Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Terbufos CONF275 gas EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 488 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C9H21O2PS3)] C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 267.2638609999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.018,-.3254,.9963;.0323,-.2088,1.3385;-.8988,.6249,-1.8402;-1.3875,.5422,.0252;-2.6585,-.3693,.3825;-1.7736,1.9401,.7009;3.1944,-1.276,-.5728;4.4151,-2.1576,-.3182;1.9698,-2.1367,-.8531;3.4664,-.3314,-1.737;1.5374,.6551,.7433;-3.057,-1.4868,-.4203;-2.6779,2.8483,.0595;-2.1594,-2.6899,-.2374;-2.6394,4.1561,.8128;4.6294,-2.7501,-1.2096;5.3029,-1.5644,-.0937;4.247,-2.8475,.5093;2.161,-2.7665,-1.7257;1.0904,-1.533,-1.0781;1.7333,-2.7842,-.0092;3.6504,-.9071,-2.6473;2.6161,.3197,-1.9444;4.3392,.293,-1.5477;1.6533,1.5745,1.3133;1.4062,.9175,-.3073;-4.0742,-1.7101,-.0996;-3.0901,-1.1882,-1.4706;-2.3811,2.9871,-.9833;-3.6854,2.4238,.0694;-2.0775,-2.9733,.8114;-2.5764,-3.5361,-.7843;-1.1573,-2.5076,-.6241;-3.3297,4.8631,.3531;-2.9347,4.026,1.8534;-1.6428,4.5959,.79; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488679/Gau-2705920.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488679/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Terbufos CONF275 gas 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8431 1.7938 2.0747 1.8346 1.9301 1.6043 1.5999 1.4325 1.4332 1.5272 1.5228 1.5237 1.0916 1.091 1.0904 1.093 1.0902 1.0896 1.0926 1.0908 1.0896 1.088 1.0907 1.5121 1.0897 1.0924 1.5097 1.0931 1.0933 1.0896 1.0904 1.0895 1.0899 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.9344 100.6969 116.9986 101.2762 102.3624 116.1146 115.5836 102.1916 122.5972 121.1301 103.4305 111.793 110.3548 110.3154 110.0321 110.6949 109.5179 111.7678 111.6251 107.668 107.8523 108.2525 109.386 111.9422 111.587 107.182 108.2916 108.2903 109.8702 112.0911 111.4375 106.7005 108.1687 108.3842 111.9616 107.4633 111.5086 108.3813 109.0918 108.3099 112.8169 104.7486 109.5203 110.8168 110.5929 108.0984 108.0337 109.6367 109.3476 111.0487 110.8143 107.9466 111.599 109.2599 111.7087 108.0401 108.4233 107.6652 109.593 111.4829 111.2603 107.9773 107.9798 108.4257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -177.2329 -58.5539 65.107 91.3857 -149.7132 -31.1609 44.386 171.6376 -83.0459 -149.1767 92.4661 -25.2654 -100.9815 26.8451 153.5669 175.6769 47.3464 -79.7182 75.0635 -164.31 -48.5787 -169.9236 -48.7786 69.3871 -178.3237 -59.0965 62.309 61.979 -178.7937 -57.3882 -60.4382 58.7891 -179.8054 -173.579 67.7764 -53.7746 -59.0749 -177.7195 60.7295 62.952 -55.6927 -177.2436 175.4023 -66.1434 55.5276 61.8894 -179.6563 -57.9853 -60.3034 58.1509 179.822 54.2912 173.7075 -67.274 -62.8016 56.6147 175.6332 177.3382 -63.2455 55.773 -179.2557 -59.7732 61.3988 60.4808 179.9634 -58.8647 -59.4866 59.9959 -178.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 503 A 488 A 764 503 1700.3996419777 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 488 RedAO= T EigKep= 8.83D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Berny optimization. local minimum Step number 20 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00355 0.00380 0.00424 0.00478 0.00491 0.00558 0.00645 0.00786 0.01245 0.01377 0.02094 0.02853 0.04840 0.05207 0.05370 0.05454 0.05507 0.05514 0.05660 0.05683 0.05731 0.05746 0.05772 0.05793 0.05822 0.05876 0.05935 0.06131 0.07107 0.09048 0.09081 0.11022 0.11558 0.12043 0.12341 0.13494 0.13978 0.14084 0.14937 0.15339 0.15525 0.15960 0.15981 0.15989 0.15997 0.16000 0.16000 0.16007 0.16013 0.16042 0.16078 0.16107 0.16150 0.16222 0.16916 0.17196 0.17376 0.19328 0.20526 0.21384 0.22160 0.22675 0.22746 0.23601 0.23867 0.25607 0.26378 0.27656 0.29990 0.30229 0.30492 0.31229 0.31450 0.33571 0.34343 0.34443 0.34485 0.34506 0.34575 0.34623 0.34656 0.34707 0.34765 0.34779 0.34798 0.34838 0.34852 0.34864 0.34870 0.34879 0.34887 0.34940 0.35037 0.35321 0.35612 0.39649 0.41280 0.44846 0.46968 0.49726 0.51359 -1.82444080e-09 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 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 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 3.55117 3.42413 3.98987 3.52544 3.69596 3.05820 3.04405 2.74991 2.75133 2.90230 2.89619 2.89782 2.06801 2.06625 2.06514 2.07079 2.06095 2.06282 2.07036 2.06398 2.06334 2.05614 2.05869 2.86843 2.06043 2.06520 2.86047 2.06643 2.06682 2.06367 2.06716 2.06185 2.06654 2.06333 2.06348 1.81218 1.75859 2.04363 1.78828 1.78764 2.01808 2.02377 1.76168 2.16174 2.11237 1.80913 1.94609 1.92388 1.92754 1.92501 1.92912 1.90493 1.94793 1.94429 1.88346 1.88682 1.89445 1.90319 1.94719 1.94373 1.87782 1.89511 1.89497 1.90896 1.95175 1.94183 1.86895 1.89267 1.89738 1.97475 1.86976 1.93982 1.88232 1.88978 1.90570 1.96076 1.80910 1.89490 1.94586 1.94573 1.90172 1.87080 1.89658 1.89043 1.95289 1.94997 1.90131 1.93323 1.90713 1.94290 1.89566 1.89422 1.88960 1.91539 1.93124 1.92975 1.89598 1.89477 1.89594 -3.08433 -1.01063 1.13883 1.57750 -2.63360 -0.55306 0.72684 2.95444 -1.50770 -2.58497 1.63341 -0.42666 -1.67912 0.56463 2.76287 -3.08896 0.94718 -1.24725 1.32357 -2.85661 -0.83651 -3.08015 -0.96663 1.09645 -3.11222 -1.03195 1.08878 1.08453 -3.11839 -0.99766 -1.05298 1.02728 -3.13517 -3.03073 1.18074 -0.93974 -1.02912 -3.10083 1.06187 1.10599 -0.96573 -3.08621 3.07419 -1.14177 0.98367 1.08692 -3.12904 -1.00360 -1.04966 1.01756 -3.14018 0.94871 3.03640 -1.16060 -1.07335 1.01434 3.10053 3.08019 -1.11530 0.97089 -3.13322 -1.04110 1.06028 1.07239 -3.11867 -1.01729 -1.06483 1.02729 3.12868 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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2.90230 2.89619 2.89782 2.06801 2.06624 2.06514 2.07079 2.06095 2.06282 2.07036 2.06398 2.06334 2.05614 2.05868 2.86845 2.06043 2.06521 2.86048 2.06644 2.06683 2.06367 2.06716 2.06185 2.06654 2.06332 2.06348 1.81219 1.75855 2.04366 1.78828 1.78762 2.01808 2.02377 1.76168 2.16173 2.11237 1.80912 1.94609 1.92390 1.92754 1.92501 1.92911 1.90493 1.94793 1.94429 1.88346 1.88682 1.89446 1.90319 1.94719 1.94372 1.87783 1.89511 1.89498 1.90895 1.95175 1.94183 1.86894 1.89267 1.89739 1.97478 1.86975 1.93979 1.88232 1.88979 1.90571 1.96077 1.80912 1.89492 1.94585 1.94572 1.90171 1.87081 1.89658 1.89046 1.95289 1.94996 1.90130 1.93323 1.90713 1.94290 1.89566 1.89422 1.88960 1.91539 1.93123 1.92975 1.89599 1.89477 1.89594 -3.08440 -1.01070 1.13876 1.57744 -2.63365 -0.55313 0.72699 2.95460 -1.50754 -2.58489 1.63349 -0.42660 -1.67906 0.56472 2.76295 -3.08909 0.94704 -1.24738 1.32351 -2.85667 -0.83657 -3.08050 -0.96698 1.09610 -3.11228 -1.03201 1.08872 1.08446 -3.11845 -0.99772 -1.05303 1.02724 -3.13522 -3.03071 1.18076 -0.93972 -1.02910 -3.10082 1.06189 1.10599 -0.96572 -3.08621 3.07410 -1.14187 0.98359 1.08683 -3.12914 -1.00368 -1.04974 1.01747 -3.14026 0.94868 3.03637 -1.16063 -1.07340 1.01429 3.10048 3.08018 -1.11531 0.97088 -3.13328 -1.04115 1.06023 1.07233 -3.11873 -1.01735 -1.06485 1.02728 3.12865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001340 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.117645e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8792 1.812 2.1113 1.8656 1.9558 1.6183 1.6108 1.4552 1.4559 1.5358 1.5326 1.5335 1.0943 1.0934 1.0928 1.0958 1.0906 1.0916 1.0956 1.0922 1.0919 1.0881 1.0894 1.5179 1.0903 1.0929 1.5137 1.0935 1.0937 1.092 1.0939 1.0911 1.0936 1.0919 1.0919 -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 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.8302 100.7597 117.0916 102.461 102.4242 115.6277 115.9538 100.937 123.8588 121.0299 103.6552 111.5027 110.23 110.4398 110.2952 110.5302 109.1443 111.6083 111.3997 107.9141 108.1071 108.5443 109.0446 111.566 111.3674 107.5914 108.5816 108.5739 109.3754 111.8273 111.2586 107.0828 108.4419 108.7118 113.1446 107.1295 111.1436 107.849 108.2765 109.1885 112.3432 103.6541 108.5698 111.4897 111.4823 108.9607 107.1892 108.6659 108.3135 111.8926 111.7252 108.9371 110.7662 109.2703 111.3198 108.6133 108.5309 108.2661 109.7439 110.6518 110.5667 108.6318 108.5623 108.6294 -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 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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -176.7192 -57.9046 65.2501 90.3843 -150.8941 -31.6878 41.6447 169.2767 -86.3848 -148.1079 93.5877 -24.4459 -96.2064 32.351 158.3009 -176.9843 54.2694 -71.4623 75.8352 -163.6719 -47.9283 -176.4798 -55.3838 62.8217 -178.3168 -59.1265 62.3825 62.139 -178.6707 -57.1616 -60.3314 58.8589 -179.632 -173.6481 67.6513 -53.8434 -58.964 -177.6646 60.8407 63.3686 -55.332 -176.8267 176.1382 -65.4184 56.3604 62.2759 -179.2807 -57.5019 -60.1413 58.302 -179.9192 54.357 173.9731 -66.4973 -61.4985 58.1176 177.6472 176.4821 -63.9018 55.6278 -179.5204 -59.6508 60.7497 61.4435 -178.6869 -58.2864 -61.0101 58.8596 -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 1 Grimme-D3 -0.0428071973 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.018,-.3254,.9963;.0323,-.2088,1.3385;-.8988,.6249,-1.8402;-1.3875,.5422,.0252;-2.6585,-.3693,.3825;-1.7736,1.9401,.7009;3.1944,-1.276,-.5728;4.4151,-2.1576,-.3182;1.9698,-2.1367,-.8531;3.4664,-.3314,-1.7371;1.5374,.6551,.7433;-3.0569,-1.4867,-.4203;-2.6779,2.8483,.0595;-2.1594,-2.6899,-.2374;-2.6394,4.1561,.8128;4.6294,-2.7501,-1.2096;5.3029,-1.5644,-.0937;4.247,-2.8475,.5093;2.1611,-2.7665,-1.7257;1.0904,-1.533,-1.0781;1.7333,-2.7842,-.0092;3.6504,-.9071,-2.6473;2.6161,.3197,-1.9444;4.3391,.293,-1.5477;1.6533,1.5745,1.3133;1.4062,.9175,-.3073;-4.0742,-1.7101,-.0996;-3.0901,-1.1882,-1.4706;-2.3811,2.9871,-.9834;-3.6854,2.4238,.0695;-2.0775,-2.9733,.8114;-2.5764,-3.5361,-.7843;-1.1573,-2.5076,-.6242;-3.3297,4.8631,.3531;-2.9347,4.026,1.8534;-1.6428,4.5959,.79; 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4.962681 7.254253 3.895756 8.365339 3.149896 3.788273 2.577814 1.776160 1.771843 0.000000 3.781501 5.474107 4.855494 5.904145 7.015506 7.067871 2.160217 2.767877 2.752720 1.095588 4.329310 7.042657 8.024391 6.558091 9.065716 2.544495 3.131492 3.767381 2.555050 3.062699 3.769274 0.000000 3.058519 4.248243 3.511502 4.488323 5.814522 5.465782 2.188583 3.483669 2.773883 1.092214 2.943034 6.131123 6.401056 5.937245 7.362393 3.757965 3.782956 4.340073 3.139783 2.550939 3.770776 1.759620 0.000000 2.967947 5.277094 5.251762 5.994493 7.334649 6.845208 2.181248 2.756291 3.478740 1.091872 3.686828 7.694042 7.878239 7.309695 8.670698 3.083050 2.561253 3.770994 3.770241 3.762406 4.330370 1.774639 1.774903 0.000000 2.372442 2.430768 4.195401 3.516946 4.906375 3.617180 3.793575 4.973089 4.339208 4.081289 1.088063 5.947692 4.892453 5.957111 5.303168 5.875796 5.070221 5.230883 5.359151 3.979748 4.572176 5.134934 3.661933 4.194318 0.000000 2.427778 2.437609 2.795402 2.869336 4.358432 3.579781 2.872486 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7.325102 7.971297 5.649512 3.885229 1.093716 5.225214 2.170971 9.926510 9.935954 9.580959 8.009975 6.303704 7.491449 8.571901 7.043925 8.596959 5.686251 5.428948 3.968081 3.970533 1.779958 0.000000 5.849766 3.535042 4.771962 3.702317 2.701051 4.894348 5.829154 6.772060 4.570500 6.765018 5.188224 2.161493 5.815777 1.092045 7.006704 7.140814 7.697137 6.458800 5.065609 4.071837 4.020422 7.112795 6.461333 7.695193 5.948616 5.410971 2.528656 3.076392 6.244946 5.465751 0.000000 6.692048 4.721194 4.776075 4.381506 3.399608 5.767981 6.180290 7.104248 4.718361 6.903885 6.084792 2.143976 6.457150 1.093896 7.831629 7.213986 8.120624 6.924655 4.846212 4.184486 4.387896 6.991079 6.585156 7.943860 6.977011 6.023163 2.485916 2.524091 6.639728 6.025168 1.775316 0.000000 4.955539 3.183254 3.563733 3.166694 2.800633 4.702135 4.512279 5.568848 3.137582 5.257657 4.359153 2.167669 5.651394 1.091084 6.989126 5.807872 6.529194 5.480240 3.511487 2.512269 2.904551 5.485663 4.940239 6.262814 5.302028 4.309545 3.078593 2.501707 5.789405 5.510900 1.772114 1.770664 0.000000 8.492777 6.229475 5.512302 4.785318 5.164843 3.347981 9.285808 10.764816 9.050942 9.146799 6.691549 6.358969 2.146055 7.622400 1.093566 11.406014 11.105415 11.054606 9.816957 8.076036 9.314032 9.866632 8.169175 9.527136 6.335079 6.485158 6.471210 6.391345 2.517635 2.512534 7.789276 8.485217 7.776956 0.000000 7.596074 5.176579 5.492565 4.202458 4.500671 2.639493 8.624596 10.020895 8.399295 8.755078 5.867286 5.866260 2.156213 6.928375 1.091865 10.765497 10.364183 10.162559 9.280833 7.517634 8.485715 9.575234 7.896661 9.135945 5.448010 5.942584 5.987473 6.184993 3.076722 2.511819 6.867558 7.884494 7.104954 1.775106 0.000000 7.086474 5.210206 4.955661 4.172415 5.020765 2.647213 8.053431 9.481799 8.054448 7.909422 5.333872 6.364145 2.155207 7.388136 1.091945 10.200707 9.706697 9.797171 8.903995 7.175779 8.346754 8.735711 6.989859 8.160662 4.808563 5.205808 6.729295 6.451220 2.509438 3.074842 7.504612 8.364834 7.326503 1.774398 1.773763 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8069,-1.2718,-.9661;-.0236,-.1691,-1.4052;-.9659,.2264,1.9114;-1.5335,.1143,.0432;-2.3258,1.4054,-.5263;-2.5756,-1.063,-.3076;3.4764,-.0915,.334;4.9435,.1048,-.0757;2.7313,1.2476,.3139;3.3936,-.7322,1.7247;1.0514,-1.4285,-.5458;-2.0729,2.7699,-.0886;-3.8276,-1.1994,.4229;-.7956,3.3382,-.68;-4.5151,-2.444,-.0962;5.4334,.7629,.6486;5.4878,-.8434,-.0904;5.0235,.5668,-1.0628;3.2243,1.9415,1.0041;1.6971,1.1359,.6416;2.734,1.6893,-.6843;3.8498,-.0618,2.4615;2.3594,-.895,2.036;3.9223,-1.6871,1.7528;.7313,-2.4167,-.8697;.8946,-1.3356,.5282;-2.9506,3.3176,-.4329;-2.05,2.7864,1.0039;-3.6035,-1.2726,1.4907;-4.4276,-.3021,.2469;-.8047,3.2593,-1.7692;-.71,4.3941,-.4072;.0838,2.8149,-.3017;-5.4687,-2.5822,.4209;-4.7083,-2.3588,-1.1675;-3.8946,-3.3256,.0773; 0.5855063 0.2239653 0.1992020 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 500 500 500 500 500 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 488 RedAO= T EigKep= 1.08D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 499 499 499 499 MxSgAt= 36 MxSgA2= 36. 1 -4.31767330e-01 3.93599948e-01 3.33049587e-01 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 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006659379 0.002839659 0.010039564 -0.000844890 -0.007325115 0.009117755 0.002974970 0.000899945 -0.014221475 0.002524685 0.000494407 0.003649914 -0.005254405 0.003973109 0.004376160 0.002429045 0.001641527 0.005745858 0.001094109 -0.002302713 -0.003093174 0.003972460 -0.003203813 0.000268714 -0.004956539 -0.002593869 -0.001790672 0.000254116 0.003396542 -0.004516290 0.000562621 0.007352700 -0.002605856 -0.006633122 -0.009241105 -0.005680363 -0.007513229 0.007747036 -0.004554964 0.002711507 -0.003369657 -0.000112132 -0.000160837 0.002773358 0.001523844 0.000059340 -0.000880037 -0.001676218 0.001280106 0.001153958 0.000309009 -0.000571371 -0.001051842 0.001364957 0.000705549 -0.001026315 -0.001590374 0.000024767 0.000536112 0.000096369 -0.000133709 -0.000681086 0.001296092 0.000251166 -0.001518447 -0.001446475 -0.001065494 0.000584500 0.000064112 0.001401010 0.000768118 0.000527752 0.000336155 0.000383742 0.000563597 0.000208777 -0.000743831 0.000375893 -0.000848488 0.000729675 0.001278474 0.000178696 0.001224682 -0.000281589 0.001179287 -0.000467333 -0.000364593 -0.000634079 -0.001903789 0.000794714 -0.000239537 0.000652285 0.002081738 -0.001242908 -0.001689944 -0.001425038 0.001112901 0.001041639 -0.000109943 -0.001785541 0.001535402 -0.001402156 -0.000187744 -0.001429259 0.001660075 0.002151246 -0.000300240 -0.000263282 0.014221475 0.003322754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2042.34339815684 -2042.34339876554 -0.000000608694 -2042.34339876504 0.000000000498 -2042.34339877237 -0.000000007330 -2042.34339877241 -0.000000000045 -2042.34339877242 -0.000000000002 -2042.34339877253 -0.000000000111 -2042.34339877 7 2.037831142915e+03 -8.194163826078e+03 2.432962539181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324104940 LenY= 11323851428 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28426.300S 2024-09-24T01:04:17.000 Mulliken charges: 1 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.003688 0.558611 -0.083820 -0.905780 -0.006174 0.159599 0.631679 -0.510103 -0.803403 -0.599209 -0.608208 -0.153898 -0.224263 -0.451631 -0.497555 0.147842 0.160099 0.163120 0.139123 0.183317 0.167238 0.139206 0.150327 0.157745 0.238109 0.196017 0.157965 0.187968 0.190144 0.174212 0.159857 0.140824 0.189280 0.145308 0.153812 0.148952 -0.00000 -88.86092 -88.84490 -88.81253 -77.19217 -19.16361 -19.16048 -10.24170 -10.23944 -10.23505 -10.22078 -10.17389 -10.17266 -10.16949 -10.16520 -10.16185 -7.94762 -7.93111 -7.90038 -6.67455 -5.91133 -5.90789 -5.90126 -5.89523 -5.89117 -5.88472 -5.86469 -5.85717 -5.85686 -4.83685 -4.83586 -4.83482 -1.08396 -1.04378 -0.84452 -0.81246 -0.78627 -0.76984 -0.74139 -0.70769 -0.69831 -0.69412 -0.66270 -0.64096 -0.62387 -0.56878 -0.53946 -0.52927 -0.50009 -0.48971 -0.48187 -0.47611 -0.45768 -0.44972 -0.44784 -0.44028 -0.43132 -0.41697 -0.40540 -0.40403 -0.40152 -0.39765 -0.38746 -0.38490 -0.37517 -0.36966 -0.35936 -0.35036 -0.34656 -0.34176 -0.33742 -0.32536 -0.31515 -0.30359 -0.26875 -0.25289 -0.24409 -0.23373 -0.02586 -0.00497 0.00064 0.00460 0.00903 0.01634 0.01888 0.02258 0.02333 0.03022 0.03544 0.03648 0.04042 0.04295 0.04701 0.04868 0.05241 0.05736 0.06279 0.06564 0.07072 0.07214 0.07372 0.07992 0.08167 0.08235 0.08705 0.08989 0.09157 0.09828 0.09953 0.10290 0.10638 0.10821 0.11453 0.11765 0.11964 0.12486 0.12918 0.13169 0.13356 0.13876 0.14203 0.14507 0.14647 0.15113 0.15657 0.15836 0.16079 0.16721 0.17126 0.17520 0.17685 0.18094 0.18213 0.19075 0.19203 0.19736 0.20067 0.20616 0.20813 0.21106 0.21309 0.21359 0.21943 0.22287 0.22681 0.23158 0.23298 0.23708 0.23993 0.24213 0.24614 0.24725 0.24932 0.26259 0.26705 0.27055 0.27524 0.27720 0.28117 0.28650 0.29267 0.29660 0.30865 0.31161 0.31370 0.32205 0.32346 0.33344 0.33751 0.33928 0.34618 0.35416 0.36171 0.36798 0.37081 0.37507 0.37963 0.38264 0.38502 0.39115 0.39910 0.40600 0.41094 0.41528 0.41725 0.42277 0.43986 0.44260 0.44667 0.46610 0.47652 0.48486 0.49853 0.50261 0.51509 0.51863 0.52913 0.53014 0.54006 0.54544 0.55327 0.55749 0.56128 0.57792 0.58138 0.58732 0.59371 0.59964 0.61573 0.61911 0.62425 0.63129 0.63544 0.64416 0.64863 0.65863 0.66335 0.66803 0.67655 0.68274 0.68639 0.69362 0.69773 0.70020 0.70631 0.71326 0.71504 0.71617 0.72570 0.73642 0.73930 0.74677 0.75681 0.75754 0.77490 0.78112 0.79051 0.80642 0.81489 0.81840 0.83193 0.84313 0.86249 0.86797 0.87575 0.88161 0.89832 0.90202 0.91368 0.91424 0.92437 0.94088 0.94545 0.95614 0.96637 0.98115 0.98328 0.99941 1.00576 1.01761 1.02068 1.03087 1.04475 1.05805 1.06372 1.06769 1.09358 1.09957 1.12189 1.13961 1.16014 1.17435 1.18863 1.20255 1.21080 1.23005 1.24540 1.26095 1.26682 1.27917 1.32929 1.33118 1.36838 1.37483 1.38108 1.42048 1.44044 1.44997 1.45162 1.45442 1.46368 1.46919 1.47081 1.48899 1.50051 1.52636 1.52766 1.54179 1.54781 1.55633 1.55747 1.56494 1.56911 1.57188 1.57605 1.58068 1.59405 1.60615 1.61376 1.61840 1.62549 1.63525 1.64261 1.64891 1.65088 1.66131 1.67332 1.67580 1.68815 1.69507 1.70079 1.71181 1.72553 1.73190 1.73786 1.74362 1.75741 1.76174 1.77892 1.79703 1.81104 1.82040 1.82219 1.83297 1.84130 1.84730 1.85083 1.86549 1.87898 1.90016 1.90461 1.94531 1.95124 1.97060 1.97957 1.98709 2.00003 2.00752 2.01403 2.01659 2.03248 2.06276 2.07188 2.07925 2.08737 2.09944 2.11280 2.12082 2.12712 2.16535 2.18083 2.18379 2.21453 2.24062 2.25670 2.27892 2.31128 2.31596 2.32251 2.33040 2.42083 2.42245 2.43733 2.45613 2.46186 2.46489 2.48663 2.49353 2.49797 2.50305 2.51058 2.51923 2.52033 2.53330 2.53975 2.54277 2.54887 2.56173 2.57016 2.57107 2.57545 2.57911 2.59001 2.60418 2.61605 2.62535 2.63321 2.65300 2.66003 2.66836 2.69523 2.70136 2.72043 2.73551 2.75057 2.76798 2.77922 2.78611 2.79157 2.84083 2.84930 2.87138 2.87316 2.88740 2.91866 2.93383 2.97117 2.99047 3.00295 3.02973 3.03155 3.06584 3.09677 3.10698 3.15612 3.16851 3.18918 3.21498 3.26798 3.27455 3.32155 3.42637 3.67846 3.70139 3.77239 3.77463 3.78346 3.79682 3.80171 3.80658 3.80931 3.81567 3.82427 3.83095 3.84200 3.87286 3.96273 3.99079 4.21034 4.22150 4.24044 4.24769 5.02920 5.06028 5.10072 5.11407 5.45910 5.49508 7.17826 7.94422 7.97794 7.98774 13.96992 13.97351 14.01812 17.36643 17.37846 17.38296 17.40688 17.46439 17.47139 17.51520 17.51827 17.54463 23.72354 23.79922 23.83103 23.84558 23.94295 23.95991 23.96695 23.97328 23.98607 49.89456 49.89747 163.31094 189.13573 189.16169 189.18302 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.003055 0.574538 -0.047925 -0.953831 -0.045509 0.160329 0.621355 -0.507361 -0.792480 -0.599853 -0.596990 -0.107995 -0.238808 -0.471823 -0.502625 0.148377 0.159547 0.162715 0.140060 0.188336 0.166240 0.140142 0.152589 0.157315 0.235141 0.193761 0.159956 0.187435 0.193280 0.179082 0.161320 0.143337 0.184742 0.146468 0.154332 0.151749 -0.00000 -4.53933678e-01 5.22968422e-01 2.42794345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1538 1.3293 0.6171 1.8652 -111.2821 -116.4235 -133.1762 3.1236 2.8134 -2.1262 9.0118 3.8704 -12.8823 3.1236 2.8134 -2.1262 -56.6730 24.5747 -8.1831 -33.0185 1.1503 21.0329 -2.8376 1.4803 -3.1354 0.9833 -5196.0194 -1681.3280 -963.2347 104.2346 13.6561 -33.2068 -4.7063 27.5149 -6.0500 -1186.1519 -1099.3331 -454.7748 -22.9667 6.6562 10.1421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2042.3433988 6.477E-9 2.831E-6 4.2924781,4.9211278,-9.213606,-2.3583117,-2.5308082,2.9975492 C01 [X(C9H21O2P1S3)] -0.6274206 -0.1911303 -0.32911 0.000003051 -0.000002028 -0.000002798 0.000003912 -0.000000681 0.000003083 -0.000003852 0.000000287 0.000008318 0.000003400 -0.000000180 -0.000012428 -0.000006059 -0.000003846 -0.000000433 -0.000001987 0.000003622 -0.000001929 -0.000000225 0.000004497 0.000003016 0.000000011 0.000001412 -0.000002737 -0.000001976 0.000000063 -0.000000324 0.000001319 -0.000000238 0.000002025 -0.000005551 0.000002789 0.000002175 0.000004367 0.000011222 0.000005381 0.000008251 -0.000007894 0.000003697 -0.000001360 -0.000003791 0.000000210 -0.000002211 0.000001933 0.000000005 -0.000000097 -0.000001257 0.000000327 -0.000000521 0.000000157 -0.000000903 0.000000340 0.000000041 -0.000000682 -0.000000458 -0.000000247 -0.000000232 0.000000065 0.000000282 -0.000001804 0.000001028 -0.000000256 -0.000000020 0.000000002 -0.000000006 -0.000000783 -0.000001549 -0.000001783 -0.000001572 -0.000000530 -0.000000688 -0.000001009 -0.000001493 0.000000135 -0.000001007 0.000002770 -0.000002272 0.000001025 -0.000000636 -0.000001087 -0.000001520 -0.000001177 -0.000002491 -0.000000087 -0.000001604 0.000000983 -0.000000296 -0.000001258 0.000001278 -0.000000681 0.000000492 0.000000233 0.000000134 0.000001155 0.000000091 0.000001484 0.000001267 0.000000120 -0.000000187 0.000000894 -0.000000312 0.000000653 0.000000266 0.000000145 -0.000000143 -0.000000048 -0.000000234 0.000000043 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1103,-.3325,.9886;.0677,-.1273,1.3374;-.7874,.7418,-1.9119;-1.336,.6462,-.037;-2.6493,-.2506,.2632;-1.7569,2.0428,.6464;3.2438,-1.3394,-.5924;4.4458,-2.2603,-.3354;1.9783,-2.1678,-.8394;3.5251,-.4183,-1.7856;1.6336,.6853,.7305;-3.0126,-1.4365,-.4979;-2.7778,2.8925,.0503;-2.1555,-2.637,-.1397;-2.8603,4.1492,.8901;4.6244,-2.8738,-1.2238;5.3555,-1.6881,-.1334;4.2619,-2.9299,.5085;2.1419,-2.8217,-1.7034;1.1209,-1.5324,-1.0647;1.7338,-2.788,.0249;3.6686,-1.0244,-2.6869;2.6898,.2572,-1.9829;4.4259,.1769,-1.6226;1.7741,1.6034,1.2971;1.5048,.9309,-.323;-4.0583,-1.5999,-.2362;-2.9457,-1.2005,-1.5629;-2.4924,3.1104,-.9826;-3.7239,2.3437,.0489;-2.1819,-2.8244,.9358;-2.5382,-3.5212,-.6577;-1.1174,-2.4871,-.4402;-3.6245,4.8166,.4822;-3.1236,3.9065,1.9216;-1.9032,4.6749,.8889; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Terbufos CONF275 gas EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1103,-.3325,.9886;.0677,-.1273,1.3374;-.7874,.7418,-1.9119;-1.336,.6462,-.037;-2.6493,-.2506,.2632;-1.7569,2.0428,.6464;3.2438,-1.3394,-.5924;4.4458,-2.2603,-.3354;1.9783,-2.1678,-.8394;3.5251,-.4183,-1.7856;1.6336,.6853,.7305;-3.0126,-1.4365,-.4979;-2.7778,2.8925,.0503;-2.1555,-2.637,-.1397;-2.8603,4.1492,.8901;4.6244,-2.8738,-1.2238;5.3555,-1.6881,-.1334;4.2619,-2.9299,.5085;2.1419,-2.8217,-1.7034;1.1209,-1.5324,-1.0647;1.7338,-2.788,.0249;3.6686,-1.0244,-2.6869;2.6898,.2572,-1.9829;4.4259,.1769,-1.6226;1.7741,1.6034,1.2971;1.5048,.9309,-.323;-4.0583,-1.5999,-.2362;-2.9457,-1.2005,-1.5629;-2.4924,3.1104,-.9826;-3.7239,2.3437,.0489;-2.1819,-2.8244,.9358;-2.5382,-3.5212,-.6577;-1.1174,-2.4871,-.4402;-3.6245,4.8166,.4822;-3.1236,3.9065,1.9216;-1.9032,4.6749,.8889; Optimization Terbufos CONF275 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8792 1.812 2.1113 1.8656 1.9558 1.6183 1.6108 1.4552 1.4559 1.5358 1.5326 1.5335 1.0943 1.0934 1.0928 1.0958 1.0906 1.0916 1.0956 1.0922 1.0919 1.0881 1.0894 1.5179 1.0903 1.0929 1.5137 1.0935 1.0937 1.092 1.0939 1.0911 1.0936 1.0919 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.8302 100.7597 117.0916 102.461 102.4242 115.6277 115.9538 100.937 123.8588 121.0299 103.6552 111.5027 110.23 110.4398 110.2952 110.5302 109.1443 111.6083 111.3997 107.9141 108.1071 108.5443 109.0446 111.566 111.3674 107.5914 108.5816 108.5739 109.3754 111.8273 111.2586 107.0828 108.4419 108.7118 113.1446 107.1295 111.1436 107.849 108.2765 109.1885 112.3432 103.6541 108.5698 111.4897 111.4823 108.9607 107.1892 108.6659 108.3135 111.8926 111.7252 108.9371 110.7662 109.2703 111.3198 108.6133 108.5309 108.2661 109.7439 110.6518 110.5667 108.6318 108.5623 108.6294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -176.7192 -57.9046 65.2501 90.3843 -150.8941 -31.6878 41.6447 169.2767 -86.3848 -148.1079 93.5877 -24.4459 -96.2064 32.351 158.3009 -176.9843 54.2694 -71.4623 75.8352 -163.6719 -47.9283 -176.4798 -55.3838 62.8217 -178.3168 -59.1265 62.3825 62.139 -178.6707 -57.1616 -60.3314 58.8589 -179.632 -173.6481 67.6513 -53.8434 -58.964 -177.6646 60.8407 63.3686 -55.332 -176.8267 176.1382 -65.4184 56.3604 62.2759 -179.2807 -57.5019 -60.1413 58.302 -179.9192 54.357 173.9731 -66.4973 -61.4985 58.1176 177.6472 176.4821 -63.9018 55.6278 -179.5204 -59.6508 60.7497 61.4435 -178.6869 -58.2864 -61.0101 58.8596 179.2601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00236 0.00264 0.00273 0.00289 0.00360 0.00394 0.00491 0.00550 0.00743 0.01020 0.01216 0.03086 0.03942 0.04364 0.04377 0.04442 0.04477 0.04487 0.04539 0.04559 0.04585 0.04640 0.04647 0.04712 0.04761 0.05873 0.06004 0.06213 0.06445 0.06530 0.07413 0.08584 0.09574 0.09688 0.11363 0.11715 0.11833 0.12018 0.12070 0.12255 0.12379 0.12465 0.12523 0.12712 0.12924 0.12964 0.13299 0.13541 0.13645 0.14289 0.14392 0.14636 0.14846 0.15048 0.15113 0.16372 0.16570 0.16778 0.16858 0.16920 0.17410 0.18159 0.18365 0.19039 0.20573 0.21581 0.23902 0.25677 0.26396 0.27470 0.27624 0.27804 0.29144 0.30659 0.31244 0.31360 0.32721 0.32772 0.32808 0.32934 0.33137 0.33275 0.33294 0.33540 0.33553 0.33567 0.33641 0.33709 0.33749 0.34044 0.34161 0.34220 0.34242 0.34330 0.34392 0.34465 0.34604 0.34822 0.36969 0.41290 0.52002 Angle between quadratic step and forces= 74.88 degrees. 1 2 0.00040068 0.00000010 0.00000007 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 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 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 3.55117 3.42413 3.98987 3.52544 3.69596 3.05820 3.04405 2.74991 2.75133 2.90230 2.89619 2.89782 2.06801 2.06625 2.06514 2.07079 2.06095 2.06282 2.07036 2.06398 2.06334 2.05614 2.05869 2.86843 2.06043 2.06520 2.86047 2.06643 2.06682 2.06367 2.06716 2.06185 2.06654 2.06333 2.06348 1.81218 1.75859 2.04363 1.78828 1.78764 2.01808 2.02377 1.76168 2.16174 2.11237 1.80913 1.94609 1.92388 1.92754 1.92501 1.92912 1.90493 1.94793 1.94429 1.88346 1.88682 1.89445 1.90319 1.94719 1.94373 1.87782 1.89511 1.89497 1.90896 1.95175 1.94183 1.86895 1.89267 1.89738 1.97475 1.86976 1.93982 1.88232 1.88978 1.90570 1.96076 1.80910 1.89490 1.94586 1.94573 1.90172 1.87080 1.89658 1.89043 1.95289 1.94997 1.90131 1.93323 1.90713 1.94290 1.89566 1.89422 1.88960 1.91539 1.93124 1.92975 1.89598 1.89477 1.89594 -3.08433 -1.01063 1.13883 1.57750 -2.63360 -0.55306 0.72684 2.95444 -1.50770 -2.58497 1.63341 -0.42666 -1.67912 0.56463 2.76287 -3.08896 0.94718 -1.24725 1.32357 -2.85661 -0.83651 -3.08015 -0.96663 1.09645 -3.11222 -1.03195 1.08878 1.08453 -3.11839 -0.99766 -1.05298 1.02728 -3.13517 -3.03073 1.18074 -0.93974 -1.02912 -3.10083 1.06187 1.10599 -0.96573 -3.08621 3.07419 -1.14177 0.98367 1.08692 -3.12904 -1.00360 -1.04966 1.01756 -3.14018 0.94871 3.03640 -1.16060 -1.07335 1.01434 3.10053 3.08019 -1.11530 0.97089 -3.13322 -1.04110 1.06028 1.07239 -3.11867 -1.01729 -1.06483 1.02729 3.12868 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 -0.00016 -0.00014 -0.00011 -0.00008 -0.00010 0.00015 0.00017 0.00017 0.00015 0.00011 0.00011 0.00012 0.00016 0.00015 -0.00018 -0.00018 -0.00017 0.00006 0.00007 0.00006 -0.00043 -0.00043 -0.00043 -0.00013 -0.00012 -0.00012 -0.00014 -0.00012 -0.00013 -0.00011 -0.00009 -0.00009 0.00005 0.00007 0.00005 0.00004 0.00006 0.00004 0.00001 0.00003 0.00001 -0.00018 -0.00022 -0.00018 -0.00018 -0.00021 -0.00017 -0.00016 -0.00019 -0.00015 -0.00005 -0.00005 -0.00004 -0.00008 -0.00007 -0.00007 -0.00002 -0.00002 -0.00001 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00009 -0.00004 -0.00003 -0.00004 -0.00002 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 -0.00016 -0.00014 -0.00011 -0.00008 -0.00010 0.00015 0.00017 0.00017 0.00015 0.00011 0.00011 0.00012 0.00016 0.00015 -0.00018 -0.00018 -0.00017 0.00006 0.00007 0.00006 -0.00043 -0.00043 -0.00043 -0.00013 -0.00012 -0.00012 -0.00014 -0.00012 -0.00013 -0.00011 -0.00009 -0.00009 0.00005 0.00007 0.00005 0.00004 0.00006 0.00004 0.00001 0.00003 0.00001 -0.00018 -0.00022 -0.00018 -0.00018 -0.00021 -0.00017 -0.00016 -0.00019 -0.00015 -0.00005 -0.00005 -0.00004 -0.00008 -0.00007 -0.00007 -0.00002 -0.00002 -0.00001 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00009 -0.00004 -0.00003 -0.00004 3.55116 3.42414 3.98990 3.52542 3.69592 3.05822 3.04405 2.74988 2.75129 2.90230 2.89620 2.89781 2.06801 2.06624 2.06514 2.07079 2.06095 2.06282 2.07036 2.06399 2.06334 2.05614 2.05868 2.86845 2.06043 2.06520 2.86048 2.06644 2.06683 2.06367 2.06716 2.06185 2.06654 2.06332 2.06348 1.81218 1.75854 2.04366 1.78830 1.78761 2.01808 2.02376 1.76169 2.16171 2.11237 1.80912 1.94610 1.92391 1.92753 1.92500 1.92910 1.90494 1.94793 1.94430 1.88346 1.88681 1.89445 1.90319 1.94719 1.94372 1.87782 1.89510 1.89499 1.90895 1.95175 1.94184 1.86893 1.89266 1.89740 1.97479 1.86978 1.93976 1.88231 1.88979 1.90570 1.96076 1.80913 1.89493 1.94585 1.94572 1.90170 1.87081 1.89659 1.89047 1.95289 1.94995 1.90129 1.93323 1.90714 1.94290 1.89566 1.89422 1.88960 1.91539 1.93124 1.92975 1.89599 1.89477 1.89594 -3.08448 -1.01078 1.13868 1.57740 -2.63368 -0.55316 0.72698 2.95461 -1.50753 -2.58482 1.63353 -0.42655 -1.67900 0.56479 2.76302 -3.08914 0.94700 -1.24743 1.32363 -2.85655 -0.83645 -3.08058 -0.96706 1.09602 -3.11235 -1.03207 1.08866 1.08439 -3.11852 -0.99779 -1.05309 1.02719 -3.13526 -3.03068 1.18080 -0.93970 -1.02907 -3.10078 1.06191 1.10600 -0.96570 -3.08620 3.07401 -1.14198 0.98350 1.08674 -3.12925 -1.00377 -1.04982 1.01737 -3.14033 0.94866 3.03636 -1.16064 -1.07343 1.01427 3.10046 3.08017 -1.11532 0.97087 -3.13330 -1.04118 1.06020 1.07230 -3.11876 -1.01738 -1.06487 1.02726 3.12864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001818 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.482977e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 488 A 488 764 503 77 77 1681.0693298084 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0425845994 0.000000 3.069361 0.000000 4.975815 3.470477 0.000000 4.666844 2.111349 1.955818 0.000000 5.805673 2.924267 3.030220 1.618332 0.000000 5.426648 2.918228 3.029463 1.610840 2.490584 0.000000 1.879198 3.909101 4.724751 5.022585 6.053650 6.162926 0.000000 2.693117 5.149315 6.235727 6.478150 7.398514 7.612764 1.535832 0.000000 2.826937 3.542914 4.155029 4.421169 5.128901 5.821357 1.532596 2.520246 0.000000 2.806384 4.668115 4.467563 5.274577 6.507595 6.314357 1.533460 2.518744 2.519675 0.000000 1.811970 1.865583 3.584156 3.067393 4.408730 3.653077 2.905606 4.209652 3.274652 3.335649 0.000000 6.396711 3.817127 3.419841 2.713067 1.455192 3.871932 6.257864 7.505516 5.055657 6.740613 5.253290 0.000000 6.778725 4.344341 3.526710 2.670672 3.152949 1.455940 7.388040 8.881517 7.001330 7.352456 4.979443 4.369905 0.000000 5.857692 3.663750 4.053169 3.385460 2.470028 4.762091 5.571494 6.614989 4.218751 6.316732 5.113856 1.517910 5.567676 0.000000 7.466106 5.202085 4.874269 3.931142 4.449220 2.390321 8.341650 9.796024 8.142893 8.294214 5.676143 5.757563 1.513696 6.899952 0.000000 3.693959 5.904727 6.544694 7.023182 7.873916 8.269902 2.158414 1.094343 2.765523 2.748424 5.042931 7.804837 9.469234 6.870090 10.479065 0.000000 2.852611 5.706089 6.841181 7.087604 8.142469 8.069280 2.188870 1.093410 3.483396 2.773546 4.497983 8.379730 9.336284 7.570673 10.130141 1.768965 0.000000 2.881514 5.112002 6.695850 6.665027 7.416433 7.808484 2.185828 1.092824 2.759128 3.480525 4.475127 7.494060 9.147029 6.456721 10.049084 1.770656 1.774784 0.000000 3.792215 4.561618 4.617639 5.186440 5.782185 6.662276 2.155386 2.737680 1.095817 2.774279 4.298965 5.471789 7.741559 4.576788 8.963341 2.528917 3.751911 3.065700 0.000000 3.100553 2.975489 3.087273 3.440791 4.197725 4.898167 2.183356 3.480911 1.090608 2.746107 2.898883 4.173265 6.001966 3.579210 7.207758 3.754833 4.338519 3.780677 1.764265 0.000000 2.975379 3.402605 4.750470 4.606681 5.070211 5.992342 2.181634 2.786271 1.091597 3.478856 3.545622 4.962681 7.254253 3.895756 8.365339 3.149896 3.788273 2.577814 1.776160 1.771843 0.000000 3.781501 5.474107 4.855494 5.904145 7.015506 7.067871 2.160217 2.767877 2.752720 1.095588 4.329310 7.042657 8.024391 6.558091 9.065716 2.544495 3.131492 3.767381 2.555050 3.062699 3.769274 0.000000 3.058519 4.248243 3.511502 4.488323 5.814522 5.465782 2.188583 3.483669 2.773883 1.092214 2.943034 6.131123 6.401056 5.937245 7.362393 3.757965 3.782956 4.340073 3.139783 2.550939 3.770776 1.759620 0.000000 2.967947 5.277094 5.251762 5.994493 7.334649 6.845208 2.181248 2.756291 3.478740 1.091872 3.686828 7.694042 7.878239 7.309695 8.670698 3.083050 2.561253 3.770994 3.770241 3.762406 4.330370 1.774639 1.774903 0.000000 2.372442 2.430768 4.195401 3.516946 4.906375 3.617180 3.793575 4.973089 4.339208 4.081289 1.088063 5.947692 4.892453 5.957111 5.303168 5.875796 5.070221 5.230883 5.359151 3.979748 4.572176 5.134934 3.661933 4.194318 0.000000 2.427778 2.437609 2.795402 2.869336 4.358432 3.579781 2.872486 4.339727 3.176855 2.835651 1.089410 5.103076 4.725281 5.114784 5.557256 5.001863 4.660749 4.816471 4.048848 2.600989 3.742128 3.754062 2.147839 3.284837 1.774793 0.000000 7.382118 4.655010 4.357784 3.534920 2.013825 4.398340 7.315481 8.530336 6.093160 7.829764 6.209184 1.090333 4.680184 2.169207 5.979662 8.831035 9.414752 8.458695 6.487533 5.245527 5.918507 8.126626 7.213671 8.778433 6.828571 6.112342 0.000000 6.628663 4.317920 2.924485 2.886149 2.079622 4.100470 6.266737 7.567385 5.069975 6.521742 5.457618 1.092858 4.402692 2.171033 5.885911 7.760246 8.437472 7.696195 5.341539 4.110487 5.190343 6.711446 5.836142 7.499433 6.190193 5.087951 1.776936 0.000000 6.865115 4.734944 3.062881 2.881641 3.587884 2.081975 7.270377 8.797885 6.918586 7.021894 5.083279 4.602144 1.093510 5.818643 2.172882 9.301506 9.237765 9.183110 7.562196 5.883790 7.325829 7.613125 5.999730 7.541770 5.066685 4.600356 5.019613 4.373372 0.000000 7.399395 4.705582 3.877350 2.931017 2.816224 2.077663 7.907346 9.385556 7.325102 7.971297 5.649512 3.885229 1.093716 5.225214 2.170971 9.926510 9.935954 9.580959 8.009975 6.303704 7.491449 8.571901 7.043925 8.596959 5.686251 5.428948 3.968081 3.970533 1.779958 0.000000 5.849766 3.535042 4.771962 3.702317 2.701051 4.894348 5.829154 6.772060 4.570500 6.765018 5.188224 2.161493 5.815777 1.092045 7.006704 7.140814 7.697137 6.458800 5.065609 4.071837 4.020422 7.112795 6.461333 7.695193 5.948616 5.410971 2.528656 3.076392 6.244946 5.465751 0.000000 6.692048 4.721194 4.776075 4.381506 3.399608 5.767981 6.180290 7.104248 4.718361 6.903885 6.084792 2.143976 6.457150 1.093896 7.831629 7.213986 8.120624 6.924655 4.846212 4.184486 4.387896 6.991079 6.585156 7.943860 6.977011 6.023163 2.485916 2.524091 6.639728 6.025168 1.775316 0.000000 4.955539 3.183254 3.563733 3.166694 2.800633 4.702135 4.512279 5.568848 3.137582 5.257657 4.359153 2.167669 5.651394 1.091084 6.989126 5.807872 6.529194 5.480240 3.511487 2.512269 2.904551 5.485663 4.940239 6.262814 5.302028 4.309545 3.078593 2.501707 5.789405 5.510900 1.772114 1.770664 0.000000 8.492777 6.229475 5.512302 4.785318 5.164843 3.347981 9.285808 10.764816 9.050942 9.146799 6.691549 6.358969 2.146055 7.622400 1.093566 11.406014 11.105415 11.054606 9.816957 8.076036 9.314032 9.866632 8.169175 9.527136 6.335079 6.485158 6.471210 6.391345 2.517635 2.512534 7.789276 8.485217 7.776956 0.000000 7.596074 5.176579 5.492565 4.202458 4.500671 2.639493 8.624596 10.020895 8.399295 8.755078 5.867286 5.866260 2.156213 6.928375 1.091865 10.765497 10.364183 10.162559 9.280833 7.517634 8.485715 9.575234 7.896661 9.135945 5.448010 5.942584 5.987473 6.184993 3.076722 2.511819 6.867558 7.884494 7.104954 1.775106 0.000000 7.086474 5.210206 4.955661 4.172415 5.020765 2.647213 8.053431 9.481799 8.054448 7.909422 5.333872 6.364145 2.155207 7.388136 1.091945 10.200707 9.706697 9.797171 8.903995 7.175779 8.346754 8.735711 6.989859 8.160662 4.808563 5.205808 6.729295 6.451220 2.509438 3.074842 7.504612 8.364834 7.326503 1.774398 1.773763 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8069,-1.2718,-.9661;-.0236,-.1691,-1.4052;-.9659,.2264,1.9114;-1.5335,.1143,.0432;-2.3258,1.4054,-.5263;-2.5756,-1.063,-.3076;3.4764,-.0915,.334;4.9435,.1048,-.0757;2.7313,1.2476,.3139;3.3936,-.7322,1.7247;1.0514,-1.4285,-.5458;-2.0729,2.7699,-.0886;-3.8276,-1.1994,.4229;-.7956,3.3382,-.68;-4.5151,-2.444,-.0962;5.4334,.7629,.6486;5.4878,-.8434,-.0904;5.0235,.5668,-1.0628;3.2243,1.9415,1.0041;1.6971,1.1359,.6416;2.734,1.6893,-.6843;3.8498,-.0618,2.4615;2.3594,-.895,2.036;3.9223,-1.6871,1.7528;.7313,-2.4167,-.8697;.8946,-1.3356,.5282;-2.9506,3.3176,-.4329;-2.05,2.7864,1.0039;-3.6035,-1.2726,1.4907;-4.4276,-.3021,.2469;-.8047,3.2593,-1.7692;-.71,4.3941,-.4072;.0838,2.8149,-.3017;-5.4687,-2.5822,.4209;-4.7083,-2.3588,-1.1675;-3.8946,-3.3256,.0773; 0.5855063 0.2239653 0.1992020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 488 RedAO= T EigKep= 1.08D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 499 499 499 499 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34339877254 -2042.34339877 1 2.037831141046e+03 -8.194163818437e+03 2.432962533410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324104940 LenY= 11323851428 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11128 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7182244862. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 119316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.16D-14 1.00D-09 XBig12= 1.97D+02 3.78D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.16D-14 1.00D-09 XBig12= 5.37D+01 8.66D-01. 108 vectors produced by pass 2 Test12= 3.16D-14 1.00D-09 XBig12= 7.23D-01 1.29D-01. 108 vectors produced by pass 3 Test12= 3.16D-14 1.00D-09 XBig12= 3.28D-03 8.86D-03. 108 vectors produced by pass 4 Test12= 3.16D-14 1.00D-09 XBig12= 1.66D-05 3.70D-04. 90 vectors produced by pass 5 Test12= 3.16D-14 1.00D-09 XBig12= 2.82D-08 1.20D-05. 22 vectors produced by pass 6 Test12= 3.16D-14 1.00D-09 XBig12= 2.93D-11 4.01D-07. 3 vectors produced by pass 7 Test12= 3.16D-14 1.00D-09 XBig12= 2.95D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 655 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.167 -0.461 189.831 -0.713 4.098 183.376 309.914 -6.309 274.457 1.953 11.334 320.016 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14993.200S 2024-09-24T01:35:57.000 -88.86092 -88.84490 -88.81253 -77.19217 -19.16361 -19.16048 -10.24170 -10.23944 -10.23505 -10.22078 -10.17389 -10.17266 -10.16949 -10.16520 -10.16185 -7.94762 -7.93111 -7.90038 -6.67455 -5.91133 -5.90789 -5.90126 -5.89523 -5.89117 -5.88472 -5.86469 -5.85717 -5.85686 -4.83685 -4.83586 -4.83482 -1.08396 -1.04378 -0.84452 -0.81246 -0.78627 -0.76984 -0.74139 -0.70769 -0.69831 -0.69412 -0.66270 -0.64096 -0.62387 -0.56878 -0.53946 -0.52927 -0.50009 -0.48971 -0.48187 -0.47611 -0.45768 -0.44972 -0.44784 -0.44028 -0.43132 -0.41697 -0.40540 -0.40403 -0.40152 -0.39765 -0.38746 -0.38490 -0.37517 -0.36966 -0.35936 -0.35036 -0.34656 -0.34176 -0.33742 -0.32536 -0.31515 -0.30359 -0.26875 -0.25289 -0.24409 -0.23373 -0.02586 -0.00497 0.00064 0.00460 0.00903 0.01634 0.01888 0.02258 0.02333 0.03022 0.03544 0.03648 0.04042 0.04295 0.04701 0.04868 0.05241 0.05736 0.06279 0.06564 0.07072 0.07214 0.07372 0.07992 0.08167 0.08235 0.08705 0.08989 0.09157 0.09828 0.09953 0.10290 0.10638 0.10821 0.11453 0.11765 0.11964 0.12486 0.12918 0.13169 0.13356 0.13876 0.14203 0.14507 0.14647 0.15113 0.15657 0.15836 0.16079 0.16721 0.17126 0.17520 0.17685 0.18094 0.18213 0.19075 0.19203 0.19736 0.20067 0.20616 0.20813 0.21106 0.21309 0.21359 0.21943 0.22287 0.22681 0.23158 0.23298 0.23708 0.23993 0.24213 0.24614 0.24725 0.24932 0.26259 0.26705 0.27055 0.27524 0.27720 0.28117 0.28650 0.29267 0.29660 0.30865 0.31161 0.31370 0.32205 0.32346 0.33344 0.33751 0.33928 0.34618 0.35416 0.36171 0.36798 0.37081 0.37507 0.37963 0.38264 0.38502 0.39115 0.39910 0.40600 0.41094 0.41528 0.41725 0.42277 0.43986 0.44260 0.44667 0.46610 0.47652 0.48486 0.49853 0.50261 0.51509 0.51863 0.52913 0.53014 0.54006 0.54544 0.55327 0.55749 0.56128 0.57792 0.58138 0.58732 0.59371 0.59964 0.61573 0.61911 0.62425 0.63129 0.63544 0.64416 0.64863 0.65863 0.66335 0.66803 0.67655 0.68274 0.68639 0.69362 0.69773 0.70020 0.70631 0.71326 0.71504 0.71617 0.72570 0.73642 0.73930 0.74677 0.75681 0.75754 0.77490 0.78112 0.79051 0.80642 0.81489 0.81840 0.83193 0.84313 0.86249 0.86797 0.87575 0.88161 0.89832 0.90202 0.91368 0.91424 0.92437 0.94088 0.94545 0.95614 0.96637 0.98115 0.98328 0.99941 1.00576 1.01761 1.02068 1.03087 1.04475 1.05805 1.06372 1.06769 1.09358 1.09957 1.12189 1.13961 1.16014 1.17435 1.18863 1.20255 1.21080 1.23005 1.24540 1.26095 1.26682 1.27917 1.32929 1.33118 1.36838 1.37483 1.38108 1.42048 1.44044 1.44997 1.45162 1.45442 1.46368 1.46919 1.47081 1.48899 1.50051 1.52636 1.52766 1.54179 1.54781 1.55633 1.55747 1.56494 1.56911 1.57188 1.57605 1.58068 1.59405 1.60615 1.61376 1.61840 1.62549 1.63525 1.64261 1.64891 1.65088 1.66131 1.67332 1.67580 1.68815 1.69507 1.70079 1.71181 1.72553 1.73190 1.73786 1.74362 1.75741 1.76174 1.77892 1.79703 1.81104 1.82040 1.82219 1.83297 1.84130 1.84730 1.85083 1.86549 1.87898 1.90016 1.90461 1.94531 1.95124 1.97060 1.97957 1.98709 2.00003 2.00752 2.01403 2.01659 2.03248 2.06276 2.07188 2.07925 2.08737 2.09944 2.11280 2.12082 2.12712 2.16535 2.18083 2.18379 2.21453 2.24062 2.25670 2.27892 2.31128 2.31596 2.32251 2.33040 2.42083 2.42245 2.43733 2.45613 2.46186 2.46489 2.48663 2.49353 2.49797 2.50305 2.51058 2.51923 2.52033 2.53330 2.53975 2.54277 2.54887 2.56173 2.57016 2.57107 2.57545 2.57911 2.59001 2.60418 2.61605 2.62535 2.63321 2.65300 2.66003 2.66836 2.69523 2.70136 2.72043 2.73551 2.75057 2.76798 2.77922 2.78611 2.79157 2.84083 2.84930 2.87138 2.87316 2.88740 2.91866 2.93383 2.97117 2.99047 3.00295 3.02973 3.03155 3.06584 3.09677 3.10698 3.15612 3.16851 3.18918 3.21498 3.26798 3.27455 3.32155 3.42637 3.67846 3.70139 3.77239 3.77463 3.78346 3.79682 3.80171 3.80658 3.80931 3.81567 3.82427 3.83095 3.84200 3.87286 3.96273 3.99079 4.21034 4.22150 4.24044 4.24769 5.02920 5.06028 5.10072 5.11407 5.45910 5.49508 7.17826 7.94422 7.97794 7.98774 13.96992 13.97351 14.01812 17.36643 17.37846 17.38296 17.40688 17.46439 17.47139 17.51520 17.51827 17.54463 23.72354 23.79922 23.83103 23.84558 23.94295 23.95991 23.96695 23.97328 23.98607 49.89456 49.89747 163.31094 189.13573 189.16169 189.18302 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.003055 0.574538 -0.047926 -0.953831 -0.045509 0.160329 0.621355 -0.507361 -0.792480 -0.599853 -0.596991 -0.107995 -0.238808 -0.471823 -0.502625 0.148377 0.159547 0.162714 0.140060 0.188335 0.166240 0.140142 0.152589 0.157315 0.235141 0.193761 0.159956 0.187435 0.193280 0.179082 0.161320 0.143337 0.184742 0.146467 0.154332 0.151749 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S P O O C C C C C C C C C 0.003055 0.574538 -0.047926 -0.953831 -0.045509 0.160329 0.621355 -0.036722 -0.297845 -0.149807 -0.168089 0.239396 0.133555 0.017577 -0.050077 0.00000 -4.53933794e-01 5.22968799e-01 2.42792820e-01 2.42167135e+02 -4.60578457e-01 1.89830511e+02 -7.12583733e-01 4.09842221e+00 1.83375799e+02 -3.4978 -0.0013 0.0018 0.0022 2.9859 5.0882 18.6737 27.3714 33.4627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6530 27.3587 33.4615 46.1377 48.9416 62.3091 80.4201 91.6475 127.3535 130.9473 185.8789 187.2791 213.7274 220.0195 232.1676 246.0434 258.8653 261.6389 290.0776 304.6376 310.3504 327.2829 329.8985 343.0025 372.5864 374.7208 403.2761 414.0512 439.6743 464.8774 525.5499 571.2785 618.3778 658.5322 713.2493 754.1769 786.7223 810.8380 818.6123 828.9568 829.9959 926.8640 938.2765 948.3914 956.4449 984.5562 1031.6947 1048.8838 1051.6387 1052.6752 1113.5411 1122.1239 1167.1716 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Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 267.2638609999999 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Terbufos CONF275 gas Redundant internal coordinates found in file. 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1.095817 2.774279 4.298965 5.471789 7.741559 4.576788 8.963341 2.528917 3.751911 3.065700 0.000000 3.100553 2.975489 3.087273 3.440791 4.197725 4.898167 2.183356 3.480911 1.090608 2.746107 2.898883 4.173265 6.001966 3.579210 7.207758 3.754833 4.338519 3.780677 1.764265 0.000000 2.975379 3.402605 4.750470 4.606681 5.070211 5.992342 2.181634 2.786271 1.091597 3.478856 3.545622 4.962681 7.254253 3.895756 8.365339 3.149896 3.788273 2.577814 1.776160 1.771843 0.000000 3.781501 5.474107 4.855494 5.904145 7.015506 7.067871 2.160217 2.767877 2.752720 1.095588 4.329310 7.042657 8.024391 6.558091 9.065716 2.544495 3.131492 3.767381 2.555050 3.062699 3.769274 0.000000 3.058519 4.248243 3.511502 4.488323 5.814522 5.465782 2.188583 3.483669 2.773883 1.092214 2.943034 6.131123 6.401056 5.937245 7.362393 3.757965 3.782956 4.340073 3.139783 2.550939 3.770776 1.759620 0.000000 2.967947 5.277094 5.251762 5.994493 7.334649 6.845208 2.181248 2.756291 3.478740 1.091872 3.686828 7.694042 7.878239 7.309695 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7.499433 6.190193 5.087951 1.776936 0.000000 6.865115 4.734944 3.062881 2.881641 3.587884 2.081975 7.270377 8.797885 6.918586 7.021894 5.083279 4.602144 1.093510 5.818643 2.172882 9.301506 9.237765 9.183110 7.562196 5.883790 7.325829 7.613125 5.999730 7.541770 5.066685 4.600356 5.019613 4.373372 0.000000 7.399395 4.705582 3.877350 2.931017 2.816224 2.077663 7.907346 9.385556 7.325102 7.971297 5.649512 3.885229 1.093716 5.225214 2.170971 9.926510 9.935954 9.580959 8.009975 6.303704 7.491449 8.571901 7.043925 8.596959 5.686251 5.428948 3.968081 3.970533 1.779958 0.000000 5.849766 3.535042 4.771962 3.702317 2.701051 4.894348 5.829154 6.772060 4.570500 6.765018 5.188224 2.161493 5.815777 1.092045 7.006704 7.140814 7.697137 6.458800 5.065609 4.071837 4.020422 7.112795 6.461333 7.695193 5.948616 5.410971 2.528656 3.076392 6.244946 5.465751 0.000000 6.692048 4.721194 4.776075 4.381506 3.399608 5.767981 6.180290 7.104248 4.718361 6.903885 6.084792 2.143976 6.457150 1.093896 7.831629 7.213986 8.120624 6.924655 4.846212 4.184486 4.387896 6.991079 6.585156 7.943860 6.977011 6.023163 2.485916 2.524091 6.639728 6.025168 1.775316 0.000000 4.955539 3.183254 3.563733 3.166694 2.800633 4.702135 4.512279 5.568848 3.137582 5.257657 4.359153 2.167669 5.651394 1.091084 6.989126 5.807872 6.529194 5.480240 3.511487 2.512269 2.904551 5.485663 4.940239 6.262814 5.302028 4.309545 3.078593 2.501707 5.789405 5.510900 1.772114 1.770664 0.000000 8.492777 6.229475 5.512302 4.785318 5.164843 3.347981 9.285808 10.764816 9.050942 9.146799 6.691549 6.358969 2.146055 7.622400 1.093566 11.406014 11.105415 11.054606 9.816957 8.076036 9.314032 9.866632 8.169175 9.527136 6.335079 6.485158 6.471210 6.391345 2.517635 2.512534 7.789276 8.485217 7.776956 0.000000 7.596074 5.176579 5.492565 4.202458 4.500671 2.639493 8.624596 10.020895 8.399295 8.755078 5.867286 5.866260 2.156213 6.928375 1.091865 10.765497 10.364183 10.162559 9.280833 7.517634 8.485715 9.575234 7.896661 9.135945 5.448010 5.942584 5.987473 6.184993 3.076722 2.511819 6.867558 7.884494 7.104954 1.775106 0.000000 7.086474 5.210206 4.955661 4.172415 5.020765 2.647213 8.053431 9.481799 8.054448 7.909422 5.333872 6.364145 2.155207 7.388136 1.091945 10.200707 9.706697 9.797171 8.903995 7.175779 8.346754 8.735711 6.989859 8.160662 4.808563 5.205808 6.729295 6.451220 2.509438 3.074842 7.504612 8.364834 7.326503 1.774398 1.773763 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8069,-1.2718,-.9661;-.0236,-.1691,-1.4052;-.9659,.2264,1.9114;-1.5335,.1143,.0432;-2.3258,1.4054,-.5263;-2.5756,-1.063,-.3076;3.4764,-.0915,.334;4.9435,.1048,-.0757;2.7313,1.2476,.3139;3.3936,-.7322,1.7247;1.0514,-1.4285,-.5458;-2.0729,2.7699,-.0886;-3.8276,-1.1994,.4229;-.7956,3.3382,-.68;-4.5151,-2.444,-.0962;5.4334,.7629,.6486;5.4878,-.8434,-.0904;5.0235,.5668,-1.0628;3.2243,1.9415,1.0041;1.6971,1.1359,.6416;2.734,1.6893,-.6843;3.8498,-.0618,2.4615;2.3594,-.895,2.036;3.9223,-1.6871,1.7528;.7313,-2.4167,-.8697;.8946,-1.3356,.5282;-2.9506,3.3176,-.4329;-2.05,2.7864,1.0039;-3.6035,-1.2726,1.4907;-4.4276,-.3021,.2469;-.8047,3.2593,-1.7692;-.71,4.3941,-.4072;.0838,2.8149,-.3017;-5.4687,-2.5822,.4209;-4.7083,-2.3588,-1.1675;-3.8946,-3.3256,.0773; 0.5855063 0.2239653 0.1992020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 488 RedAO= T EigKep= 1.08D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 499 499 499 499 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34339877267 -2042.34339877 1 2.037831143362e+03 -8.194163817527e+03 2.432962530184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324104940 LenY= 11323851428 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT138.600S 2024-09-24T01:36:16.000 -88.86092 -88.84490 -88.81253 -77.19217 -19.16361 -19.16048 -10.24170 -10.23944 -10.23505 -10.22078 -10.17389 -10.17266 -10.16949 -10.16520 -10.16185 -7.94762 -7.93111 -7.90038 -6.67455 -5.91133 -5.90789 -5.90126 -5.89523 -5.89117 -5.88472 -5.86469 -5.85717 -5.85686 -4.83685 -4.83586 -4.83482 -1.08396 -1.04378 -0.84452 -0.81246 -0.78627 -0.76984 -0.74139 -0.70769 -0.69831 -0.69412 -0.66270 -0.64096 -0.62387 -0.56878 -0.53946 -0.52927 -0.50009 -0.48971 -0.48187 -0.47611 -0.45768 -0.44972 -0.44784 -0.44028 -0.43132 -0.41697 -0.40540 -0.40403 -0.40152 -0.39765 -0.38746 -0.38490 -0.37517 -0.36966 -0.35936 -0.35036 -0.34656 -0.34176 -0.33742 -0.32536 -0.31515 -0.30359 -0.26875 -0.25289 -0.24409 -0.23373 -0.02586 -0.00497 0.00064 0.00460 0.00903 0.01634 0.01888 0.02258 0.02333 0.03022 0.03544 0.03648 0.04042 0.04295 0.04701 0.04868 0.05241 0.05736 0.06279 0.06564 0.07072 0.07214 0.07372 0.07992 0.08167 0.08235 0.08705 0.08989 0.09157 0.09828 0.09953 0.10290 0.10638 0.10821 0.11453 0.11765 0.11964 0.12486 0.12918 0.13169 0.13356 0.13876 0.14203 0.14507 0.14647 0.15113 0.15657 0.15836 0.16079 0.16721 0.17126 0.17520 0.17685 0.18094 0.18213 0.19075 0.19203 0.19736 0.20067 0.20616 0.20813 0.21106 0.21309 0.21359 0.21943 0.22287 0.22681 0.23158 0.23298 0.23708 0.23993 0.24213 0.24614 0.24725 0.24932 0.26259 0.26705 0.27055 0.27524 0.27720 0.28117 0.28650 0.29267 0.29660 0.30865 0.31161 0.31370 0.32205 0.32346 0.33344 0.33751 0.33928 0.34618 0.35416 0.36171 0.36798 0.37081 0.37507 0.37963 0.38264 0.38502 0.39115 0.39910 0.40600 0.41094 0.41528 0.41725 0.42277 0.43986 0.44260 0.44667 0.46610 0.47652 0.48486 0.49853 0.50261 0.51509 0.51863 0.52913 0.53014 0.54006 0.54544 0.55327 0.55749 0.56128 0.57792 0.58138 0.58732 0.59371 0.59964 0.61573 0.61911 0.62425 0.63129 0.63544 0.64416 0.64863 0.65863 0.66335 0.66803 0.67655 0.68274 0.68639 0.69362 0.69773 0.70020 0.70631 0.71326 0.71504 0.71617 0.72570 0.73642 0.73930 0.74677 0.75681 0.75754 0.77490 0.78112 0.79051 0.80642 0.81489 0.81840 0.83193 0.84313 0.86249 0.86797 0.87575 0.88161 0.89832 0.90202 0.91368 0.91424 0.92437 0.94088 0.94545 0.95614 0.96637 0.98115 0.98328 0.99941 1.00576 1.01761 1.02068 1.03087 1.04475 1.05805 1.06372 1.06769 1.09358 1.09957 1.12189 1.13961 1.16014 1.17435 1.18863 1.20255 1.21080 1.23005 1.24540 1.26095 1.26682 1.27917 1.32929 1.33118 1.36838 1.37483 1.38108 1.42048 1.44044 1.44997 1.45162 1.45442 1.46368 1.46919 1.47081 1.48899 1.50051 1.52636 1.52766 1.54179 1.54781 1.55633 1.55747 1.56494 1.56911 1.57188 1.57605 1.58068 1.59405 1.60615 1.61376 1.61840 1.62549 1.63525 1.64261 1.64891 1.65088 1.66131 1.67332 1.67580 1.68815 1.69507 1.70079 1.71181 1.72553 1.73190 1.73786 1.74362 1.75741 1.76174 1.77892 1.79703 1.81104 1.82040 1.82219 1.83297 1.84130 1.84730 1.85083 1.86549 1.87898 1.90016 1.90461 1.94531 1.95124 1.97060 1.97957 1.98709 2.00003 2.00752 2.01403 2.01659 2.03248 2.06276 2.07188 2.07925 2.08737 2.09944 2.11280 2.12082 2.12712 2.16535 2.18083 2.18379 2.21453 2.24062 2.25670 2.27892 2.31128 2.31596 2.32251 2.33040 2.42083 2.42245 2.43733 2.45613 2.46186 2.46489 2.48663 2.49353 2.49797 2.50305 2.51058 2.51923 2.52033 2.53330 2.53975 2.54277 2.54887 2.56173 2.57016 2.57107 2.57545 2.57911 2.59001 2.60418 2.61605 2.62535 2.63321 2.65300 2.66003 2.66836 2.69523 2.70136 2.72043 2.73551 2.75057 2.76798 2.77922 2.78611 2.79157 2.84083 2.84930 2.87138 2.87316 2.88740 2.91866 2.93383 2.97117 2.99047 3.00295 3.02973 3.03155 3.06584 3.09677 3.10698 3.15612 3.16851 3.18918 3.21498 3.26798 3.27455 3.32155 3.42637 3.67846 3.70139 3.77239 3.77463 3.78346 3.79682 3.80171 3.80658 3.80931 3.81567 3.82427 3.83095 3.84200 3.87286 3.96273 3.99079 4.21034 4.22150 4.24044 4.24769 5.02920 5.06028 5.10072 5.11407 5.45910 5.49508 7.17826 7.94422 7.97794 7.98774 13.96992 13.97351 14.01812 17.36643 17.37846 17.38296 17.40688 17.46439 17.47139 17.51520 17.51827 17.54463 23.72354 23.79922 23.83103 23.84558 23.94295 23.95991 23.96695 23.97328 23.98607 49.89456 49.89747 163.31094 189.13573 189.16169 189.18302 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.003055 0.574538 -0.047925 -0.953831 -0.045510 0.160330 0.621355 -0.507361 -0.792480 -0.599853 -0.596990 -0.107995 -0.238808 -0.471823 -0.502625 0.148377 0.159547 0.162715 0.140060 0.188336 0.166240 0.140142 0.152589 0.157315 0.235141 0.193761 0.159956 0.187435 0.193280 0.179082 0.161320 0.143337 0.184742 0.146468 0.154332 0.151749 -0.00000 -1.1538 1.3293 0.6171 1.8652 -111.2821 -116.4235 -133.1762 3.1236 2.8134 -2.1262 9.0118 3.8704 -12.8823 3.1236 2.8134 -2.1262 -56.6730 24.5747 -8.1831 -33.0185 1.1503 21.0329 -2.8376 1.4803 -3.1354 0.9833 -5196.0195 -1681.3279 -963.2347 104.2346 13.6561 -33.2068 -4.7063 27.5149 -6.0500 -1186.1519 -1099.3330 -454.7748 -22.9667 6.6562 10.1421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Terbufos CONF275 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3433988 RMSD=5.304e-09 Dipole=-0.6274201,-0.1911297,-0.3291105 Quadrupole=4.2924724,4.9211305,-9.2136029,-2.3583095,-2.5308074,2.9975508 PG=C01 [X(C9H21O2P1S3)] 0 3.1103048889 -0.3324668775 0.9885960215 0 0.0677364689 -0.127297235 1.3373937882 0 -0.7873982497 0.7417523852 -1.9118688202 0 -1.3360186472 0.6461960699 -0.0370063104 0 -2.6492886622 -0.2505780835 0.2631887719 0 -1.756871981 2.0428294692 0.6464441058 0 3.2438444648 -1.3394401369 -0.5924033271 0 4.445848022 -2.2602513892 -0.3353562009 0 1.9782616794 -2.167765404 -0.8394438958 0 3.5250920482 -0.4182530185 -1.7856393406 0 1.6335504999 0.6852791452 0.7304776041 0 -3.0125536034 -1.4364793072 -0.4979020948 0 -2.7778146117 2.8925473255 0.0502751659 0 -2.1555055053 -2.6369789128 -0.1396837909 0 -2.8602655146 4.1491985049 0.8900995298 0 4.6243774035 -2.8737993621 -1.2237670182 0 5.3554638568 -1.688090465 -0.1334257218 0 4.2619199209 -2.9298500411 0.5084878057 0 2.1419026659 -2.821717568 -1.7033783262 0 1.1209315969 -1.5324084609 -1.0646844798 0 1.7338404742 -2.7879902187 0.0249422537 0 3.6685788646 -1.0244346631 -2.6868988663 0 2.6897889 0.2572289729 -1.9829299396 0 4.4258806608 0.1768895948 -1.6226343844 0 1.7740648521 1.6034414135 1.2971480941 0 1.5047958528 0.9308755514 -0.3230490013 0 -4.0583142353 -1.5999326739 -0.2361904745 0 -2.9457312617 -1.2005201486 -1.5628892562 0 -2.4924345808 3.1104170088 -0.9826118637 0 -3.7238699844 2.3437373893 0.0489013752 0 -2.1818652552 -2.8244363175 0.935828797 0 -2.5381660564 -3.5211987275 -0.6576948107 0 -1.1173897481 -2.4871056047 -0.4402123647 0 -3.6245055064 4.8166275995 0.4822252879 0 -3.1235949797 3.9064513524 1.9215548124 0 -1.9031701455 4.6748520892 0.8889084784 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1103,-.3325,.9886;.0677,-.1273,1.3374;-.7874,.7418,-1.9119;-1.336,.6462,-.037;-2.6493,-.2506,.2632;-1.7569,2.0428,.6464;3.2438,-1.3394,-.5924;4.4458,-2.2603,-.3354;1.9783,-2.1678,-.8394;3.5251,-.4183,-1.7856;1.6336,.6853,.7305;-3.0126,-1.4365,-.4979;-2.7778,2.8925,.0503;-2.1555,-2.637,-.1397;-2.8603,4.1492,.8901;4.6244,-2.8738,-1.2238;5.3555,-1.6881,-.1334;4.2619,-2.9299,.5085;2.1419,-2.8217,-1.7034;1.1209,-1.5324,-1.0647;1.7338,-2.788,.0249;3.6686,-1.0244,-2.6869;2.6898,.2572,-1.9829;4.4259,.1769,-1.6226;1.7741,1.6034,1.2971;1.5048,.9309,-.323;-4.0583,-1.5999,-.2362;-2.9457,-1.2005,-1.5629;-2.4924,3.1104,-.9826;-3.7239,2.3437,.0489;-2.1819,-2.8244,.9358;-2.5382,-3.5212,-.6577;-1.1174,-2.4871,-.4402;-3.6245,4.8166,.4822;-3.1236,3.9065,1.9216;-1.9032,4.6749,.8889; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Terbufos CONF275 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 488 A 488 764 503 77 77 1681.0693298084 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0425845994 0.000000 3.069361 0.000000 4.975815 3.470477 0.000000 4.666844 2.111349 1.955818 0.000000 5.805673 2.924267 3.030220 1.618332 0.000000 5.426648 2.918228 3.029463 1.610840 2.490584 0.000000 1.879198 3.909101 4.724751 5.022585 6.053650 6.162926 0.000000 2.693117 5.149315 6.235727 6.478150 7.398514 7.612764 1.535832 0.000000 2.826937 3.542914 4.155029 4.421169 5.128901 5.821357 1.532596 2.520246 0.000000 2.806384 4.668115 4.467563 5.274577 6.507595 6.314357 1.533460 2.518744 2.519675 0.000000 1.811970 1.865583 3.584156 3.067393 4.408730 3.653077 2.905606 4.209652 3.274652 3.335649 0.000000 6.396711 3.817127 3.419841 2.713067 1.455192 3.871932 6.257864 7.505516 5.055657 6.740613 5.253290 0.000000 6.778725 4.344341 3.526710 2.670672 3.152949 1.455940 7.388040 8.881517 7.001330 7.352456 4.979443 4.369905 0.000000 5.857692 3.663750 4.053169 3.385460 2.470028 4.762091 5.571494 6.614989 4.218751 6.316732 5.113856 1.517910 5.567676 0.000000 7.466106 5.202085 4.874269 3.931142 4.449220 2.390321 8.341650 9.796024 8.142893 8.294214 5.676143 5.757563 1.513696 6.899952 0.000000 3.693959 5.904727 6.544694 7.023182 7.873916 8.269902 2.158414 1.094343 2.765523 2.748424 5.042931 7.804837 9.469234 6.870090 10.479065 0.000000 2.852611 5.706089 6.841181 7.087604 8.142469 8.069280 2.188870 1.093410 3.483396 2.773546 4.497983 8.379730 9.336284 7.570673 10.130141 1.768965 0.000000 2.881514 5.112002 6.695850 6.665027 7.416433 7.808484 2.185828 1.092824 2.759128 3.480525 4.475127 7.494060 9.147029 6.456721 10.049084 1.770656 1.774784 0.000000 3.792215 4.561618 4.617639 5.186440 5.782185 6.662276 2.155386 2.737680 1.095817 2.774279 4.298965 5.471789 7.741559 4.576788 8.963341 2.528917 3.751911 3.065700 0.000000 3.100553 2.975489 3.087273 3.440791 4.197725 4.898167 2.183356 3.480911 1.090608 2.746107 2.898883 4.173265 6.001966 3.579210 7.207758 3.754833 4.338519 3.780677 1.764265 0.000000 2.975379 3.402605 4.750470 4.606681 5.070211 5.992342 2.181634 2.786271 1.091597 3.478856 3.545622 4.962681 7.254253 3.895756 8.365339 3.149896 3.788273 2.577814 1.776160 1.771843 0.000000 3.781501 5.474107 4.855494 5.904145 7.015506 7.067871 2.160217 2.767877 2.752720 1.095588 4.329310 7.042657 8.024391 6.558091 9.065716 2.544495 3.131492 3.767381 2.555050 3.062699 3.769274 0.000000 3.058519 4.248243 3.511502 4.488323 5.814522 5.465782 2.188583 3.483669 2.773883 1.092214 2.943034 6.131123 6.401056 5.937245 7.362393 3.757965 3.782956 4.340073 3.139783 2.550939 3.770776 1.759620 0.000000 2.967947 5.277094 5.251762 5.994493 7.334649 6.845208 2.181248 2.756291 3.478740 1.091872 3.686828 7.694042 7.878239 7.309695 8.670698 3.083050 2.561253 3.770994 3.770241 3.762406 4.330370 1.774639 1.774903 0.000000 2.372442 2.430768 4.195401 3.516946 4.906375 3.617180 3.793575 4.973089 4.339208 4.081289 1.088063 5.947692 4.892453 5.957111 5.303168 5.875796 5.070221 5.230883 5.359151 3.979748 4.572176 5.134934 3.661933 4.194318 0.000000 2.427778 2.437609 2.795402 2.869336 4.358432 3.579781 2.872486 4.339727 3.176855 2.835651 1.089410 5.103076 4.725281 5.114784 5.557256 5.001863 4.660749 4.816471 4.048848 2.600989 3.742128 3.754062 2.147839 3.284837 1.774793 0.000000 7.382118 4.655010 4.357784 3.534920 2.013825 4.398340 7.315481 8.530336 6.093160 7.829764 6.209184 1.090333 4.680184 2.169207 5.979662 8.831035 9.414752 8.458695 6.487533 5.245527 5.918507 8.126626 7.213671 8.778433 6.828571 6.112342 0.000000 6.628663 4.317920 2.924485 2.886149 2.079622 4.100470 6.266737 7.567385 5.069975 6.521742 5.457618 1.092858 4.402692 2.171033 5.885911 7.760246 8.437472 7.696195 5.341539 4.110487 5.190343 6.711446 5.836142 7.499433 6.190193 5.087951 1.776936 0.000000 6.865115 4.734944 3.062881 2.881641 3.587884 2.081975 7.270377 8.797885 6.918586 7.021894 5.083279 4.602144 1.093510 5.818643 2.172882 9.301506 9.237765 9.183110 7.562196 5.883790 7.325829 7.613125 5.999730 7.541770 5.066685 4.600356 5.019613 4.373372 0.000000 7.399395 4.705582 3.877350 2.931017 2.816224 2.077663 7.907346 9.385556 7.325102 7.971297 5.649512 3.885229 1.093716 5.225214 2.170971 9.926510 9.935954 9.580959 8.009975 6.303704 7.491449 8.571901 7.043925 8.596959 5.686251 5.428948 3.968081 3.970533 1.779958 0.000000 5.849766 3.535042 4.771962 3.702317 2.701051 4.894348 5.829154 6.772060 4.570500 6.765018 5.188224 2.161493 5.815777 1.092045 7.006704 7.140814 7.697137 6.458800 5.065609 4.071837 4.020422 7.112795 6.461333 7.695193 5.948616 5.410971 2.528656 3.076392 6.244946 5.465751 0.000000 6.692048 4.721194 4.776075 4.381506 3.399608 5.767981 6.180290 7.104248 4.718361 6.903885 6.084792 2.143976 6.457150 1.093896 7.831629 7.213986 8.120624 6.924655 4.846212 4.184486 4.387896 6.991079 6.585156 7.943860 6.977011 6.023163 2.485916 2.524091 6.639728 6.025168 1.775316 0.000000 4.955539 3.183254 3.563733 3.166694 2.800633 4.702135 4.512279 5.568848 3.137582 5.257657 4.359153 2.167669 5.651394 1.091084 6.989126 5.807872 6.529194 5.480240 3.511487 2.512269 2.904551 5.485663 4.940239 6.262814 5.302028 4.309545 3.078593 2.501707 5.789405 5.510900 1.772114 1.770664 0.000000 8.492777 6.229475 5.512302 4.785318 5.164843 3.347981 9.285808 10.764816 9.050942 9.146799 6.691549 6.358969 2.146055 7.622400 1.093566 11.406014 11.105415 11.054606 9.816957 8.076036 9.314032 9.866632 8.169175 9.527136 6.335079 6.485158 6.471210 6.391345 2.517635 2.512534 7.789276 8.485217 7.776956 0.000000 7.596074 5.176579 5.492565 4.202458 4.500671 2.639493 8.624596 10.020895 8.399295 8.755078 5.867286 5.866260 2.156213 6.928375 1.091865 10.765497 10.364183 10.162559 9.280833 7.517634 8.485715 9.575234 7.896661 9.135945 5.448010 5.942584 5.987473 6.184993 3.076722 2.511819 6.867558 7.884494 7.104954 1.775106 0.000000 7.086474 5.210206 4.955661 4.172415 5.020765 2.647213 8.053431 9.481799 8.054448 7.909422 5.333872 6.364145 2.155207 7.388136 1.091945 10.200707 9.706697 9.797171 8.903995 7.175779 8.346754 8.735711 6.989859 8.160662 4.808563 5.205808 6.729295 6.451220 2.509438 3.074842 7.504612 8.364834 7.326503 1.774398 1.773763 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8069,-1.2718,-.9661;-.0236,-.1691,-1.4052;-.9659,.2264,1.9114;-1.5335,.1143,.0432;-2.3258,1.4054,-.5263;-2.5756,-1.063,-.3076;3.4764,-.0915,.334;4.9435,.1048,-.0757;2.7313,1.2476,.3139;3.3936,-.7322,1.7247;1.0514,-1.4285,-.5458;-2.0729,2.7699,-.0886;-3.8276,-1.1994,.4229;-.7956,3.3382,-.68;-4.5151,-2.444,-.0962;5.4334,.7629,.6486;5.4878,-.8434,-.0904;5.0235,.5668,-1.0628;3.2243,1.9415,1.0041;1.6971,1.1359,.6416;2.734,1.6893,-.6843;3.8498,-.0618,2.4615;2.3594,-.895,2.036;3.9223,-1.6871,1.7528;.7313,-2.4167,-.8697;.8946,-1.3356,.5282;-2.9506,3.3176,-.4329;-2.05,2.7864,1.0039;-3.6035,-1.2726,1.4907;-4.4276,-.3021,.2469;-.8047,3.2593,-1.7692;-.71,4.3941,-.4072;.0838,2.8149,-.3017;-5.4687,-2.5822,.4209;-4.7083,-2.3588,-1.1675;-3.8946,-3.3256,.0773; 0.5855063 0.2239653 0.1992020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 488 RedAO= T EigKep= 1.08D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 499 499 499 499 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34339877267 -2042.34339877 1 2.037831143362e+03 -8.194163817527e+03 2.432962530184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324104940 LenY= 11323851428 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7482 261.12 0.0054 0.000 74 78 0.10181 76 78 -0.36932 77 78 0.58312 -2042.16890565 2 Singlet-A 4.9237 251.81 0.0034 0.000 76 78 0.56761 77 78 0.38083 3 Singlet-A 5.2834 234.67 0.0360 0.000 74 78 -0.10834 75 78 0.64193 76 79 -0.13598 77 79 0.12026 4 Singlet-A 5.4132 229.04 0.0391 0.000 74 78 0.10997 75 78 -0.10804 77 79 0.53218 77 80 -0.32648 77 83 -0.11703 77 84 0.18122 5 Singlet-A 5.4929 225.72 0.0165 0.000 74 78 0.65192 75 78 0.12104 76 78 0.14397 77 79 -0.10185 6 Singlet-A 5.6283 220.29 0.0214 0.000 75 78 0.11198 75 79 0.11982 76 79 0.62117 76 80 -0.19017 7 Singlet-A 5.6961 217.66 0.0245 0.000 77 79 0.37346 77 80 0.31123 77 81 -0.10015 77 83 0.27855 77 84 -0.36346 8 Singlet-A 5.7882 214.20 0.0113 0.000 77 80 -0.33515 77 81 0.43381 77 82 -0.25268 77 83 0.17932 77 84 -0.23176 77 85 0.15648 9 Singlet-A 5.9147 209.62 0.0117 0.000 75 79 0.51738 75 80 -0.12916 76 79 -0.16050 76 80 -0.22056 77 80 0.16981 77 81 0.15089 77 83 -0.10039 77 84 0.14037 10 Singlet-A 5.9354 208.89 0.0054 0.000 75 79 0.31854 75 80 -0.16399 76 80 0.44387 76 83 0.10284 77 80 -0.18799 77 81 -0.25525 PT6969.600S 2024-09-24T01:50:50.000 -88.86092 -88.84490 -88.81253 -77.19217 -19.16361 -19.16048 -10.24170 -10.23944 -10.23505 -10.22078 -10.17389 -10.17266 -10.16949 -10.16520 -10.16185 -7.94762 -7.93111 -7.90038 -6.67455 -5.91133 -5.90789 -5.90126 -5.89523 -5.89117 -5.88472 -5.86469 -5.85717 -5.85686 -4.83685 -4.83586 -4.83482 -1.08396 -1.04378 -0.84452 -0.81246 -0.78627 -0.76984 -0.74139 -0.70769 -0.69831 -0.69412 -0.66270 -0.64096 -0.62387 -0.56878 -0.53946 -0.52927 -0.50009 -0.48971 -0.48187 -0.47611 -0.45768 -0.44972 -0.44784 -0.44028 -0.43132 -0.41697 -0.40540 -0.40403 -0.40152 -0.39765 -0.38746 -0.38490 -0.37517 -0.36966 -0.35936 -0.35036 -0.34656 -0.34176 -0.33742 -0.32536 -0.31515 -0.30359 -0.26875 -0.25289 -0.24409 -0.23373 -0.02586 -0.00497 0.00064 0.00460 0.00903 0.01634 0.01888 0.02258 0.02333 0.03022 0.03544 0.03648 0.04042 0.04295 0.04701 0.04868 0.05241 0.05736 0.06279 0.06564 0.07072 0.07214 0.07372 0.07992 0.08167 0.08235 0.08705 0.08989 0.09157 0.09828 0.09953 0.10290 0.10638 0.10821 0.11453 0.11765 0.11964 0.12486 0.12918 0.13169 0.13356 0.13876 0.14203 0.14507 0.14647 0.15113 0.15657 0.15836 0.16079 0.16721 0.17126 0.17520 0.17685 0.18094 0.18213 0.19075 0.19203 0.19736 0.20067 0.20616 0.20813 0.21106 0.21309 0.21359 0.21943 0.22287 0.22681 0.23158 0.23298 0.23708 0.23993 0.24213 0.24614 0.24725 0.24932 0.26259 0.26705 0.27055 0.27524 0.27720 0.28117 0.28650 0.29267 0.29660 0.30865 0.31161 0.31370 0.32205 0.32346 0.33344 0.33751 0.33928 0.34618 0.35416 0.36171 0.36798 0.37081 0.37507 0.37963 0.38264 0.38502 0.39115 0.39910 0.40600 0.41094 0.41528 0.41725 0.42277 0.43986 0.44260 0.44667 0.46610 0.47652 0.48486 0.49853 0.50261 0.51509 0.51863 0.52913 0.53014 0.54006 0.54544 0.55327 0.55749 0.56128 0.57792 0.58138 0.58732 0.59371 0.59964 0.61573 0.61911 0.62425 0.63129 0.63544 0.64416 0.64863 0.65863 0.66335 0.66803 0.67655 0.68274 0.68639 0.69362 0.69773 0.70020 0.70631 0.71326 0.71504 0.71617 0.72570 0.73642 0.73930 0.74677 0.75681 0.75754 0.77490 0.78112 0.79051 0.80642 0.81489 0.81840 0.83193 0.84313 0.86249 0.86797 0.87575 0.88161 0.89832 0.90202 0.91368 0.91424 0.92437 0.94088 0.94545 0.95614 0.96637 0.98115 0.98328 0.99941 1.00576 1.01761 1.02068 1.03087 1.04475 1.05805 1.06372 1.06769 1.09358 1.09957 1.12189 1.13961 1.16014 1.17435 1.18863 1.20255 1.21080 1.23005 1.24540 1.26095 1.26682 1.27917 1.32929 1.33118 1.36838 1.37483 1.38108 1.42048 1.44044 1.44997 1.45162 1.45442 1.46368 1.46919 1.47081 1.48899 1.50051 1.52636 1.52766 1.54179 1.54781 1.55633 1.55747 1.56494 1.56911 1.57188 1.57605 1.58068 1.59405 1.60615 1.61376 1.61840 1.62549 1.63525 1.64261 1.64891 1.65088 1.66131 1.67332 1.67580 1.68815 1.69507 1.70079 1.71181 1.72553 1.73190 1.73786 1.74362 1.75741 1.76174 1.77892 1.79703 1.81104 1.82040 1.82219 1.83297 1.84130 1.84730 1.85083 1.86549 1.87898 1.90016 1.90461 1.94531 1.95124 1.97060 1.97957 1.98709 2.00003 2.00752 2.01403 2.01659 2.03248 2.06276 2.07188 2.07925 2.08737 2.09944 2.11280 2.12082 2.12712 2.16535 2.18083 2.18379 2.21453 2.24062 2.25670 2.27892 2.31128 2.31596 2.32251 2.33040 2.42083 2.42245 2.43733 2.45613 2.46186 2.46489 2.48663 2.49353 2.49797 2.50305 2.51058 2.51923 2.52033 2.53330 2.53975 2.54277 2.54887 2.56173 2.57016 2.57107 2.57545 2.57911 2.59001 2.60418 2.61605 2.62535 2.63321 2.65300 2.66003 2.66836 2.69523 2.70136 2.72043 2.73551 2.75057 2.76798 2.77922 2.78611 2.79157 2.84083 2.84930 2.87138 2.87316 2.88740 2.91866 2.93383 2.97117 2.99047 3.00295 3.02973 3.03155 3.06584 3.09677 3.10698 3.15612 3.16851 3.18918 3.21498 3.26798 3.27455 3.32155 3.42637 3.67846 3.70139 3.77239 3.77463 3.78346 3.79682 3.80171 3.80658 3.80931 3.81567 3.82427 3.83095 3.84200 3.87286 3.96273 3.99079 4.21034 4.22150 4.24044 4.24769 5.02920 5.06028 5.10072 5.11407 5.45910 5.49508 7.17826 7.94422 7.97794 7.98774 13.96992 13.97351 14.01812 17.36643 17.37846 17.38296 17.40688 17.46439 17.47139 17.51520 17.51827 17.54463 23.72354 23.79922 23.83103 23.84558 23.94295 23.95991 23.96695 23.97328 23.98607 49.89456 49.89747 163.31094 189.13573 189.16169 189.18302 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.003055 0.574538 -0.047925 -0.953831 -0.045510 0.160330 0.621355 -0.507361 -0.792480 -0.599853 -0.596990 -0.107995 -0.238808 -0.471823 -0.502625 0.148377 0.159547 0.162715 0.140060 0.188336 0.166240 0.140142 0.152589 0.157315 0.235141 0.193761 0.159956 0.187435 0.193280 0.179082 0.161320 0.143337 0.184742 0.146468 0.154332 0.151749 -0.00000 -1.1538 1.3293 0.6171 1.8652 -111.2821 -116.4235 -133.1762 3.1236 2.8134 -2.1262 9.0118 3.8704 -12.8823 3.1236 2.8134 -2.1262 -56.6730 24.5747 -8.1831 -33.0185 1.1503 21.0329 -2.8376 1.4803 -3.1354 0.9833 -5196.0195 -1681.3279 -963.2347 104.2346 13.6561 -33.2068 -4.7063 27.5149 -6.0500 -1186.1519 -1099.3330 -454.7748 -22.9667 6.6562 10.1421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Terbufos CONF275 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3433988 RMSD=5.318e-09 PG=C01 [X(C9H21O2P1S3)] 0 3.1103048889 -0.3324668775 0.9885960215 0 0.0677364689 -0.127297235 1.3373937882 0 -0.7873982497 0.7417523852 -1.9118688202 0 -1.3360186472 0.6461960699 -0.0370063104 0 -2.6492886622 -0.2505780835 0.2631887719 0 -1.756871981 2.0428294692 0.6464441058 0 3.2438444648 -1.3394401369 -0.5924033271 0 4.445848022 -2.2602513892 -0.3353562009 0 1.9782616794 -2.167765404 -0.8394438958 0 3.5250920482 -0.4182530185 -1.7856393406 0 1.6335504999 0.6852791452 0.7304776041 0 -3.0125536034 -1.4364793072 -0.4979020948 0 -2.7778146117 2.8925473255 0.0502751659 0 -2.1555055053 -2.6369789128 -0.1396837909 0 -2.8602655146 4.1491985049 0.8900995298 0 4.6243774035 -2.8737993621 -1.2237670182 0 5.3554638568 -1.688090465 -0.1334257218 0 4.2619199209 -2.9298500411 0.5084878057 0 2.1419026659 -2.821717568 -1.7033783262 0 1.1209315969 -1.5324084609 -1.0646844798 0 1.7338404742 -2.7879902187 0.0249422537 0 3.6685788646 -1.0244346631 -2.6868988663 0 2.6897889 0.2572289729 -1.9829299396 0 4.4258806608 0.1768895948 -1.6226343844 0 1.7740648521 1.6034414135 1.2971480941 0 1.5047958528 0.9308755514 -0.3230490013 0 -4.0583142353 -1.5999326739 -0.2361904745 0 -2.9457312617 -1.2005201486 -1.5628892562 0 -2.4924345808 3.1104170088 -0.9826118637 0 -3.7238699844 2.3437373893 0.0489013752 0 -2.1818652552 -2.8244363175 0.935828797 0 -2.5381660564 -3.5211987275 -0.6576948107 0 -1.1173897481 -2.4871056047 -0.4402123647 0 -3.6245055064 4.8166275995 0.4822252879 0 -3.1235949797 3.9064513524 1.9215548124 0 -1.9031701455 4.6748520892 0.8889084784 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1103,-.3325,.9886;.0677,-.1273,1.3374;-.7874,.7418,-1.9119;-1.336,.6462,-.037;-2.6493,-.2506,.2632;-1.7569,2.0428,.6464;3.2438,-1.3394,-.5924;4.4458,-2.2603,-.3354;1.9783,-2.1678,-.8394;3.5251,-.4183,-1.7856;1.6336,.6853,.7305;-3.0126,-1.4365,-.4979;-2.7778,2.8925,.0503;-2.1555,-2.637,-.1397;-2.8603,4.1492,.8901;4.6244,-2.8738,-1.2238;5.3555,-1.6881,-.1334;4.2619,-2.9299,.5085;2.1419,-2.8217,-1.7034;1.1209,-1.5324,-1.0647;1.7338,-2.788,.0249;3.6686,-1.0244,-2.6869;2.6898,.2572,-1.9829;4.4259,.1769,-1.6226;1.7741,1.6034,1.2971;1.5048,.9309,-.323;-4.0583,-1.5999,-.2362;-2.9457,-1.2005,-1.5629;-2.4924,3.1104,-.9826;-3.7239,2.3437,.0489;-2.1819,-2.8244,.9358;-2.5382,-3.5212,-.6577;-1.1174,-2.4871,-.4402;-3.6245,4.8166,.4822;-3.1236,3.9065,1.9216;-1.9032,4.6749,.8889; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Terbufos CONF275 gas Redundant internal coordinates found in file. (old form). 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 896 A 806 A 806 1157 896 77 77 1681.0693298084 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0425845994 0.000000 3.069361 0.000000 4.975815 3.470477 0.000000 4.666844 2.111349 1.955818 0.000000 5.805673 2.924267 3.030220 1.618332 0.000000 5.426648 2.918228 3.029463 1.610840 2.490584 0.000000 1.879198 3.909101 4.724751 5.022585 6.053650 6.162926 0.000000 2.693117 5.149315 6.235727 6.478150 7.398514 7.612764 1.535832 0.000000 2.826937 3.542914 4.155029 4.421169 5.128901 5.821357 1.532596 2.520246 0.000000 2.806384 4.668115 4.467563 5.274577 6.507595 6.314357 1.533460 2.518744 2.519675 0.000000 1.811970 1.865583 3.584156 3.067393 4.408730 3.653077 2.905606 4.209652 3.274652 3.335649 0.000000 6.396711 3.817127 3.419841 2.713067 1.455192 3.871932 6.257864 7.505516 5.055657 6.740613 5.253290 0.000000 6.778725 4.344341 3.526710 2.670672 3.152949 1.455940 7.388040 8.881517 7.001330 7.352456 4.979443 4.369905 0.000000 5.857692 3.663750 4.053169 3.385460 2.470028 4.762091 5.571494 6.614989 4.218751 6.316732 5.113856 1.517910 5.567676 0.000000 7.466106 5.202085 4.874269 3.931142 4.449220 2.390321 8.341650 9.796024 8.142893 8.294214 5.676143 5.757563 1.513696 6.899952 0.000000 3.693959 5.904727 6.544694 7.023182 7.873916 8.269902 2.158414 1.094343 2.765523 2.748424 5.042931 7.804837 9.469234 6.870090 10.479065 0.000000 2.852611 5.706089 6.841181 7.087604 8.142469 8.069280 2.188870 1.093410 3.483396 2.773546 4.497983 8.379730 9.336284 7.570673 10.130141 1.768965 0.000000 2.881514 5.112002 6.695850 6.665027 7.416433 7.808484 2.185828 1.092824 2.759128 3.480525 4.475127 7.494060 9.147029 6.456721 10.049084 1.770656 1.774784 0.000000 3.792215 4.561618 4.617639 5.186440 5.782185 6.662276 2.155386 2.737680 1.095817 2.774279 4.298965 5.471789 7.741559 4.576788 8.963341 2.528917 3.751911 3.065700 0.000000 3.100553 2.975489 3.087273 3.440791 4.197725 4.898167 2.183356 3.480911 1.090608 2.746107 2.898883 4.173265 6.001966 3.579210 7.207758 3.754833 4.338519 3.780677 1.764265 0.000000 2.975379 3.402605 4.750470 4.606681 5.070211 5.992342 2.181634 2.786271 1.091597 3.478856 3.545622 4.962681 7.254253 3.895756 8.365339 3.149896 3.788273 2.577814 1.776160 1.771843 0.000000 3.781501 5.474107 4.855494 5.904145 7.015506 7.067871 2.160217 2.767877 2.752720 1.095588 4.329310 7.042657 8.024391 6.558091 9.065716 2.544495 3.131492 3.767381 2.555050 3.062699 3.769274 0.000000 3.058519 4.248243 3.511502 4.488323 5.814522 5.465782 2.188583 3.483669 2.773883 1.092214 2.943034 6.131123 6.401056 5.937245 7.362393 3.757965 3.782956 4.340073 3.139783 2.550939 3.770776 1.759620 0.000000 2.967947 5.277094 5.251762 5.994493 7.334649 6.845208 2.181248 2.756291 3.478740 1.091872 3.686828 7.694042 7.878239 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5.987473 6.184993 3.076722 2.511819 6.867558 7.884494 7.104954 1.775106 0.000000 7.086474 5.210206 4.955661 4.172415 5.020765 2.647213 8.053431 9.481799 8.054448 7.909422 5.333872 6.364145 2.155207 7.388136 1.091945 10.200707 9.706697 9.797171 8.903995 7.175779 8.346754 8.735711 6.989859 8.160662 4.808563 5.205808 6.729295 6.451220 2.509438 3.074842 7.504612 8.364834 7.326503 1.774398 1.773763 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8069,-1.2718,-.9661;-.0236,-.1691,-1.4052;-.9659,.2264,1.9114;-1.5335,.1143,.0432;-2.3258,1.4054,-.5263;-2.5756,-1.063,-.3076;3.4764,-.0915,.334;4.9435,.1048,-.0757;2.7313,1.2476,.3139;3.3936,-.7322,1.7247;1.0514,-1.4285,-.5458;-2.0729,2.7699,-.0886;-3.8276,-1.1994,.4229;-.7956,3.3382,-.68;-4.5151,-2.444,-.0962;5.4334,.7629,.6486;5.4878,-.8434,-.0904;5.0235,.5668,-1.0628;3.2243,1.9415,1.0041;1.6971,1.1359,.6416;2.734,1.6893,-.6843;3.8498,-.0618,2.4615;2.3594,-.895,2.036;3.9223,-1.6871,1.7528;.7313,-2.4167,-.8697;.8946,-1.3356,.5282;-2.9506,3.3176,-.4329;-2.05,2.7864,1.0039;-3.6035,-1.2726,1.4907;-4.4276,-.3021,.2469;-.8047,3.2593,-1.7692;-.71,4.3941,-.4072;.0838,2.8149,-.3017;-5.4687,-2.5822,.4209;-4.7083,-2.3588,-1.1675;-3.8946,-3.3256,.0773; 0.5855063 0.2239653 0.1992020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 806 RedAO= T EigKep= 6.66D-06 NBF= 806 NBsUse= 806 1.00D-06 EigRej= -1.00D+00 NBFU= 806 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 877 874 874 877 877 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.34875315616 -2042.42085075525 -0.072097599093 -2042.41580949346 0.005041261798 -2042.42344104800 -0.007631554546 -2042.42360301216 -0.000161964156 -2042.42361900139 -0.000015989231 -2042.42361997682 -0.000000975429 -2042.42362005075 -0.000000073932 -2042.42362005992 -0.000000009167 -2042.42362006047 -0.000000000555 -2042.42362006062 -0.000000000150 -2042.42362006 11 2.037570059814e+03 -8.194590989704e+03 2.433570564620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322999440 LenY= 11322195728 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.23075 4.24707 4.26164 4.28060 4.28812 4.29287 4.29927 4.30747 4.31293 4.31841 4.32500 4.33107 4.33542 4.34375 4.34477 4.34879 4.35367 4.36493 4.36764 4.37439 4.38763 4.39755 4.40078 4.40804 4.43549 4.44548 4.46858 4.48700 4.49246 4.50111 4.51003 4.51471 4.52101 4.53161 4.54639 4.54790 4.55979 4.57051 4.57748 4.59396 4.59857 4.60183 4.60629 4.61858 4.62870 4.64786 4.66044 4.67176 4.69187 4.70158 4.71640 4.73160 4.76038 4.76729 4.78530 4.79128 4.80888 4.81657 4.86926 4.88817 4.89284 4.90842 4.92180 4.92562 4.94400 4.97435 5.02358 5.10320 5.12074 5.13182 5.16534 5.18160 5.21523 5.23416 5.25422 5.27872 5.29629 5.32869 5.36988 5.38569 5.42373 5.44032 5.46533 5.47392 5.48514 5.49846 5.51577 5.54132 5.54840 5.57685 5.60176 5.69567 5.71353 5.72569 5.74447 5.74912 5.76063 5.79300 5.79936 5.80135 5.81486 5.82967 5.83682 5.85263 5.86025 5.87394 5.87721 5.91461 5.96015 6.27694 6.36501 6.40357 7.15521 7.17232 7.19033 7.19691 7.20480 7.20751 7.21033 7.21636 7.26634 7.28424 7.29700 7.31348 7.38742 7.41688 7.42291 7.47489 7.47707 7.50320 7.51288 7.59589 7.61981 7.69758 7.72950 7.74269 7.75010 7.80919 7.84681 7.87929 7.88577 7.93620 7.94904 7.96259 7.98819 7.99341 8.03360 8.09755 8.16813 8.20972 8.22083 8.22809 8.24394 8.25627 8.25884 8.27857 8.37174 8.39810 8.47486 8.61439 8.62396 14.24237 14.28267 14.31289 14.38586 14.40729 14.42937 14.43918 14.47072 14.54486 14.70217 14.77728 14.90040 14.93593 17.46664 17.51879 17.54032 17.59376 17.72813 17.81492 17.92796 17.94222 18.01481 24.01394 24.15006 24.22557 24.22991 24.38706 24.41285 24.47978 24.48982 24.49079 50.16527 50.18194 164.08336 189.35151 189.37869 189.52711 1-A. Mulliken charges: 1 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.420272 -0.150766 -0.687388 0.875504 -0.574271 -0.385946 0.087761 -0.234951 -0.600254 -0.406615 -0.317158 0.092266 0.122817 -0.557505 -0.530887 0.158570 0.164150 0.159961 0.153030 0.260752 0.163426 0.153720 0.173360 0.151044 0.185643 0.264084 0.149543 0.189000 0.191886 0.167755 0.159823 0.152717 0.242373 0.150951 0.147870 0.148003 -0.00000 -1.1562 1.2591 0.4369 1.7644 -110.8872 -116.0943 -132.1240 3.0332 3.0702 -2.1145 8.8146 3.6075 -12.4222 3.0332 3.0702 -2.1145 -57.0860 22.7086 -8.5505 -32.8323 1.3739 18.9354 -3.5463 1.4909 -3.3021 0.9714 -5198.3202 -1686.2346 -960.3058 96.8814 15.9604 -31.3546 -4.4325 26.4601 -5.7844 -1184.7276 -1095.9340 -453.8053 -22.5646 6.9620 9.0457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Single Point Terbufos CONF275 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.4236201 RMSD=8.166e-09 Dipole=-0.6194113,-0.183799,-0.253801 Quadrupole=4.2074127,4.6700717,-8.8774844,-2.2978898,-2.7094357,2.9503042 PG=C01 [X(C9H21O2P1S3)] 0 3.1103048889 -0.3324668775 0.9885960215 0 0.0677364689 -0.127297235 1.3373937882 0 -0.7873982497 0.7417523852 -1.9118688202 0 -1.3360186472 0.6461960699 -0.0370063104 0 -2.6492886622 -0.2505780835 0.2631887719 0 -1.756871981 2.0428294692 0.6464441058 0 3.2438444648 -1.3394401369 -0.5924033271 0 4.445848022 -2.2602513892 -0.3353562009 0 1.9782616794 -2.167765404 -0.8394438958 0 3.5250920482 -0.4182530185 -1.7856393406 0 1.6335504999 0.6852791452 0.7304776041 0 -3.0125536034 -1.4364793072 -0.4979020948 0 -2.7778146117 2.8925473255 0.0502751659 0 -2.1555055053 -2.6369789128 -0.1396837909 0 -2.8602655146 4.1491985049 0.8900995298 0 4.6243774035 -2.8737993621 -1.2237670182 0 5.3554638568 -1.688090465 -0.1334257218 0 4.2619199209 -2.9298500411 0.5084878057 0 2.1419026659 -2.821717568 -1.7033783262 0 1.1209315969 -1.5324084609 -1.0646844798 0 1.7338404742 -2.7879902187 0.0249422537 0 3.6685788646 -1.0244346631 -2.6868988663 0 2.6897889 0.2572289729 -1.9829299396 0 4.4258806608 0.1768895948 -1.6226343844 0 1.7740648521 1.6034414135 1.2971480941 0 1.5047958528 0.9308755514 -0.3230490013 0 -4.0583142353 -1.5999326739 -0.2361904745 0 -2.9457312617 -1.2005201486 -1.5628892562 0 -2.4924345808 3.1104170088 -0.9826118637 0 -3.7238699844 2.3437373893 0.0489013752 0 -2.1818652552 -2.8244363175 0.935828797 0 -2.5381660564 -3.5211987275 -0.6576948107 0 -1.1173897481 -2.4871056047 -0.4402123647 0 -3.6245055064 4.8166275995 0.4822252879 0 -3.1235949797 3.9064513524 1.9215548124 0 -1.9031701455 4.6748520892 0.8889084784