 0.00026 0.00609 D9 -2.79405 0.00001 0.00000 -0.00012 -0.00013 -2.79418 D10 2.78115 0.00002 0.00000 0.00052 0.00044 2.78159 D11 -0.74462 -0.00009 0.00000 -0.02986 -0.03107 -0.77568 D12 -0.79506 0.00002 0.00000 0.01357 0.01337 -0.78170 D13 -1.32789 0.00002 0.00000 0.02421 0.02420 -1.30369 D14 -1.87114 -0.00000 0.00000 0.01712 0.01729 -1.85385 D15 -1.93858 -0.00009 0.00000 -0.01736 -0.01598 -1.95456 D16 0.42047 0.00005 0.00000 0.01778 0.01766 0.43813 D17 2.02497 0.00002 0.00000 0.02849 0.02859 2.05356 D18 0.00692 0.00003 0.00000 0.00098 0.00101 0.00793 D19 -3.12881 0.00002 0.00000 0.00157 0.00155 -3.12726 D20 3.12927 0.00001 0.00000 -0.00245 -0.00241 3.12686 D21 -0.00646 0.00000 0.00000 -0.00186 -0.00187 -0.00833 D22 -2.78636 0.00002 0.00000 -0.00002 -0.00021 -2.78656 D23 2.79219 0.00001 0.00000 0.00042 0.00035 2.79255 D24 -0.26185 -0.00010 0.00000 -0.03186 -0.03179 -0.29364 D25 0.12285 -0.00003 0.00000 0.00087 0.00058 0.12343 D26 -0.18909 0.00002 0.00000 0.02392 0.02376 -0.16532 D27 -0.75620 0.00000 0.00000 0.01849 0.01886 -0.73735 D28 -0.88205 -0.00005 0.00000 -0.00623 -0.00570 -0.88775 D29 1.51377 0.00003 0.00000 0.01411 0.01414 1.52790 D30 -2.62370 0.00008 0.00000 0.03230 0.03200 -2.59170 D31 -0.00919 -0.00005 0.00000 -0.00203 -0.00205 -0.01123 D32 -3.10454 -0.00001 0.00000 0.00086 0.00084 -3.10370 D33 3.12654 -0.00004 0.00000 -0.00261 -0.00259 3.12394 D34 0.03118 0.00000 0.00000 0.00028 0.00030 0.03148 D35 2.78628 0.00000 0.00000 -0.00003 0.00000 2.78629 D36 -2.79042 0.00001 0.00000 0.00050 0.00034 -2.79008 D37 0.30179 -0.00009 0.00000 -0.02371 -0.02306 0.27873 D38 1.01494 -0.00008 0.00000 -0.01187 -0.01230 1.00263 D39 0.98289 0.00000 0.00000 0.01763 0.01729 1.00018 D40 0.44840 0.00003 0.00000 0.02745 0.02756 0.47596 D41 0.04718 -0.00001 0.00000 0.01007 0.01038 0.05756 D42 2.89754 0.00008 0.00000 0.02873 0.02895 2.92649 D43 -1.34772 0.00006 0.00000 0.01952 0.01943 -1.32829 D44 0.00795 0.00005 0.00000 0.00229 0.00230 0.01025 D45 -3.10792 0.00001 0.00000 0.00052 0.00054 -3.10739 D46 3.10369 0.00001 0.00000 -0.00064 -0.00063 3.10306 D47 -0.01218 -0.00004 0.00000 -0.00241 -0.00240 -0.01458 D48 -2.77981 0.00001 0.00000 -0.00094 -0.00081 -2.78062 D49 2.79510 -0.00001 0.00000 -0.00162 -0.00163 2.79347 D50 0.76890 0.00001 0.00000 -0.00059 0.00000 0.76890 D51 2.18381 -0.00017 0.00000 -0.02483 -0.02595 2.15786 D52 2.12569 -0.00002 0.00000 0.02003 0.02009 2.14578 D53 1.57062 0.00002 0.00000 0.02837 0.02847 1.59909 D54 0.98595 0.00003 0.00000 0.02405 0.02423 1.01018 D55 -1.81342 0.00007 0.00000 0.02288 0.02283 -1.79060 D56 -0.23306 0.00003 0.00000 0.02208 0.02225 -0.21082 D57 -2.78698 -0.00002 0.00000 -0.00107 -0.00102 -2.78800 D58 2.78252 -0.00004 0.00000 -0.00113 -0.00112 2.78140 D59 -1.76980 0.00002 0.00000 0.02867 0.02892 -1.74089 D60 -2.57246 -0.00001 0.00000 0.03108 0.03118 -2.54128 D61 2.91592 -0.00001 0.00000 0.03437 0.03440 2.95032 D62 2.09244 0.00003 0.00000 0.04660 0.04590 2.13833 D63 -0.73458 0.00005 0.00000 0.01987 0.01990 -0.71468 D64 0.91266 -0.00000 0.00000 0.02241 0.02252 0.93518 D65 0.00816 -0.00001 0.00000 0.00049 0.00051 0.00867 D66 3.12727 -0.00002 0.00000 -0.00160 -0.00163 3.12564 D67 -3.08047 -0.00002 0.00000 -0.00132 -0.00128 -3.08175 D68 0.03865 -0.00003 0.00000 -0.00341 -0.00343 0.03522 D69 -0.00712 -0.00000 0.00000 0.00129 0.00125 -0.00587 D70 -3.12161 -0.00001 0.00000 -0.00088 -0.00084 -3.12245 D71 3.08152 0.00000 0.00000 0.00300 0.00295 3.08447 D72 -0.03296 0.00000 0.00000 0.00082 0.00085 -0.03211 D73 2.05832 0.00009 0.00000 0.07030 0.07140 2.12971 D74 2.87421 0.00009 0.00000 0.06642 0.06634 2.94055 D75 -2.60740 0.00009 0.00000 0.06109 0.06045 -2.54695 D76 -1.78494 -0.00001 0.00000 0.04360 0.04314 -1.74180 D77 2.78584 -0.00005 0.00000 -0.00149 -0.00144 2.78440 D78 -2.78598 -0.00005 0.00000 -0.00135 -0.00135 -2.78734 D79 0.88339 -0.00005 0.00000 0.02460 0.02455 0.90794 D80 -0.78160 -0.00000 0.00000 0.02279 0.02289 -0.75871 D81 -0.00608 0.00001 0.00000 -0.00209 -0.00208 -0.00816 D82 3.13452 -0.00001 0.00000 -0.00283 -0.00290 3.13162 D83 -3.12515 0.00002 0.00000 -0.00004 0.00001 -3.12513 D84 0.01545 -0.00000 0.00000 -0.00078 -0.00081 0.01464 D85 0.96010 0.00001 0.00000 0.03897 0.03877 0.99886 D86 1.53978 0.00004 0.00000 0.04547 0.04541 1.58519 D87 2.07511 0.00010 0.00000 0.05248 0.05265 2.12775 D88 2.04598 0.00018 0.00000 0.06713 0.06813 2.11411 D89 0.73890 -0.00002 0.00000 0.01976 0.01940 0.75829 D90 2.78712 -0.00007 0.00000 -0.00164 -0.00171 2.78541 D91 -2.78456 -0.00008 0.00000 -0.00221 -0.00235 -2.78691 D92 -0.36402 -0.00003 0.00000 0.03116 0.03096 -0.33306 D93 -1.89780 -0.00001 0.00000 0.02193 0.02177 -1.87603 D94 0.00167 -0.00001 0.00000 0.00288 0.00285 0.00452 D95 3.13442 -0.00001 0.00000 -0.00112 -0.00120 3.13322 D96 -3.13893 0.00001 0.00000 0.00362 0.00367 -3.13526 D97 -0.00618 0.00001 0.00000 -0.00038 -0.00038 -0.00656 D98 0.01247 0.00003 0.00000 0.03873 0.03880 0.05126 D99 0.42147 0.00005 0.00000 0.04858 0.04853 0.46999 D100 0.95010 0.00007 0.00000 0.04355 0.04344 0.99354 D101 0.95749 0.00006 0.00000 0.03171 0.03149 0.98898 D102 0.24551 0.00004 0.00000 0.02242 0.02239 0.26790 D103 -2.78550 -0.00006 0.00000 -0.00148 -0.00132 -2.78682 D104 2.78971 -0.00007 0.00000 -0.00127 -0.00133 2.78838 D105 -1.51362 -0.00003 0.00000 0.02968 0.02968 -1.48394 D106 2.92852 0.00005 0.00000 0.03604 0.03604 2.96456 D107 0.00337 0.00001 0.00000 -0.00258 -0.00254 0.00083 D108 3.11779 0.00001 0.00000 -0.00046 -0.00049 3.11730 D109 -3.12937 0.00001 0.00000 0.00141 0.00150 -3.12786 D110 -0.01494 0.00001 0.00000 0.00354 0.00355 -0.01140 D111 -0.93641 0.00004 0.00000 0.03451 0.03456 -0.90185 D112 -0.79198 0.00005 0.00000 0.04385 0.04402 -0.74797 D113 -0.22211 0.00007 0.00000 0.04729 0.04735 -0.17476 D114 0.07632 0.00004 0.00000 0.03292 0.03274 0.10906 D115 -0.33140 0.00005 0.00000 0.01810 0.01815 -0.31325 D116 2.78943 -0.00004 0.00000 -0.00013 -0.00026 2.78918 D117 -2.78870 -0.00006 0.00000 -0.00060 -0.00051 -2.78921 D118 -2.80047 -0.00001 0.00000 0.03979 0.03978 -2.76069 D119 1.59369 0.00005 0.00000 0.02822 0.02827 1.62196 D120 -2.02610 0.00011 0.00000 0.05655 0.05527 -1.97082 D121 -1.90373 0.00005 0.00000 0.04444 0.04416 -1.85956 D122 -1.34500 0.00004 0.00000 0.03940 0.03950 -1.30550 D123 -0.81370 0.00000 0.00000 0.02844 0.02860 -0.78511 D124 -0.78639 -0.00001 0.00000 -0.00075 0.00015 -0.78625 D125 2.78638 -0.00007 0.00000 -0.00196 -0.00192 2.78446 D126 -2.78951 -0.00006 0.00000 -0.00148 -0.00144 -2.79095 D127 2.00587 -0.00004 0.00000 0.02574 0.02598 2.03185 D128 0.46023 0.00004 0.00000 0.02785 0.02801 0.48824 D129 1.23115 -0.00022 0.00000 -0.00575 -0.00577 1.22538 D130 1.14442 0.00005 0.00000 0.01234 0.01216 1.15659 D131 1.46869 0.00005 0.00000 0.00579 0.00567 1.47437 D132 1.05407 -0.00001 0.00000 -0.01094 -0.01123 1.04283 D133 0.41475 0.00000 0.00000 -0.00153 -0.00134 0.41341 D134 0.58360 0.00003 0.00000 0.01022 0.01033 0.59393 D135 -2.47352 0.00007 0.00000 0.01886 0.01898 -2.45453 D136 -3.03268 0.00009 0.00000 0.02529 0.02527 -3.00741 D137 2.91556 0.00007 0.00000 0.01020 0.01041 2.92597 D138 -3.02279 0.00005 0.00000 -0.00867 -0.00857 -3.03136 D139 -2.40107 0.00007 0.00000 0.00407 0.00403 -2.39704 D140 -1.05011 0.00000 0.00000 0.00482 0.00480 -1.04530 D141 -1.36849 0.00012 0.00000 0.00111 0.00110 -1.36739 D142 1.41080 -0.00004 0.00000 0.00287 0.00288 1.41369 D143 -1.28318 0.00011 0.00000 -0.00056 -0.00052 -1.28370 D144 -0.46054 -0.00002 0.00000 -0.01819 -0.01831 -0.47885 D145 -1.18584 -0.00008 0.00000 -0.02514 -0.02479 -1.21063 D146 -1.45313 -0.00006 0.00000 -0.00712 -0.00691 -1.46003 D147 -1.05333 -0.00003 0.00000 0.00121 0.00146 -1.05188 D148 -0.52021 -0.00002 0.00000 -0.00326 -0.00330 -0.52351 D149 2.49833 0.00004 0.00000 0.01475 0.01456 2.51288 D150 2.37057 0.00000 0.00000 0.00168 0.00153 2.37211 D151 2.95441 -0.00004 0.00000 -0.01317 -0.01325 2.94116 D152 -2.91930 0.00001 0.00000 0.00319 0.00297 -2.91632 D153 3.06992 0.00006 0.00000 0.01778 0.01774 3.08766 D154 1.06276 0.00000 0.00000 -0.00225 -0.00224 1.06052 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.128363 0.001800 NO RMS Displacement 0.023735 0.001200 NO Predicted change in Energy=-1.121788D-04 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4226 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,26) 2.5352 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.426 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.0894 -DE/DX = 0.0 ! ! R7 R(2,26) 2.5241 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4199 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0895 -DE/DX = 0.0 ! ! R10 R(3,26) 2.5242 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4186 -DE/DX = 0.0001 ! ! R12 R(4,14) 1.0896 -DE/DX = 0.0 ! ! R13 R(4,26) 2.5439 -DE/DX = 0.0001 ! ! R14 R(5,15) 1.0872 -DE/DX = -0.0001 ! ! R15 R(5,26) 2.5434 -DE/DX = 0.0001 ! ! R16 R(6,7) 1.4203 -DE/DX = 0.0 ! ! R17 R(6,10) 1.4232 -DE/DX = 0.0001 ! ! R18 R(6,16) 1.0896 -DE/DX = 0.0 ! ! R19 R(6,26) 2.5387 -DE/DX = 0.0001 ! ! R20 R(7,8) 1.4215 -DE/DX = 0.0 ! ! R21 R(7,17) 1.0902 -DE/DX = 0.0 ! ! R22 R(7,26) 2.5416 -DE/DX = 0.0 ! ! R23 R(8,9) 1.423 -DE/DX = 0.0 ! ! R24 R(8,18) 1.0891 -DE/DX = 0.0 ! ! R25 R(8,26) 2.5248 -DE/DX = 0.0 ! ! R26 R(9,10) 1.4213 -DE/DX = 0.0 ! ! R27 R(9,19) 1.089 -DE/DX = 0.0 ! ! R28 R(9,26) 2.5199 -DE/DX = 0.0001 ! ! R29 R(10,20) 1.0905 -DE/DX = 0.0 ! ! R30 R(10,26) 2.5288 -DE/DX = 0.0002 ! ! R31 R(21,22) 2.0546 -DE/DX = -0.0001 ! ! R32 R(21,26) 2.6361 -DE/DX = 0.0002 ! ! R33 R(22,23) 2.0507 -DE/DX = 0.0001 ! ! R34 R(23,24) 2.0525 -DE/DX = 0.0001 ! ! R35 R(24,25) 2.0541 -DE/DX = 0.0 ! ! R36 R(25,26) 2.6294 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9921 -DE/DX = 0.0 ! ! A2 A(2,1,11) 126.2454 -DE/DX = 0.0 ! ! A3 A(5,1,11) 125.728 -DE/DX = 0.0 ! ! A4 A(11,1,26) 116.9381 -DE/DX = 0.0 ! ! A5 A(1,2,3) 107.9652 -DE/DX = 0.0 ! ! A6 A(1,2,12) 126.134 -DE/DX = 0.0 ! ! A7 A(3,2,12) 125.8867 -DE/DX = 0.0 ! ! A8 A(12,2,26) 117.1444 -DE/DX = 0.0 ! ! A9 A(2,3,4) 107.8532 -DE/DX = 0.0 ! ! A10 A(2,3,13) 125.9849 -DE/DX = 0.0 ! ! A11 A(4,3,13) 126.1608 -DE/DX = 0.0 ! ! A12 A(13,3,26) 117.5383 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.1493 -DE/DX = 0.0 ! ! A14 A(3,4,14) 126.1676 -DE/DX = 0.0 ! ! A15 A(5,4,14) 125.6178 -DE/DX = 0.0 ! ! A16 A(14,4,26) 116.9078 -DE/DX = 0.0 ! ! A17 A(1,5,4) 108.0362 -DE/DX = 0.0 ! ! A18 A(1,5,15) 126.129 -DE/DX = 0.0 ! ! A19 A(4,5,15) 125.8191 -DE/DX = 0.0 ! ! A20 A(15,5,26) 117.5674 -DE/DX = 0.0 ! ! A21 A(7,6,10) 107.9307 -DE/DX = 0.0 ! ! A22 A(7,6,16) 125.9339 -DE/DX = -0.0001 ! ! A23 A(10,6,16) 126.0639 -DE/DX = 0.0 ! ! A24 A(16,6,26) 116.3192 -DE/DX = 0.0 ! ! A25 A(6,7,8) 108.1324 -DE/DX = 0.0 ! ! A26 A(6,7,17) 125.937 -DE/DX = 0.0001 ! ! A27 A(8,7,17) 125.9141 -DE/DX = 0.0 ! ! A28 A(17,7,26) 118.0758 -DE/DX = 0.0 ! ! A29 A(7,8,9) 107.9316 -DE/DX = 0.0 ! ! A30 A(7,8,18) 126.0107 -DE/DX = 0.0 ! ! A31 A(9,8,18) 126.0576 -DE/DX = -0.0001 ! ! A32 A(18,8,26) 118.0544 -DE/DX = -0.0001 ! ! A33 A(8,9,10) 107.9787 -DE/DX = 0.0 ! ! A34 A(8,9,19) 126.0017 -DE/DX = 0.0001 ! ! A35 A(10,9,19) 126.0151 -DE/DX = -0.0001 ! ! A36 A(19,9,26) 117.5459 -DE/DX = 0.0 ! ! A37 A(6,10,9) 108.0242 -DE/DX = 0.0 ! ! A38 A(6,10,20) 125.8049 -DE/DX = 0.0 ! ! A39 A(9,10,20) 126.1537 -DE/DX = 0.0001 ! ! A40 A(20,10,26) 117.3926 -DE/DX = 0.0 ! ! A41 A(22,21,26) 106.3038 -DE/DX = 0.0002 ! ! A42 A(21,22,23) 106.5313 -DE/DX = -0.0002 ! ! A43 A(22,23,24) 108.6073 -DE/DX = 0.0003 ! ! A44 A(23,24,25) 106.3823 -DE/DX = -0.0001 ! ! A45 A(24,25,26) 104.3278 -DE/DX = 0.0001 ! ! A46 A(1,26,3) 54.1133 -DE/DX = 0.0 ! ! A47 A(1,26,4) 53.8284 -DE/DX = 0.0 ! ! A48 A(1,26,6) 151.2977 -DE/DX = 0.0 ! ! A49 A(1,26,7) 118.8307 -DE/DX = 0.0001 ! ! A50 A(1,26,8) 101.9163 -DE/DX = 0.0 ! ! A51 A(1,26,9) 115.7785 -DE/DX = 0.0 ! ! A52 A(1,26,10) 148.2248 -DE/DX = 0.0 ! ! A53 A(1,26,21) 85.8944 -DE/DX = 0.0 ! ! A54 A(1,26,25) 126.3212 -DE/DX = 0.0 ! ! A55 A(2,26,4) 53.9829 -DE/DX = 0.0 ! ! A56 A(2,26,5) 53.9587 -DE/DX = 0.0 ! ! A57 A(2,26,6) 133.3384 -DE/DX = 0.0 ! ! A58 A(2,26,7) 107.8965 -DE/DX = 0.0 ! ! A59 A(2,26,8) 79.7021 -DE/DX = 0.0 ! ! A60 A(2,26,9) 84.3394 -DE/DX = -0.0001 ! ! A61 A(2,26,10) 115.9539 -DE/DX = -0.0001 ! ! A62 A(2,26,21) 113.2085 -DE/DX = 0.0001 ! ! A63 A(2,26,25) 135.5495 -DE/DX = 0.0 ! ! A64 A(3,26,5) 53.9457 -DE/DX = 0.0 ! ! A65 A(3,26,6) 133.0467 -DE/DX = -0.0001 ! ! A66 A(3,26,7) 125.8784 -DE/DX = 0.0 ! ! A67 A(3,26,8) 93.2931 -DE/DX = 0.0 ! ! A68 A(3,26,9) 79.912 -DE/DX = -0.0001 ! ! A69 A(3,26,10) 102.3244 -DE/DX = -0.0001 ! ! A70 A(3,26,21) 139.7123 -DE/DX = 0.0001 ! ! A71 A(3,26,25) 105.018 -DE/DX = 0.0 ! ! A72 A(4,26,6) 150.7341 -DE/DX = -0.0001 ! ! A73 A(4,26,7) 158.4119 -DE/DX = 0.0 ! ! A74 A(4,26,8) 125.8286 -DE/DX = 0.0 ! ! A75 A(4,26,9) 108.2134 -DE/DX = 0.0 ! ! A76 A(4,26,10) 119.4489 -DE/DX = -0.0001 ! ! A77 A(4,26,21) 121.3184 -DE/DX = 0.0 ! ! A78 A(4,26,25) 82.1871 -DE/DX = 0.0 ! ! A79 A(5,26,7) 149.9941 -DE/DX = 0.0001 ! ! A80 A(5,26,8) 132.6095 -DE/DX = 0.0 ! ! A81 A(5,26,9) 133.3705 -DE/DX = 0.0 ! ! A82 A(5,26,10) 151.8327 -DE/DX = -0.0001 ! ! A83 A(5,26,21) 90.4514 -DE/DX = 0.0 ! ! A84 A(5,26,25) 93.8735 -DE/DX = 0.0 ! ! A85 A(6,26,8) 54.0538 -DE/DX = 0.0 ! ! A86 A(6,26,9) 54.1272 -DE/DX = 0.0 ! ! A87 A(6,26,21) 83.9962 -DE/DX = 0.0 ! ! A88 A(6,26,25) 81.2973 -DE/DX = -0.0001 ! ! A89 A(7,26,9) 54.0573 -DE/DX = 0.0 ! ! A90 A(7,26,10) 53.9342 -DE/DX = 0.0 ! ! A91 A(7,26,21) 74.5799 -DE/DX = 0.0 ! ! A92 A(7,26,25) 112.7898 -DE/DX = -0.0001 ! ! A93 A(8,26,10) 54.1661 -DE/DX = 0.0 ! ! A94 A(8,26,21) 100.4211 -DE/DX = 0.0 ! ! A95 A(8,26,25) 130.3746 -DE/DX = -0.0001 ! ! A96 A(9,26,21) 128.622 -DE/DX = 0.0 ! ! A97 A(9,26,25) 105.3893 -DE/DX = 0.0 ! ! A98 A(10,26,21) 116.4597 -DE/DX = 0.0 ! ! A99 A(10,26,25) 76.772 -DE/DX = 0.0 ! ! A100 A(21,26,25) 94.4887 -DE/DX = 0.0 ! ! A101 L(5,26,6,2,-1) 187.2971 -DE/DX = 0.0 ! ! A102 L(5,26,6,2,-2) 176.8254 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -0.0929 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -178.7902 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 177.8623 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.835 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.3048 -DE/DX = 0.0 ! ! D6 D(2,1,5,15) 178.3173 -DE/DX = 0.0 ! ! D7 D(11,1,5,4) -178.2733 -DE/DX = 0.0 ! ! D8 D(11,1,5,15) 0.3488 -DE/DX = 0.0 ! ! D9 D(11,1,26,3) -160.0946 -DE/DX = 0.0 ! ! D10 D(11,1,26,4) 159.3732 -DE/DX = 0.0 ! ! D11 D(11,1,26,6) -44.4434 -DE/DX = -0.0001 ! ! D12 D(11,1,26,7) -44.7878 -DE/DX = 0.0 ! ! D13 D(11,1,26,8) -74.6959 -DE/DX = 0.0 ! ! D14 D(11,1,26,9) -106.218 -DE/DX = 0.0 ! ! D15 D(11,1,26,10) -111.988 -DE/DX = -0.0001 ! ! D16 D(11,1,26,21) 25.1032 -DE/DX = 0.0 ! ! D17 D(11,1,26,25) 117.6603 -DE/DX = 0.0 ! ! D18 D(1,2,3,4) 0.4545 -DE/DX = 0.0 ! ! D19 D(1,2,3,13) -179.1788 -DE/DX = 0.0 ! ! D20 D(12,2,3,4) 179.1559 -DE/DX = 0.0 ! ! D21 D(12,2,3,13) -0.4774 -DE/DX = 0.0 ! ! D22 D(12,2,26,4) -159.6584 -DE/DX = 0.0 ! ! D23 D(12,2,26,5) 160.0011 -DE/DX = 0.0 ! ! D24 D(12,2,26,6) -16.8244 -DE/DX = -0.0001 ! ! D25 D(12,2,26,7) 7.0718 -DE/DX = 0.0 ! ! D26 D(12,2,26,8) -9.4723 -DE/DX = 0.0 ! ! D27 D(12,2,26,9) -42.2468 -DE/DX = 0.0 ! ! D28 D(12,2,26,10) -50.8645 -DE/DX = 0.0 ! ! D29 D(12,2,26,21) 87.5424 -DE/DX = 0.0 ! ! D30 D(12,2,26,25) -148.4932 -DE/DX = 0.0001 ! ! D31 D(2,3,4,5) -0.6436 -DE/DX = 0.0 ! ! D32 D(2,3,4,14) -177.8288 -DE/DX = 0.0 ! ! D33 D(13,3,4,5) 178.9889 -DE/DX = 0.0 ! ! D34 D(13,3,4,14) 1.8037 -DE/DX = 0.0 ! ! D35 D(13,3,26,1) 159.6426 -DE/DX = 0.0 ! ! D36 D(13,3,26,5) -159.8597 -DE/DX = 0.0 ! ! D37 D(13,3,26,6) 15.9703 -DE/DX = -0.0001 ! ! D38 D(13,3,26,7) 57.4466 -DE/DX = -0.0001 ! ! D39 D(13,3,26,8) 57.3061 -DE/DX = 0.0 ! ! D40 D(13,3,26,9) 27.2706 -DE/DX = 0.0 ! ! D41 D(13,3,26,10) 3.2978 -DE/DX = 0.0 ! ! D42 D(13,3,26,21) 167.6754 -DE/DX = 0.0001 ! ! D43 D(13,3,26,25) -76.1056 -DE/DX = 0.0001 ! ! D44 D(3,4,5,1) 0.5874 -DE/DX = 0.0 ! ! D45 D(3,4,5,15) -178.0401 -DE/DX = 0.0 ! ! D46 D(14,4,5,1) 177.7921 -DE/DX = 0.0 ! ! D47 D(14,4,5,15) -0.8354 -DE/DX = 0.0 ! ! D48 D(14,4,26,1) -159.3177 -DE/DX = 0.0 ! ! D49 D(14,4,26,2) 160.0541 -DE/DX = 0.0 ! ! D50 D(14,4,26,6) 44.0546 -DE/DX = 0.0 ! ! D51 D(14,4,26,7) 123.6361 -DE/DX = -0.0002 ! ! D52 D(14,4,26,8) 122.9441 -DE/DX = 0.0 ! ! D53 D(14,4,26,9) 91.6213 -DE/DX = 0.0 ! ! D54 D(14,4,26,10) 57.8788 -DE/DX = 0.0 ! ! D55 D(14,4,26,21) -102.5936 -DE/DX = 0.0001 ! ! D56 D(14,4,26,25) -12.079 -DE/DX = 0.0 ! ! D57 D(15,5,26,2) -159.7408 -DE/DX = 0.0 ! ! D58 D(15,5,26,3) 159.3626 -DE/DX = 0.0 ! ! D59 D(15,5,26,7) -99.7455 -DE/DX = 0.0 ! ! D60 D(15,5,26,8) -145.6045 -DE/DX = 0.0 ! ! D61 D(15,5,26,9) 169.0408 -DE/DX = 0.0 ! ! D62 D(15,5,26,10) 122.5175 -DE/DX = 0.0 ! ! D63 D(15,5,26,21) -40.948 -DE/DX = 0.0 ! ! D64 D(15,5,26,25) 53.5818 -DE/DX = 0.0 ! ! D65 D(10,6,7,8) 0.4968 -DE/DX = 0.0 ! ! D66 D(10,6,7,17) 179.086 -DE/DX = 0.0 ! ! D67 D(16,6,7,8) -176.5712 -DE/DX = 0.0 ! ! D68 D(16,6,7,17) 2.0179 -DE/DX = 0.0 ! ! D69 D(7,6,10,9) -0.3363 -DE/DX = 0.0 ! ! D70 D(7,6,10,20) -178.903 -DE/DX = 0.0 ! ! D71 D(16,6,10,9) 176.7269 -DE/DX = 0.0 ! ! D72 D(16,6,10,20) -1.8399 -DE/DX = 0.0 ! ! D73 D(16,6,26,1) 122.0236 -DE/DX = 0.0001 ! ! D74 D(16,6,26,2) 168.4813 -DE/DX = 0.0001 ! ! D75 D(16,6,26,3) -145.9294 -DE/DX = 0.0001 ! ! D76 D(16,6,26,4) -99.7975 -DE/DX = 0.0 ! ! D77 D(16,6,26,8) 159.5343 -DE/DX = -0.0001 ! ! D78 D(16,6,26,9) -159.7027 -DE/DX = -0.0001 ! ! D79 D(16,6,26,21) 52.0212 -DE/DX = 0.0 ! ! D80 D(16,6,26,25) -43.4709 -DE/DX = 0.0 ! ! D81 D(6,7,8,9) -0.4674 -DE/DX = 0.0 ! ! D82 D(6,7,8,18) 179.4286 -DE/DX = 0.0 ! ! D83 D(17,7,8,9) -179.057 -DE/DX = 0.0 ! ! D84 D(17,7,8,18) 0.839 -DE/DX = 0.0 ! ! D85 D(17,7,26,1) 57.2306 -DE/DX = 0.0 ! ! D86 D(17,7,26,2) 90.8248 -DE/DX = 0.0 ! ! D87 D(17,7,26,3) 121.9111 -DE/DX = 0.0001 ! ! D88 D(17,7,26,4) 121.1298 -DE/DX = 0.0002 ! ! D89 D(17,7,26,5) 43.4471 -DE/DX = 0.0 ! ! D90 D(17,7,26,9) 159.5925 -DE/DX = -0.0001 ! ! D91 D(17,7,26,10) -159.6781 -DE/DX = -0.0001 ! ! D92 D(17,7,26,21) -19.0831 -DE/DX = 0.0 ! ! D93 D(17,7,26,25) -107.4885 -DE/DX = 0.0 ! ! D94 D(7,8,9,10) 0.2588 -DE/DX = 0.0 ! ! D95 D(7,8,9,19) 179.5201 -DE/DX = 0.0 ! ! D96 D(18,8,9,10) -179.6372 -DE/DX = 0.0 ! ! D97 D(18,8,9,19) -0.3759 -DE/DX = 0.0 ! ! D98 D(18,8,26,1) 2.9371 -DE/DX = 0.0 ! ! D99 D(18,8,26,2) 26.9286 -DE/DX = 0.0 ! ! D100 D(18,8,26,3) 56.9258 -DE/DX = 0.0001 ! ! D101 D(18,8,26,4) 56.6644 -DE/DX = 0.0001 ! ! D102 D(18,8,26,5) 15.3498 -DE/DX = 0.0 ! ! D103 D(18,8,26,6) -159.6729 -DE/DX = -0.0001 ! ! D104 D(18,8,26,10) 159.7622 -DE/DX = -0.0001 ! ! D105 D(18,8,26,21) -85.0235 -DE/DX = 0.0 ! ! D106 D(18,8,26,25) 169.8568 -DE/DX = 0.0 ! ! D107 D(8,9,10,6) 0.0478 -DE/DX = 0.0 ! ! D108 D(8,9,10,20) 178.6082 -DE/DX = 0.0 ! ! D109 D(19,9,10,6) -179.2134 -DE/DX = 0.0 ! ! D110 D(19,9,10,20) -0.653 -DE/DX = 0.0 ! ! D111 D(19,9,26,1) -51.6722 -DE/DX = 0.0 ! ! D112 D(19,9,26,2) -42.8553 -DE/DX = 0.0 ! ! D113 D(19,9,26,3) -10.0132 -DE/DX = 0.0001 ! ! D114 D(19,9,26,4) 6.2487 -DE/DX = 0.0 ! ! D115 D(19,9,26,5) -17.9481 -DE/DX = 0.0 ! ! D116 D(19,9,26,6) 159.808 -DE/DX = 0.0 ! ! D117 D(19,9,26,7) -159.8101 -DE/DX = -0.0001 ! ! D118 D(19,9,26,21) -158.1759 -DE/DX = 0.0 ! ! D119 D(19,9,26,25) 92.9315 -DE/DX = 0.0001 ! ! D120 D(20,10,26,1) -112.9199 -DE/DX = 0.0001 ! ! D121 D(20,10,26,2) -106.5451 -DE/DX = 0.0001 ! ! D122 D(20,10,26,3) -74.7997 -DE/DX = 0.0 ! ! D123 D(20,10,26,4) -44.9832 -DE/DX = 0.0 ! ! D124 D(20,10,26,5) -45.0488 -DE/DX = 0.0 ! ! D125 D(20,10,26,7) 159.538 -DE/DX = -0.0001 ! ! D126 D(20,10,26,8) -159.9097 -DE/DX = -0.0001 ! ! D127 D(20,10,26,21) 116.4163 -DE/DX = 0.0 ! ! D128 D(20,10,26,25) 27.9743 -DE/DX = 0.0 ! ! D129 D(26,21,22,23) 70.209 -DE/DX = -0.0002 ! ! D130 D(22,21,26,1) 66.2675 -DE/DX = 0.0001 ! ! D131 D(22,21,26,2) 84.4749 -DE/DX = 0.0 ! ! D132 D(22,21,26,3) 59.75 -DE/DX = 0.0 ! ! D133 D(22,21,26,4) 23.6866 -DE/DX = 0.0 ! ! D134 D(22,21,26,5) 34.0295 -DE/DX = 0.0 ! ! D135 D(22,21,26,6) -140.6344 -DE/DX = 0.0001 ! ! D136 D(22,21,26,7) -172.3119 -DE/DX = 0.0001 ! ! D137 D(22,21,26,8) 167.6457 -DE/DX = 0.0001 ! ! D138 D(22,21,26,9) -173.6844 -DE/DX = 0.0001 ! ! D139 D(22,21,26,10) -137.34 -DE/DX = 0.0001 ! ! D140 D(22,21,26,25) -59.8915 -DE/DX = 0.0 ! ! D141 D(21,22,23,24) -78.3455 -DE/DX = 0.0001 ! ! D142 D(22,23,24,25) 80.9983 -DE/DX = 0.0 ! ! D143 D(23,24,25,26) -73.5505 -DE/DX = 0.0001 ! ! D144 D(24,25,26,1) -27.436 -DE/DX = 0.0 ! ! D145 D(24,25,26,2) -69.364 -DE/DX = -0.0001 ! ! D146 D(24,25,26,3) -83.6537 -DE/DX = -0.0001 ! ! D147 D(24,25,26,4) -60.268 -DE/DX = 0.0 ! ! D148 D(24,25,26,5) -29.9951 -DE/DX = 0.0 ! ! D149 D(24,25,26,6) 143.9776 -DE/DX = 0.0 ! ! D150 D(24,25,26,7) 135.9119 -DE/DX = 0.0 ! ! D151 D(24,25,26,8) 168.5163 -DE/DX = 0.0 ! ! D152 D(24,25,26,9) -167.0931 -DE/DX = 0.0 ! ! D153 D(24,25,26,10) 176.9098 -DE/DX = 0.0001 ! ! D154 D(24,25,26,21) 60.7633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.255459D+01 0.649312D+01 0.216587D+02 x -0.233010D+01 -0.592253D+01 -0.197554D+02 y 0.101919D+01 0.259052D+01 0.864105D+01 z -0.240432D+00 -0.611116D+00 -0.203846D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.369043D+03 0.546866D+02 0.608470D+02 aniso 0.838854D+02 0.124305D+02 0.138308D+02 xx 0.416511D+03 0.617206D+02 0.686734D+02 yx 0.474379D+01 0.702957D+00 0.782145D+00 yy 0.322453D+03 0.477826D+02 0.531654D+02 zx -0.105482D+01 -0.156308D+00 -0.173916D+00 zy 0.104727D+02 0.155190D+01 0.172672D+01 zz 0.368166D+03 0.545566D+02 0.607024D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -1.32452725 3.76065284 3.07436681 6 -0.54291437 2.40176534 5.24987655 6 2.08807983 1.87570166 5.00068297 6 2.92149758 2.92926395 2.67770492 6 0.81649682 4.08154351 1.48181873 6 -1.15835637 -5.27640111 1.02953343 6 -3.21444835 -4.20960328 2.38576499 6 -2.30996936 -3.41538088 4.78580698 6 0.30968786 -4.00649339 4.92050998 6 1.01806319 -5.16098127 2.60086034 1 -3.23980461 4.39193136 2.65591091 1 -1.74525508 1.82709816 6.81869271 1 3.24756322 0.83917772 6.34982207 1 4.82270805 2.80414312 1.89672990 1 0.83137569 5.00390326 -0.35383869 1 -1.21543277 -5.96712349 -0.90951149 1 -5.14107041 -3.99866548 1.68712076 1 -3.42707249 -2.51212323 6.25920854 1 1.55494318 -3.62531630 6.51420185 1 2.91013668 -5.79965025 2.09206036 16 -3.71897049 -0.04104339 -1.78860229 16 -2.55893117 2.83985442 -4.11814809 16 0.38890866 1.44251634 -6.21088435 16 3.58143347 1.45507196 -4.00880857 16 3.38524132 -1.71349726 -1.77456922 21 -0.10978668 -0.63368892 1.59163301 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.255459D+01 0.649312D+01 0.216587D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.255459D+01 0.649312D+01 0.216587D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.369043D+03 0.546866D+02 0.608470D+02 aniso 0.838854D+02 0.124305D+02 0.138308D+02 xx 0.368940D+03 0.546712D+02 0.608300D+02 yx -0.662434D+01 -0.981626D+00 -0.109221D+01 yy 0.341499D+03 0.506050D+02 0.563056D+02 zx -0.820727D+01 -0.121619D+01 -0.135320D+01 zy -0.383772D+02 -0.568691D+01 -0.632754D+01 zz 0.396691D+03 0.587836D+02 0.654055D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-14-9\Freq\RMN15L\def2TZVPP\C10H10S5Sc1(1-)\RZEPA\14-Feb-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVP P Freq\\CYPTIS10\\-1,1\C,-0.7416795372,2.0078845962,-1.5863939156\C,-2 .0468648346,2.0405966333,-1.0305876794\C,-1.9248165934,2.3178091524,0. 3628025703\C,-0.5436253751,2.4641005233,0.6583370208\C,0.1876602871,2. 2667656398,-0.5414058283\C,-1.6685872496,-2.3304252289,0.5035829659\C, 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IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 258 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 258 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 258 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 454 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 454 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 454 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 774 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 26 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 72 to matrix element file. Write BOND TYPES from file 0 offset 0 length 72 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 104 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 26 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 26 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 26 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 26 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 26 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 26 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 26 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 26 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 78 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 3081 to matrix element file. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 234 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 78 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 158 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 1168 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 292 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 292 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 292 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 584 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 262450 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 262450 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 262450 length 262450 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 262450 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 524176 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 787350 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 724 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 524176 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 262450 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 262450 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 262450 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 262450 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 524176 to matrix element file. No 2e integrals to process. Job cpu time: 1 days 5 hours 55 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 14 minutes 9.5 seconds. File lengths (MBytes): RWF= 1504 Int= 0 D2E= 0 Chk= 64 Scr= 16 Normal termination of Gaussian 16 at Sat Feb 14 17:57:58 2026.