Gaussian 16 GINC-NODE10 SOFIA ts-45-di-s optimization ES64L-G16RevA.03 31-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 88 88 411 (5D, 7F) def2SVP 123 123 C1[X(C12H24Cl2MoO4)] C1[X(C12H24Cl2MoO4)] UB3PW91 def2SVP FTS #UB3PW91/Def2SVP Opt=(CalcFC, TS, NoEigen) SCF=XQC gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None guess=(mix, always) IOP(1/8=2) 374.97199999999987 0 1 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=ts-45-di-s.log NProcShared=40 Chk=ts-45-di-s.chk #UB3PW91/Def2SVP Opt=(CalcFC, TS, NoEigen) SCF=XQC gfinput Integral(Su 1/5=1,8=2,10=4,11=1,18=20,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=158/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=2,10=4,11=1,18=20,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-7,116=2/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=158/2,8 7//1,2,3,16 1/5=1,8=2,11=1,18=20,26=6/3(-5) 2/9=110/2 99/9=1/99 ts-45-di-s optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 20 21 21 21 21 23 24 26 26 27 27 28 28 28 32 32 32 36 36 36 40 40 40 2 3 7 19 11 15 20 4 5 6 8 9 10 12 13 14 16 17 18 21 21 22 23 24 25 26 27 28 32 36 40 29 30 31 33 34 35 37 38 39 41 42 43 1.592 1.5327 1.5276 1.4028 1.5253 1.5284 1.4229 1.0984 1.1 1.0997 1.0999 1.0973 1.1008 1.1006 1.1001 1.0978 1.0981 1.0999 1.0995 1.9217 1.8833 2.377 1.9363 1.9518 2.3621 1.2763 1.2766 1.4957 1.4961 1.4978 1.4965 1.1 1.1057 1.0968 1.0991 1.0972 1.106 1.1002 1.1058 1.0975 1.1059 1.0988 1.0978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 19 19 19 19 20 20 20 22 22 22 23 23 24 21 21 23 23 28 24 24 36 26 26 26 29 29 30 26 26 26 33 33 34 27 27 27 37 37 38 27 27 27 41 41 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 20 21 21 21 21 21 21 21 21 21 21 21 21 21 23 24 26 26 26 27 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 3 7 19 7 19 19 11 15 20 15 20 20 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 21 20 22 24 25 23 24 25 23 24 25 24 25 25 26 27 28 32 32 36 40 40 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 112.6619 113.1893 102.5741 109.7566 109.3155 109.031 113.9612 112.9691 102.7543 110.2423 108.9229 107.4716 111.5618 108.4589 111.8576 107.8435 108.8882 108.0901 109.3744 111.3305 111.0637 107.9191 107.9909 109.0523 110.4793 109.8167 111.8325 107.8292 108.5333 108.2351 111.2519 108.9918 111.0557 108.0411 109.2868 108.1122 122.1635 124.1807 76.2524 91.4592 99.4119 95.5828 89.6702 92.2685 96.5724 102.3376 87.3343 86.8693 75.812 90.9429 164.047 144.007 142.3769 117.9579 118.7489 119.5051 117.8672 119.3045 119.0497 111.4433 109.0076 111.3608 106.8525 110.1517 107.8479 111.4122 110.998 108.9638 110.5774 107.0416 107.6814 111.1496 109.5941 111.4062 106.7542 109.7456 108.033 108.6095 111.5824 111.4586 107.0855 107.1022 110.7761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 A86 A87 19 20 19 20 21 21 21 21 23 22 23 22 20 19 20 19 -1 -1 -2 -2 165.9226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.7116 185.0761 177.5823 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 20 20 20 1 1 1 11 11 11 20 20 20 1 11 15 1 1 1 1 1 2 2 2 2 20 22 24 25 19 20 22 23 25 21 21 21 21 23 23 23 32 32 32 23 23 23 28 28 28 24 24 24 40 40 40 24 24 24 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 24 24 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 21 21 21 21 23 21 21 21 21 23 23 23 23 24 24 24 24 24 26 26 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 11 15 20 11 15 20 11 15 20 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 21 21 21 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 20 22 24 25 26 19 23 24 25 26 26 26 26 27 27 27 27 27 28 32 36 40 29 30 31 29 30 31 33 34 35 33 34 35 37 38 39 37 38 39 41 42 43 41 42 43 33.6906 160.5308 -83.9842 -91.5745 35.2657 150.7507 151.1024 -82.0574 33.4276 50.9581 169.5943 -71.2877 178.0695 -63.2943 55.8236 -62.3909 56.2453 175.3633 178.3122 -62.515 59.2155 51.4972 170.67 -67.5994 -68.2164 50.9564 172.6869 -34.5412 85.2266 -154.787 59.6667 178.4823 -61.3402 -68.5789 50.2367 170.4142 173.7303 -67.4542 52.7233 49.507 168.5378 -72.4631 178.2938 -62.6755 56.3236 -63.1233 55.9075 174.9066 -26.5 -147.6835 92.8869 18.0907 -159.4915 -71.9524 113.5122 -43.6742 8.1079 -176.9683 107.2448 -86.0571 -67.9216 108.5091 24.5018 -164.4895 -175.2747 108.2881 -84.2363 19.2023 -15.4466 -133.1827 68.8237 -131.2011 70.8822 149.7374 -92.5699 26.2988 -52.44 65.2527 -175.8786 -153.9541 -30.2505 88.1668 48.398 172.1017 -69.4811 151.4416 -90.7967 28.7074 -50.584 67.1777 -173.3182 85.2269 -156.9608 -32.5332 -72.4282 45.3842 169.8118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 434 A 411 A 707 434 2228.8183983310 43 1.00e+00 60 F Berny optimization. saddle point Step number 5 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01583 0.00207 0.00222 0.00273 0.00289 0.00296 0.00305 0.00322 0.00364 0.00406 0.00427 0.00608 0.00774 0.01099 0.01573 0.02203 0.03010 0.03847 0.04068 0.04126 0.04221 0.04272 0.04331 0.04365 0.04434 0.04480 0.04547 0.04741 0.05000 0.05134 0.05184 0.05305 0.05348 0.05373 0.05374 0.05570 0.05580 0.05798 0.06722 0.07119 0.07703 0.07995 0.09026 0.09236 0.10030 0.10432 0.11394 0.11699 0.11709 0.11790 0.11818 0.11850 0.11965 0.11997 0.12188 0.12477 0.12734 0.12900 0.13040 0.13065 0.13292 0.13466 0.13654 0.13724 0.13736 0.13777 0.14170 0.14205 0.14240 0.14701 0.14976 0.15118 0.15861 0.16117 0.17838 0.18241 0.19657 0.19699 0.20048 0.20292 0.21507 0.22205 0.23154 0.25230 0.25744 0.26221 0.27623 0.28371 0.29204 0.29949 0.32107 0.32204 0.32538 0.32590 0.32778 0.33309 0.33474 0.33494 0.33508 0.34266 0.34328 0.34448 0.34464 0.34498 0.34551 0.34619 0.34625 0.34670 0.34677 0.34825 0.34863 0.34968 0.35050 0.35137 0.35192 0.35247 0.35316 0.35399 0.35466 0.37251 0.48639 0.63358 0.71113 6.585275727e-12 0.00000000e+00 Linear search 1 2 0.00025671 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.00733 2.89653 2.88695 2.65158 2.88257 2.88829 2.68940 2.07577 2.07859 2.07817 2.07845 2.07355 2.08016 2.07982 2.07886 2.07456 2.07498 2.07847 2.07762 3.63016 3.55719 4.49134 3.64629 3.67895 4.46444 2.41895 2.41930 2.82685 2.82779 2.83061 2.82856 2.07863 2.08952 2.07294 2.07692 2.07365 2.09001 2.07895 2.08966 2.07412 2.08989 2.07644 2.07456 1.96716 1.97591 1.79294 1.91512 1.90407 1.90334 1.98978 1.97197 1.79425 1.92349 1.89979 1.87565 1.94687 1.89315 1.95236 1.88189 1.90052 1.88678 1.90870 1.94384 1.93789 1.88363 1.88481 1.90324 1.92832 1.91619 1.95200 1.88216 1.89436 1.88901 1.94234 1.90253 1.93759 1.88526 1.90741 1.88713 2.13682 2.16808 1.33114 1.58959 1.71136 1.69168 1.56706 1.63070 1.66927 1.79242 1.52869 1.50884 1.32526 1.58634 2.86177 2.50506 2.47421 2.05476 2.06930 2.08441 2.05433 2.07841 2.07640 1.94337 1.90490 1.94347 1.86608 1.92122 1.88205 1.94441 1.93883 1.90204 1.92879 1.86913 1.87787 1.93928 1.91290 1.94527 1.86431 1.91482 1.88469 1.89681 1.94658 1.94570 1.86973 1.86939 1.93199 2.89820 2.92073 3.25761 3.12940 0.57928 2.79315 -1.47391 -1.60734 0.60653 2.62265 2.62593 -1.44339 0.57273 0.89046 2.96062 -1.24309 3.10973 -1.10329 0.97618 -1.08926 0.98090 3.06038 3.11301 -1.08980 1.03485 0.89866 2.97904 -1.17950 -1.18599 0.89439 3.01903 -0.58131 1.50966 -2.68204 1.04377 3.11748 -1.06849 -1.19506 0.87865 2.97586 3.03523 -1.17424 0.92297 0.86363 2.94115 -1.26510 3.11218 -1.09348 0.98345 -1.10326 0.97426 3.05120 -0.46635 -2.58216 1.61806 0.29628 -2.83312 -1.30220 1.93940 -0.81408 0.15353 -3.10408 1.85452 -1.51804 -1.21633 1.88685 0.41717 -2.88555 -3.06692 1.87928 -1.48308 0.32737 -0.29236 -2.33561 1.21342 -2.29450 1.25473 2.63106 -1.59612 0.47964 -0.92160 1.13440 -3.07302 -2.70906 -0.55045 1.51554 0.84701 3.00562 -1.21158 2.66446 -1.56236 0.52296 -0.88428 1.17208 -3.02578 1.47109 -2.75474 -0.58532 -1.25769 0.79966 2.96908 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00011 0.00010 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00005 -0.00003 -0.00004 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00007 -0.00007 -0.00006 -0.00012 -0.00026 -0.00026 -0.00025 -0.00013 0.00010 -0.00003 -0.00002 -0.00004 -0.00001 0.00011 0.00011 0.00009 0.00008 0.00007 0.00012 0.00010 0.00007 -0.00015 -0.00026 -0.00013 -0.00023 -0.00027 -0.00027 -0.00025 -0.00016 -0.00016 -0.00014 -0.00007 -0.00008 -0.00008 -0.00018 -0.00019 -0.00018 0.00003 0.00002 0.00002 0.00013 0.00013 0.00012 0.00007 0.00007 0.00007 -0.00003 -0.00003 -0.00003 3.00732 2.89653 2.88695 2.65160 2.88257 2.88830 2.68941 2.07577 2.07859 2.07817 2.07845 2.07355 2.08016 2.07982 2.07886 2.07456 2.07498 2.07847 2.07762 3.63013 3.55720 4.49137 3.64630 3.67902 4.46446 2.41895 2.41929 2.82685 2.82779 2.83061 2.82856 2.07863 2.08952 2.07294 2.07692 2.07365 2.09001 2.07896 2.08966 2.07412 2.08989 2.07645 2.07456 1.96716 1.97591 1.79295 1.91512 1.90405 1.90334 1.98978 1.97197 1.79425 1.92348 1.89979 1.87567 1.94687 1.89315 1.95235 1.88190 1.90052 1.88678 1.90870 1.94384 1.93789 1.88363 1.88482 1.90323 1.92832 1.91619 1.95200 1.88216 1.89436 1.88901 1.94235 1.90253 1.93758 1.88527 1.90740 1.88713 2.13685 2.16807 1.33114 1.58962 1.71127 1.69180 1.56706 1.63082 1.66917 1.79241 1.52869 1.50883 1.32526 1.58633 2.86175 2.50508 2.47418 2.05477 2.06932 2.08443 2.05434 2.07843 2.07640 1.94336 1.90491 1.94346 1.86607 1.92122 1.88207 1.94440 1.93883 1.90205 1.92879 1.86913 1.87786 1.93928 1.91290 1.94528 1.86431 1.91483 1.88469 1.89682 1.94657 1.94570 1.86973 1.86939 1.93199 2.89820 2.92076 3.25774 3.12954 0.57927 2.79313 -1.47392 -1.60735 0.60650 2.62264 2.62590 -1.44343 0.57271 0.89044 2.96060 -1.24311 3.10971 -1.10331 0.97617 -1.08928 0.98088 3.06036 3.11296 -1.08984 1.03480 0.89861 2.97899 -1.17956 -1.18602 0.89436 3.01900 -0.58120 1.50977 -2.68194 1.04376 3.11747 -1.06849 -1.19506 0.87865 2.97587 3.03523 -1.17424 0.92297 0.86358 2.94112 -1.26514 3.11212 -1.09353 0.98340 -1.10332 0.97422 3.05115 -0.46642 -2.58223 1.61799 0.29616 -2.83338 -1.30246 1.93915 -0.81421 0.15363 -3.10411 1.85450 -1.51808 -1.21634 1.88695 0.41728 -2.88546 -3.06683 1.87935 -1.48297 0.32747 -0.29229 -2.33577 1.21315 -2.29463 1.25449 2.63079 -1.59639 0.47939 -0.92176 1.13424 -3.07316 -2.70913 -0.55053 1.51546 0.84683 3.00543 -1.21177 2.66448 -1.56234 0.52298 -0.88416 1.17221 -3.02566 1.47117 -2.75467 -0.58525 -1.25772 0.79963 2.96905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000931 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.946150e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 20 21 21 21 21 23 24 26 26 27 27 28 28 28 32 32 32 36 36 36 40 40 40 2 3 7 19 11 15 20 4 5 6 8 9 10 12 13 14 16 17 18 21 21 22 23 24 25 26 27 28 32 36 40 29 30 31 33 34 35 37 38 39 41 42 43 1.5914 1.5328 1.5277 1.4032 1.5254 1.5284 1.4232 1.0985 1.0999 1.0997 1.0999 1.0973 1.1008 1.1006 1.1001 1.0978 1.098 1.0999 1.0994 1.921 1.8824 2.3767 1.9295 1.9468 2.3625 1.2801 1.2802 1.4959 1.4964 1.4979 1.4968 1.1 1.1057 1.097 1.0991 1.0973 1.106 1.1001 1.1058 1.0976 1.1059 1.0988 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 19 19 19 19 20 20 20 22 22 22 23 23 24 21 21 23 23 28 24 24 36 26 26 26 29 29 30 26 26 26 33 33 34 27 27 27 37 37 38 27 27 27 41 41 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 20 21 21 21 21 21 21 21 21 21 21 21 21 21 23 24 26 26 26 27 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 3 7 19 7 19 19 11 15 20 15 20 20 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 21 20 22 24 25 23 24 25 23 24 25 24 25 25 26 27 28 32 32 36 40 40 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 112.7098 113.2112 102.7277 109.7285 109.0952 109.0531 114.0061 112.9857 102.8028 110.2078 108.8499 107.467 111.5476 108.4698 111.8617 107.8246 108.8919 108.1044 109.3602 111.3738 111.0331 107.9241 107.9919 109.0474 110.4846 109.7895 111.8414 107.8397 108.5387 108.2324 111.2878 109.0069 111.0159 108.0175 109.2866 108.1246 122.4307 124.2219 76.2685 91.0768 98.0539 96.9262 89.786 93.4325 95.642 102.6982 87.5877 86.4502 75.9319 90.8904 163.9675 143.5294 141.7618 117.7292 118.5624 119.4278 117.7044 119.084 118.9689 111.3467 109.1427 111.3528 106.9184 110.0781 107.8336 111.4065 111.087 108.979 110.5116 107.0931 107.5938 111.1124 109.6012 111.4559 106.8172 109.7113 107.9847 108.6793 111.5305 111.4804 107.1279 107.1083 110.6949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 A85 A86 19 20 19 21 21 21 23 22 23 20 19 20 -1 -1 -2 166.0545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.3453 186.6475 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 20 20 20 1 1 1 11 11 11 20 20 20 1 11 15 1 1 1 1 1 2 2 2 2 20 22 24 25 19 20 22 23 25 21 21 21 21 23 23 23 32 32 32 23 23 23 28 28 28 24 24 24 40 40 40 24 24 24 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 24 24 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 21 21 21 21 23 21 21 21 21 23 23 23 23 24 24 24 24 24 26 26 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 11 15 20 11 15 20 11 15 20 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 21 21 21 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 20 22 24 25 26 19 23 24 25 26 26 26 26 27 27 27 27 27 28 32 36 40 29 30 31 29 30 31 33 34 35 33 34 35 37 38 39 37 38 39 41 42 43 41 42 33.1904 160.0359 -84.4489 -92.0937 34.7517 150.2669 150.4546 -82.7 32.8152 51.0197 169.6312 -71.2237 178.1745 -63.214 55.9311 -62.4099 56.2016 175.3467 178.3624 -62.4407 59.2923 51.4895 170.6863 -67.5807 -67.9519 51.2449 172.978 -33.3066 86.4969 -153.6695 59.8036 178.6184 -61.2199 -68.472 50.3428 170.5044 173.9061 -67.2791 52.8826 49.4825 168.5157 -72.4846 178.3148 -62.652 56.3476 -63.2121 55.8211 174.8208 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 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4.048004 4.741754 5.126339 2.790790 2.577990 3.182244 3.786160 1.098807 1.773753 0.000000 5.874239 6.148540 5.802986 5.086987 5.780623 6.807678 7.173567 7.254107 7.440914 8.031665 6.988041 7.891297 7.422566 6.576606 7.112645 6.864111 7.371516 8.081693 4.852744 4.974421 3.486062 2.841548 3.054885 2.597315 5.049503 3.172843 2.156168 3.104649 3.376125 4.110527 2.467289 4.470905 4.716892 4.799509 5.291807 3.505077 3.782080 3.916952 4.298726 1.097810 1.772729 1.806971 0.000000 C12H24Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3674721 0.2401529 0.2158608 0.0000 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 5.68D-14 1.00D-09 XBig12= 3.61D-01 1.54D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.68D-14 1.00D-09 XBig12= 1.83D-01 6.16D-02. 126 vectors produced by pass 2 Test12= 5.68D-14 1.00D-09 XBig12= 2.72D-03 4.30D-03. 126 vectors produced by pass 3 Test12= 5.68D-14 1.00D-09 XBig12= 1.93D-05 5.34D-04. 126 vectors produced by pass 4 Test12= 5.68D-14 1.00D-09 XBig12= 5.81D-08 1.83D-05. 109 vectors produced by pass 5 Test12= 5.68D-14 1.00D-09 XBig12= 6.88D-11 6.94D-07. 21 vectors produced by pass 6 Test12= 5.68D-14 1.00D-09 XBig12= 6.63D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 760 with 132 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 8 8 42 17 8 8 17 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 0.000020898 -0.000020109 0.000012283 -0.000031059 0.000009612 -0.000025955 -0.000003590 -0.000002931 -0.000000253 0.000001382 0.000017870 0.000023387 0.000003252 -0.000008866 0.000001388 -0.000002606 -0.000003866 0.000006948 0.000003656 0.000007096 -0.000002053 0.000003680 -0.000002988 -0.000004221 0.000004833 -0.000000518 -0.000003182 -0.000006357 0.000000074 -0.000001372 0.000007077 0.000004739 0.000016946 -0.000003410 0.000004775 -0.000001240 -0.000004881 0.000008072 0.000005548 -0.000002689 -0.000005633 0.000004196 0.000006554 0.000010943 -0.000002451 -0.000013676 -0.000000293 0.000011499 0.000000382 0.000008496 -0.000001671 -0.000005263 0.000002994 -0.000006962 -0.000009059 -0.000000839 -0.000000263 -0.000010399 0.000025956 -0.000032614 -0.000004089 -0.000067229 -0.000013815 -0.000008728 -0.000004212 -0.000008353 0.000050969 0.000005386 0.000030736 0.000066999 0.000004561 -0.000024598 0.000007425 0.000032275 -0.000010392 -0.000192375 -0.000383600 -0.001469327 0.000171121 0.000355663 0.001447804 -0.000015643 0.000012220 -0.000015434 0.000018415 0.000000172 0.000011905 0.000002787 -0.000002607 0.000000998 0.000000405 -0.000006650 -0.000004967 -0.000003171 0.000010354 -0.000004305 -0.000004299 0.000011075 0.000004729 0.000007683 0.000004367 0.000013354 -0.000000755 0.000007604 0.000004321 -0.000012103 0.000006023 0.000015920 -0.000005740 -0.000009290 0.000006916 0.000005748 -0.000007648 0.000008083 0.000004788 -0.000003083 0.000004156 -0.000013097 -0.000008360 -0.000007504 -0.000003051 -0.000011689 -0.000000692 -0.000012733 -0.000007024 0.000002881 -0.000019283 0.000007111 0.000007626 0.001469327 0.000189259 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 2 -1760.23450794 -0.0000 -0.0000 PT242663.900S 2023-05-31T22:12:40.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1760.2345079 0. 0. 0. 8.366E-11 4.6E-6 C01 [X(C12H24Cl2Mo1O4)] 1.6470349 3.805429 0.3866878 0.000001683 0.000000700 -0.000002321 -0.000000041 0.000002682 0.000001318 -0.000000403 -0.000006311 0.000002465 0.000001097 -0.000005078 0.000004297 0.000000340 -0.000009555 0.000000634 -0.000000122 -0.000005895 0.000005066 0.000000377 -0.000003034 -0.000002731 0.000000648 -0.000007164 -0.000003859 0.000000698 -0.000001569 -0.000005667 0.000000034 -0.000002213 -0.000000947 -0.000000522 0.000003971 0.000005279 -0.000000572 0.000002767 0.000006326 -0.000000627 0.000007508 0.000005802 -0.000000327 0.000001700 0.000007627 -0.000000778 0.000005679 -0.000003660 0.000001313 0.000004448 -0.000006331 -0.000000258 0.000010056 -0.000002982 -0.000000140 0.000006388 -0.000002100 -0.000005135 -0.000004283 -0.000005993 0.000000091 0.000003547 -0.000004094 0.000013309 -0.000002948 -0.000003295 -0.000001869 -0.000005937 -0.000009207 -0.000002531 0.000004618 -0.000001086 -0.000005015 -0.000001714 0.000001056 0.000001126 0.000004954 -0.000014815 -0.000001350 0.000002478 -0.000003941 0.000001768 -0.000003780 0.000003615 -0.000000413 0.000003754 -0.000001820 0.000000484 0.000002563 0.000000998 -0.000000227 0.000008179 -0.000003276 0.000000311 0.000001737 -0.000005468 0.000000007 0.000007072 0.000003100 -0.000000400 0.000005415 0.000006547 -0.000000559 0.000005950 0.000005916 -0.000000958 0.000010501 0.000003628 -0.000000166 -0.000003943 0.000006095 -0.000000821 -0.000002860 0.000007741 -0.000000251 -0.000008305 0.000007492 -0.000000848 -0.000002616 0.000007950 -0.000000526 -0.000007249 -0.000002107 0.000000672 -0.000010520 -0.000001429 0.000000052 -0.000005780 -0.000000449 0.000000848 -0.000005914 -0.000005373 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 123 C1[X(C12H24Cl2MoO4)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NProcShared=40 Chk=ts-45-di-s.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=6,53=158/8(-2) 99/5=1,9=1/99 ts-45-di-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-45-di-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 434 A 411 A 411 707 434 88 88 2229.6285265201 43 43 43 1.00e+00 60 F 0.000000 1.591413 0.000000 1.532777 2.601045 0.000000 2.189234 2.795982 1.098451 0.000000 2.151167 3.533393 1.099942 1.776557 0.000000 2.194115 2.961217 1.099722 1.788362 1.780742 0.000000 1.527706 2.604393 2.502836 3.472833 2.747632 2.739871 0.000000 2.158156 3.549390 2.664734 3.702028 2.451069 2.945729 1.099870 0.000000 2.181688 2.885738 3.466059 4.332331 3.703039 3.792438 1.097275 1.776672 0.000000 2.180068 2.857012 2.821547 3.812523 3.221389 2.613136 1.100771 1.780264 1.789992 0.000000 2.614309 1.525391 2.916208 2.962914 4.003306 2.770686 3.460512 4.365994 3.969303 3.247673 0.000000 2.865655 2.170980 3.090956 3.435188 4.096820 2.607426 3.244670 4.124571 3.820729 2.695257 1.100592 0.000000 3.559788 2.161774 3.983668 3.905004 5.073728 3.853717 4.365216 5.343890 4.696007 4.125570 1.100084 1.778573 0.000000 2.896251 2.185871 2.643154 2.370033 3.725644 2.470222 3.969169 4.696350 4.656210 3.820776 1.097810 1.784601 1.780751 0.000000 2.601602 1.528420 3.930325 4.287366 4.737114 4.205229 2.913918 3.979157 2.640322 3.095191 2.504709 2.825118 2.668001 3.469754 0.000000 2.782164 2.181818 4.277373 4.676263 4.896955 4.746195 2.951775 3.889005 2.358395 3.432020 3.470709 3.811223 3.705181 4.331271 1.098032 0.000000 3.536147 2.154250 4.741098 4.912401 5.631982 4.982944 4.001733 5.069914 3.721864 4.102371 2.754641 3.230832 2.461010 3.712869 1.099878 1.778345 0.000000 2.960972 2.179468 4.199116 4.749043 4.973218 4.234549 2.765966 3.849253 2.470323 2.608176 2.734013 2.609412 2.938804 3.787033 1.099430 1.792174 1.780682 0.000000 1.403157 2.342090 2.392786 2.698944 2.604691 3.356160 2.387943 2.706807 2.607259 3.344833 3.672800 4.148967 4.454935 3.876467 3.098505 2.821528 3.932535 3.742768 0.000000 2.358342 1.423172 3.128614 2.864260 3.961181 3.772826 3.684536 4.466118 3.877328 4.164018 2.398962 3.355153 2.714227 2.631621 2.380607 2.679587 2.586869 3.345636 2.348806 0.000000 2.924059 2.929517 3.612871 3.305338 3.989993 4.594034 4.184244 4.623165 4.264508 5.018204 4.142935 4.989048 4.591051 4.193229 3.661926 3.388364 4.029044 4.642075 1.920997 1.882383 0.000000 4.449791 5.046982 4.936202 4.746621 4.771420 6.031998 5.344837 5.341180 5.330196 6.380040 6.336519 7.046572 6.911097 6.312354 5.632775 5.044027 6.144679 6.498700 3.083928 4.233428 2.376716 0.000000 4.584532 4.099331 5.053521 4.418808 5.557996 5.926295 5.950814 6.482317 6.028200 6.654378 4.939289 5.973770 5.041270 4.836117 4.767633 4.651672 4.703964 5.841962 3.815713 2.690601 1.929533 3.374612 0.000000 3.547809 3.778612 3.367532 2.581572 3.629571 4.315951 4.994662 5.233128 5.448990 5.697618 4.471727 5.334024 5.032538 4.024446 4.998342 5.019055 5.361749 5.869528 2.920317 2.787880 1.946814 3.008215 2.384740 0.000000 4.201940 3.888162 5.421333 5.405064 5.800864 6.290087 4.911707 5.482126 4.432263 5.755792 5.288217 6.021323 5.453808 5.751967 3.628926 2.849971 3.767726 4.595145 3.219643 3.162132 2.362481 3.245734 3.073449 4.267580 0.000000 5.431242 4.843496 5.639510 4.817353 6.193384 6.417084 6.886072 7.423196 7.079702 7.490676 5.360561 6.442322 5.351411 5.062067 5.647951 5.705144 5.463494 6.693721 4.840482 3.441158 3.055168 4.378492 1.280056 2.774243 4.313946 0.000000 4.759898 4.878667 4.369070 3.423973 4.592194 5.212265 6.223939 6.430870 6.719393 6.870277 5.347934 6.252583 5.801469 4.731401 6.126119 6.203746 6.367353 7.015217 4.198775 3.802277 3.056856 3.751373 2.736677 1.280240 5.229035 2.559511 0.000000 6.802116 6.303915 6.974683 6.123974 7.414892 7.798180 8.236928 8.702742 8.386722 8.905603 6.855816 7.937511 6.819319 6.527743 7.037610 6.989022 6.818975 8.106287 6.060175 4.889236 4.197237 4.891947 2.378698 3.819534 5.161235 1.495906 3.261720 0.000000 7.381297 6.924485 7.344326 6.396532 7.764727 8.110851 8.865736 9.291149 9.122923 9.486023 7.305499 8.378489 7.281337 6.830278 7.799388 7.844065 7.592578 8.836185 6.732379 5.549620 4.963313 5.611831 3.250935 4.183261 6.180401 2.155360 3.320611 1.099964 0.000000 7.438483 6.760162 7.753528 6.945171 8.269779 8.542848 8.831417 9.383943 8.886204 9.471300 7.294418 8.390096 7.105393 7.070220 7.308588 7.251192 6.939657 8.387145 6.720403 5.348725 4.819838 5.617496 2.908180 4.750727 5.354872 2.131943 4.310560 1.105729 1.772130 0.000000 6.904186 6.606132 7.124280 6.342530 7.423986 8.043476 8.276504 8.642957 8.374117 9.050076 7.348015 8.398074 7.423042 7.060453 7.301538 7.099750 7.193985 8.380528 5.974802 5.203949 4.120073 4.270049 2.545257 3.842045 4.962980 2.153140 3.349370 1.096954 1.800470 1.780134 0.000000 5.543033 4.662583 5.643510 4.775371 6.391175 6.203845 7.007322 7.667185 7.288501 7.408649 4.762554 5.853088 4.552349 4.390545 5.511950 5.842751 5.169119 6.470299 5.321977 3.418747 3.817137 5.594266 2.389434 3.433088 5.101871 1.496401 3.229500 2.583911 2.838793 2.892461 3.509848 0.000000 6.263067 5.475770 6.125146 5.152286 6.834414 6.616868 7.759153 8.360331 8.143836 8.113425 5.381486 6.432825 5.193948 4.825321 6.450897 6.844053 6.134775 7.358545 6.107128 4.313881 4.673135 6.279479 3.270742 3.877965 6.141578 2.155846 3.340275 2.812290 2.622924 3.187918 3.810636 1.099058 0.000000 4.663351 3.711009 4.748428 3.933354 5.590237 5.221782 6.107737 6.810586 6.450589 6.423614 3.680857 4.765502 3.511831 3.303329 4.662002 5.123993 4.383408 5.554379 4.656298 2.612721 3.452657 5.514363 2.572205 3.141273 4.892488 2.150562 3.247596 3.505132 3.807342 3.893111 4.295888 1.097331 1.804782 0.000000 6.159325 5.072321 6.442717 5.660831 7.253363 6.956846 7.545514 8.300267 7.710433 7.905989 5.149897 6.231604 4.718867 4.949587 5.660605 5.992938 5.115569 6.617711 5.956827 3.874982 4.418739 6.246854 2.884350 4.398998 5.232765 2.130471 4.282940 2.923520 3.286404 2.800475 3.901118 1.105986 1.773610 1.777926 0.000000 5.269794 5.273967 4.548818 3.466773 4.880079 5.138336 6.744342 6.979767 7.396538 7.194435 5.316515 6.170744 5.727963 4.466747 6.660689 6.962156 6.844498 7.449635 5.078386 4.372902 4.197269 5.190037 3.802632 2.380289 6.423754 3.278591 1.497892 3.994899 3.717021 4.970485 4.374863 3.314264 3.018124 3.229263 4.412260 0.000000 6.284867 6.140520 5.620915 4.531262 5.979746 6.171444 7.780733 8.056052 8.394281 8.217026 6.113048 7.013414 6.379492 5.261204 7.464437 7.776094 7.525098 8.294518 6.055787 5.136170 4.961567 5.887414 4.166561 3.256012 7.043312 3.332580 2.154323 3.715805 3.159274 4.634484 4.212780 3.275815 2.665309 3.489619 4.293963 1.100135 0.000000 5.529447 5.794082 4.556277 3.526743 4.693076 5.083247 6.909327 6.990792 7.663275 7.337976 5.794251 6.517173 6.344629 4.874060 7.252884 7.551387 7.560795 7.954880 5.398515 5.075357 4.825792 5.536976 4.731181 2.901994 7.143198 4.326571 2.139581 4.965405 4.630337 5.984485 5.216464 4.411287 4.080614 4.241826 5.509117 1.105801 1.771165 0.000000 4.772218 4.585713 4.049042 2.956746 4.591950 4.486989 6.243886 6.597975 6.928624 6.562268 4.401351 5.249192 4.767065 3.495279 5.997496 6.445456 6.136027 6.723129 4.839346 3.819550 4.119856 5.557212 3.839726 2.558299 6.306544 3.373286 2.156638 4.384164 4.220018 5.232591 4.920436 2.996367 2.777713 2.607394 4.050764 1.097575 1.797079 1.782403 0.000000 5.885596 6.148779 5.554865 4.706436 5.563240 6.473365 7.261149 7.338845 7.674394 8.023032 6.773816 7.667984 7.227845 6.206009 7.285725 7.193556 7.541779 8.213791 5.071243 5.020756 3.833154 3.627038 3.362505 2.396337 5.719660 3.179487 1.496810 3.227314 3.192223 4.323057 2.904837 4.215253 4.245660 4.504869 5.163811 2.579910 2.814994 2.910103 3.507554 0.000000 6.105660 6.615598 5.588385 4.801964 5.398141 6.490071 7.388499 7.306932 7.881539 8.157065 7.226025 8.023718 7.805262 6.602446 7.823315 7.719447 8.202150 8.677668 5.318244 5.644235 4.421506 3.873503 4.320215 2.869374 6.393720 4.238634 2.126928 4.325063 4.215003 5.418684 3.944440 5.185391 5.156819 5.354038 6.182578 2.933849 3.280830 2.836765 3.917505 1.105921 0.000000 6.827609 6.939136 6.463932 5.538024 6.540689 7.320447 8.248965 8.376138 8.663985 8.967097 7.443709 8.384579 7.791039 6.820592 8.068993 8.027536 8.213994 9.024997 6.071122 5.738414 4.696221 4.590906 3.829850 3.282843 6.461813 3.299757 2.157550 2.946912 2.581395 4.006422 2.723979 4.240620 4.048004 4.741754 5.126339 2.790790 2.577990 3.182244 3.786160 1.098807 1.773753 0.000000 5.874239 6.148540 5.802986 5.086987 5.780623 6.807678 7.173567 7.254107 7.440914 8.031665 6.988041 7.891297 7.422566 6.576606 7.112645 6.864111 7.371516 8.081693 4.852744 4.974421 3.486062 2.841548 3.054885 2.597315 5.049503 3.172843 2.156168 3.104649 3.376125 4.110527 2.467289 4.470905 4.716892 4.799509 5.291807 3.505077 3.782080 3.916952 4.298726 1.097810 1.772729 1.806971 0.000000 C12H24Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3674721 0.2401529 0.2158608 1 -1760.23450794 -0.0000 3 -1760.23464522 0.1315 0.1315 PT78289.200S 2023-05-31T22:45:24.000 GINC-NODE10 SOFIA 2023-05-31T00:00:00.000 0 ts-45-di-s wfn stability 0 1 Version=ES64L-G16RevA.03 HF=-1760.2346452 S2=0.131533 S2-1=0. S2A=0.000542 RMSD=9.151e-10 PG=C01 [X(C12H24Cl2Mo1O4)] 0 2.5153903092 0.610161986 0.8103534167 0 2.3105028466 0.9922632948 -0.7208598669 0 2.0776541503 1.7283363631 1.7629701654 0 1.0631281548 2.0806754795 1.5323443188 0 2.0707710247 1.3298925747 2.7881855158 0 2.767186294 2.5845363029 1.7337100409 0 3.9451795623 0.1835421138 1.1383510683 0 4.0224345523 -0.0368797723 2.2131342546 0 4.2289390719 -0.7215723101 0.5867535268 0 4.6607176886 0.9864169303 0.9036311655 0 2.5105789681 2.4740147772 -1.0228523256 0 3.5298261831 2.7882241231 -0.7513575739 0 2.3773757776 2.6559760318 -2.0995755376 0 1.7946209875 3.102360526 -0.4771660988 0 3.1576147496 0.1415838336 -1.6668051856 0 3.0498003646 -0.9284368284 -1.4452077942 0 2.8201829614 0.3107426692 -2.6998867337 0 4.2192605295 0.4203025 -1.6038002185 0 1.6605372936 -0.4908264066 0.9712906271 0 0.9466425244 0.6563769707 -0.9499511264 0 0.0036095498 -0.657236694 0.0136219795 0 -0.7712162194 -2.2971431138 1.5495676621 0 -1.5500775778 -0.3373534957 -1.0849353067 0 -1.0259517482 0.6531349726 1.0201090417 0 0.6506804502 -2.4646177882 -1.3633264764 0 -2.4687987779 0.5150902116 -1.3453847977 0 -2.2043069386 1.1432056292 1.1217209056 0 -3.8752681625 0.0148812868 -1.4421800175 0 -4.597579296 0.7925303177 -1.1533022204 0 -4.0934558095 -0.2527121527 -2.4926200982 0 -4.023027197 -0.8827415898 -0.8291958666 0 -2.0904163387 1.7845807486 -2.0414000999 0 -2.8090471963 2.5883990014 -1.8283881207 0 -1.0737776701 2.095798172 -1.769878736 0 -2.1073578781 1.614524397 -3.1341030074 0 -2.337911442 2.6348121974 1.1523748985 0 -3.3162296608 2.9531286364 0.7626756116 0 -2.2784993505 2.9911832509 2.1974903222 0 -1.5361751022 3.1215081847 0.5822718438 0 -3.2917195523 0.3055269658 1.7186036639 0 -3.2462674789 0.3982084017 2.8196964381 0 -4.2861052368 0.6526359271 1.405410953 0 -3.158298361 -0.7572926257 1.4781877888 Gaussian 16 GINC-NODE10 SOFIA ts-45-di-s frequency and population ES64L-G16RevA.03 31-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 123 C1[X(C12H24Cl2MoO4)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NProcShared=40 Chk=ts-45-di-s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=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 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 ts-45-di-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-45-di-s.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 19 20 21 21 21 21 23 24 26 26 27 27 28 28 28 32 32 32 36 36 36 40 40 40 2 3 7 19 11 15 20 4 5 6 8 9 10 12 13 14 16 17 18 21 21 22 23 24 25 26 27 28 32 36 40 29 30 31 33 34 35 37 38 39 41 42 43 1.5914 1.5328 1.5277 1.4032 1.5254 1.5284 1.4232 1.0985 1.0999 1.0997 1.0999 1.0973 1.1008 1.1006 1.1001 1.0978 1.098 1.0999 1.0994 1.921 1.8824 2.3767 1.9295 1.9468 2.3625 1.2801 1.2802 1.4959 1.4964 1.4979 1.4968 1.1 1.1057 1.097 1.0991 1.0973 1.106 1.1001 1.1058 1.0976 1.1059 1.0988 1.0978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 7 1 1 1 11 11 15 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 16 16 17 1 2 19 19 19 19 20 20 20 22 22 22 23 23 24 21 21 23 23 28 24 24 36 26 26 26 29 29 30 26 26 26 33 33 34 27 27 27 37 37 38 27 27 27 41 41 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 20 21 21 21 21 21 21 21 21 21 21 21 21 21 23 24 26 26 26 27 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 3 7 19 7 19 19 11 15 20 15 20 20 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 21 21 20 22 24 25 23 24 25 23 24 25 24 25 25 26 27 28 32 32 36 40 40 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 112.7098 113.2112 102.7277 109.7285 109.0952 109.0531 114.0061 112.9857 102.8028 110.2078 108.8499 107.467 111.5476 108.4698 111.8617 107.8246 108.8919 108.1044 109.3602 111.3738 111.0331 107.9241 107.9919 109.0474 110.4846 109.7895 111.8414 107.8397 108.5387 108.2324 111.2878 109.0069 111.0159 108.0175 109.2866 108.1246 122.4307 124.2219 76.2685 91.0768 98.0539 96.9262 89.786 93.4325 95.642 102.6982 87.5877 86.4502 75.9319 90.8904 163.9675 143.5294 141.7618 117.7292 118.5624 119.4278 117.7044 119.084 118.9689 111.3467 109.1427 111.3528 106.9184 110.0781 107.8336 111.4065 111.087 108.979 110.5116 107.0931 107.5938 111.1124 109.6012 111.4559 106.8172 109.7113 107.9847 108.6793 111.5305 111.4804 107.1279 107.1083 110.6949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 A86 A87 19 20 19 20 21 21 21 21 23 22 23 22 20 19 20 19 -1 -1 -2 -2 166.0545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.3453 186.6475 179.3014 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 3 7 7 7 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 3 3 3 19 19 19 2 3 7 1 1 1 15 15 15 20 20 20 1 1 1 11 11 11 20 20 20 1 11 15 1 1 1 1 1 2 2 2 2 20 22 24 25 19 20 22 23 25 21 21 21 21 23 23 23 32 32 32 23 23 23 28 28 28 24 24 24 40 40 40 24 24 24 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 24 24 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 21 21 21 21 23 21 21 21 21 23 23 23 23 24 24 24 24 24 26 26 27 27 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 11 15 20 11 15 20 11 15 20 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 21 21 21 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 21 21 20 22 24 25 26 19 23 24 25 26 26 26 26 27 27 27 27 27 28 32 36 40 29 30 31 29 30 31 33 34 35 33 34 35 37 38 39 37 38 39 41 42 43 41 42 43 33.1904 160.0359 -84.4489 -92.0937 34.7517 150.2669 150.4546 -82.7 32.8152 51.0197 169.6312 -71.2237 178.1745 -63.214 55.9311 -62.4099 56.2016 175.3467 178.3624 -62.4407 59.2923 51.4895 170.6863 -67.5807 -67.9519 51.2449 172.978 -33.3066 86.4969 -153.6695 59.8036 178.6184 -61.2199 -68.472 50.3428 170.5044 173.9061 -67.2791 52.8826 49.4825 168.5157 -72.4846 178.3148 -62.652 56.3476 -63.2121 55.8211 174.8208 -26.7198 -147.9469 92.7078 16.9754 -162.326 -74.6103 111.1194 -46.6434 8.7966 -177.8509 106.2564 -86.9773 -69.6905 108.1084 23.902 -165.3299 -175.7214 107.6747 -84.9745 18.7569 -16.7507 -133.8207 69.5236 -131.4651 71.8905 150.7485 -91.451 27.4813 -52.8038 64.9966 -176.0711 -155.2175 -31.5385 86.8339 48.5301 172.2091 -69.4185 152.6622 -89.5166 29.9634 -50.6658 67.1554 -173.3646 84.2874 -157.8353 -33.5364 -72.0605 45.8169 170.1157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. -0.01701 0.00206 0.00221 0.00262 0.00289 0.00295 0.00304 0.00316 0.00347 0.00392 0.00426 0.00542 0.00760 0.01188 0.01593 0.02172 0.02940 0.03861 0.04085 0.04108 0.04214 0.04263 0.04334 0.04364 0.04434 0.04474 0.04555 0.04763 0.04986 0.05139 0.05198 0.05274 0.05356 0.05372 0.05384 0.05567 0.05575 0.05841 0.06701 0.06913 0.07577 0.07879 0.09184 0.09474 0.10040 0.10428 0.11044 0.11694 0.11707 0.11787 0.11816 0.11863 0.11967 0.12030 0.12173 0.12590 0.12618 0.12721 0.13011 0.13085 0.13275 0.13400 0.13467 0.13661 0.13699 0.13725 0.14104 0.14202 0.14234 0.14727 0.14798 0.15192 0.15475 0.15988 0.17931 0.18274 0.19499 0.19623 0.19857 0.20129 0.21523 0.22021 0.22897 0.25257 0.25728 0.26219 0.27605 0.28359 0.29376 0.30158 0.32024 0.32127 0.32461 0.32586 0.32780 0.33292 0.33441 0.33478 0.33487 0.34274 0.34340 0.34451 0.34472 0.34513 0.34565 0.34622 0.34635 0.34683 0.34686 0.34833 0.34857 0.34964 0.35044 0.35142 0.35177 0.35249 0.35299 0.35342 0.35435 0.37205 0.47690 0.61711 0.69774 Angle between quadratic step and forces= 67.67 degrees. 1 2 3 0.02723038 0.00039274 0.00000008 0.00020303 0.00001548 0.00001548 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.00733 2.89653 2.88695 2.65158 2.88257 2.88829 2.68940 2.07577 2.07859 2.07817 2.07845 2.07355 2.08016 2.07982 2.07886 2.07456 2.07498 2.07847 2.07762 3.63016 3.55719 4.49134 3.64629 3.67895 4.46444 2.41895 2.41930 2.82685 2.82779 2.83061 2.82856 2.07863 2.08952 2.07294 2.07692 2.07365 2.09001 2.07895 2.08966 2.07412 2.08989 2.07644 2.07456 1.96716 1.97591 1.79294 1.91512 1.90407 1.90334 1.98978 1.97197 1.79425 1.92349 1.89979 1.87565 1.94687 1.89315 1.95236 1.88189 1.90052 1.88678 1.90870 1.94384 1.93789 1.88363 1.88481 1.90324 1.92832 1.91619 1.95200 1.88216 1.89436 1.88901 1.94234 1.90253 1.93759 1.88526 1.90741 1.88713 2.13682 2.16808 1.33114 1.58959 1.71136 1.69168 1.56706 1.63070 1.66927 1.79242 1.52869 1.50884 1.32526 1.58634 2.86177 2.50506 2.47421 2.05476 2.06930 2.08441 2.05433 2.07841 2.07640 1.94337 1.90490 1.94347 1.86608 1.92122 1.88205 1.94441 1.93883 1.90204 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1.92209 1.90058 1.87762 1.94516 1.89382 1.95242 1.88222 1.90101 1.88701 1.90927 1.94424 1.93707 1.88380 1.88487 1.90288 1.92952 1.91525 1.95176 1.88212 1.89471 1.88868 1.94288 1.90163 1.93910 1.88452 1.90687 1.88719 2.14368 2.16550 1.33049 1.59157 1.70863 1.70483 1.56470 1.63470 1.67251 1.79332 1.52291 1.50913 1.32857 1.57460 2.85031 2.50343 2.47493 2.05542 2.07106 2.08707 2.05565 2.08257 2.07763 1.94427 1.90292 1.94293 1.86665 1.92223 1.88207 1.94636 1.93832 1.89877 1.93094 1.87037 1.87612 1.94067 1.90970 1.94445 1.86525 1.91688 1.88431 1.89271 1.94840 1.94586 1.87075 1.86823 1.93400 2.89519 2.92206 3.25832 3.12852 0.57885 2.78936 -1.47502 -1.61162 0.59889 2.61770 2.62034 -1.45234 0.56647 0.88936 2.95932 -1.24363 3.11267 -1.10055 0.97968 -1.08903 0.98093 3.06116 3.11384 -1.08814 1.03575 0.89597 2.97718 -1.18212 -1.18286 0.89835 3.02224 -0.56452 1.52560 -2.66786 1.04448 3.11829 -1.06889 -1.19174 0.88207 2.97808 3.03651 -1.17286 0.92314 0.86765 2.94401 -1.26182 3.11287 -1.09395 0.98341 -1.10124 0.97513 3.05248 -0.47379 -2.58864 1.61168 0.27899 -2.84953 -1.32420 1.92229 -0.81030 0.16688 -3.09144 1.86409 -1.51745 -1.19444 1.90783 0.44369 -2.86693 -3.05648 1.88994 -1.47134 0.34124 -0.28458 -2.36508 1.16992 -2.31502 1.21589 2.62823 -1.59895 0.47525 -0.91050 1.14551 -3.06348 -2.72430 -0.56186 1.49966 0.81796 2.98040 -1.24127 2.66907 -1.55775 0.52450 -0.86071 1.19565 -3.00528 1.46799 -2.75809 -0.58455 -1.27937 0.77773 2.95127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002504 0.000261 0.119759 0.027170 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.372360e-04 def2SVP (5D, 7F) 434 A 411 A 411 707 434 88 88 2229.6285265201 43 43 43 1.00e+00 60 F 0.000000 1.591413 0.000000 1.532777 2.601045 0.000000 2.189234 2.795982 1.098451 0.000000 2.151167 3.533393 1.099942 1.776557 0.000000 2.194115 2.961217 1.099722 1.788362 1.780742 0.000000 1.527706 2.604393 2.502836 3.472833 2.747632 2.739871 0.000000 2.158156 3.549390 2.664734 3.702028 2.451069 2.945729 1.099870 0.000000 2.181688 2.885738 3.466059 4.332331 3.703039 3.792438 1.097275 1.776672 0.000000 2.180068 2.857012 2.821547 3.812523 3.221389 2.613136 1.100771 1.780264 1.789992 0.000000 2.614309 1.525391 2.916208 2.962914 4.003306 2.770686 3.460512 4.365994 3.969303 3.247673 0.000000 2.865655 2.170980 3.090956 3.435188 4.096820 2.607426 3.244670 4.124571 3.820729 2.695257 1.100592 0.000000 3.559788 2.161774 3.983668 3.905004 5.073728 3.853717 4.365216 5.343890 4.696007 4.125570 1.100084 1.778573 0.000000 2.896251 2.185871 2.643154 2.370033 3.725644 2.470222 3.969169 4.696350 4.656210 3.820776 1.097810 1.784601 1.780751 0.000000 2.601602 1.528420 3.930325 4.287366 4.737114 4.205229 2.913918 3.979157 2.640322 3.095191 2.504709 2.825118 2.668001 3.469754 0.000000 2.782164 2.181818 4.277373 4.676263 4.896955 4.746195 2.951775 3.889005 2.358395 3.432020 3.470709 3.811223 3.705181 4.331271 1.098032 0.000000 3.536147 2.154250 4.741098 4.912401 5.631982 4.982944 4.001733 5.069914 3.721864 4.102371 2.754641 3.230832 2.461010 3.712869 1.099878 1.778345 0.000000 2.960972 2.179468 4.199116 4.749043 4.973218 4.234549 2.765966 3.849253 2.470323 2.608176 2.734013 2.609412 2.938804 3.787033 1.099430 1.792174 1.780682 0.000000 1.403157 2.342090 2.392786 2.698944 2.604691 3.356160 2.387943 2.706807 2.607259 3.344833 3.672800 4.148967 4.454935 3.876467 3.098505 2.821528 3.932535 3.742768 0.000000 2.358342 1.423172 3.128614 2.864260 3.961181 3.772826 3.684536 4.466118 3.877328 4.164018 2.398962 3.355153 2.714227 2.631621 2.380607 2.679587 2.586869 3.345636 2.348806 0.000000 2.924059 2.929517 3.612871 3.305338 3.989993 4.594034 4.184244 4.623165 4.264508 5.018204 4.142935 4.989048 4.591051 4.193229 3.661926 3.388364 4.029044 4.642075 1.920997 1.882383 0.000000 4.449791 5.046982 4.936202 4.746621 4.771420 6.031998 5.344837 5.341180 5.330196 6.380040 6.336519 7.046572 6.911097 6.312354 5.632775 5.044027 6.144679 6.498700 3.083928 4.233428 2.376716 0.000000 4.584532 4.099331 5.053521 4.418808 5.557996 5.926295 5.950814 6.482317 6.028200 6.654378 4.939289 5.973770 5.041270 4.836117 4.767633 4.651672 4.703964 5.841962 3.815713 2.690601 1.929533 3.374612 0.000000 3.547809 3.778612 3.367532 2.581572 3.629571 4.315951 4.994662 5.233128 5.448990 5.697618 4.471727 5.334024 5.032538 4.024446 4.998342 5.019055 5.361749 5.869528 2.920317 2.787880 1.946814 3.008215 2.384740 0.000000 4.201940 3.888162 5.421333 5.405064 5.800864 6.290087 4.911707 5.482126 4.432263 5.755792 5.288217 6.021323 5.453808 5.751967 3.628926 2.849971 3.767726 4.595145 3.219643 3.162132 2.362481 3.245734 3.073449 4.267580 0.000000 5.431242 4.843496 5.639510 4.817353 6.193384 6.417084 6.886072 7.423196 7.079702 7.490676 5.360561 6.442322 5.351411 5.062067 5.647951 5.705144 5.463494 6.693721 4.840482 3.441158 3.055168 4.378492 1.280056 2.774243 4.313946 0.000000 4.759898 4.878667 4.369070 3.423973 4.592194 5.212265 6.223939 6.430870 6.719393 6.870277 5.347934 6.252583 5.801469 4.731401 6.126119 6.203746 6.367353 7.015217 4.198775 3.802277 3.056856 3.751373 2.736677 1.280240 5.229035 2.559511 0.000000 6.802116 6.303915 6.974683 6.123974 7.414892 7.798180 8.236928 8.702742 8.386722 8.905603 6.855816 7.937511 6.819319 6.527743 7.037610 6.989022 6.818975 8.106287 6.060175 4.889236 4.197237 4.891947 2.378698 3.819534 5.161235 1.495906 3.261720 0.000000 7.381297 6.924485 7.344326 6.396532 7.764727 8.110851 8.865736 9.291149 9.122923 9.486023 7.305499 8.378489 7.281337 6.830278 7.799388 7.844065 7.592578 8.836185 6.732379 5.549620 4.963313 5.611831 3.250935 4.183261 6.180401 2.155360 3.320611 1.099964 0.000000 7.438483 6.760162 7.753528 6.945171 8.269779 8.542848 8.831417 9.383943 8.886204 9.471300 7.294418 8.390096 7.105393 7.070220 7.308588 7.251192 6.939657 8.387145 6.720403 5.348725 4.819838 5.617496 2.908180 4.750727 5.354872 2.131943 4.310560 1.105729 1.772130 0.000000 6.904186 6.606132 7.124280 6.342530 7.423986 8.043476 8.276504 8.642957 8.374117 9.050076 7.348015 8.398074 7.423042 7.060453 7.301538 7.099750 7.193985 8.380528 5.974802 5.203949 4.120073 4.270049 2.545257 3.842045 4.962980 2.153140 3.349370 1.096954 1.800470 1.780134 0.000000 5.543033 4.662583 5.643510 4.775371 6.391175 6.203845 7.007322 7.667185 7.288501 7.408649 4.762554 5.853088 4.552349 4.390545 5.511950 5.842751 5.169119 6.470299 5.321977 3.418747 3.817137 5.594266 2.389434 3.433088 5.101871 1.496401 3.229500 2.583911 2.838793 2.892461 3.509848 0.000000 6.263067 5.475770 6.125146 5.152286 6.834414 6.616868 7.759153 8.360331 8.143836 8.113425 5.381486 6.432825 5.193948 4.825321 6.450897 6.844053 6.134775 7.358545 6.107128 4.313881 4.673135 6.279479 3.270742 3.877965 6.141578 2.155846 3.340275 2.812290 2.622924 3.187918 3.810636 1.099058 0.000000 4.663351 3.711009 4.748428 3.933354 5.590237 5.221782 6.107737 6.810586 6.450589 6.423614 3.680857 4.765502 3.511831 3.303329 4.662002 5.123993 4.383408 5.554379 4.656298 2.612721 3.452657 5.514363 2.572205 3.141273 4.892488 2.150562 3.247596 3.505132 3.807342 3.893111 4.295888 1.097331 1.804782 0.000000 6.159325 5.072321 6.442717 5.660831 7.253363 6.956846 7.545514 8.300267 7.710433 7.905989 5.149897 6.231604 4.718867 4.949587 5.660605 5.992938 5.115569 6.617711 5.956827 3.874982 4.418739 6.246854 2.884350 4.398998 5.232765 2.130471 4.282940 2.923520 3.286404 2.800475 3.901118 1.105986 1.773610 1.777926 0.000000 5.269794 5.273967 4.548818 3.466773 4.880079 5.138336 6.744342 6.979767 7.396538 7.194435 5.316515 6.170744 5.727963 4.466747 6.660689 6.962156 6.844498 7.449635 5.078386 4.372902 4.197269 5.190037 3.802632 2.380289 6.423754 3.278591 1.497892 3.994899 3.717021 4.970485 4.374863 3.314264 3.018124 3.229263 4.412260 0.000000 6.284867 6.140520 5.620915 4.531262 5.979746 6.171444 7.780733 8.056052 8.394281 8.217026 6.113048 7.013414 6.379492 5.261204 7.464437 7.776094 7.525098 8.294518 6.055787 5.136170 4.961567 5.887414 4.166561 3.256012 7.043312 3.332580 2.154323 3.715805 3.159274 4.634484 4.212780 3.275815 2.665309 3.489619 4.293963 1.100135 0.000000 5.529447 5.794082 4.556277 3.526743 4.693076 5.083247 6.909327 6.990792 7.663275 7.337976 5.794251 6.517173 6.344629 4.874060 7.252884 7.551387 7.560795 7.954880 5.398515 5.075357 4.825792 5.536976 4.731181 2.901994 7.143198 4.326571 2.139581 4.965405 4.630337 5.984485 5.216464 4.411287 4.080614 4.241826 5.509117 1.105801 1.771165 0.000000 4.772218 4.585713 4.049042 2.956746 4.591950 4.486989 6.243886 6.597975 6.928624 6.562268 4.401351 5.249192 4.767065 3.495279 5.997496 6.445456 6.136027 6.723129 4.839346 3.819550 4.119856 5.557212 3.839726 2.558299 6.306544 3.373286 2.156638 4.384164 4.220018 5.232591 4.920436 2.996367 2.777713 2.607394 4.050764 1.097575 1.797079 1.782403 0.000000 5.885596 6.148779 5.554865 4.706436 5.563240 6.473365 7.261149 7.338845 7.674394 8.023032 6.773816 7.667984 7.227845 6.206009 7.285725 7.193556 7.541779 8.213791 5.071243 5.020756 3.833154 3.627038 3.362505 2.396337 5.719660 3.179487 1.496810 3.227314 3.192223 4.323057 2.904837 4.215253 4.245660 4.504869 5.163811 2.579910 2.814994 2.910103 3.507554 0.000000 6.105660 6.615598 5.588385 4.801964 5.398141 6.490071 7.388499 7.306932 7.881539 8.157065 7.226025 8.023718 7.805262 6.602446 7.823315 7.719447 8.202150 8.677668 5.318244 5.644235 4.421506 3.873503 4.320215 2.869374 6.393720 4.238634 2.126928 4.325063 4.215003 5.418684 3.944440 5.185391 5.156819 5.354038 6.182578 2.933849 3.280830 2.836765 3.917505 1.105921 0.000000 6.827609 6.939136 6.463932 5.538024 6.540689 7.320447 8.248965 8.376138 8.663985 8.967097 7.443709 8.384579 7.791039 6.820592 8.068993 8.027536 8.213994 9.024997 6.071122 5.738414 4.696221 4.590906 3.829850 3.282843 6.461813 3.299757 2.157550 2.946912 2.581395 4.006422 2.723979 4.240620 4.048004 4.741754 5.126339 2.790790 2.577990 3.182244 3.786160 1.098807 1.773753 0.000000 5.874239 6.148540 5.802986 5.086987 5.780623 6.807678 7.173567 7.254107 7.440914 8.031665 6.988041 7.891297 7.422566 6.576606 7.112645 6.864111 7.371516 8.081693 4.852744 4.974421 3.486062 2.841548 3.054885 2.597315 5.049503 3.172843 2.156168 3.104649 3.376125 4.110527 2.467289 4.470905 4.716892 4.799509 5.291807 3.505077 3.782080 3.916952 4.298726 1.097810 1.772729 1.806971 0.000000 C12H24Cl2MoO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3674721 0.2401529 0.2158608 1 -1760.23464522 0.1315 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.68D-14 1.00D-09 XBig12= 1.36D+03 2.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.68D-14 1.00D-09 XBig12= 9.31D+02 5.81D+00. 129 vectors produced by pass 2 Test12= 5.68D-14 1.00D-09 XBig12= 2.66D+01 5.75D-01. 129 vectors produced by pass 3 Test12= 5.68D-14 1.00D-09 XBig12= 2.55D-01 6.33D-02. 129 vectors produced by pass 4 Test12= 5.68D-14 1.00D-09 XBig12= 1.69D-03 4.48D-03. 129 vectors produced by pass 5 Test12= 5.68D-14 1.00D-09 XBig12= 5.60D-06 1.87D-04. 75 vectors produced by pass 6 Test12= 5.68D-14 1.00D-09 XBig12= 2.48D-08 1.27D-05. 13 vectors produced by pass 7 Test12= 5.68D-14 1.00D-09 XBig12= 9.35D-11 6.57D-07. 3 vectors produced by pass 8 Test12= 5.68D-14 1.00D-09 XBig12= 4.09D-13 4.58D-08. 3 vectors produced by pass 9 Test12= 5.68D-14 1.00D-09 XBig12= 2.28D-15 3.04D-09. 2 vectors produced by pass 10 Test12= 5.68D-14 1.00D-09 XBig12= 1.33D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 870 with 132 vectors. Isotropic polarizability for W= 0.000000 296.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT90373.200S 2023-05-31T23:23:12.000 -197.2119 -11.1600 -6.1057 -0.0009 0.0015 0.0020 2.7419 32.7043 45.9136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -197.2108 32.5103 45.8287 59.4402 75.4952 86.2896 111.8204 121.6508 127.9884 157.1223 159.0468 176.1921 179.1809 181.9733 188.8950 194.2454 201.9012 217.2499 225.8722 231.6780 242.8029 246.3260 249.5310 274.2297 280.1752 293.3624 295.0804 306.9544 307.3102 329.9836 339.9016 350.5451 363.1351 379.9137 449.7014 462.1824 470.7865 484.5838 512.0114 519.4409 527.4744 543.6923 558.3535 570.5221 601.6688 641.0540 721.6882 813.8087 842.9024 886.1454 900.4997 909.7457 912.7748 926.4978 931.7210 951.1655 955.4387 965.5420 990.2173 991.8935 1003.8021 1015.2313 1045.4358 1076.9771 1082.2338 1150.8816 1163.8495 1176.6464 1218.5256 1239.6531 1254.4500 1268.9361 1273.7127 1368.4074 1374.5002 1376.0571 1380.2240 1383.1240 1383.7871 1385.2419 1392.1114 1412.7421 1416.2514 1423.3200 1429.5272 1432.8169 1434.7437 1439.2801 1443.6569 1445.1073 1447.9451 1448.8329 1454.4389 1462.3909 1467.6880 1470.7308 1482.2910 1509.0887 1527.4661 3026.3630 3027.4257 3030.0917 3031.0974 3055.0240 3055.8111 3058.5104 3060.7154 3117.7658 3119.0372 3121.1082 3123.7526 3145.8369 3146.6500 3152.5435 3154.6061 3165.7475 3167.9632 3171.8305 3173.8254 3177.7024 3181.5108 3184.6807 3185.8842 7.4565 3.3906 3.7834 4.0474 6.6785 11.0026 4.1697 6.4487 3.8052 3.3587 2.9553 1.5827 1.3537 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AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 123 C1[X(C12H24Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NProcShared=40 Chk=ts-45-di-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 ts-45-di-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-45-di-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 434 A 411 A 411 707 434 88 88 2229.6285265201 43 43 43 1.00e+00 60 F 0.000000 1.591413 0.000000 1.532777 2.601045 0.000000 2.189234 2.795982 1.098451 0.000000 2.151167 3.533393 1.099942 1.776557 0.000000 2.194115 2.961217 1.099722 1.788362 1.780742 0.000000 1.527706 2.604393 2.502836 3.472833 2.747632 2.739871 0.000000 2.158156 3.549390 2.664734 3.702028 2.451069 2.945729 1.099870 0.000000 2.181688 2.885738 3.466059 4.332331 3.703039 3.792438 1.097275 1.776672 0.000000 2.180068 2.857012 2.821547 3.812523 3.221389 2.613136 1.100771 1.780264 1.789992 0.000000 2.614309 1.525391 2.916208 2.962914 4.003306 2.770686 3.460512 4.365994 3.969303 3.247673 0.000000 2.865655 2.170980 3.090956 3.435188 4.096820 2.607426 3.244670 4.124571 3.820729 2.695257 1.100592 0.000000 3.559788 2.161774 3.983668 3.905004 5.073728 3.853717 4.365216 5.343890 4.696007 4.125570 1.100084 1.778573 0.000000 2.896251 2.185871 2.643154 2.370033 3.725644 2.470222 3.969169 4.696350 4.656210 3.820776 1.097810 1.784601 1.780751 0.000000 2.601602 1.528420 3.930325 4.287366 4.737114 4.205229 2.913918 3.979157 2.640322 3.095191 2.504709 2.825118 2.668001 3.469754 0.000000 2.782164 2.181818 4.277373 4.676263 4.896955 4.746195 2.951775 3.889005 2.358395 3.432020 3.470709 3.811223 3.705181 4.331271 1.098032 0.000000 3.536147 2.154250 4.741098 4.912401 5.631982 4.982944 4.001733 5.069914 3.721864 4.102371 2.754641 3.230832 2.461010 3.712869 1.099878 1.778345 0.000000 2.960972 2.179468 4.199116 4.749043 4.973218 4.234549 2.765966 3.849253 2.470323 2.608176 2.734013 2.609412 2.938804 3.787033 1.099430 1.792174 1.780682 0.000000 1.403157 2.342090 2.392786 2.698944 2.604691 3.356160 2.387943 2.706807 2.607259 3.344833 3.672800 4.148967 4.454935 3.876467 3.098505 2.821528 3.932535 3.742768 0.000000 2.358342 1.423172 3.128614 2.864260 3.961181 3.772826 3.684536 4.466118 3.877328 4.164018 2.398962 3.355153 2.714227 2.631621 2.380607 2.679587 2.586869 3.345636 2.348806 0.000000 2.924059 2.929517 3.612871 3.305338 3.989993 4.594034 4.184244 4.623165 4.264508 5.018204 4.142935 4.989048 4.591051 4.193229 3.661926 3.388364 4.029044 4.642075 1.920997 1.882383 0.000000 4.449791 5.046982 4.936202 4.746621 4.771420 6.031998 5.344837 5.341180 5.330196 6.380040 6.336519 7.046572 6.911097 6.312354 5.632775 5.044027 6.144679 6.498700 3.083928 4.233428 2.376716 0.000000 4.584532 4.099331 5.053521 4.418808 5.557996 5.926295 5.950814 6.482317 6.028200 6.654378 4.939289 5.973770 5.041270 4.836117 4.767633 4.651672 4.703964 5.841962 3.815713 2.690601 1.929533 3.374612 0.000000 3.547809 3.778612 3.367532 2.581572 3.629571 4.315951 4.994662 5.233128 5.448990 5.697618 4.471727 5.334024 5.032538 4.024446 4.998342 5.019055 5.361749 5.869528 2.920317 2.787880 1.946814 3.008215 2.384740 0.000000 4.201940 3.888162 5.421333 5.405064 5.800864 6.290087 4.911707 5.482126 4.432263 5.755792 5.288217 6.021323 5.453808 5.751967 3.628926 2.849971 3.767726 4.595145 3.219643 3.162132 2.362481 3.245734 3.073449 4.267580 0.000000 5.431242 4.843496 5.639510 4.817353 6.193384 6.417084 6.886072 7.423196 7.079702 7.490676 5.360561 6.442322 5.351411 5.062067 5.647951 5.705144 5.463494 6.693721 4.840482 3.441158 3.055168 4.378492 1.280056 2.774243 4.313946 0.000000 4.759898 4.878667 4.369070 3.423973 4.592194 5.212265 6.223939 6.430870 6.719393 6.870277 5.347934 6.252583 5.801469 4.731401 6.126119 6.203746 6.367353 7.015217 4.198775 3.802277 3.056856 3.751373 2.736677 1.280240 5.229035 2.559511 0.000000 6.802116 6.303915 6.974683 6.123974 7.414892 7.798180 8.236928 8.702742 8.386722 8.905603 6.855816 7.937511 6.819319 6.527743 7.037610 6.989022 6.818975 8.106287 6.060175 4.889236 4.197237 4.891947 2.378698 3.819534 5.161235 1.495906 3.261720 0.000000 7.381297 6.924485 7.344326 6.396532 7.764727 8.110851 8.865736 9.291149 9.122923 9.486023 7.305499 8.378489 7.281337 6.830278 7.799388 7.844065 7.592578 8.836185 6.732379 5.549620 4.963313 5.611831 3.250935 4.183261 6.180401 2.155360 3.320611 1.099964 0.000000 7.438483 6.760162 7.753528 6.945171 8.269779 8.542848 8.831417 9.383943 8.886204 9.471300 7.294418 8.390096 7.105393 7.070220 7.308588 7.251192 6.939657 8.387145 6.720403 5.348725 4.819838 5.617496 2.908180 4.750727 5.354872 2.131943 4.310560 1.105729 1.772130 0.000000 6.904186 6.606132 7.124280 6.342530 7.423986 8.043476 8.276504 8.642957 8.374117 9.050076 7.348015 8.398074 7.423042 7.060453 7.301538 7.099750 7.193985 8.380528 5.974802 5.203949 4.120073 4.270049 2.545257 3.842045 4.962980 2.153140 3.349370 1.096954 1.800470 1.780134 0.000000 5.543033 4.662583 5.643510 4.775371 6.391175 6.203845 7.007322 7.667185 7.288501 7.408649 4.762554 5.853088 4.552349 4.390545 5.511950 5.842751 5.169119 6.470299 5.321977 3.418747 3.817137 5.594266 2.389434 3.433088 5.101871 1.496401 3.229500 2.583911 2.838793 2.892461 3.509848 0.000000 6.263067 5.475770 6.125146 5.152286 6.834414 6.616868 7.759153 8.360331 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-0.6603 0.6936 0.7327 -0.6183 -0.2844 -0.0028 -5.0E-4 0.0033 -0.374 -0.064 0.438 -0.134 -0.023 0.156 -0.125 -0.021 0.146 2 C 13 0.1427 0.4931 0.8582 0.9856 -0.1502 -0.0776 0.0906 0.8569 -0.5074 -0.0021 -0.0018 0.0038 -0.278 -0.235 0.514 -0.099 -0.084 0.183 -0.093 -0.078 0.171 3 C 13 0.9988 -0.0078 -0.0477 0.0466 0.4182 0.9072 -0.0128 0.9083 -0.4181 -0.0017 -6.0E-4 0.0023 -0.884 -0.323 1.207 -0.315 -0.115 0.431 -0.295 -0.108 0.403 4 H 1 0.917 0.3967 0.0425 -0.3282 0.6894 0.6457 0.2268 -0.6061 0.7624 -0.001 -4.0E-4 0.0014 -0.541 -0.194 0.735 -0.193 -0.069 0.262 -0.18 -0.065 0.245 5 H 1 0.8371 0.4653 0.2876 -0.3773 0.1105 0.9195 -0.3961 0.8782 -0.2681 -6.0E-4 -3.0E-4 9.0E-4 -0.313 -0.169 0.483 -0.112 -0.06 0.172 -0.105 -0.056 0.161 6 H 1 0.3935 0.9162 -0.0754 -0.2096 0.1693 0.963 0.8951 -0.3632 0.2586 -9.0E-4 -7.0E-4 0.0015 -0.116 -0.09 0.206 -0.041 -0.032 0.074 -0.039 -0.03 0.069 7 C 13 -0.5646 -0.5206 0.6405 -0.1244 0.8208 0.5575 0.8159 -0.2351 0.5282 -5.0E-4 -4.0E-4 9.0E-4 -0.256 -0.229 0.485 -0.091 -0.082 0.173 -0.085 -0.076 0.162 8 H 1 -0.0213 0.6508 0.7589 0.0742 0.758 -0.648 0.997 -0.0425 0.0644 -6.0E-4 -6.0E-4 0.0011 -0.316 -0.297 0.613 -0.113 -0.106 0.219 -0.105 -0.099 0.204 9 H 1 0.4872 0.8717 -0.0524 -0.0925 0.1112 0.9895 0.8684 -0.4772 0.1348 -3.0E-4 -3.0E-4 6.0E-4 -0.175 -0.145 0.319 -0.062 -0.052 0.114 -0.058 -0.048 0.107 10 H 1 0.8505 0.5236 -0.049 0.1865 -0.2131 0.9591 -0.4918 0.8249 0.2788 -6.0E-4 -2.0E-4 8.0E-4 -0.075 -0.03 0.105 -0.027 -0.011 0.038 -0.025 -0.01 0.035 11 C 13 0.8758 0.4734 0.0942 0.0166 -0.2245 0.9743 -0.4824 0.8517 0.2045 -4.0E-4 -2.0E-4 5.0E-4 -0.189 -0.098 0.288 -0.068 -0.035 0.103 -0.063 -0.033 0.096 12 H 1 0.9626 0.2642 0.0599 0.0735 -0.4674 0.881 -0.2607 0.8436 0.4694 -5.0E-4 -3.0E-4 8.0E-4 -0.266 -0.139 0.405 -0.095 -0.05 0.145 -0.089 -0.046 0.135 13 H 1 0.9829 0.1498 -0.1071 0.124 -0.1087 0.9863 -0.1362 0.9827 0.1254 -8.0E-4 -3.0E-4 0.0011 -0.418 -0.142 0.56 -0.149 -0.051 0.2 -0.139 -0.047 0.187 14 H 1 0.5791 0.0088 0.8152 -0.3501 0.9058 0.2388 0.7363 0.4237 -0.5276 -0.0016 -4.0E-4 0.0019 -0.209 -0.051 0.259 -0.074 -0.018 0.093 -0.07 -0.017 0.087 15 C 13 0.4284 0.5756 0.6965 -0.2938 0.8177 -0.495 0.8545 -0.0074 -0.5195 -9.0E-4 -9.0E-4 0.0018 -0.496 -0.47 0.966 -0.177 -0.168 0.345 -0.166 -0.157 0.322 16 H 1 0.6954 0.6726 0.253 -0.451 0.6826 -0.575 -0.5594 0.2857 0.7781 -7.0E-4 -4.0E-4 0.0011 -0.365 -0.217 0.582 -0.13 -0.077 0.208 -0.122 -0.072 0.194 17 H 1 0.4759 0.7484 0.4619 0.1125 -0.5727 0.812 0.8723 -0.3345 -0.3567 -4.0E-4 -3.0E-4 8.0E-4 -0.229 -0.176 0.405 -0.082 -0.063 0.144 -0.076 -0.059 0.135 18 H 1 0.3959 0.3097 0.8645 -0.6593 0.7512 0.0328 0.6392 0.583 -0.5015 -0.0799 -0.0482 0.1281 5.783 3.488 -9.271 2.063 1.244 -3.308 1.929 1.163 -3.092 19 O 17 0.1844 0.6154 0.7663 0.9368 -0.3459 0.0524 0.2973 0.7082 -0.6403 -0.0376 -0.021 0.0586 2.718 1.522 -4.24 0.97 0.543 -1.513 0.907 0.508 -1.414 20 O 17 0.8468 -0.5161 -0.1287 0.4972 0.854 -0.1531 0.1889 0.0657 0.9798 -0.0949 0.0366 0.0583 3.314 -1.278 -2.036 1.182 -0.456 -0.726 1.105 -0.426 -0.679 21 Mo 95 0.8264 -0.5003 -0.2582 0.5002 0.4418 0.7447 0.2585 0.7446 -0.6154 -0.0499 -0.0134 0.0633 -2.613 -0.701 3.314 -0.932 -0.25 1.183 -0.871 -0.234 1.105 22 Cl 35 -0.3247 -0.416 0.8494 -0.5131 0.8319 0.2112 0.7945 0.3673 0.4836 -0.1032 0.04 0.0633 7.469 -2.891 -4.577 2.665 -1.032 -1.633 2.491 -0.964 -1.527 23 O 17 0.2096 0.4199 0.8831 0.9168 -0.3984 -0.0281 0.34 0.8154 -0.4684 -0.142 0.0623 0.0797 10.277 -4.51 -5.767 3.667 -1.609 -2.058 3.428 -1.504 -1.924 24 O 17 0.8811 -0.0175 -0.4725 -0.2599 0.8169 -0.5149 0.395 0.5766 0.7152 -0.091 -0.0556 0.1465 -4.761 -2.908 7.669 -1.699 -1.038 2.736 -1.588 -0.97 2.558 25 Cl 35 -0.0469 -0.3718 0.9271 -0.5934 0.757 0.2735 0.8035 0.5374 0.2561 -0.1627 0.0781 0.0846 -21.836 10.481 11.355 -7.792 3.74 4.052 -7.284 3.496 3.788 26 C 13 0.2177 -0.1167 0.969 -0.4117 0.8892 0.1996 0.8849 0.4424 -0.1455 -0.1389 0.0671 0.0719 -18.641 8.999 9.642 -6.652 3.211 3.441 -6.218 3.002 3.216 27 C 13 0.7448 -0.5273 0.409 -0.5794 -0.207 0.7883 0.331 0.8241 0.4597 -0.0061 0.0025 0.0035 -0.817 0.342 0.475 -0.291 0.122 0.169 -0.272 0.114 0.158 28 C 13 0.9788 -0.0268 0.2029 -0.2035 -0.2316 0.9513 -0.0215 0.9724 0.2322 -0.0031 0.001 0.0021 -1.67 0.545 1.126 -0.596 0.194 0.402 -0.557 0.182 0.376 29 H 1 0.646 -0.457 0.6114 -0.5746 0.236 0.7836 0.5024 0.8576 0.1101 -0.0021 3.0E-4 0.0018 -1.12 0.156 0.964 -0.4 0.056 0.344 -0.374 0.052 0.322 30 H 1 -0.6022 0.7982 -0.0139 -0.1617 -0.1049 0.9812 0.7818 0.5931 0.1923 -0.0031 6.0E-4 0.0025 -1.653 0.337 1.316 -0.59 0.12 0.47 -0.551 0.112 0.439 31 H 1 -0.37 0.5689 0.7344 -0.0523 0.7765 -0.6279 0.9275 0.2707 0.2576 -0.006 0.0021 0.0039 -0.808 0.281 0.528 -0.288 0.1 0.188 -0.27 0.094 0.176 32 C 13 0.0413 0.8469 0.5301 0.0848 -0.5316 0.8427 0.9955 0.0101 -0.0937 -0.0032 9.0E-4 0.0023 -1.688 0.46 1.228 -0.602 0.164 0.438 -0.563 0.154 0.41 33 H 1 0.7437 -0.5121 -0.4296 0.1102 -0.54 0.8344 0.6593 0.6679 0.3452 -0.0038 2.0E-4 0.0036 -2.004 0.089 1.915 -0.715 0.032 0.683 -0.669 0.03 0.639 34 H 1 -0.3187 0.4228 0.8484 -0.2823 0.8121 -0.5107 0.9049 0.4022 0.1394 -0.0023 2.0E-4 0.0021 -1.215 0.114 1.101 -0.433 0.041 0.393 -0.405 0.038 0.367 35 H 1 -0.3387 0.8184 -0.4642 0.2821 0.559 0.7797 0.8976 0.1331 -0.4203 -0.0032 7.0E-4 0.0026 -0.432 0.088 0.344 -0.154 0.031 0.123 -0.144 0.029 0.115 36 C 13 0.3499 0.9169 -0.1921 0.142 0.1507 0.9783 0.926 -0.3696 -0.0775 -0.0028 9.0E-4 0.0019 -1.508 0.497 1.012 -0.538 0.177 0.361 -0.503 0.166 0.337 37 H 1 -0.0965 0.8175 -0.5678 -0.1471 0.5525 0.8205 0.9844 0.1627 0.0669 -0.002 5.0E-4 0.0015 -1.076 0.261 0.814 -0.384 0.093 0.291 -0.359 0.087 0.272 38 H 1 -0.4716 0.8748 -0.111 0.0836 0.1696 0.982 0.8779 0.4538 -0.1531 -0.0028 6.0E-4 0.0022 -1.488 0.295 1.193 -0.531 0.105 0.426 -0.496 0.098 0.398 39 H 1 -0.5699 0.4576 0.6825 -0.2471 0.6967 -0.6735 0.7837 0.5525 0.2839 -0.0095 0.0043 0.0051 -1.272 0.582 0.69 -0.454 0.208 0.246 -0.424 0.194 0.23 40 C 13 -0.2788 0.3677 0.8872 0.6377 -0.6198 0.4573 0.718 0.6933 -0.0617 -0.002 -1.0E-4 0.0021 -1.064 -0.06 1.123 -0.38 -0.021 0.401 -0.355 -0.02 0.375 41 H 1 0.8522 -0.2331 -0.4685 0.4179 -0.2357 0.8774 0.315 0.9435 0.1034 -0.003 7.0E-4 0.0023 -1.603 0.383 1.22 -0.572 0.137 0.435 -0.535 0.128 0.407 42 H 1 4.2475 9.7256 0.9923 10.6589 -116.1073 -153.5078 -144.7263 2.6100 2.3750 -1.1507 22.0065 -15.3940 -6.6125 2.6100 2.3750 -1.1507 45.8907 19.3609 5.8615 12.2017 22.4402 7.7568 20.9449 13.4157 -1.2705 -5.0268 -4024.5108 -2219.8369 -1587.0038 23.2377 24.8020 27.2146 -3.7758 17.9723 1.3667 -1040.6102 -928.6013 -650.1872 -6.3119 1.2025 18.9787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE10 SOFIA 2023-05-31T00:00:00.000 0 ts-45-di-s NBO analysis 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1760.2346452 S2=0.13153 S2-1=0. S2A=0.000542 RMSD=3.432e-09 Dipole=-1.6748642,3.8288455,-0.3472907 Quadrupole=16.3737228,-11.4644225,-4.9093003,-1.935632,1.6860717,0.7965678 PG=C01 [X(C12H24Cl2Mo1O4)] 0 2.5153903092 0.610161986 0.8103534167 0 2.3105028466 0.9922632948 -0.7208598669 0 2.0776541503 1.7283363631 1.7629701654 0 1.0631281548 2.0806754795 1.5323443188 0 2.0707710247 1.3298925747 2.7881855158 0 2.767186294 2.5845363029 1.7337100409 0 3.9451795623 0.1835421138 1.1383510683 0 4.0224345523 -0.0368797723 2.2131342546 0 4.2289390719 -0.7215723101 0.5867535268 0 4.6607176886 0.9864169303 0.9036311655 0 2.5105789681 2.4740147772 -1.0228523256 0 3.5298261831 2.7882241231 -0.7513575739 0 2.3773757776 2.6559760318 -2.0995755376 0 1.7946209875 3.102360526 -0.4771660988 0 3.1576147496 0.1415838336 -1.6668051856 0 3.0498003646 -0.9284368284 -1.4452077942 0 2.8201829614 0.3107426692 -2.6998867337 0 4.2192605295 0.4203025 -1.6038002185 0 1.6605372936 -0.4908264066 0.9712906271 0 0.9466425244 0.6563769707 -0.9499511264 0 0.0036095498 -0.657236694 0.0136219795 0 -0.7712162194 -2.2971431138 1.5495676621 0 -1.5500775778 -0.3373534957 -1.0849353067 0 -1.0259517482 0.6531349726 1.0201090417 0 0.6506804502 -2.4646177882 -1.3633264764 0 -2.4687987779 0.5150902116 -1.3453847977 0 -2.2043069386 1.1432056292 1.1217209056 0 -3.8752681625 0.0148812868 -1.4421800175 0 -4.597579296 0.7925303177 -1.1533022204 0 -4.0934558095 -0.2527121527 -2.4926200982 0 -4.023027197 -0.8827415898 -0.8291958666 0 -2.0904163387 1.7845807486 -2.0414000999 0 -2.8090471963 2.5883990014 -1.8283881207 0 -1.0737776701 2.095798172 -1.769878736 0 -2.1073578781 1.614524397 -3.1341030074 0 -2.337911442 2.6348121974 1.1523748985 0 -3.3162296608 2.9531286364 0.7626756116 0 -2.2784993505 2.9911832509 2.1974903222 0 -1.5361751022 3.1215081847 0.5822718438 0 -3.2917195523 0.3055269658 1.7186036639 0 -3.2462674789 0.3982084017 2.8196964381 0 -4.2861052368 0.6526359271 1.405410953 0 -3.158298361 -0.7572926257 1.4781877888 Gaussian 16 31-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 123 C1[X(C12H24Cl2MoO4)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.97199999999987 AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; NProcShared=40 Chk=ts-45-di-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 ts-45-di-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-45-di-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 434 A 411 A 411 707 434 88 88 2229.6285265201 43 43 43 1.00e+00 60 F 0.000000 1.591413 0.000000 1.532777 2.601045 0.000000 2.189234 2.795982 1.098451 0.000000 2.151167 3.533393 1.099942 1.776557 0.000000 2.194115 2.961217 1.099722 1.788362 1.780742 0.000000 1.527706 2.604393 2.502836 3.472833 2.747632 2.739871 0.000000 2.158156 3.549390 2.664734 3.702028 2.451069 2.945729 1.099870 0.000000 2.181688 2.885738 3.466059 4.332331 3.703039 3.792438 1.097275 1.776672 0.000000 2.180068 2.857012 2.821547 3.812523 3.221389 2.613136 1.100771 1.780264 1.789992 0.000000 2.614309 1.525391 2.916208 2.962914 4.003306 2.770686 3.460512 4.365994 3.969303 3.247673 0.000000 2.865655 2.170980 3.090956 3.435188 4.096820 2.607426 3.244670 4.124571 3.820729 2.695257 1.100592 0.000000 3.559788 2.161774 3.983668 3.905004 5.073728 3.853717 4.365216 5.343890 4.696007 4.125570 1.100084 1.778573 0.000000 2.896251 2.185871 2.643154 2.370033 3.725644 2.470222 3.969169 4.696350 4.656210 3.820776 1.097810 1.784601 1.780751 0.000000 2.601602 1.528420 3.930325 4.287366 4.737114 4.205229 2.913918 3.979157 2.640322 3.095191 2.504709 2.825118 2.668001 3.469754 0.000000 2.782164 2.181818 4.277373 4.676263 4.896955 4.746195 2.951775 3.889005 2.358395 3.432020 3.470709 3.811223 3.705181 4.331271 1.098032 0.000000 3.536147 2.154250 4.741098 4.912401 5.631982 4.982944 4.001733 5.069914 3.721864 4.102371 2.754641 3.230832 2.461010 3.712869 1.099878 1.778345 0.000000 2.960972 2.179468 4.199116 4.749043 4.973218 4.234549 2.765966 3.849253 2.470323 2.608176 2.734013 2.609412 2.938804 3.787033 1.099430 1.792174 1.780682 0.000000 1.403157 2.342090 2.392786 2.698944 2.604691 3.356160 2.387943 2.706807 2.607259 3.344833 3.672800 4.148967 4.454935 3.876467 3.098505 2.821528 3.932535 3.742768 0.000000 2.358342 1.423172 3.128614 2.864260 3.961181 3.772826 3.684536 4.466118 3.877328 4.164018 2.398962 3.355153 2.714227 2.631621 2.380607 2.679587 2.586869 3.345636 2.348806 0.000000 2.924059 2.929517 3.612871 3.305338 3.989993 4.594034 4.184244 4.623165 4.264508 5.018204 4.142935 4.989048 4.591051 4.193229 3.661926 3.388364 4.029044 4.642075 1.920997 1.882383 0.000000 4.449791 5.046982 4.936202 4.746621 4.771420 6.031998 5.344837 5.341180 5.330196 6.380040 6.336519 7.046572 6.911097 6.312354 5.632775 5.044027 6.144679 6.498700 3.083928 4.233428 2.376716 0.000000 4.584532 4.099331 5.053521 4.418808 5.557996 5.926295 5.950814 6.482317 6.028200 6.654378 4.939289 5.973770 5.041270 4.836117 4.767633 4.651672 4.703964 5.841962 3.815713 2.690601 1.929533 3.374612 0.000000 3.547809 3.778612 3.367532 2.581572 3.629571 4.315951 4.994662 5.233128 5.448990 5.697618 4.471727 5.334024 5.032538 4.024446 4.998342 5.019055 5.361749 5.869528 2.920317 2.787880 1.946814 3.008215 2.384740 0.000000 4.201940 3.888162 5.421333 5.405064 5.800864 6.290087 4.911707 5.482126 4.432263 5.755792 5.288217 6.021323 5.453808 5.751967 3.628926 2.849971 3.767726 4.595145 3.219643 3.162132 2.362481 3.245734 3.073449 4.267580 0.000000 5.431242 4.843496 5.639510 4.817353 6.193384 6.417084 6.886072 7.423196 7.079702 7.490676 5.360561 6.442322 5.351411 5.062067 5.647951 5.705144 5.463494 6.693721 4.840482 3.441158 3.055168 4.378492 1.280056 2.774243 4.313946 0.000000 4.759898 4.878667 4.369070 3.423973 4.592194 5.212265 6.223939 6.430870 6.719393 6.870277 5.347934 6.252583 5.801469 4.731401 6.126119 6.203746 6.367353 7.015217 4.198775 3.802277 3.056856 3.751373 2.736677 1.280240 5.229035 2.559511 0.000000 6.802116 6.303915 6.974683 6.123974 7.414892 7.798180 8.236928 8.702742 8.386722 8.905603 6.855816 7.937511 6.819319 6.527743 7.037610 6.989022 6.818975 8.106287 6.060175 4.889236 4.197237 4.891947 2.378698 3.819534 5.161235 1.495906 3.261720 0.000000 7.381297 6.924485 7.344326 6.396532 7.764727 8.110851 8.865736 9.291149 9.122923 9.486023 7.305499 8.378489 7.281337 6.830278 7.799388 7.844065 7.592578 8.836185 6.732379 5.549620 4.963313 5.611831 3.250935 4.183261 6.180401 2.155360 3.320611 1.099964 0.000000 7.438483 6.760162 7.753528 6.945171 8.269779 8.542848 8.831417 9.383943 8.886204 9.471300 7.294418 8.390096 7.105393 7.070220 7.308588 7.251192 6.939657 8.387145 6.720403 5.348725 4.819838 5.617496 2.908180 4.750727 5.354872 2.131943 4.310560 1.105729 1.772130 0.000000 6.904186 6.606132 7.124280 6.342530 7.423986 8.043476 8.276504 8.642957 8.374117 9.050076 7.348015 8.398074 7.423042 7.060453 7.301538 7.099750 7.193985 8.380528 5.974802 5.203949 4.120073 4.270049 2.545257 3.842045 4.962980 2.153140 3.349370 1.096954 1.800470 1.780134 0.000000 5.543033 4.662583 5.643510 4.775371 6.391175 6.203845 7.007322 7.667185 7.288501 7.408649 4.762554 5.853088 4.552349 4.390545 5.511950 5.842751 5.169119 6.470299 5.321977 3.418747 3.817137 5.594266 2.389434 3.433088 5.101871 1.496401 3.229500 2.583911 2.838793 2.892461 3.509848 0.000000 6.263067 5.475770 6.125146 5.152286 6.834414 6.616868 7.759153 8.360331 8.143836 8.113425 5.381486 6.432825 5.193948 4.825321 6.450897 6.844053 6.134775 7.358545 6.107128 4.313881 4.673135 6.279479 3.270742 3.877965 6.141578 2.155846 3.340275 2.812290 2.622924 3.187918 3.810636 1.099058 0.000000 4.663351 3.711009 4.748428 3.933354 5.590237 5.221782 6.107737 6.810586 6.450589 6.423614 3.680857 4.765502 3.511831 3.303329 4.662002 5.123993 4.383408 5.554379 4.656298 2.612721 3.452657 5.514363 2.572205 3.141273 4.892488 2.150562 3.247596 3.505132 3.807342 3.893111 4.295888 1.097331 1.804782 0.000000 6.159325 5.072321 6.442717 5.660831 7.253363 6.956846 7.545514 8.300267 7.710433 7.905989 5.149897 6.231604 4.718867 4.949587 5.660605 5.992938 5.115569 6.617711 5.956827 3.874982 4.418739 6.246854 2.884350 4.398998 5.232765 2.130471 4.282940 2.923520 3.286404 2.800475 3.901118 1.105986 1.773610 1.777926 0.000000 5.269794 5.273967 4.548818 3.466773 4.880079 5.138336 6.744342 6.979767 7.396538 7.194435 5.316515 6.170744 5.727963 4.466747 6.660689 6.962156 6.844498 7.449635 5.078386 4.372902 4.197269 5.190037 3.802632 2.380289 6.423754 3.278591 1.497892 3.994899 3.717021 4.970485 4.374863 3.314264 3.018124 3.229263 4.412260 0.000000 6.284867 6.140520 5.620915 4.531262 5.979746 6.171444 7.780733 8.056052 8.394281 8.217026 6.113048 7.013414 6.379492 5.261204 7.464437 7.776094 7.525098 8.294518 6.055787 5.136170 4.961567 5.887414 4.166561 3.256012 7.043312 3.332580 2.154323 3.715805 3.159274 4.634484 4.212780 3.275815 2.665309 3.489619 4.293963 1.100135 0.000000 5.529447 5.794082 4.556277 3.526743 4.693076 5.083247 6.909327 6.990792 7.663275 7.337976 5.794251 6.517173 6.344629 4.874060 7.252884 7.551387 7.560795 7.954880 5.398515 5.075357 4.825792 5.536976 4.731181 2.901994 7.143198 4.326571 2.139581 4.965405 4.630337 5.984485 5.216464 4.411287 4.080614 4.241826 5.509117 1.105801 1.771165 0.000000 4.772218 4.585713 4.049042 2.956746 4.591950 4.486989 6.243886 6.597975 6.928624 6.562268 4.401351 5.249192 4.767065 3.495279 5.997496 6.445456 6.136027 6.723129 4.839346 3.819550 4.119856 5.557212 3.839726 2.558299 6.306544 3.373286 2.156638 4.384164 4.220018 5.232591 4.920436 2.996367 2.777713 2.607394 4.050764 1.097575 1.797079 1.782403 0.000000 5.885596 6.148779 5.554865 4.706436 5.563240 6.473365 7.261149 7.338845 7.674394 8.023032 6.773816 7.667984 7.227845 6.206009 7.285725 7.193556 7.541779 8.213791 5.071243 5.020756 3.833154 3.627038 3.362505 2.396337 5.719660 3.179487 1.496810 3.227314 3.192223 4.323057 2.904837 4.215253 4.245660 4.504869 5.163811 2.579910 2.814994 2.910103 3.507554 0.000000 6.105660 6.615598 5.588385 4.801964 5.398141 6.490071 7.388499 7.306932 7.881539 8.157065 7.226025 8.023718 7.805262 6.602446 7.823315 7.719447 8.202150 8.677668 5.318244 5.644235 4.421506 3.873503 4.320215 2.869374 6.393720 4.238634 2.126928 4.325063 4.215003 5.418684 3.944440 5.185391 5.156819 5.354038 6.182578 2.933849 3.280830 2.836765 3.917505 1.105921 0.000000 6.827609 6.939136 6.463932 5.538024 6.540689 7.320447 8.248965 8.376138 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AuxInfo=1/1/N:3,7,11,15,1,2,19,20;28,32,26,23;36,40,27,24;22;25;21/E:(1,2,3,4)(5,6)(7,8);2*(1,2);;;/CRV:7-1,8-1;2*3.3,4-1;;;/rA:43CCCHHHCHHHCHHHCHHHOOMoClOOClC3C3CHHHCHHHCHHHCHHH/rB:s1;s1;s3;s3;s3;s1;s7;s7;s7;s2;s11;s11;s11;s2;s15;s15;s15;s1;s2;s19s20;s21;s21;s21;s21;s23;s24;s26;s28;s28;s28;s26;s32;s32;s32;s27;s36;s36;s36;s27;s40;s40;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3674721 0.2401529 0.2158608 1 -1760.23464522 0.1315 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 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0.78072 0.78551 0.79065 0.79876 0.80765 0.81153 0.83451 0.83964 0.84464 0.85142 0.85480 0.86351 0.88834 0.89867 0.90586 0.91532 0.93510 0.94332 0.96007 0.96071 0.98748 0.99999 1.00819 1.01844 1.03665 1.03804 1.07154 1.07528 1.07798 1.09078 1.11091 1.12855 1.14388 1.15043 1.17214 1.17757 1.18821 1.21704 1.23839 1.24731 1.25515 1.27202 1.29998 1.31363 1.32676 1.33154 1.34705 1.35523 1.36417 1.36921 1.39082 1.39829 1.40663 1.43976 1.44698 1.45875 1.48253 1.49211 1.49845 1.50749 1.50937 1.51510 1.51765 1.52430 1.53574 1.53736 1.54609 1.55067 1.55833 1.56003 1.57234 1.59021 1.59551 1.60708 1.61067 1.64714 1.65875 1.66476 1.67394 1.71158 1.71429 1.71875 1.73640 1.73696 1.74880 1.74980 1.75941 1.76397 1.76752 1.77433 1.78283 1.78723 1.78998 1.79821 1.80071 1.80595 1.81006 1.81373 1.81769 1.83197 1.83559 1.85068 1.85192 1.85765 1.86441 1.86968 1.87860 1.88785 1.89291 1.89822 1.90863 1.91272 1.91497 1.94619 1.94922 1.95377 1.97471 1.97712 1.98772 2.00803 2.02770 2.04146 2.04602 2.07559 2.08714 2.09830 2.10415 2.11041 2.12926 2.13251 2.15285 2.16017 2.16233 2.18274 2.19409 2.20872 2.21123 2.24075 2.25932 2.29408 2.34684 2.35576 2.36213 2.37744 2.38514 2.40006 2.42484 2.42930 2.43773 2.45089 2.46453 2.48143 2.48680 2.49213 2.51817 2.51951 2.52627 2.53004 2.57268 2.57876 2.59726 2.61522 2.63125 2.63919 2.66433 2.66791 2.68734 2.69409 2.70943 2.74091 2.75548 2.75792 2.76517 2.79006 2.79929 2.80988 2.81787 2.82120 2.83926 2.85360 2.88648 2.88838 2.90208 2.90967 2.91507 2.92374 2.92689 2.93261 2.93567 2.95331 2.96192 2.97204 2.98133 2.98435 3.00450 3.01924 3.05754 3.08619 3.11767 3.12840 3.17175 3.18898 3.24884 3.27378 3.47650 3.51571 3.55165 3.57100 39.58793 1-A. 0.283 0.6324 0.7211 -0.5945 -0.4743 0.6493 0.7526 -0.6125 0.2417 -0.0027 -9.0E-4 0.0037 -0.368 -0.126 0.493 -0.131 -0.045 0.176 -0.123 -0.042 0.165 1 C 13 0.6166 0.4264 0.6618 -0.288 -0.6603 0.6936 0.7327 -0.6183 -0.2844 -0.0028 -5.0E-4 0.0033 -0.374 -0.064 0.438 -0.134 -0.023 0.156 -0.125 -0.021 0.146 2 C 13 0.1427 0.4931 0.8582 0.9856 -0.1502 -0.0776 0.0906 0.8569 -0.5074 -0.0021 -0.0018 0.0038 -0.278 -0.235 0.514 -0.099 -0.084 0.183 -0.093 -0.078 0.171 3 C 13 0.9988 -0.0078 -0.0477 0.0466 0.4182 0.9072 -0.0128 0.9083 -0.4181 -0.0017 -6.0E-4 0.0023 -0.884 -0.323 1.207 -0.315 -0.115 0.431 -0.295 -0.108 0.403 4 H 1 0.917 0.3967 0.0425 -0.3282 0.6894 0.6458 0.2268 -0.6061 0.7624 -0.001 -4.0E-4 0.0014 -0.541 -0.194 0.735 -0.193 -0.069 0.262 -0.18 -0.065 0.245 5 H 1 0.8371 0.4653 0.2876 -0.3773 0.1105 0.9195 -0.3961 0.8782 -0.2681 -6.0E-4 -3.0E-4 9.0E-4 -0.313 -0.169 0.483 -0.112 -0.06 0.172 -0.105 -0.056 0.161 6 H 1 0.3935 0.9162 -0.0754 -0.2096 0.1693 0.963 0.8951 -0.3632 0.2586 -9.0E-4 -7.0E-4 0.0015 -0.116 -0.09 0.206 -0.041 -0.032 0.074 -0.039 -0.03 0.069 7 C 13 -0.5646 -0.5206 0.6405 -0.1244 0.8208 0.5575 0.8159 -0.2351 0.5282 -5.0E-4 -4.0E-4 9.0E-4 -0.256 -0.229 0.485 -0.091 -0.082 0.173 -0.085 -0.076 0.162 8 H 1 -0.0213 0.6508 0.7589 0.0742 0.758 -0.648 0.997 -0.0425 0.0644 -6.0E-4 -6.0E-4 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0.4284 0.5756 0.6965 -0.2938 0.8177 -0.495 0.8545 -0.0074 -0.5194 -9.0E-4 -9.0E-4 0.0018 -0.496 -0.47 0.966 -0.177 -0.168 0.345 -0.166 -0.157 0.322 16 H 1 0.6954 0.6726 0.253 -0.451 0.6826 -0.575 -0.5594 0.2857 0.7781 -7.0E-4 -4.0E-4 0.0011 -0.365 -0.217 0.582 -0.13 -0.077 0.208 -0.122 -0.072 0.194 17 H 1 0.4759 0.7484 0.4619 0.1125 -0.5727 0.812 0.8723 -0.3345 -0.3567 -4.0E-4 -3.0E-4 8.0E-4 -0.229 -0.176 0.405 -0.082 -0.063 0.144 -0.076 -0.059 0.135 18 H 1 0.3959 0.3097 0.8645 -0.6593 0.7512 0.0328 0.6392 0.583 -0.5015 -0.0799 -0.0482 0.1281 5.783 3.488 -9.27 2.063 1.244 -3.308 1.929 1.163 -3.092 19 O 17 0.1844 0.6154 0.7663 0.9368 -0.3459 0.0524 0.2973 0.7082 -0.6403 -0.0376 -0.021 0.0586 2.718 1.522 -4.24 0.97 0.543 -1.513 0.907 0.508 -1.414 20 O 17 0.8468 -0.5161 -0.1287 0.4972 0.854 -0.1531 0.1889 0.0657 0.9798 -0.0949 0.0366 0.0583 3.313 -1.278 -2.036 1.182 -0.456 -0.726 1.105 -0.426 -0.679 21 Mo 95 0.8264 -0.5003 -0.2582 0.5002 0.4418 0.7447 0.2585 0.7446 -0.6154 -0.0499 -0.0134 0.0633 -2.613 -0.701 3.314 -0.932 -0.25 1.183 -0.871 -0.234 1.105 22 Cl 35 -0.3247 -0.416 0.8494 -0.5131 0.8319 0.2112 0.7945 0.3673 0.4836 -0.1032 0.04 0.0633 7.469 -2.891 -4.577 2.665 -1.032 -1.633 2.491 -0.964 -1.527 23 O 17 0.2096 0.4199 0.8831 0.9168 -0.3984 -0.0281 0.34 0.8154 -0.4684 -0.142 0.0623 0.0797 10.277 -4.51 -5.767 3.667 -1.609 -2.058 3.428 -1.504 -1.924 24 O 17 0.8811 -0.0175 -0.4725 -0.2599 0.8169 -0.5149 0.395 0.5766 0.7152 -0.091 -0.0556 0.1465 -4.761 -2.908 7.669 -1.699 -1.038 2.736 -1.588 -0.97 2.558 25 Cl 35 -0.0469 -0.3718 0.9271 -0.5934 0.757 0.2735 0.8035 0.5374 0.2561 -0.1627 0.0781 0.0846 -21.836 10.481 11.355 -7.792 3.74 4.052 -7.284 3.496 3.788 26 C 13 0.2177 -0.1167 0.969 -0.4117 0.8892 0.1996 0.8849 0.4424 -0.1455 -0.1389 0.0671 0.0719 -18.641 8.999 9.642 -6.652 3.211 3.441 -6.218 3.002 3.216 27 C 13 0.7448 -0.5273 0.409 -0.5794 -0.207 0.7883 0.331 0.8241 0.4597 -0.0061 0.0025 0.0035 -0.817 0.342 0.475 -0.291 0.122 0.169 -0.272 0.114 0.158 28 C 13 0.9788 -0.0268 0.2029 -0.2035 -0.2316 0.9513 -0.0215 0.9724 0.2322 -0.0031 0.001 0.0021 -1.67 0.545 1.126 -0.596 0.194 0.402 -0.557 0.182 0.376 29 H 1 0.646 -0.457 0.6114 -0.5746 0.236 0.7836 0.5024 0.8576 0.1101 -0.0021 3.0E-4 0.0018 -1.12 0.156 0.964 -0.4 0.056 0.344 -0.374 0.052 0.322 30 H 1 -0.6022 0.7982 -0.0139 -0.1617 -0.1049 0.9812 0.7818 0.5931 0.1923 -0.0031 6.0E-4 0.0025 -1.653 0.337 1.316 -0.59 0.12 0.47 -0.551 0.112 0.439 31 H 1 -0.37 0.5689 0.7344 -0.0523 0.7765 -0.6279 0.9275 0.2707 0.2576 -0.006 0.0021 0.0039 -0.808 0.281 0.528 -0.288 0.1 0.188 -0.27 0.094 0.176 32 C 13 0.0413 0.8469 0.5301 0.0848 -0.5316 0.8427 0.9955 0.0101 -0.0937 -0.0032 9.0E-4 0.0023 -1.688 0.46 1.228 -0.602 0.164 0.438 -0.563 0.154 0.41 33 H 1 0.7437 -0.5121 -0.4296 0.1102 -0.54 0.8344 0.6593 0.6679 0.3452 -0.0038 2.0E-4 0.0036 -2.004 0.089 1.915 -0.715 0.032 0.683 -0.669 0.03 0.639 34 H 1 -0.3187 0.4228 0.8484 -0.2823 0.8121 -0.5107 0.9049 0.4022 0.1394 -0.0023 2.0E-4 0.0021 -1.215 0.114 1.101 -0.433 0.041 0.393 -0.405 0.038 0.367 35 H 1 -0.3387 0.8184 -0.4642 0.2821 0.559 0.7797 0.8976 0.1331 -0.4203 -0.0032 7.0E-4 0.0026 -0.432 0.088 0.344 -0.154 0.031 0.123 -0.144 0.029 0.115 36 C 13 0.3499 0.9169 -0.1921 0.142 0.1507 0.9783 0.926 -0.3696 -0.0775 -0.0028 9.0E-4 0.0019 -1.508 0.497 1.012 -0.538 0.177 0.361 -0.503 0.166 0.337 37 H 1 -0.0965 0.8175 -0.5678 -0.1471 0.5525 0.8205 0.9844 0.1627 0.0669 -0.002 5.0E-4 0.0015 -1.076 0.261 0.814 -0.384 0.093 0.291 -0.359 0.087 0.272 38 H 1 -0.4716 0.8748 -0.111 0.0836 0.1696 0.982 0.8779 0.4538 -0.1531 -0.0028 6.0E-4 0.0022 -1.488 0.295 1.193 -0.531 0.105 0.426 -0.496 0.098 0.398 39 H 1 -0.5699 0.4576 0.6825 -0.2471 0.6967 -0.6735 0.7837 0.5525 0.2839 -0.0095 0.0043 0.0051 -1.272 0.582 0.69 -0.454 0.208 0.246 -0.424 0.194 0.23 40 C 13 -0.2788 0.3677 0.8872 0.6377 -0.6198 0.4573 0.718 0.6933 -0.0617 -0.002 -1.0E-4 0.0021 -1.064 -0.06 1.123 -0.38 -0.021 0.401 -0.355 -0.02 0.375 41 H 1 0.8522 -0.2331 -0.4685 0.4179 -0.2357 0.8774 0.315 0.9435 0.1034 -0.003 7.0E-4 0.0023 -1.603 0.383 1.22 -0.572 0.137 0.435 -0.535 0.128 0.407 42 H 1 4.2475 9.7256 0.9923 10.6589 -116.1074 -153.5079 -144.7263 2.6100 2.3750 -1.1507 22.0065 -15.3940 -6.6124 2.6100 2.3750 -1.1507 45.8905 19.3609 5.8615 12.2017 22.4402 7.7568 20.9448 13.4157 -1.2705 -5.0268 -4024.5113 -2219.8371 -1587.0039 23.2374 24.8020 27.2144 -3.7758 17.9723 1.3666 -1040.6103 -928.6014 -650.1873 -6.3119 1.2026 18.9786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE10 SOFIA 2023-05-31T00:00:00.000 0 ts-45-di-s wfx 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1760.2346452 S2=0.131529 S2-1=0. 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