Gaussian 16 GINC-DEPAZ11 ALCAMI Optimization Fosthiazate CONF318 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 75 75 484 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C9H18NO3PS2)] C1[X(C9H18NO3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 265.20496099999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3002,1.4184,-1.0018;-3.3704,-.0661,.9497;.36,-.4062,-1.1548;1.1262,-1.3196,-.109;.2769,-.8371,-2.5601;-.8966,-.4501,1.7534;-1.2409,-.2798,-.5266;-2.2815,.1781,-1.4426;1.446,1.7587,.8125;-3.6067,-.2504,-.8352;2.9141,2.005,1.1428;-1.6083,-.2988,.8005;.5582,2.9417,1.1579;3.799,.7784,.9932;.8102,-2.7112,.0577;1.4141,-3.1757,1.3593;-2.1331,-.2635,-2.4246;-2.2378,1.2663,-1.5432;1.1047,.8761,1.3516;-4.4248,.3802,-1.1764;-3.8407,-1.2887,-1.0699;3.297,2.8274,.5312;2.9531,2.3573,2.1785;.6275,3.1589,2.2252;-.4868,2.7394,.9274;.8562,3.838,.6124;4.824,1.0036,1.2871;3.4438,-.0404,1.6198;3.8174,.4215,-.0359;-.2728,-2.8597,.0642;1.2171,-3.2639,-.7914;1.2151,-4.2386,1.4964;2.4946,-3.0339,1.3664;.9839,-2.6358,2.201; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476264/Gau-4110229.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476264/" 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 Fosthiazate CONF318 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 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 -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 1 1 2 2 3 3 3 4 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 3 9 10 12 4 5 7 15 12 8 12 10 17 18 11 13 19 20 21 14 22 23 24 25 26 27 28 29 16 30 31 32 33 34 2.0583 1.8516 1.8099 1.7837 1.586 1.4722 1.7244 1.4367 1.199 1.46 1.3772 1.5194 1.0869 1.0937 1.5248 1.5189 1.089 1.0878 1.0899 1.5198 1.0942 1.0946 1.0914 1.089 1.0908 1.0898 1.0906 1.0894 1.5082 1.0932 1.0918 1.09 1.0898 1.0885 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 3 10 1 1 1 4 4 5 3 3 3 8 7 7 7 10 10 17 1 1 1 11 11 13 2 2 2 8 8 20 9 9 9 14 14 22 2 2 6 9 9 9 24 24 25 11 11 11 27 27 28 4 4 4 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 12 4 5 7 5 7 7 15 8 12 12 10 17 18 17 18 18 11 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 105.769 91.9041 103.9337 110.8697 109.3895 119.2221 104.5073 108.4691 121.8743 117.1371 126.7051 114.7603 106.4017 110.004 109.954 111.4506 110.6249 108.4006 108.5278 108.6561 108.1449 112.812 108.9911 109.5983 104.5749 110.3942 109.7206 111.5293 111.705 108.8617 114.138 109.7094 106.9306 110.3564 109.399 105.9307 122.443 110.0173 127.5392 109.8933 111.5956 111.5087 107.7458 107.9483 107.9999 110.7525 111.0843 111.5444 107.8507 107.8537 107.593 108.0813 110.5008 108.5529 110.468 111.4706 107.7611 109.6224 111.2557 110.8737 107.8819 108.3151 108.7966 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 3 3 3 12 12 12 10 10 1 5 7 1 1 4 4 5 5 3 3 3 3 3 3 12 12 12 3 3 8 8 7 7 7 17 17 17 18 18 18 1 1 1 13 13 13 19 19 19 1 1 1 11 11 11 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 3 3 3 9 9 9 10 10 10 12 12 4 4 4 7 7 7 7 7 7 15 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 5 7 11 13 19 8 20 21 6 7 15 15 15 8 12 8 12 8 12 16 30 31 10 17 18 10 17 18 2 6 2 6 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 -46.4279 -175.6925 64.7297 124.1877 -112.806 6.0885 -26.3696 -146.4492 93.5733 -169.994 9.7455 -177.3033 -53.2923 68.019 86.0915 -79.6357 -163.1302 31.1426 -34.9542 159.3186 -164.0201 -43.0363 74.9342 160.7284 39.8749 -79.4363 -31.8436 -152.6971 87.9917 177.5678 -2.7095 11.5494 -168.7279 36.0209 155.3381 -82.5833 155.9408 -84.742 37.3366 -83.3781 35.9391 158.0177 -67.6645 56.7684 171.2131 171.8738 -63.6933 50.7514 49.8962 174.3292 -71.2262 179.8903 60.4283 -60.45 -59.7215 -179.1835 59.9383 61.9133 -57.5487 -178.427 -177.3266 -57.4972 62.5354 58.5868 178.4161 -61.5513 -57.5829 62.2464 -177.721 -178.27 -59.0301 62.1916 60.7258 179.9657 -58.8126 -59.0555 60.1844 -178.5939 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|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 500 A 484 A 762 500 1711.3533333004 34 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= 484 RedAO= T EigKep= 1.04D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 Berny optimization. local minimum Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00378 0.00484 0.00506 0.00641 0.00665 0.00711 0.01019 0.01387 0.01976 0.02258 0.02746 0.03622 0.03965 0.04041 0.04412 0.04829 0.04876 0.05214 0.05534 0.05557 0.05606 0.05662 0.05702 0.05758 0.05828 0.05866 0.05921 0.06187 0.07663 0.08650 0.08742 0.09270 0.10695 0.11053 0.11265 0.11691 0.12460 0.12888 0.13433 0.13567 0.15480 0.15647 0.15994 0.16007 0.16009 0.16014 0.16039 0.16158 0.16193 0.16883 0.18847 0.20180 0.20780 0.21614 0.22051 0.22683 0.23180 0.23770 0.24486 0.24906 0.26073 0.26217 0.26958 0.29637 0.30158 0.31020 0.31210 0.31699 0.32286 0.34207 0.34334 0.34351 0.34376 0.34601 0.34669 0.34688 0.34723 0.34783 0.34807 0.34826 0.34843 0.34905 0.35036 0.35050 0.35134 0.35175 0.35320 0.35834 0.37124 0.39651 0.42954 0.51715 0.55897 0.84793 1.05343 -1.52051498e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.93986 3.56348 3.46725 3.42026 3.01030 2.79906 3.28624 2.75833 2.28090 2.78965 2.62581 2.88381 2.05759 2.07029 2.89732 2.88403 2.05848 2.05811 2.06137 2.89126 2.07218 2.07289 2.06844 2.06232 2.06650 2.06541 2.06694 2.06347 2.85822 2.06468 2.06436 2.06671 2.06386 2.06085 1.78993 1.59926 1.80418 1.96142 1.90149 2.08316 1.81374 1.88891 2.15788 2.04039 2.21138 2.00273 1.86097 1.90383 1.90898 1.95433 1.93396 1.90097 1.89906 1.91216 1.85061 1.97503 1.90500 1.91775 1.82620 1.92074 1.90384 1.94998 1.94846 1.91263 1.99278 1.91476 1.86064 1.92867 1.90982 1.85061 2.14180 1.91816 2.22315 1.91086 1.94684 1.94256 1.88196 1.89066 1.88910 1.93381 1.93271 1.94156 1.88723 1.88811 1.87836 1.86918 1.90786 1.87677 1.94209 1.96419 1.90182 1.91531 1.92860 1.91626 1.89399 1.90233 1.90700 -0.86988 -3.13888 1.05107 2.31310 -1.80256 0.26610 -0.46006 -2.55739 1.62695 -2.96357 0.16600 3.04653 -1.04375 1.06121 1.48217 -1.38957 -2.88649 0.52496 -0.65538 2.75607 -2.78537 -0.67938 1.38281 2.81676 0.70319 -1.37433 -0.56241 -2.67599 1.52968 3.08227 -0.07205 0.20554 -2.94878 0.63238 2.71008 -1.42440 2.71342 -1.49207 0.65664 -1.44351 0.63419 2.78290 -1.20763 0.96806 2.96457 2.94574 -1.16175 0.83475 0.80445 2.98014 -1.30654 3.08942 1.00784 -1.10406 -1.07130 3.13031 1.01842 1.06290 -1.01868 -3.13058 -3.10512 -1.01103 1.07700 1.00980 3.10389 -1.09127 -1.02166 1.07243 -3.12272 -3.11628 -1.02834 1.07636 1.08281 -3.11243 -1.00774 -1.05748 1.03046 3.13515 -0.00001 0.00001 -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 -0.00001 -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 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-0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 3.93983 3.56351 3.46724 3.42027 3.01030 2.79906 3.28625 2.75835 2.28091 2.78964 2.62581 2.88381 2.05759 2.07029 2.89732 2.88402 2.05848 2.05811 2.06137 2.89126 2.07218 2.07289 2.06844 2.06232 2.06651 2.06541 2.06695 2.06348 2.85822 2.06468 2.06436 2.06671 2.06386 2.06085 1.78991 1.59926 1.80421 1.96144 1.90145 2.08315 1.81374 1.88892 2.15784 2.04036 2.21139 2.00273 1.86098 1.90383 1.90899 1.95432 1.93396 1.90096 1.89906 1.91216 1.85060 1.97504 1.90499 1.91776 1.82620 1.92075 1.90384 1.94997 1.94845 1.91262 1.99278 1.91476 1.86065 1.92867 1.90982 1.85061 2.14180 1.91816 2.22315 1.91086 1.94685 1.94256 1.88196 1.89065 1.88909 1.93381 1.93271 1.94156 1.88723 1.88811 1.87836 1.86919 1.90785 1.87676 1.94208 1.96419 1.90182 1.91531 1.92861 1.91625 1.89399 1.90233 1.90700 -0.86991 -3.13892 1.05103 2.31315 -1.80250 0.26616 -0.46006 -2.55740 1.62695 -2.96358 0.16601 3.04660 -1.04365 1.06131 1.48200 -1.38965 -2.88665 0.52489 -0.65555 2.75599 -2.78552 -0.67953 1.38267 2.81686 0.70328 -1.37423 -0.56240 -2.67598 1.52970 3.08216 -0.07214 0.20552 -2.94878 0.63238 2.71009 -1.42441 2.71343 -1.49205 0.65664 -1.44351 0.63420 2.78289 -1.20761 0.96808 2.96458 2.94576 -1.16174 0.83476 0.80446 2.98014 -1.30654 3.08941 1.00783 -1.10407 -1.07130 3.13031 1.01841 1.06289 -1.01869 -3.13058 -3.10514 -1.01105 1.07698 1.00979 3.10388 -1.09128 -1.02166 1.07243 -3.12273 -3.11631 -1.02836 1.07633 1.08278 -3.11246 -1.00776 -1.05752 1.03043 3.13513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000815 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.476016e-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 1 1 2 2 3 3 3 4 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 3 9 10 12 4 5 7 15 12 8 12 10 17 18 11 13 19 20 21 14 22 23 24 25 26 27 28 29 16 30 31 32 33 34 2.0849 1.8857 1.8348 1.8099 1.593 1.4812 1.739 1.4596 1.207 1.4762 1.3895 1.526 1.0888 1.0955 1.5332 1.5262 1.0893 1.0891 1.0908 1.53 1.0965 1.0969 1.0946 1.0913 1.0935 1.093 1.0938 1.0919 1.5125 1.0926 1.0924 1.0937 1.0921 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 10 1 1 1 4 4 5 3 3 3 8 7 7 7 10 10 17 1 1 1 11 11 13 2 2 2 8 8 20 9 9 9 14 14 22 2 2 6 9 9 9 24 24 25 11 11 11 27 27 28 4 4 4 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 12 4 5 7 5 7 7 15 8 12 12 10 17 18 17 18 18 11 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 102.5552 91.6309 103.3721 112.3813 108.9471 119.3564 103.9198 108.2264 123.6372 116.9055 126.703 114.748 106.6258 109.0813 109.3768 111.9746 110.8075 108.9174 108.808 109.5585 106.0319 113.161 109.1484 109.8792 104.6334 110.0502 109.0821 111.7253 111.6384 109.5857 114.1777 109.7079 106.6067 110.5047 109.4244 106.0324 122.7161 109.9027 127.377 109.4843 111.5458 111.3004 107.8284 108.3267 108.2374 110.7991 110.7359 111.243 108.1305 108.181 107.6222 107.0962 109.3121 107.5309 111.2734 112.5398 108.9662 109.7392 110.5008 109.7935 108.5174 108.9957 109.263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 3 3 3 12 12 12 10 10 1 5 7 1 1 4 4 5 5 3 3 3 3 3 3 12 12 12 3 3 8 8 7 7 7 17 17 17 18 18 18 1 1 1 13 13 13 19 19 19 1 1 1 11 11 11 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 3 3 3 9 9 9 10 10 10 12 12 4 4 4 7 7 7 7 7 7 15 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 4 5 7 11 13 19 8 20 21 6 7 15 15 15 8 12 8 12 8 12 16 30 31 10 17 18 10 17 18 2 6 2 6 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 -49.8403 -179.8445 60.2219 132.5307 -103.279 15.2464 -26.3595 -146.5278 93.2175 -169.8001 9.511 174.5534 -59.8023 60.8026 84.922 -79.6164 -165.3835 30.0781 -37.5503 157.9113 -159.59 -38.9259 79.2293 161.3885 40.2895 -78.7432 -32.224 -153.323 87.6443 176.6013 -4.1281 11.7769 -168.9526 36.2328 155.276 -81.6121 155.4676 -85.4892 37.6227 -82.7068 36.3365 159.4483 -69.192 55.4658 169.8571 168.7785 -66.5636 47.8277 46.0915 170.7493 -74.8594 177.0106 57.745 -63.2577 -61.3807 179.3536 58.3509 60.8995 -58.3662 -179.3688 -177.9104 -57.9278 61.7076 57.8571 177.8396 -62.525 -58.5366 61.446 -178.9187 -178.5494 -58.9193 61.6707 62.0407 -178.3292 -57.7392 -60.5892 59.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0409665522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3002,1.4184,-1.0018;-3.3704,-.0661,.9497;.36,-.4062,-1.1548;1.1262,-1.3196,-.109;.2769,-.8371,-2.5601;-.8966,-.4501,1.7534;-1.241,-.2798,-.5266;-2.2815,.1781,-1.4426;1.446,1.7587,.8125;-3.6067,-.2504,-.8352;2.9141,2.005,1.1428;-1.6083,-.2988,.8005;.5582,2.9417,1.1579;3.799,.7785,.9932;.8102,-2.7112,.0577;1.4141,-3.1757,1.3593;-2.1331,-.2635,-2.4246;-2.2378,1.2663,-1.5432;1.1047,.8761,1.3516;-4.4248,.3803,-1.1764;-3.8407,-1.2887,-1.0699;3.297,2.8274,.5312;2.9531,2.3573,2.1785;.6275,3.1589,2.2251;-.4868,2.7394,.9275;.8562,3.838,.6124;4.824,1.0036,1.2871;3.4438,-.0404,1.6198;3.8174,.4215,-.0359;-.2728,-2.8597,.0642;1.2171,-3.2639,-.7914;1.2151,-4.2386,1.4964;2.4946,-3.0339,1.3664;.9839,-2.6358,2.201; 0.000000 5.275065 0.000000 2.058302 4.296575 0.000000 2.885132 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5.663833 4.224319 3.071846 6.148260 6.800597 2.676809 2.964816 1.773884 1.770261 0.000000 4.275799 8.263166 5.476572 4.833599 6.519032 5.932292 6.556777 7.731808 3.512691 8.845184 2.173256 6.608092 4.713328 1.092969 5.894313 5.587265 8.116439 7.597326 3.727251 9.609409 9.387445 2.506455 2.494457 4.832053 5.625636 4.944925 0.000000 3.758481 6.909791 4.359848 3.400097 5.552803 4.407864 5.288855 6.618833 2.821591 7.589567 2.173073 5.197745 4.175241 1.093780 4.295008 3.870777 7.050236 6.681621 2.520211 8.452386 8.027793 3.081764 2.512505 4.271745 4.872758 4.773957 1.770580 0.000000 2.922053 7.355280 3.945298 3.446331 4.832065 5.169209 5.278052 6.409244 2.857187 7.641800 2.178039 5.623051 4.315178 1.091944 4.644286 4.726142 6.638250 6.362637 3.038802 8.436789 8.107526 2.541855 3.075279 4.783719 5.000060 4.616190 1.769657 1.764043 0.000000 4.677802 4.141017 2.828900 2.092637 3.450344 2.773491 2.739924 3.930073 4.822280 4.300531 5.892532 2.806899 5.617123 5.699552 1.092579 2.163456 4.098108 4.805399 3.950650 5.388411 4.066125 6.727078 6.396174 6.020816 5.225877 6.542271 6.714939 5.087324 5.484531 0.000000 4.794601 5.795048 3.076118 2.069914 3.288736 4.189137 3.859860 4.998820 5.275444 5.699177 6.036523 4.301693 6.407570 5.448095 1.092411 2.178934 4.875044 5.793073 4.528120 6.753736 5.445352 6.791515 6.708708 6.916029 6.224903 7.216573 6.362171 4.891086 4.979922 1.778460 0.000000 6.174981 6.074926 4.773629 3.349344 5.504300 4.062652 5.022929 6.356426 5.864328 6.659180 6.443785 4.721709 6.881755 5.800282 2.145020 1.093656 6.584408 7.132985 4.846272 7.742638 6.419301 7.433555 6.748382 7.004927 6.795340 7.872336 6.574805 4.870249 5.765668 2.510791 2.520013 0.000000 5.154690 6.514546 4.222070 2.630740 5.075077 4.109906 4.966494 6.397866 4.833262 7.053228 5.102982 4.857082 6.094711 4.215386 2.153487 1.092147 6.621439 6.978543 3.941042 8.113170 7.032872 6.050087 5.494155 6.273057 6.255342 6.980957 4.918130 3.307857 4.143285 3.068515 2.521109 1.774135 0.000000 5.040706 5.085516 4.030043 2.642149 5.159737 2.653800 4.138187 5.580604 4.341528 5.957614 4.947560 3.589536 5.262242 4.555935 2.143387 1.090556 6.046861 6.163982 3.272545 6.994911 6.003169 5.989424 5.129415 5.280980 5.260639 6.284587 5.390008 3.619625 4.750594 2.482833 3.071494 1.778154 1.779877 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4974,-.9092,1.371;-3.1054,-.8624,-1.2781;.1058,.6369,1.2298;.7623,1.6276,.169;-.2961,1.1569,2.5572;-.7103,.1688,-1.8209;-1.3168,.0443,.4242;-2.3221,-.6401,1.261;1.8089,-1.3466,-.4366;-3.6254,-.6383,.4671;3.3215,-1.4427,-.6683;-1.4862,-.1256,-.9444;1.0652,-2.6325,-.7867;4.0542,-.102,-.5876;.0934,2.8177,-.3475;.7778,3.1843,-1.6456;-2.42,-.1085,2.2062;-1.9906,-1.6647,1.4625;1.4101,-.5176,-1.0198;-4.2822,-1.4531,.7686;-4.1533,.3115,.5628;3.7583,-2.1621,.0346;3.4588,-1.8739,-1.6676;1.2033,-2.8565,-1.8491;-.0062,-2.5389,-.6014;1.4403,-3.4793,-.2052;5.1194,-.2287,-.797;3.6464,.6066,-1.3142;3.9526,.3453,.4033;-.9649,2.5974,-.5059;.1838,3.6005,.4091;.3252,4.09,-2.0589;1.8404,3.3731,-1.4777;.666,2.3718,-2.3643; 0.4988945 0.3091858 0.2837229 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= 495 495 495 495 495 MxSgAt= 34 MxSgA2= 34. 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= 484 RedAO= T EigKep= 1.14D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 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= 496 496 496 496 496 MxSgAt= 34 MxSgA2= 34. 1 -5.66624150e-01 -1.98045684e-01 -4.50581576e-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 16 16 15 8 8 8 7 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 0.002729445 0.005884793 -0.009377436 -0.009814649 0.001703381 0.009237785 0.001164364 0.003753225 0.003203060 0.002866754 0.004322757 0.002097558 -0.001493437 -0.005194459 -0.010682842 0.011562835 -0.001774241 0.012087006 0.005337736 -0.003794070 -0.004880102 -0.004576360 0.002499412 -0.007081434 -0.001006535 -0.000219562 0.005803694 -0.005267831 -0.000655852 -0.006180670 0.001896354 0.002081641 0.002065922 -0.002906699 0.000799574 -0.000527387 -0.003083658 0.002578992 0.002010229 0.003389038 -0.002763698 0.000206854 -0.002161597 -0.011600699 0.001377010 0.001361809 -0.000843076 0.003215721 0.001349414 -0.000813903 -0.000880504 0.000579315 0.001741957 0.000413260 -0.001062308 -0.002113218 -0.001352944 -0.000864152 0.000866248 -0.000259226 0.000329684 -0.001357915 0.000106792 0.000365463 0.001321778 -0.001131740 -0.000133316 0.000557453 0.001588199 0.000409884 0.000271761 0.002230813 -0.001794376 -0.000751203 -0.000489692 0.000803962 0.001621441 -0.001118117 0.002245485 0.000603263 0.000627007 -0.001117179 -0.001485695 0.000990717 -0.000318292 -0.000516826 -0.001489224 -0.001448181 0.002215242 0.000048743 0.000890817 0.000510794 -0.001478695 -0.000728672 -0.002540340 -0.000046047 0.001599321 0.001066242 -0.000931250 -0.001104436 0.002024801 0.000596937 0.012087006 0.003618906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1772.34986600499 -1772.34986697265 -0.000000967666 -1772.34986696531 0.000000007341 -1772.34986699281 -0.000000027498 -1772.34986699459 -0.000000001779 -1772.34986699480 -0.000000000210 -1772.34986699491 -0.000000000112 -1772.34986699493 -0.000000000018 -1772.34986699 8 1.768057588559e+03 -7.603471724192e+03 2.354711360037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415067925 LenY= 1414817425 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) PT62325.500S Wed Sep 4 19:55:14 2024 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 S S P O O O N 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 -0.064364 -0.058080 0.017973 -0.076108 -0.154113 -0.217850 0.106618 -0.296867 0.459784 -0.477049 -0.261193 -0.144889 -0.774626 -0.549523 -0.072564 -0.518493 0.223726 0.186135 0.231041 0.205160 0.211546 0.152309 0.142797 0.146283 0.163927 0.155094 0.140953 0.138599 0.165191 0.169052 0.182434 0.143480 0.150881 0.172739 -0.00000 -88.87516 -88.85844 -77.18839 -19.16480 -19.12784 -19.09416 -14.37082 -10.32412 -10.24487 -10.23939 -10.23171 -10.21729 -10.18008 -10.17253 -10.17067 -10.15966 -7.96180 -7.94553 -6.67098 -5.92526 -5.92195 -5.91589 -5.90912 -5.90548 -5.89961 -4.83346 -4.83248 -4.83123 -1.08790 -1.07229 -0.99378 -0.96027 -0.83517 -0.82172 -0.78325 -0.75318 -0.75031 -0.72524 -0.65855 -0.64510 -0.63910 -0.62576 -0.58045 -0.56060 -0.52845 -0.51798 -0.50485 -0.49496 -0.47009 -0.45987 -0.45098 -0.44589 -0.44088 -0.43889 -0.43481 -0.42668 -0.42059 -0.41396 -0.40092 -0.39193 -0.38556 -0.38496 -0.36498 -0.36090 -0.35562 -0.35264 -0.34701 -0.33673 -0.32742 -0.31064 -0.30417 -0.29914 -0.28630 -0.26927 -0.25827 -0.02951 -0.01995 -0.00777 -0.00139 0.00483 0.00734 0.01478 0.01604 0.02131 0.02351 0.03081 0.03832 0.03930 0.04200 0.05223 0.05655 0.05840 0.06197 0.06539 0.06747 0.07058 0.07372 0.07843 0.08273 0.08522 0.08608 0.09131 0.09587 0.09854 0.10079 0.10499 0.10762 0.11227 0.11353 0.11790 0.12141 0.12459 0.12936 0.12992 0.13282 0.13684 0.14196 0.14355 0.15285 0.15594 0.16234 0.16589 0.16864 0.17538 0.17676 0.17893 0.18144 0.18308 0.18647 0.18923 0.19509 0.19794 0.19924 0.20227 0.20457 0.21327 0.21839 0.22208 0.22528 0.22826 0.23005 0.23480 0.24217 0.24324 0.24881 0.25239 0.25927 0.26314 0.26987 0.27063 0.27657 0.28259 0.28990 0.29555 0.29800 0.30461 0.30539 0.30810 0.31024 0.31679 0.32325 0.33161 0.33682 0.33981 0.34202 0.34999 0.35127 0.35273 0.35915 0.36329 0.36900 0.37783 0.38110 0.38635 0.39185 0.39586 0.40457 0.40791 0.41625 0.42176 0.43392 0.43884 0.44837 0.45820 0.46228 0.46895 0.47402 0.49062 0.50037 0.51146 0.52541 0.53572 0.54096 0.54800 0.55181 0.55353 0.56393 0.56878 0.57480 0.57951 0.59147 0.59726 0.60484 0.61676 0.62848 0.63627 0.64281 0.65400 0.65897 0.66366 0.67094 0.67788 0.68425 0.68694 0.69198 0.69679 0.69816 0.70336 0.70812 0.71611 0.72596 0.72786 0.74136 0.74706 0.75253 0.75626 0.77225 0.77769 0.78218 0.79267 0.80206 0.81277 0.83837 0.84479 0.85660 0.85965 0.87181 0.88509 0.88941 0.89938 0.90999 0.92557 0.94141 0.94759 0.96356 0.96949 0.98681 0.99489 1.00681 1.02053 1.03137 1.04894 1.05067 1.05705 1.07143 1.07912 1.09756 1.10066 1.11519 1.12129 1.12680 1.15220 1.16807 1.17803 1.20853 1.21428 1.22022 1.23275 1.24477 1.26087 1.27026 1.28635 1.29179 1.31190 1.32744 1.35447 1.36927 1.38294 1.38982 1.40091 1.42226 1.42915 1.45398 1.46584 1.46985 1.49185 1.50961 1.52047 1.53568 1.54105 1.54844 1.55090 1.55986 1.56662 1.57204 1.57925 1.58316 1.58780 1.59456 1.60236 1.60633 1.61413 1.62150 1.62752 1.63382 1.64570 1.64906 1.65468 1.66685 1.68019 1.68329 1.69340 1.70850 1.71533 1.73507 1.74254 1.76205 1.76517 1.76863 1.77293 1.77392 1.78563 1.80792 1.81585 1.82826 1.83595 1.85675 1.86139 1.86779 1.87537 1.88090 1.91486 1.93112 1.93463 1.95324 1.97211 1.99092 2.00253 2.02301 2.04384 2.05886 2.07693 2.08930 2.09505 2.10617 2.11757 2.13287 2.15776 2.17261 2.18153 2.18578 2.20492 2.21367 2.23170 2.25600 2.28323 2.29728 2.31802 2.33794 2.35761 2.38477 2.40990 2.42183 2.43948 2.46317 2.47397 2.47736 2.48213 2.50010 2.51946 2.52682 2.52973 2.55332 2.55911 2.56314 2.57721 2.58697 2.60142 2.60307 2.62665 2.62817 2.64151 2.65764 2.66836 2.67231 2.67909 2.69411 2.70879 2.71340 2.72753 2.73639 2.74671 2.76207 2.77819 2.79204 2.80711 2.82065 2.84491 2.85164 2.85819 2.86927 2.88112 2.89199 2.91417 2.92607 2.93569 2.94517 2.95789 2.96694 3.00208 3.03973 3.05263 3.06408 3.08310 3.12322 3.16554 3.21001 3.25699 3.26211 3.27350 3.37297 3.38060 3.43395 3.44697 3.49493 3.58602 3.61158 3.65549 3.77508 3.80180 3.80690 3.81077 3.81473 3.82461 3.82787 3.83316 3.83671 3.93738 3.97601 3.99950 4.01952 4.13920 4.18631 4.23207 4.31594 4.42150 4.79619 5.07327 5.09594 5.11889 5.12828 5.14956 5.24840 5.26973 5.48918 5.77304 7.29370 7.94502 8.01448 13.98215 14.01491 14.15633 17.32127 17.38734 17.43246 17.48090 17.51170 17.52549 23.80008 23.81292 23.83766 23.84810 23.87375 23.89502 23.96790 23.97586 23.98951 35.49762 49.91646 49.94873 50.00864 163.42062 189.11601 189.21759 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 S S P O O O N 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 -0.111340 -0.101056 0.085950 -0.118031 -0.111947 -0.201598 0.050798 -0.255740 0.498002 -0.524985 -0.252842 -0.133048 -0.845392 -0.523749 -0.062446 -0.517300 0.225464 0.188317 0.234720 0.209108 0.214245 0.151255 0.145023 0.152734 0.178298 0.154794 0.141474 0.137299 0.161557 0.175986 0.180477 0.143999 0.151437 0.178536 -0.00000 -6.06873766e-01 -3.17058055e-01 -5.71005363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5425 -0.8059 -1.4514 2.2661 -107.7299 -112.6104 -135.8595 -0.1644 -8.7029 -6.1428 11.0034 6.1229 -17.1263 -0.1644 -8.7029 -6.1428 -37.2599 35.3164 -21.7029 0.6504 -11.5029 17.4223 4.0170 -11.4336 -10.6422 8.7612 -3215.2064 -1673.1265 -1346.1559 23.2009 -80.8001 -0.9496 -24.1183 -15.8521 -31.7646 -842.4971 -780.9108 -512.8525 -8.4843 -5.8785 10.5388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1772.349867 5.73E-9 2.752E-6 6.5883488,5.2422338,-11.8305826,0.1080588,9.014894,-0.9597534 C01 [X(C9H18N1O3P1S2)] -0.7078621 0.1108905 0.5305688 -0.000007579 -0.000008625 -0.000008182 -0.000002934 0.000000856 -0.000001717 0.000007945 0.000014066 -0.000005217 0.000003067 0.000000768 0.000004140 -0.000000402 -0.000004042 -0.000001065 0.000002755 0.000000698 0.000003370 -0.000002116 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0.000000320 0.000000254 -0.000000151 -0.000000236 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4058,1.3598,-1.1144;-3.2713,.0179,1.0137;.3915,-.4552,-1.2686;1.164,-1.3973,-.2423;.2285,-.8925,-2.6744;-.759,-.5295,1.7084;-1.1898,-.2798,-.5667;-2.2505,.2644,-1.4373;1.46,1.642,.7493;-3.5811,-.1096,-.7903;2.8875,2.0338,1.1486;-1.5059,-.3097,.7861;.4193,2.6885,1.138;3.9075,.9007,1.0201;.7401,-2.755,.0855;1.3795,-3.1133,1.4086;-2.1475,-.163,-2.4334;-2.1428,1.3525,-1.5047;1.2112,.6848,1.2059;-4.3772,.5741,-1.0816;-3.8717,-1.1331,-1.0307;3.2077,2.9066,.5672;2.8409,2.366,2.193;.4149,2.8126,2.2255;-.5843,2.3886,.8318;.641,3.6575,.6822;4.8957,1.2285,1.3526;3.611,.0418,1.629;3.9917,.5595,-.0138;-.3501,-2.7874,.1505;1.0668,-3.4072,-.7277;1.1098,-4.1367,1.684;2.4674,-3.0483,1.3376;1.0283,-2.4325,2.1848; Gaussian 16 GINC-DEPAZ11 ALCAMI Optimization Fosthiazate CONF318 gas EM64L-G16RevC.01 96 C1[X(C9H18NO3PS2)] 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4058,1.3598,-1.1144;-3.2713,.0179,1.0137;.3915,-.4552,-1.2686;1.164,-1.3973,-.2423;.2285,-.8925,-2.6744;-.759,-.5295,1.7084;-1.1898,-.2798,-.5667;-2.2505,.2644,-1.4373;1.46,1.642,.7493;-3.5811,-.1096,-.7903;2.8875,2.0338,1.1486;-1.5059,-.3097,.7861;.4193,2.6885,1.138;3.9075,.9007,1.0201;.7401,-2.755,.0855;1.3795,-3.1133,1.4086;-2.1475,-.163,-2.4334;-2.1428,1.3525,-1.5047;1.2112,.6848,1.2059;-4.3772,.5741,-1.0816;-3.8717,-1.1331,-1.0307;3.2077,2.9066,.5672;2.8409,2.366,2.193;.4149,2.8126,2.2255;-.5843,2.3886,.8318;.641,3.6575,.6822;4.8957,1.2285,1.3526;3.611,.0418,1.629;3.9917,.5595,-.0138;-.3501,-2.7874,.1505;1.0668,-3.4072,-.7277;1.1098,-4.1367,1.684;2.4674,-3.0483,1.3376;1.0283,-2.4325,2.1848; Optimization Fosthiazate CONF318 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 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (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 1 1 2 2 3 3 3 4 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 3 9 10 12 4 5 7 15 12 8 12 10 17 18 11 13 19 20 21 14 22 23 24 25 26 27 28 29 16 30 31 32 33 34 2.0849 1.8857 1.8348 1.8099 1.593 1.4812 1.739 1.4596 1.207 1.4762 1.3895 1.526 1.0888 1.0955 1.5332 1.5262 1.0893 1.0891 1.0908 1.53 1.0965 1.0969 1.0946 1.0913 1.0935 1.093 1.0938 1.0919 1.5125 1.0926 1.0924 1.0937 1.0921 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 10 1 1 1 4 4 5 3 3 3 8 7 7 7 10 10 17 1 1 1 11 11 13 2 2 2 8 8 20 9 9 9 14 14 22 2 2 6 9 9 9 24 24 25 11 11 11 27 27 28 4 4 4 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 12 4 5 7 5 7 7 15 8 12 12 10 17 18 17 18 18 11 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 102.5552 91.6309 103.3721 112.3813 108.9471 119.3564 103.9198 108.2264 123.6372 116.9055 126.703 114.748 106.6258 109.0813 109.3768 111.9746 110.8075 108.9174 108.808 109.5585 106.0319 113.161 109.1484 109.8792 104.6334 110.0502 109.0821 111.7253 111.6384 109.5857 114.1777 109.7079 106.6067 110.5047 109.4244 106.0324 122.7161 109.9027 127.377 109.4843 111.5458 111.3004 107.8284 108.3267 108.2374 110.7991 110.7359 111.243 108.1305 108.181 107.6222 107.0962 109.3121 107.5309 111.2734 112.5398 108.9662 109.7392 110.5008 109.7935 108.5174 108.9957 109.263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 3 3 3 12 12 12 10 10 1 5 7 1 1 4 4 5 5 3 3 3 3 3 3 12 12 12 3 3 8 8 7 7 7 17 17 17 18 18 18 1 1 1 13 13 13 19 19 19 1 1 1 11 11 11 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 3 3 3 9 9 9 10 10 10 12 12 4 4 4 7 7 7 7 7 7 15 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 5 7 11 13 19 8 20 21 6 7 15 15 15 8 12 8 12 8 12 16 30 31 10 17 18 10 17 18 2 6 2 6 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 -49.8403 -179.8445 60.2219 132.5307 -103.279 15.2464 -26.3595 -146.5278 93.2175 -169.8001 9.511 174.5534 -59.8023 60.8026 84.922 -79.6164 -165.3835 30.0781 -37.5503 157.9113 -159.59 -38.9259 79.2293 161.3885 40.2895 -78.7432 -32.224 -153.323 87.6443 176.6013 -4.1281 11.7769 -168.9526 36.2328 155.276 -81.6121 155.4676 -85.4892 37.6227 -82.7068 36.3365 159.4483 -69.192 55.4658 169.8571 168.7785 -66.5636 47.8277 46.0915 170.7493 -74.8594 177.0106 57.745 -63.2577 -61.3807 179.3536 58.3509 60.8995 -58.3662 -179.3688 -177.9104 -57.9278 61.7076 57.8571 177.8396 -62.525 -58.5366 61.446 -178.9187 -178.5494 -58.9193 61.6707 62.0407 -178.3292 -57.7392 -60.5892 59.0409 179.6309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00181 0.00213 0.00278 0.00288 0.00325 0.00414 0.00441 0.00535 0.00781 0.01034 0.01427 0.02305 0.03533 0.03574 0.03732 0.03910 0.04239 0.04351 0.04423 0.04437 0.04523 0.04535 0.04590 0.04601 0.04612 0.04714 0.05268 0.05765 0.06439 0.06823 0.07348 0.07553 0.08488 0.08870 0.09515 0.09683 0.10271 0.10609 0.10768 0.11417 0.12249 0.12290 0.12306 0.12489 0.12643 0.13528 0.13637 0.13853 0.14083 0.14444 0.15220 0.15658 0.16183 0.16383 0.16714 0.17324 0.17696 0.18977 0.20380 0.20615 0.21742 0.22537 0.23595 0.24174 0.25198 0.27932 0.28449 0.29036 0.29476 0.29670 0.31253 0.31466 0.31600 0.32117 0.33053 0.33081 0.33146 0.33208 0.33323 0.33493 0.33532 0.33575 0.33618 0.33809 0.33880 0.34288 0.34318 0.34449 0.34487 0.34756 0.34884 0.38138 0.40215 0.49114 0.61968 0.83088 Angle between quadratic step and forces= 73.73 degrees. 1 2 0.00049479 0.00000009 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.93986 3.56348 3.46725 3.42026 3.01030 2.79906 3.28624 2.75833 2.28090 2.78965 2.62581 2.88381 2.05759 2.07029 2.89732 2.88403 2.05848 2.05811 2.06137 2.89126 2.07218 2.07289 2.06844 2.06232 2.06650 2.06541 2.06694 2.06347 2.85822 2.06468 2.06436 2.06671 2.06386 2.06085 1.78993 1.59926 1.80418 1.96142 1.90149 2.08316 1.81374 1.88891 2.15788 2.04039 2.21138 2.00273 1.86097 1.90383 1.90898 1.95433 1.93396 1.90097 1.89906 1.91216 1.85061 1.97503 1.90500 1.91775 1.82620 1.92074 1.90384 1.94998 1.94846 1.91263 1.99278 1.91476 1.86064 1.92867 1.90982 1.85061 2.14180 1.91816 2.22315 1.91086 1.94684 1.94256 1.88196 1.89066 1.88910 1.93381 1.93271 1.94156 1.88723 1.88811 1.87836 1.86918 1.90786 1.87677 1.94209 1.96419 1.90182 1.91531 1.92860 1.91626 1.89399 1.90233 1.90700 -0.86988 -3.13888 1.05107 2.31310 -1.80256 0.26610 -0.46006 -2.55739 1.62695 -2.96357 0.16600 3.04653 -1.04375 1.06121 1.48217 -1.38957 -2.88649 0.52496 -0.65538 2.75607 -2.78537 -0.67938 1.38281 2.81676 0.70319 -1.37433 -0.56241 -2.67599 1.52968 3.08227 -0.07205 0.20554 -2.94878 0.63238 2.71008 -1.42440 2.71342 -1.49207 0.65664 -1.44351 0.63419 2.78290 -1.20763 0.96806 2.96457 2.94574 -1.16175 0.83475 0.80445 2.98014 -1.30654 3.08942 1.00784 -1.10406 -1.07130 3.13031 1.01842 1.06290 -1.01868 -3.13058 -3.10512 -1.01103 1.07700 1.00980 3.10389 -1.09127 -1.02166 1.07243 -3.12272 -3.11628 -1.02834 1.07636 1.08281 -3.11243 -1.00774 -1.05748 1.03046 3.13515 -0.00001 0.00001 -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 -0.00001 -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 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 0.00000 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 0.00000 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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-0.00001 0.00000 -0.00025 -0.00026 -0.00029 0.00025 0.00026 0.00027 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00032 0.00040 0.00041 -0.00030 -0.00045 -0.00029 -0.00045 -0.00033 -0.00049 -0.00023 -0.00023 -0.00024 -0.00014 -0.00014 -0.00014 0.00001 0.00001 0.00001 0.00013 0.00018 -0.00002 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 -0.00008 0.00006 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 0.00000 0.00004 0.00006 -0.00009 -0.00004 -0.00002 0.00004 -0.00011 -0.00003 0.00006 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00025 -0.00026 -0.00029 0.00025 0.00026 0.00027 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00032 0.00040 0.00041 -0.00030 -0.00045 -0.00029 -0.00045 -0.00033 -0.00049 -0.00023 -0.00023 -0.00024 -0.00014 -0.00014 -0.00014 0.00001 0.00001 0.00001 0.00013 0.00018 -0.00002 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 3.93979 3.56354 3.46723 3.42029 3.01032 2.79906 3.28627 2.75836 2.28091 2.78964 2.62580 2.88381 2.05760 2.07029 2.89732 2.88402 2.05848 2.05811 2.06137 2.89126 2.07218 2.07289 2.06844 2.06232 2.06650 2.06541 2.06694 2.06348 2.85822 2.06468 2.06436 2.06671 2.06386 2.06085 1.78983 1.59926 1.80423 1.96148 1.90139 2.08312 1.81373 1.88895 2.15776 2.04035 2.21145 2.00273 1.86098 1.90383 1.90898 1.95431 1.93396 1.90097 1.89906 1.91216 1.85060 1.97504 1.90498 1.91777 1.82619 1.92075 1.90386 1.94997 1.94845 1.91262 1.99278 1.91476 1.86063 1.92868 1.90982 1.85061 2.14179 1.91815 2.22317 1.91086 1.94685 1.94256 1.88196 1.89066 1.88909 1.93381 1.93271 1.94156 1.88724 1.88811 1.87836 1.86918 1.90785 1.87676 1.94209 1.96420 1.90182 1.91530 1.92862 1.91625 1.89398 1.90233 1.90700 -0.87013 -3.13914 1.05078 2.31334 -1.80230 0.26637 -0.46007 -2.55740 1.62694 -2.96360 0.16601 3.04685 -1.04335 1.06162 1.48187 -1.39002 -2.88678 0.52451 -0.65571 2.75558 -2.78560 -0.67962 1.38258 2.81662 0.70305 -1.37446 -0.56241 -2.67598 1.52969 3.08241 -0.07187 0.20553 -2.94875 0.63239 2.71009 -1.42440 2.71343 -1.49205 0.65664 -1.44350 0.63420 2.78289 -1.20761 0.96809 2.96459 2.94576 -1.16173 0.83477 0.80445 2.98015 -1.30654 3.08938 1.00780 -1.10409 -1.07133 3.13028 1.01838 1.06286 -1.01872 -3.13061 -3.10514 -1.01105 1.07698 1.00977 3.10386 -1.09129 -1.02168 1.07241 -3.12275 -3.11637 -1.02843 1.07627 1.08272 -3.11252 -1.00782 -1.05758 1.03036 3.13507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001514 0.000495 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.300178e-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 1 1 2 2 3 3 3 4 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 3 9 10 12 4 5 7 15 12 8 12 10 17 18 11 13 19 20 21 14 22 23 24 25 26 27 28 29 16 30 31 32 33 34 2.0849 1.8857 1.8348 1.8099 1.593 1.4812 1.739 1.4596 1.207 1.4762 1.3895 1.526 1.0888 1.0955 1.5332 1.5262 1.0893 1.0891 1.0908 1.53 1.0965 1.0969 1.0946 1.0913 1.0935 1.093 1.0938 1.0919 1.5125 1.0926 1.0924 1.0937 1.0921 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 10 1 1 1 4 4 5 3 3 3 8 7 7 7 10 10 17 1 1 1 11 11 13 2 2 2 8 8 20 9 9 9 14 14 22 2 2 6 9 9 9 24 24 25 11 11 11 27 27 28 4 4 4 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 12 4 5 7 5 7 7 15 8 12 12 10 17 18 17 18 18 11 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 102.5552 91.6309 103.3721 112.3813 108.9471 119.3564 103.9198 108.2264 123.6372 116.9055 126.703 114.748 106.6258 109.0813 109.3768 111.9746 110.8075 108.9174 108.808 109.5585 106.0319 113.161 109.1484 109.8792 104.6334 110.0502 109.0821 111.7253 111.6384 109.5857 114.1777 109.7079 106.6067 110.5047 109.4244 106.0324 122.7161 109.9027 127.377 109.4843 111.5458 111.3004 107.8284 108.3267 108.2374 110.7991 110.7359 111.243 108.1305 108.181 107.6222 107.0962 109.3121 107.5309 111.2734 112.5398 108.9662 109.7392 110.5008 109.7935 108.5174 108.9957 109.263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 3 3 3 12 12 12 10 10 1 5 7 1 1 4 4 5 5 3 3 3 3 3 3 12 12 12 3 3 8 8 7 7 7 17 17 17 18 18 18 1 1 1 13 13 13 19 19 19 1 1 1 11 11 11 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 3 3 3 9 9 9 10 10 10 12 12 4 4 4 7 7 7 7 7 7 15 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 4 5 7 11 13 19 8 20 21 6 7 15 15 15 8 12 8 12 8 12 16 30 31 10 17 18 10 17 18 2 6 2 6 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 -49.8403 -179.8445 60.2219 132.5307 -103.279 15.2464 -26.3595 -146.5278 93.2175 -169.8001 9.511 174.5534 -59.8023 60.8026 84.922 -79.6164 -165.3835 30.0781 -37.5503 157.9113 -159.59 -38.9259 79.2293 161.3885 40.2895 -78.7432 -32.224 -153.323 87.6443 176.6013 -4.1281 11.7769 -168.9526 36.2328 155.276 -81.6121 155.4676 -85.4892 37.6227 -82.7068 36.3365 159.4483 -69.192 55.4658 169.8571 168.7785 -66.5636 47.8277 46.0915 170.7493 -74.8594 177.0106 57.745 -63.2577 -61.3807 179.3536 58.3509 60.8995 -58.3662 -179.3688 -177.9104 -57.9278 61.7076 57.8571 177.8396 -62.525 -58.5366 61.446 -178.9187 -178.5494 -58.9193 61.6707 62.0407 -178.3292 -57.7392 -60.5892 59.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 484 A 484 762 500 75 75 1708.3954020907 34 34 34 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 -0.0424934897 0.000000 5.310821 0.000000 2.084886 4.341577 0.000000 2.901818 4.822101 1.592981 0.000000 2.982017 5.165197 1.481199 2.654243 0.000000 4.027882 2.663478 3.192469 2.873381 4.507278 0.000000 3.118548 2.630373 1.739006 2.625748 2.613309 2.328921 0.000000 3.830514 2.666461 2.743490 3.980992 3.002374 3.570744 1.476218 0.000000 1.885713 5.009263 3.100311 3.210669 4.434171 3.249481 3.527938 4.521800 0.000000 5.208927 1.834792 4.016208 4.947174 4.321523 3.792610 2.407730 1.526046 5.554308 0.000000 2.787621 6.481716 4.274101 4.083811 5.499887 4.492269 4.991890 6.018019 1.533198 7.084857 0.000000 3.857067 1.809923 2.800587 3.060889 3.914407 1.207003 1.389518 2.413997 3.550616 2.613677 4.992496 0.000000 2.794989 4.557203 3.959232 4.376486 5.233946 3.474063 3.782295 4.431288 1.526164 5.248834 2.553531 3.580399 0.000000 3.320391 7.232849 4.408890 3.794844 5.513564 4.928980 5.467473 6.660639 2.571590 7.770197 1.529990 5.551949 3.921392 0.000000 4.337569 4.964030 2.691498 1.459647 3.368616 3.135876 3.205672 4.514319 4.504749 5.141735 5.354849 3.393327 5.553579 4.926465 0.000000 5.135574 5.620491 3.899808 2.390875 4.788204 3.367294 4.304789 5.716999 4.801440 6.201938 5.369731 4.070974 5.886880 4.759566 1.512506 0.000000 4.084689 3.630187 2.808735 4.158238 2.497132 4.383733 2.101353 1.088830 5.138250 2.181261 6.558037 3.286109 5.241610 7.051294 4.626205 5.992060 0.000000 3.569991 3.065489 3.121933 4.482219 3.468597 3.972542 2.110117 1.095548 4.259596 2.171827 5.727795 2.901105 3.915744 6.571459 5.264161 6.390364 1.777426 0.000000 2.424266 4.535926 2.845109 2.536680 4.302325 2.368272 3.136418 4.375666 1.089301 5.251801 2.152422 2.923672 2.155539 2.711260 3.648238 3.807211 5.024359 4.363745 0.000000 5.836278 2.433679 4.882188 5.941094 5.089250 4.700431 3.339781 2.178390 6.210149 1.089103 7.738276 3.537528 5.692494 8.553375 6.215442 7.275803 2.709664 2.403722 6.039510 0.000000 5.837245 2.421779 4.323343 5.103923 4.423896 4.190028 2.852386 2.178625 6.268691 1.090831 7.775937 3.094505 6.141714 8.298038 5.014468 6.119326 2.425166 3.064655 5.843213 1.781166 0.000000 2.909900 7.107873 4.754297 4.832817 5.815272 5.370662 5.547714 6.386846 2.164952 7.551671 1.096548 5.710584 2.854566 2.172242 6.194825 6.347419 6.863298 5.944399 3.054576 8.105010 8.306082 0.000000 3.743081 6.653034 5.093238 4.785890 6.413540 4.645149 5.555354 6.596795 2.124913 7.501287 1.096924 5.294601 2.661011 2.158790 5.922777 5.724762 7.258322 6.287834 2.540957 8.126209 8.227664 1.752158 0.000000 3.774590 4.781911 4.784138 4.937053 6.145833 3.579773 4.464742 5.197464 2.154447 5.796668 2.807109 3.938247 1.094570 4.160102 5.973548 6.059150 6.093062 4.752681 2.490200 6.237997 6.674298 3.249404 2.466967 0.000000 2.967674 3.587902 3.667658 4.306264 4.870321 3.051924 3.072904 3.526660 2.177960 4.225204 3.504254 2.851691 1.091331 4.735585 5.363573 5.870253 4.428993 2.993601 2.503363 4.619519 5.165097 3.836420 3.685843 1.766507 0.000000 3.015390 5.353715 4.558806 5.165242 5.669199 4.532526 4.518156 4.936219 2.176586 5.846747 2.810833 4.512020 1.093547 4.287697 6.440992 6.849550 5.663833 4.224319 3.071846 6.148260 6.800597 2.676809 2.964816 1.773884 1.770261 0.000000 4.275799 8.263166 5.476572 4.833599 6.519032 5.932292 6.556777 7.731808 3.512691 8.845184 2.173256 6.608092 4.713328 1.092969 5.894313 5.587265 8.116439 7.597326 3.727251 9.609409 9.387445 2.506455 2.494457 4.832053 5.625636 4.944925 0.000000 3.758481 6.909791 4.359848 3.400097 5.552803 4.407864 5.288855 6.618833 2.821591 7.589567 2.173073 5.197745 4.175241 1.093780 4.295008 3.870777 7.050236 6.681621 2.520211 8.452386 8.027793 3.081764 2.512505 4.271745 4.872758 4.773957 1.770580 0.000000 2.922053 7.355280 3.945298 3.446331 4.832065 5.169209 5.278052 6.409244 2.857187 7.641800 2.178039 5.623051 4.315178 1.091944 4.644286 4.726142 6.638250 6.362637 3.038802 8.436789 8.107526 2.541855 3.075279 4.783719 5.000060 4.616190 1.769657 1.764043 0.000000 4.677802 4.141017 2.828900 2.092637 3.450344 2.773491 2.739924 3.930073 4.822280 4.300531 5.892532 2.806899 5.617123 5.699552 1.092579 2.163456 4.098108 4.805399 3.950650 5.388411 4.066125 6.727078 6.396174 6.020816 5.225877 6.542271 6.714939 5.087324 5.484531 0.000000 4.794601 5.795048 3.076118 2.069914 3.288736 4.189137 3.859860 4.998820 5.275444 5.699177 6.036523 4.301693 6.407570 5.448095 1.092411 2.178934 4.875044 5.793073 4.528120 6.753736 5.445352 6.791515 6.708708 6.916029 6.224903 7.216573 6.362171 4.891086 4.979922 1.778460 0.000000 6.174981 6.074926 4.773629 3.349344 5.504300 4.062652 5.022929 6.356426 5.864328 6.659180 6.443785 4.721709 6.881755 5.800282 2.145020 1.093656 6.584408 7.132985 4.846272 7.742638 6.419301 7.433555 6.748382 7.004927 6.795340 7.872336 6.574805 4.870249 5.765668 2.510791 2.520013 0.000000 5.154690 6.514546 4.222070 2.630740 5.075077 4.109906 4.966494 6.397866 4.833262 7.053228 5.102982 4.857082 6.094711 4.215386 2.153487 1.092147 6.621439 6.978543 3.941042 8.113170 7.032872 6.050087 5.494155 6.273057 6.255342 6.980957 4.918130 3.307857 4.143285 3.068515 2.521109 1.774135 0.000000 5.040706 5.085516 4.030043 2.642149 5.159737 2.653800 4.138187 5.580604 4.341528 5.957614 4.947560 3.589536 5.262242 4.555935 2.143387 1.090556 6.046861 6.163982 3.272545 6.994911 6.003169 5.989424 5.129415 5.280980 5.260639 6.284587 5.390008 3.619625 4.750594 2.482833 3.071494 1.778154 1.779877 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4974,-.9092,1.371;-3.1054,-.8624,-1.2781;.1058,.6369,1.2298;.7623,1.6276,.169;-.2961,1.1569,2.5572;-.7103,.1688,-1.8209;-1.3168,.0443,.4242;-2.3221,-.6401,1.261;1.8089,-1.3466,-.4366;-3.6254,-.6383,.4671;3.3215,-1.4427,-.6683;-1.4862,-.1256,-.9444;1.0652,-2.6325,-.7867;4.0542,-.102,-.5876;.0934,2.8177,-.3475;.7778,3.1843,-1.6456;-2.42,-.1085,2.2062;-1.9906,-1.6647,1.4625;1.4101,-.5176,-1.0198;-4.2822,-1.4531,.7686;-4.1533,.3115,.5628;3.7583,-2.1621,.0346;3.4588,-1.8739,-1.6676;1.2033,-2.8565,-1.8491;-.0062,-2.5389,-.6014;1.4403,-3.4793,-.2052;5.1194,-.2287,-.797;3.6464,.6066,-1.3142;3.9526,.3453,.4033;-.9649,2.5974,-.5059;.1838,3.6005,.4091;.3252,4.09,-2.0589;1.8404,3.3731,-1.4777;.666,2.3718,-2.3643; 0.4988945 0.3091858 0.2837229 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= 484 RedAO= T EigKep= 1.14D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 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= 496 496 496 496 496 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1772.34986699493 -1772.34986699 1 1.768057590420e+03 -7.603471725798e+03 2.354711359782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415067925 LenY= 1414817425 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.22% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 1.61D+02 3.07D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 3.40D+01 9.56D-01. 102 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 4.53D-01 1.11D-01. 102 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 2.10D-03 5.44D-03. 102 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 6.52D-06 1.80D-04. 86 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 8.54D-09 7.93D-06. 22 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 9.28D-12 3.04D-07. 3 vectors produced by pass 7 Test12= 3.07D-14 1.00D-09 XBig12= 1.12D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 621 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.535 1.917 172.348 -4.908 2.775 172.201 278.891 0.394 248.160 -12.014 7.748 286.325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41478.600S Wed Sep 4 21:23:07 2024 -88.87516 -88.85844 -77.18839 -19.16480 -19.12784 -19.09416 -14.37082 -10.32412 -10.24487 -10.23939 -10.23171 -10.21729 -10.18008 -10.17253 -10.17067 -10.15966 -7.96180 -7.94553 -6.67098 -5.92526 -5.92195 -5.91589 -5.90912 -5.90548 -5.89961 -4.83346 -4.83248 -4.83123 -1.08790 -1.07229 -0.99378 -0.96027 -0.83517 -0.82172 -0.78325 -0.75318 -0.75031 -0.72524 -0.65855 -0.64510 -0.63910 -0.62576 -0.58045 -0.56060 -0.52845 -0.51798 -0.50485 -0.49496 -0.47009 -0.45987 -0.45098 -0.44589 -0.44088 -0.43889 -0.43481 -0.42668 -0.42059 -0.41396 -0.40092 -0.39193 -0.38556 -0.38496 -0.36498 -0.36090 -0.35562 -0.35264 -0.34701 -0.33673 -0.32742 -0.31064 -0.30417 -0.29914 -0.28630 -0.26927 -0.25827 -0.02951 -0.01995 -0.00777 -0.00139 0.00483 0.00734 0.01478 0.01604 0.02131 0.02351 0.03081 0.03832 0.03930 0.04200 0.05223 0.05655 0.05840 0.06197 0.06539 0.06747 0.07058 0.07372 0.07843 0.08273 0.08522 0.08608 0.09131 0.09587 0.09854 0.10079 0.10499 0.10762 0.11227 0.11353 0.11790 0.12141 0.12459 0.12936 0.12992 0.13282 0.13684 0.14196 0.14355 0.15285 0.15594 0.16234 0.16589 0.16864 0.17538 0.17676 0.17893 0.18144 0.18308 0.18647 0.18923 0.19509 0.19794 0.19924 0.20227 0.20457 0.21327 0.21839 0.22208 0.22528 0.22826 0.23005 0.23480 0.24217 0.24324 0.24881 0.25239 0.25927 0.26314 0.26987 0.27063 0.27657 0.28259 0.28990 0.29555 0.29800 0.30461 0.30539 0.30810 0.31024 0.31679 0.32325 0.33161 0.33682 0.33981 0.34202 0.34999 0.35127 0.35273 0.35915 0.36329 0.36900 0.37783 0.38110 0.38635 0.39185 0.39586 0.40457 0.40791 0.41625 0.42176 0.43392 0.43884 0.44837 0.45820 0.46228 0.46895 0.47402 0.49062 0.50037 0.51146 0.52541 0.53572 0.54096 0.54800 0.55181 0.55353 0.56393 0.56878 0.57480 0.57951 0.59147 0.59726 0.60484 0.61676 0.62848 0.63627 0.64281 0.65400 0.65897 0.66366 0.67094 0.67788 0.68425 0.68694 0.69198 0.69679 0.69816 0.70336 0.70812 0.71611 0.72596 0.72786 0.74136 0.74706 0.75253 0.75626 0.77225 0.77769 0.78218 0.79267 0.80206 0.81277 0.83837 0.84479 0.85660 0.85965 0.87181 0.88509 0.88941 0.89938 0.90999 0.92557 0.94141 0.94759 0.96356 0.96949 0.98681 0.99489 1.00681 1.02053 1.03137 1.04894 1.05067 1.05705 1.07143 1.07912 1.09756 1.10066 1.11519 1.12129 1.12680 1.15220 1.16807 1.17803 1.20853 1.21428 1.22022 1.23275 1.24477 1.26087 1.27026 1.28635 1.29179 1.31190 1.32744 1.35446 1.36927 1.38294 1.38982 1.40091 1.42226 1.42915 1.45398 1.46584 1.46985 1.49185 1.50961 1.52047 1.53568 1.54105 1.54844 1.55090 1.55986 1.56662 1.57204 1.57925 1.58316 1.58780 1.59456 1.60236 1.60633 1.61413 1.62150 1.62752 1.63382 1.64570 1.64906 1.65468 1.66685 1.68019 1.68329 1.69340 1.70850 1.71533 1.73507 1.74254 1.76205 1.76517 1.76863 1.77293 1.77392 1.78563 1.80792 1.81585 1.82826 1.83595 1.85675 1.86139 1.86779 1.87537 1.88090 1.91486 1.93112 1.93463 1.95324 1.97211 1.99092 2.00253 2.02301 2.04384 2.05886 2.07693 2.08930 2.09505 2.10617 2.11757 2.13287 2.15776 2.17261 2.18153 2.18578 2.20492 2.21367 2.23170 2.25600 2.28323 2.29728 2.31802 2.33794 2.35761 2.38477 2.40990 2.42183 2.43948 2.46317 2.47397 2.47736 2.48213 2.50010 2.51946 2.52682 2.52973 2.55332 2.55911 2.56314 2.57721 2.58697 2.60142 2.60307 2.62665 2.62817 2.64151 2.65764 2.66836 2.67231 2.67909 2.69411 2.70879 2.71340 2.72753 2.73639 2.74671 2.76207 2.77819 2.79204 2.80711 2.82065 2.84491 2.85163 2.85819 2.86927 2.88112 2.89199 2.91417 2.92607 2.93569 2.94517 2.95789 2.96694 3.00208 3.03973 3.05263 3.06408 3.08310 3.12322 3.16554 3.21001 3.25699 3.26211 3.27350 3.37297 3.38060 3.43395 3.44697 3.49493 3.58602 3.61158 3.65549 3.77508 3.80180 3.80690 3.81077 3.81473 3.82461 3.82787 3.83316 3.83671 3.93738 3.97601 3.99950 4.01952 4.13920 4.18631 4.23207 4.31594 4.42150 4.79619 5.07327 5.09594 5.11889 5.12828 5.14956 5.24840 5.26973 5.48918 5.77304 7.29370 7.94502 8.01448 13.98215 14.01491 14.15633 17.32127 17.38734 17.43246 17.48090 17.51171 17.52549 23.80008 23.81292 23.83766 23.84810 23.87375 23.89502 23.96790 23.97586 23.98951 35.49762 49.91646 49.94873 50.00864 163.42062 189.11601 189.21759 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 S S P O O O N 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 -0.111339 -0.101056 0.085950 -0.118031 -0.111947 -0.201599 0.050799 -0.255740 0.498002 -0.524985 -0.252842 -0.133048 -0.845392 -0.523749 -0.062447 -0.517300 0.225464 0.188317 0.234720 0.209108 0.214245 0.151255 0.145023 0.152734 0.178298 0.154794 0.141474 0.137299 0.161557 0.175986 0.180477 0.143999 0.151437 0.178536 -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 16 S S P O O O N C C C C C C C C C -0.111339 -0.101056 0.085950 -0.118031 -0.111947 -0.201599 0.050799 0.158041 0.732722 -0.101631 0.043436 -0.133048 -0.359566 -0.083418 0.294017 -0.043329 -0.00000 -6.06876171e-01 -3.17059131e-01 -5.71002946e-01 2.04535125e+02 1.91651015e+00 1.72347795e+02 -4.90767803e+00 2.77542568e+00 1.72201374e+02 -0.0014 -0.0007 0.0013 3.9478 4.7469 5.4755 19.8608 37.3660 42.9160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8407 37.3645 42.9129 64.1521 67.8568 78.4723 109.8522 121.2151 134.3524 156.9299 178.5854 204.5689 213.7148 241.0539 252.2029 261.2457 264.6842 287.9764 306.7314 320.8713 333.6316 347.9330 381.7978 426.0084 439.9830 467.0460 480.2385 502.4877 580.9977 610.0971 667.3246 680.4692 710.4258 768.6117 803.6971 809.5608 824.1337 851.5106 900.1846 970.6815 981.1807 986.5420 1016.5454 1032.6082 1033.1870 1039.2615 1102.8655 1111.5918 1122.1508 1122.7453 1157.1933 1175.7399 1177.0641 1206.4010 1250.0478 1255.1724 1277.8911 1308.4118 1322.2091 1323.9228 1342.3323 1394.1722 1396.1285 1400.7500 1419.6505 1422.0970 1426.0420 1482.6313 1485.2598 1487.5225 1492.8684 1496.6414 1499.3411 1504.2457 1507.5626 1517.1785 1521.9195 1755.2751 3006.9033 3023.3217 3025.2658 3027.8166 3036.0598 3036.5904 3047.6610 3066.6829 3083.0022 3090.2151 3090.5034 3102.8288 3104.2163 3104.8984 3116.7715 3121.8498 3129.9927 3131.8805 4.2563 4.0329 4.0423 4.8245 2.9343 3.6510 2.0485 2.9568 2.9000 5.0592 4.0426 2.9400 2.5819 1.6140 1.2286 1.7674 2.2651 4.3958 4.7696 3.4426 3.6763 3.1704 5.5296 4.8589 11.2091 3.1763 10.2957 5.3331 6.1444 5.3566 10.6026 7.1840 3.0484 4.0842 5.0577 1.2873 1.1007 2.0323 1.7772 3.0759 1.4971 2.6016 1.3690 2.5903 2.4908 1.9945 1.7424 2.7287 2.2115 2.0131 3.2427 1.5408 2.0473 1.7526 1.2992 10.1170 1.2099 1.1157 1.2122 1.2435 1.2095 1.3772 1.2177 1.3973 1.2259 1.2296 1.3075 1.0377 1.0599 1.0917 1.0465 1.0480 1.0419 1.0493 1.0557 1.0835 1.0838 12.5358 1.0590 1.0373 1.0699 1.0397 1.0360 1.0972 1.0567 1.0598 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4058,1.3598,-1.1144;-3.2713,.0179,1.0137;.3915,-.4552,-1.2686;1.164,-1.3973,-.2423;.2285,-.8925,-2.6744;-.759,-.5295,1.7084;-1.1898,-.2798,-.5667;-2.2505,.2644,-1.4373;1.46,1.642,.7493;-3.5811,-.1096,-.7903;2.8875,2.0338,1.1486;-1.5059,-.3097,.7861;.4193,2.6885,1.138;3.9075,.9007,1.0201;.7401,-2.755,.0855;1.3795,-3.1133,1.4086;-2.1475,-.163,-2.4334;-2.1428,1.3525,-1.5047;1.2112,.6848,1.2059;-4.3772,.5741,-1.0816;-3.8717,-1.1331,-1.0307;3.2077,2.9066,.5672;2.8409,2.366,2.193;.4149,2.8126,2.2255;-.5843,2.3886,.8318;.641,3.6575,.6822;4.8957,1.2285,1.3526;3.611,.0418,1.629;3.9917,.5595,-.0138;-.3501,-2.7874,.1505;1.0668,-3.4072,-.7277;1.1098,-4.1367,1.684;2.4674,-3.0483,1.3376;1.0283,-2.4325,2.1848; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C9H18NO3PS2)] 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4058,1.3598,-1.1144;-3.2713,.0179,1.0137;.3915,-.4552,-1.2686;1.164,-1.3973,-.2423;.2285,-.8925,-2.6744;-.759,-.5295,1.7084;-1.1898,-.2798,-.5667;-2.2505,.2644,-1.4373;1.46,1.642,.7493;-3.5811,-.1096,-.7903;2.8875,2.0338,1.1486;-1.5059,-.3097,.7861;.4193,2.6885,1.138;3.9075,.9007,1.0201;.7401,-2.755,.0855;1.3795,-3.1133,1.4086;-2.1475,-.163,-2.4334;-2.1428,1.3525,-1.5047;1.2112,.6848,1.2059;-4.3772,.5741,-1.0816;-3.8717,-1.1331,-1.0307;3.2077,2.9066,.5672;2.8409,2.366,2.193;.4149,2.8126,2.2255;-.5843,2.3886,.8318;.641,3.6575,.6822;4.8957,1.2285,1.3526;3.611,.0418,1.629;3.9917,.5595,-.0138;-.3501,-2.7874,.1505;1.0668,-3.4072,-.7277;1.1098,-4.1367,1.684;2.4674,-3.0483,1.3376;1.0283,-2.4325,2.1848; 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 Fosthiazate CONF318 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 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 484 A 484 762 500 75 75 1708.3954020907 34 34 34 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 -0.0424934897 0.000000 5.310821 0.000000 2.084886 4.341577 0.000000 2.901818 4.822101 1.592981 0.000000 2.982017 5.165197 1.481199 2.654243 0.000000 4.027882 2.663478 3.192469 2.873381 4.507278 0.000000 3.118548 2.630373 1.739006 2.625748 2.613309 2.328921 0.000000 3.830514 2.666461 2.743490 3.980992 3.002374 3.570744 1.476218 0.000000 1.885713 5.009263 3.100311 3.210669 4.434171 3.249481 3.527938 4.521800 0.000000 5.208927 1.834792 4.016208 4.947174 4.321523 3.792610 2.407730 1.526046 5.554308 0.000000 2.787621 6.481716 4.274101 4.083811 5.499887 4.492269 4.991890 6.018019 1.533198 7.084857 0.000000 3.857067 1.809923 2.800587 3.060889 3.914407 1.207003 1.389518 2.413997 3.550616 2.613677 4.992496 0.000000 2.794989 4.557203 3.959232 4.376486 5.233946 3.474063 3.782295 4.431288 1.526164 5.248834 2.553531 3.580399 0.000000 3.320391 7.232849 4.408890 3.794844 5.513564 4.928980 5.467473 6.660639 2.571590 7.770197 1.529990 5.551949 3.921392 0.000000 4.337569 4.964030 2.691498 1.459647 3.368616 3.135876 3.205672 4.514319 4.504749 5.141735 5.354849 3.393327 5.553579 4.926465 0.000000 5.135574 5.620491 3.899808 2.390875 4.788204 3.367294 4.304789 5.716999 4.801440 6.201938 5.369731 4.070974 5.886880 4.759566 1.512506 0.000000 4.084689 3.630187 2.808735 4.158238 2.497132 4.383733 2.101353 1.088830 5.138250 2.181261 6.558037 3.286109 5.241610 7.051294 4.626205 5.992060 0.000000 3.569991 3.065489 3.121933 4.482219 3.468597 3.972542 2.110117 1.095548 4.259596 2.171827 5.727795 2.901105 3.915744 6.571459 5.264161 6.390364 1.777426 0.000000 2.424266 4.535926 2.845109 2.536680 4.302325 2.368272 3.136418 4.375666 1.089301 5.251801 2.152422 2.923672 2.155539 2.711260 3.648238 3.807211 5.024359 4.363745 0.000000 5.836278 2.433679 4.882188 5.941094 5.089250 4.700431 3.339781 2.178390 6.210149 1.089103 7.738276 3.537528 5.692494 8.553375 6.215442 7.275803 2.709664 2.403722 6.039510 0.000000 5.837245 2.421779 4.323343 5.103923 4.423896 4.190028 2.852386 2.178625 6.268691 1.090831 7.775937 3.094505 6.141714 8.298038 5.014468 6.119326 2.425166 3.064655 5.843213 1.781166 0.000000 2.909900 7.107873 4.754297 4.832817 5.815272 5.370662 5.547714 6.386846 2.164952 7.551671 1.096548 5.710584 2.854566 2.172242 6.194825 6.347419 6.863298 5.944399 3.054576 8.105010 8.306082 0.000000 3.743081 6.653034 5.093238 4.785890 6.413540 4.645149 5.555354 6.596795 2.124913 7.501287 1.096924 5.294601 2.661011 2.158790 5.922777 5.724762 7.258322 6.287834 2.540957 8.126209 8.227664 1.752158 0.000000 3.774590 4.781911 4.784138 4.937053 6.145833 3.579773 4.464742 5.197464 2.154447 5.796668 2.807109 3.938247 1.094570 4.160102 5.973548 6.059150 6.093062 4.752681 2.490200 6.237997 6.674298 3.249404 2.466967 0.000000 2.967674 3.587902 3.667658 4.306264 4.870321 3.051924 3.072904 3.526660 2.177960 4.225204 3.504254 2.851691 1.091331 4.735585 5.363573 5.870253 4.428993 2.993601 2.503363 4.619519 5.165097 3.836420 3.685843 1.766507 0.000000 3.015390 5.353715 4.558806 5.165242 5.669199 4.532526 4.518156 4.936219 2.176586 5.846747 2.810833 4.512020 1.093547 4.287697 6.440992 6.849550 5.663833 4.224319 3.071846 6.148260 6.800597 2.676809 2.964816 1.773884 1.770261 0.000000 4.275799 8.263166 5.476572 4.833599 6.519032 5.932292 6.556777 7.731808 3.512691 8.845184 2.173256 6.608092 4.713328 1.092969 5.894313 5.587265 8.116439 7.597326 3.727251 9.609409 9.387445 2.506455 2.494457 4.832053 5.625636 4.944925 0.000000 3.758481 6.909791 4.359848 3.400097 5.552803 4.407864 5.288855 6.618833 2.821591 7.589567 2.173073 5.197745 4.175241 1.093780 4.295008 3.870777 7.050236 6.681621 2.520211 8.452386 8.027793 3.081764 2.512505 4.271745 4.872758 4.773957 1.770580 0.000000 2.922053 7.355280 3.945298 3.446331 4.832065 5.169209 5.278052 6.409244 2.857187 7.641800 2.178039 5.623051 4.315178 1.091944 4.644286 4.726142 6.638250 6.362637 3.038802 8.436789 8.107526 2.541855 3.075279 4.783719 5.000060 4.616190 1.769657 1.764043 0.000000 4.677802 4.141017 2.828900 2.092637 3.450344 2.773491 2.739924 3.930073 4.822280 4.300531 5.892532 2.806899 5.617123 5.699552 1.092579 2.163456 4.098108 4.805399 3.950650 5.388411 4.066125 6.727078 6.396174 6.020816 5.225877 6.542271 6.714939 5.087324 5.484531 0.000000 4.794601 5.795048 3.076118 2.069914 3.288736 4.189137 3.859860 4.998820 5.275444 5.699177 6.036523 4.301693 6.407570 5.448095 1.092411 2.178934 4.875044 5.793073 4.528120 6.753736 5.445352 6.791515 6.708708 6.916029 6.224903 7.216573 6.362171 4.891086 4.979922 1.778460 0.000000 6.174981 6.074926 4.773629 3.349344 5.504300 4.062652 5.022929 6.356426 5.864328 6.659180 6.443785 4.721709 6.881755 5.800282 2.145020 1.093656 6.584408 7.132985 4.846272 7.742638 6.419301 7.433555 6.748382 7.004927 6.795340 7.872336 6.574805 4.870249 5.765668 2.510791 2.520013 0.000000 5.154690 6.514546 4.222070 2.630740 5.075077 4.109906 4.966494 6.397866 4.833262 7.053228 5.102982 4.857082 6.094711 4.215386 2.153487 1.092147 6.621439 6.978543 3.941042 8.113170 7.032872 6.050087 5.494155 6.273057 6.255342 6.980957 4.918130 3.307857 4.143285 3.068515 2.521109 1.774135 0.000000 5.040706 5.085516 4.030043 2.642149 5.159737 2.653800 4.138187 5.580604 4.341528 5.957614 4.947560 3.589536 5.262242 4.555935 2.143387 1.090556 6.046861 6.163982 3.272545 6.994911 6.003169 5.989424 5.129415 5.280980 5.260639 6.284587 5.390008 3.619625 4.750594 2.482833 3.071494 1.778154 1.779877 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4974,-.9092,1.371;-3.1054,-.8624,-1.2781;.1058,.6369,1.2298;.7623,1.6276,.169;-.2961,1.1569,2.5572;-.7103,.1688,-1.8209;-1.3168,.0443,.4242;-2.3221,-.6401,1.261;1.8089,-1.3466,-.4366;-3.6254,-.6383,.4671;3.3215,-1.4427,-.6683;-1.4862,-.1256,-.9444;1.0652,-2.6325,-.7867;4.0542,-.102,-.5876;.0934,2.8177,-.3475;.7778,3.1843,-1.6456;-2.42,-.1085,2.2062;-1.9906,-1.6647,1.4625;1.4101,-.5176,-1.0198;-4.2822,-1.4531,.7686;-4.1533,.3115,.5628;3.7583,-2.1621,.0346;3.4588,-1.8739,-1.6676;1.2033,-2.8565,-1.8491;-.0062,-2.5389,-.6014;1.4403,-3.4793,-.2052;5.1194,-.2287,-.797;3.6464,.6066,-1.3142;3.9526,.3453,.4033;-.9649,2.5974,-.5059;.1838,3.6005,.4091;.3252,4.09,-2.0589;1.8404,3.3731,-1.4777;.666,2.3718,-2.3643; 0.4988945 0.3091858 0.2837229 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= 484 RedAO= T EigKep= 1.14D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 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= 496 496 496 496 496 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1772.34986699490 -1772.34986699482 0.000000000083 -1772.34986699 2 1.768057589072e+03 -7.603471723984e+03 2.354711359316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415067925 LenY= 1414817425 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. PT553S Wed Sep 4 21:24:17 2024 -88.87516 -88.85844 -77.18839 -19.16480 -19.12784 -19.09416 -14.37082 -10.32412 -10.24487 -10.23939 -10.23171 -10.21729 -10.18008 -10.17253 -10.17067 -10.15966 -7.96180 -7.94553 -6.67098 -5.92526 -5.92195 -5.91589 -5.90912 -5.90548 -5.89961 -4.83346 -4.83248 -4.83123 -1.08790 -1.07229 -0.99378 -0.96027 -0.83517 -0.82172 -0.78325 -0.75318 -0.75031 -0.72524 -0.65855 -0.64510 -0.63910 -0.62576 -0.58045 -0.56060 -0.52845 -0.51798 -0.50485 -0.49496 -0.47009 -0.45987 -0.45098 -0.44589 -0.44088 -0.43889 -0.43481 -0.42668 -0.42059 -0.41396 -0.40092 -0.39193 -0.38556 -0.38496 -0.36498 -0.36090 -0.35562 -0.35264 -0.34701 -0.33673 -0.32742 -0.31064 -0.30417 -0.29914 -0.28630 -0.26927 -0.25827 -0.02951 -0.01995 -0.00777 -0.00139 0.00483 0.00734 0.01478 0.01604 0.02131 0.02351 0.03081 0.03832 0.03930 0.04200 0.05223 0.05655 0.05840 0.06197 0.06539 0.06747 0.07058 0.07372 0.07843 0.08273 0.08522 0.08608 0.09131 0.09587 0.09854 0.10079 0.10499 0.10762 0.11227 0.11353 0.11790 0.12141 0.12459 0.12936 0.12992 0.13282 0.13684 0.14196 0.14355 0.15285 0.15594 0.16234 0.16589 0.16864 0.17538 0.17676 0.17893 0.18144 0.18308 0.18647 0.18923 0.19509 0.19794 0.19924 0.20227 0.20457 0.21327 0.21839 0.22208 0.22528 0.22826 0.23005 0.23480 0.24217 0.24324 0.24881 0.25239 0.25927 0.26314 0.26987 0.27063 0.27657 0.28259 0.28990 0.29555 0.29800 0.30461 0.30539 0.30810 0.31024 0.31679 0.32325 0.33161 0.33682 0.33981 0.34202 0.34999 0.35127 0.35273 0.35915 0.36329 0.36900 0.37783 0.38110 0.38635 0.39185 0.39586 0.40457 0.40791 0.41625 0.42176 0.43392 0.43884 0.44837 0.45820 0.46228 0.46895 0.47402 0.49062 0.50037 0.51146 0.52541 0.53572 0.54096 0.54800 0.55181 0.55353 0.56393 0.56878 0.57480 0.57951 0.59147 0.59726 0.60484 0.61676 0.62848 0.63627 0.64281 0.65400 0.65897 0.66366 0.67094 0.67788 0.68425 0.68694 0.69198 0.69679 0.69816 0.70336 0.70812 0.71611 0.72596 0.72786 0.74136 0.74706 0.75253 0.75626 0.77225 0.77769 0.78218 0.79267 0.80206 0.81277 0.83837 0.84479 0.85660 0.85965 0.87181 0.88509 0.88941 0.89938 0.90999 0.92557 0.94141 0.94759 0.96356 0.96949 0.98681 0.99489 1.00681 1.02053 1.03137 1.04894 1.05067 1.05705 1.07143 1.07912 1.09756 1.10066 1.11519 1.12129 1.12680 1.15220 1.16807 1.17803 1.20853 1.21428 1.22022 1.23275 1.24477 1.26087 1.27026 1.28635 1.29179 1.31190 1.32744 1.35446 1.36927 1.38294 1.38982 1.40091 1.42226 1.42915 1.45398 1.46584 1.46985 1.49185 1.50961 1.52047 1.53568 1.54105 1.54844 1.55090 1.55986 1.56662 1.57204 1.57925 1.58316 1.58780 1.59456 1.60236 1.60633 1.61413 1.62150 1.62752 1.63382 1.64570 1.64906 1.65468 1.66685 1.68019 1.68329 1.69340 1.70850 1.71533 1.73507 1.74254 1.76205 1.76517 1.76863 1.77293 1.77392 1.78563 1.80792 1.81585 1.82826 1.83595 1.85675 1.86139 1.86779 1.87537 1.88090 1.91486 1.93112 1.93463 1.95324 1.97211 1.99092 2.00253 2.02301 2.04384 2.05886 2.07693 2.08930 2.09505 2.10617 2.11757 2.13287 2.15776 2.17261 2.18153 2.18578 2.20492 2.21367 2.23170 2.25600 2.28323 2.29728 2.31802 2.33794 2.35761 2.38477 2.40990 2.42183 2.43948 2.46317 2.47397 2.47736 2.48213 2.50010 2.51946 2.52682 2.52973 2.55332 2.55911 2.56314 2.57721 2.58697 2.60142 2.60307 2.62665 2.62817 2.64151 2.65764 2.66836 2.67231 2.67909 2.69411 2.70879 2.71340 2.72753 2.73639 2.74671 2.76207 2.77819 2.79204 2.80711 2.82065 2.84491 2.85164 2.85819 2.86927 2.88112 2.89199 2.91417 2.92607 2.93569 2.94517 2.95789 2.96694 3.00208 3.03973 3.05263 3.06408 3.08310 3.12322 3.16554 3.21001 3.25699 3.26211 3.27350 3.37297 3.38060 3.43395 3.44697 3.49493 3.58602 3.61158 3.65549 3.77508 3.80180 3.80690 3.81077 3.81473 3.82461 3.82787 3.83316 3.83671 3.93738 3.97601 3.99950 4.01952 4.13920 4.18631 4.23207 4.31594 4.42150 4.79619 5.07327 5.09594 5.11889 5.12828 5.14956 5.24840 5.26973 5.48918 5.77304 7.29370 7.94502 8.01448 13.98215 14.01491 14.15633 17.32127 17.38734 17.43246 17.48090 17.51170 17.52549 23.80008 23.81292 23.83766 23.84810 23.87375 23.89502 23.96790 23.97586 23.98951 35.49762 49.91646 49.94873 50.00864 163.42062 189.11601 189.21759 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 S S P O O O N 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 -0.111340 -0.101056 0.085950 -0.118031 -0.111947 -0.201598 0.050799 -0.255740 0.498002 -0.524985 -0.252842 -0.133048 -0.845392 -0.523749 -0.062446 -0.517300 0.225464 0.188317 0.234720 0.209108 0.214245 0.151255 0.145023 0.152734 0.178298 0.154794 0.141474 0.137299 0.161557 0.175986 0.180477 0.143999 0.151437 0.178536 -0.00000 -1.5425 -0.8059 -1.4513 2.2661 -107.7299 -112.6104 -135.8595 -0.1644 -8.7029 -6.1428 11.0034 6.1229 -17.1263 -0.1644 -8.7029 -6.1428 -37.2599 35.3164 -21.7029 0.6504 -11.5029 17.4223 4.0170 -11.4336 -10.6422 8.7612 -3215.2064 -1673.1265 -1346.1559 23.2009 -80.8001 -0.9496 -24.1183 -15.8521 -31.7646 -842.4971 -780.9108 -512.8525 -8.4843 -5.8785 10.5388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Fosthiazate CONF318 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1772.349867 RMSD=7.188e-09 Dipole=-0.7078627,0.1108907,0.5305681 Quadrupole=6.5883507,5.2422339,-11.8305846,0.1080589,9.0148948,-0.9597529 PG=C01 [X(C9H18N1O3P1S2)] 0 1.4058196837 1.3597645926 -1.1144059354 0 -3.2712949286 0.0179167269 1.0137059631 0 0.3915471097 -0.4552331632 -1.268620142 0 1.1640376631 -1.3973240542 -0.2423097599 0 0.228482797 -0.8925259737 -2.6743713548 0 -0.758956889 -0.5294979696 1.7084053309 0 -1.1897843026 -0.2797930379 -0.5666565234 0 -2.2505077556 0.2643789631 -1.4372664553 0 1.4599953867 1.6420110968 0.7492775381 0 -3.5810578843 -0.1095521025 -0.790250509 0 2.887491965 2.0338006824 1.1485904016 0 -1.505878066 -0.3096837033 0.7861007837 0 0.4193338823 2.6884799824 1.1379985961 0 3.9074791009 0.9006752132 1.0200568139 0 0.7400506052 -2.7550179253 0.0855196649 0 1.3794774903 -3.1132673217 1.408571261 0 -2.1475130079 -0.162970618 -2.4334165764 0 -2.1427628371 1.3525277002 -1.5047164666 0 1.2112201067 0.6848186812 1.2058618197 0 -4.3772380678 0.5740771286 -1.0816149778 0 -3.8716939131 -1.1330808533 -1.0307346271 0 3.2077285813 2.9066433712 0.567202182 0 2.8408986897 2.3659527161 2.1929780791 0 0.414914212 2.812569221 2.2255032118 0 -0.5843333313 2.3886130794 0.831834588 0 0.640965385 3.6575067355 0.682245112 0 4.895690848 1.2284652078 1.352580104 0 3.6110038323 0.0418251717 1.6290181906 0 3.9916923314 0.559548818 -0.0138108688 0 -0.3501169856 -2.7873573351 0.1504664571 0 1.0667795197 -3.4071737216 -0.727685226 0 1.1098259471 -4.1367402502 1.6840252605 0 2.4673827664 -3.0483437707 1.3376330741 0 1.0282847422 -2.4325114411 2.1848099443 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C9H18NO3PS2)] 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4058,1.3598,-1.1144;-3.2713,.0179,1.0137;.3915,-.4552,-1.2686;1.164,-1.3973,-.2423;.2285,-.8925,-2.6744;-.759,-.5295,1.7084;-1.1898,-.2798,-.5667;-2.2505,.2644,-1.4373;1.46,1.642,.7493;-3.5811,-.1096,-.7903;2.8875,2.0338,1.1486;-1.5059,-.3097,.7861;.4193,2.6885,1.138;3.9075,.9007,1.0201;.7401,-2.755,.0855;1.3795,-3.1133,1.4086;-2.1475,-.163,-2.4334;-2.1428,1.3525,-1.5047;1.2112,.6848,1.2059;-4.3772,.5741,-1.0816;-3.8717,-1.1331,-1.0307;3.2077,2.9066,.5672;2.8409,2.366,2.193;.4149,2.8126,2.2255;-.5843,2.3886,.8318;.641,3.6575,.6822;4.8957,1.2285,1.3526;3.611,.0418,1.629;3.9917,.5595,-.0138;-.3501,-2.7874,.1505;1.0668,-3.4072,-.7277;1.1098,-4.1367,1.684;2.4674,-3.0483,1.3376;1.0283,-2.4325,2.1848; 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 Fosthiazate CONF318 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 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 484 A 484 762 500 75 75 1708.3954020907 34 34 34 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 -0.0424934897 0.000000 5.310821 0.000000 2.084886 4.341577 0.000000 2.901818 4.822101 1.592981 0.000000 2.982017 5.165197 1.481199 2.654243 0.000000 4.027882 2.663478 3.192469 2.873381 4.507278 0.000000 3.118548 2.630373 1.739006 2.625748 2.613309 2.328921 0.000000 3.830514 2.666461 2.743490 3.980992 3.002374 3.570744 1.476218 0.000000 1.885713 5.009263 3.100311 3.210669 4.434171 3.249481 3.527938 4.521800 0.000000 5.208927 1.834792 4.016208 4.947174 4.321523 3.792610 2.407730 1.526046 5.554308 0.000000 2.787621 6.481716 4.274101 4.083811 5.499887 4.492269 4.991890 6.018019 1.533198 7.084857 0.000000 3.857067 1.809923 2.800587 3.060889 3.914407 1.207003 1.389518 2.413997 3.550616 2.613677 4.992496 0.000000 2.794989 4.557203 3.959232 4.376486 5.233946 3.474063 3.782295 4.431288 1.526164 5.248834 2.553531 3.580399 0.000000 3.320391 7.232849 4.408890 3.794844 5.513564 4.928980 5.467473 6.660639 2.571590 7.770197 1.529990 5.551949 3.921392 0.000000 4.337569 4.964030 2.691498 1.459647 3.368616 3.135876 3.205672 4.514319 4.504749 5.141735 5.354849 3.393327 5.553579 4.926465 0.000000 5.135574 5.620491 3.899808 2.390875 4.788204 3.367294 4.304789 5.716999 4.801440 6.201938 5.369731 4.070974 5.886880 4.759566 1.512506 0.000000 4.084689 3.630187 2.808735 4.158238 2.497132 4.383733 2.101353 1.088830 5.138250 2.181261 6.558037 3.286109 5.241610 7.051294 4.626205 5.992060 0.000000 3.569991 3.065489 3.121933 4.482219 3.468597 3.972542 2.110117 1.095548 4.259596 2.171827 5.727795 2.901105 3.915744 6.571459 5.264161 6.390364 1.777426 0.000000 2.424266 4.535926 2.845109 2.536680 4.302325 2.368272 3.136418 4.375666 1.089301 5.251801 2.152422 2.923672 2.155539 2.711260 3.648238 3.807211 5.024359 4.363745 0.000000 5.836278 2.433679 4.882188 5.941094 5.089250 4.700431 3.339781 2.178390 6.210149 1.089103 7.738276 3.537528 5.692494 8.553375 6.215442 7.275803 2.709664 2.403722 6.039510 0.000000 5.837245 2.421779 4.323343 5.103923 4.423896 4.190028 2.852386 2.178625 6.268691 1.090831 7.775937 3.094505 6.141714 8.298038 5.014468 6.119326 2.425166 3.064655 5.843213 1.781166 0.000000 2.909900 7.107873 4.754297 4.832817 5.815272 5.370662 5.547714 6.386846 2.164952 7.551671 1.096548 5.710584 2.854566 2.172242 6.194825 6.347419 6.863298 5.944399 3.054576 8.105010 8.306082 0.000000 3.743081 6.653034 5.093238 4.785890 6.413540 4.645149 5.555354 6.596795 2.124913 7.501287 1.096924 5.294601 2.661011 2.158790 5.922777 5.724762 7.258322 6.287834 2.540957 8.126209 8.227664 1.752158 0.000000 3.774590 4.781911 4.784138 4.937053 6.145833 3.579773 4.464742 5.197464 2.154447 5.796668 2.807109 3.938247 1.094570 4.160102 5.973548 6.059150 6.093062 4.752681 2.490200 6.237997 6.674298 3.249404 2.466967 0.000000 2.967674 3.587902 3.667658 4.306264 4.870321 3.051924 3.072904 3.526660 2.177960 4.225204 3.504254 2.851691 1.091331 4.735585 5.363573 5.870253 4.428993 2.993601 2.503363 4.619519 5.165097 3.836420 3.685843 1.766507 0.000000 3.015390 5.353715 4.558806 5.165242 5.669199 4.532526 4.518156 4.936219 2.176586 5.846747 2.810833 4.512020 1.093547 4.287697 6.440992 6.849550 5.663833 4.224319 3.071846 6.148260 6.800597 2.676809 2.964816 1.773884 1.770261 0.000000 4.275799 8.263166 5.476572 4.833599 6.519032 5.932292 6.556777 7.731808 3.512691 8.845184 2.173256 6.608092 4.713328 1.092969 5.894313 5.587265 8.116439 7.597326 3.727251 9.609409 9.387445 2.506455 2.494457 4.832053 5.625636 4.944925 0.000000 3.758481 6.909791 4.359848 3.400097 5.552803 4.407864 5.288855 6.618833 2.821591 7.589567 2.173073 5.197745 4.175241 1.093780 4.295008 3.870777 7.050236 6.681621 2.520211 8.452386 8.027793 3.081764 2.512505 4.271745 4.872758 4.773957 1.770580 0.000000 2.922053 7.355280 3.945298 3.446331 4.832065 5.169209 5.278052 6.409244 2.857187 7.641800 2.178039 5.623051 4.315178 1.091944 4.644286 4.726142 6.638250 6.362637 3.038802 8.436789 8.107526 2.541855 3.075279 4.783719 5.000060 4.616190 1.769657 1.764043 0.000000 4.677802 4.141017 2.828900 2.092637 3.450344 2.773491 2.739924 3.930073 4.822280 4.300531 5.892532 2.806899 5.617123 5.699552 1.092579 2.163456 4.098108 4.805399 3.950650 5.388411 4.066125 6.727078 6.396174 6.020816 5.225877 6.542271 6.714939 5.087324 5.484531 0.000000 4.794601 5.795048 3.076118 2.069914 3.288736 4.189137 3.859860 4.998820 5.275444 5.699177 6.036523 4.301693 6.407570 5.448095 1.092411 2.178934 4.875044 5.793073 4.528120 6.753736 5.445352 6.791515 6.708708 6.916029 6.224903 7.216573 6.362171 4.891086 4.979922 1.778460 0.000000 6.174981 6.074926 4.773629 3.349344 5.504300 4.062652 5.022929 6.356426 5.864328 6.659180 6.443785 4.721709 6.881755 5.800282 2.145020 1.093656 6.584408 7.132985 4.846272 7.742638 6.419301 7.433555 6.748382 7.004927 6.795340 7.872336 6.574805 4.870249 5.765668 2.510791 2.520013 0.000000 5.154690 6.514546 4.222070 2.630740 5.075077 4.109906 4.966494 6.397866 4.833262 7.053228 5.102982 4.857082 6.094711 4.215386 2.153487 1.092147 6.621439 6.978543 3.941042 8.113170 7.032872 6.050087 5.494155 6.273057 6.255342 6.980957 4.918130 3.307857 4.143285 3.068515 2.521109 1.774135 0.000000 5.040706 5.085516 4.030043 2.642149 5.159737 2.653800 4.138187 5.580604 4.341528 5.957614 4.947560 3.589536 5.262242 4.555935 2.143387 1.090556 6.046861 6.163982 3.272545 6.994911 6.003169 5.989424 5.129415 5.280980 5.260639 6.284587 5.390008 3.619625 4.750594 2.482833 3.071494 1.778154 1.779877 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4974,-.9092,1.371;-3.1054,-.8624,-1.2781;.1058,.6369,1.2298;.7623,1.6276,.169;-.2961,1.1569,2.5572;-.7103,.1688,-1.8209;-1.3168,.0443,.4242;-2.3221,-.6401,1.261;1.8089,-1.3466,-.4366;-3.6254,-.6383,.4671;3.3215,-1.4427,-.6683;-1.4862,-.1256,-.9444;1.0652,-2.6325,-.7867;4.0542,-.102,-.5876;.0934,2.8177,-.3475;.7778,3.1843,-1.6456;-2.42,-.1085,2.2062;-1.9906,-1.6647,1.4625;1.4101,-.5176,-1.0198;-4.2822,-1.4531,.7686;-4.1533,.3115,.5628;3.7583,-2.1621,.0346;3.4588,-1.8739,-1.6676;1.2033,-2.8565,-1.8491;-.0062,-2.5389,-.6014;1.4403,-3.4793,-.2052;5.1194,-.2287,-.797;3.6464,.6066,-1.3142;3.9526,.3453,.4033;-.9649,2.5974,-.5059;.1838,3.6005,.4091;.3252,4.09,-2.0589;1.8404,3.3731,-1.4777;.666,2.3718,-2.3643; 0.4988945 0.3091858 0.2837229 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= 484 RedAO= T EigKep= 1.14D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 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= 496 496 496 496 496 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1772.34986699490 -1772.34986699495 -0.000000000041 -1772.34986699 2 1.768057589072e+03 -7.603471723984e+03 2.354711359316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415067925 LenY= 1414817425 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 5.2383 236.69 0.0352 0.000 74 78 -0.10022 75 76 0.64301 75 78 0.17644 75 79 -0.13206 -1772.15736192 2 Singlet-A 5.4141 229.00 0.0006 0.000 74 76 -0.28006 74 77 0.48046 74 78 0.11549 75 77 0.35337 75 78 0.13810 3 Singlet-A 5.5365 223.94 0.0026 0.000 71 76 -0.11694 72 76 0.16780 73 76 0.56625 73 77 0.20075 73 78 -0.13371 73 79 0.10412 74 76 -0.17034 4 Singlet-A 5.6615 219.00 0.0629 0.000 73 76 0.21058 74 76 0.49684 74 77 0.17811 75 76 0.16608 75 77 0.25118 75 78 -0.19252 75 79 0.13399 5 Singlet-A 5.9183 209.49 0.0074 0.000 74 76 -0.23576 74 77 -0.30119 75 76 0.10771 75 77 0.38612 75 78 -0.36473 75 79 0.14165 6 Singlet-A 5.9636 207.90 0.0054 0.000 74 76 0.17179 74 77 -0.25193 74 78 -0.10927 75 76 -0.16435 75 77 0.37742 75 78 0.34035 75 79 -0.25115 75 81 0.10406 7 Singlet-A 6.1940 200.17 0.0152 0.000 74 77 -0.15721 74 78 0.24000 74 80 0.12330 75 78 0.35248 75 79 0.44976 75 81 -0.14218 75 82 -0.11871 8 Singlet-A 6.2949 196.96 0.0028 0.000 74 78 0.47814 74 79 0.18641 75 79 -0.12286 75 80 0.30285 75 81 0.20963 75 83 -0.12359 9 Singlet-A 6.3951 193.87 0.0468 0.000 72 76 -0.12023 73 77 0.51893 74 76 0.14137 74 77 0.12694 74 78 0.15823 74 79 -0.18076 75 79 -0.19535 75 80 -0.19490 10 Singlet-A 6.4361 192.64 0.0164 0.000 72 76 0.47650 73 76 -0.23092 73 77 0.23411 73 78 -0.10429 74 78 -0.12323 75 79 0.13703 75 80 0.22853 PT18092.300S Wed Sep 4 22:02:16 2024 -88.87516 -88.85844 -77.18839 -19.16480 -19.12784 -19.09416 -14.37082 -10.32412 -10.24487 -10.23939 -10.23171 -10.21729 -10.18008 -10.17253 -10.17067 -10.15966 -7.96180 -7.94553 -6.67098 -5.92526 -5.92195 -5.91589 -5.90912 -5.90548 -5.89961 -4.83346 -4.83248 -4.83123 -1.08790 -1.07229 -0.99378 -0.96027 -0.83517 -0.82172 -0.78325 -0.75318 -0.75031 -0.72524 -0.65855 -0.64510 -0.63910 -0.62576 -0.58045 -0.56060 -0.52845 -0.51798 -0.50485 -0.49496 -0.47009 -0.45987 -0.45098 -0.44589 -0.44088 -0.43889 -0.43481 -0.42668 -0.42059 -0.41396 -0.40092 -0.39193 -0.38556 -0.38496 -0.36498 -0.36090 -0.35562 -0.35264 -0.34701 -0.33673 -0.32742 -0.31064 -0.30417 -0.29914 -0.28630 -0.26927 -0.25827 -0.02951 -0.01995 -0.00777 -0.00139 0.00483 0.00734 0.01478 0.01604 0.02131 0.02351 0.03081 0.03832 0.03930 0.04200 0.05223 0.05655 0.05840 0.06197 0.06539 0.06747 0.07058 0.07372 0.07843 0.08273 0.08522 0.08608 0.09131 0.09587 0.09854 0.10079 0.10499 0.10762 0.11227 0.11353 0.11790 0.12141 0.12459 0.12936 0.12992 0.13282 0.13684 0.14196 0.14355 0.15285 0.15594 0.16234 0.16589 0.16864 0.17538 0.17676 0.17893 0.18144 0.18308 0.18647 0.18923 0.19509 0.19794 0.19924 0.20227 0.20457 0.21327 0.21839 0.22208 0.22528 0.22826 0.23005 0.23480 0.24217 0.24324 0.24881 0.25239 0.25927 0.26314 0.26987 0.27063 0.27657 0.28259 0.28990 0.29555 0.29800 0.30461 0.30539 0.30810 0.31024 0.31679 0.32325 0.33161 0.33682 0.33981 0.34202 0.34999 0.35127 0.35273 0.35915 0.36329 0.36900 0.37783 0.38110 0.38635 0.39185 0.39586 0.40457 0.40791 0.41625 0.42176 0.43392 0.43884 0.44837 0.45820 0.46228 0.46895 0.47402 0.49062 0.50037 0.51146 0.52541 0.53572 0.54096 0.54800 0.55181 0.55353 0.56393 0.56878 0.57480 0.57951 0.59147 0.59726 0.60484 0.61676 0.62848 0.63627 0.64281 0.65400 0.65897 0.66366 0.67094 0.67788 0.68425 0.68694 0.69198 0.69679 0.69816 0.70336 0.70812 0.71611 0.72596 0.72786 0.74136 0.74706 0.75253 0.75626 0.77225 0.77769 0.78218 0.79267 0.80206 0.81277 0.83837 0.84479 0.85660 0.85965 0.87181 0.88509 0.88941 0.89938 0.90999 0.92557 0.94141 0.94759 0.96356 0.96949 0.98681 0.99489 1.00681 1.02053 1.03137 1.04894 1.05067 1.05705 1.07143 1.07912 1.09756 1.10066 1.11519 1.12129 1.12680 1.15220 1.16807 1.17803 1.20853 1.21428 1.22022 1.23275 1.24477 1.26087 1.27026 1.28635 1.29179 1.31190 1.32744 1.35446 1.36927 1.38294 1.38982 1.40091 1.42226 1.42915 1.45398 1.46584 1.46985 1.49185 1.50961 1.52047 1.53568 1.54105 1.54844 1.55090 1.55986 1.56662 1.57204 1.57925 1.58316 1.58780 1.59456 1.60236 1.60633 1.61413 1.62150 1.62752 1.63382 1.64570 1.64906 1.65468 1.66685 1.68019 1.68329 1.69340 1.70850 1.71533 1.73507 1.74254 1.76205 1.76517 1.76863 1.77293 1.77392 1.78563 1.80792 1.81585 1.82826 1.83595 1.85675 1.86139 1.86779 1.87537 1.88090 1.91486 1.93112 1.93463 1.95324 1.97211 1.99092 2.00253 2.02301 2.04384 2.05886 2.07693 2.08930 2.09505 2.10617 2.11757 2.13287 2.15776 2.17261 2.18153 2.18578 2.20492 2.21367 2.23170 2.25600 2.28323 2.29728 2.31802 2.33794 2.35761 2.38477 2.40990 2.42183 2.43948 2.46317 2.47397 2.47736 2.48213 2.50010 2.51946 2.52682 2.52973 2.55332 2.55911 2.56314 2.57721 2.58697 2.60142 2.60307 2.62665 2.62817 2.64151 2.65764 2.66836 2.67231 2.67909 2.69411 2.70879 2.71340 2.72753 2.73639 2.74671 2.76207 2.77819 2.79204 2.80711 2.82065 2.84491 2.85164 2.85819 2.86927 2.88112 2.89199 2.91417 2.92607 2.93569 2.94517 2.95789 2.96694 3.00208 3.03973 3.05263 3.06408 3.08310 3.12322 3.16554 3.21001 3.25699 3.26211 3.27350 3.37297 3.38060 3.43395 3.44697 3.49493 3.58602 3.61158 3.65549 3.77508 3.80180 3.80690 3.81077 3.81473 3.82461 3.82787 3.83316 3.83671 3.93738 3.97601 3.99950 4.01952 4.13920 4.18631 4.23207 4.31594 4.42150 4.79619 5.07327 5.09594 5.11889 5.12828 5.14956 5.24840 5.26973 5.48918 5.77304 7.29370 7.94502 8.01448 13.98215 14.01491 14.15633 17.32127 17.38734 17.43246 17.48090 17.51170 17.52549 23.80008 23.81292 23.83766 23.84810 23.87375 23.89502 23.96790 23.97586 23.98951 35.49762 49.91646 49.94873 50.00864 163.42062 189.11601 189.21759 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 S S P O O O N 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 -0.111340 -0.101056 0.085950 -0.118031 -0.111947 -0.201598 0.050799 -0.255740 0.498002 -0.524985 -0.252842 -0.133048 -0.845392 -0.523749 -0.062446 -0.517300 0.225464 0.188317 0.234720 0.209108 0.214245 0.151255 0.145023 0.152734 0.178298 0.154794 0.141474 0.137299 0.161557 0.175986 0.180477 0.143999 0.151437 0.178536 -0.00000 -1.5425 -0.8059 -1.4513 2.2661 -107.7299 -112.6104 -135.8595 -0.1644 -8.7029 -6.1428 11.0034 6.1229 -17.1263 -0.1644 -8.7029 -6.1428 -37.2599 35.3164 -21.7029 0.6504 -11.5029 17.4223 4.0170 -11.4336 -10.6422 8.7612 -3215.2064 -1673.1265 -1346.1559 23.2009 -80.8001 -0.9496 -24.1183 -15.8521 -31.7646 -842.4971 -780.9108 -512.8525 -8.4843 -5.8785 10.5388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Fosthiazate CONF318 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1772.349867 RMSD=7.188e-09 PG=C01 [X(C9H18N1O3P1S2)] 0 1.4058196837 1.3597645926 -1.1144059354 0 -3.2712949286 0.0179167269 1.0137059631 0 0.3915471097 -0.4552331632 -1.268620142 0 1.1640376631 -1.3973240542 -0.2423097599 0 0.228482797 -0.8925259737 -2.6743713548 0 -0.758956889 -0.5294979696 1.7084053309 0 -1.1897843026 -0.2797930379 -0.5666565234 0 -2.2505077556 0.2643789631 -1.4372664553 0 1.4599953867 1.6420110968 0.7492775381 0 -3.5810578843 -0.1095521025 -0.790250509 0 2.887491965 2.0338006824 1.1485904016 0 -1.505878066 -0.3096837033 0.7861007837 0 0.4193338823 2.6884799824 1.1379985961 0 3.9074791009 0.9006752132 1.0200568139 0 0.7400506052 -2.7550179253 0.0855196649 0 1.3794774903 -3.1132673217 1.408571261 0 -2.1475130079 -0.162970618 -2.4334165764 0 -2.1427628371 1.3525277002 -1.5047164666 0 1.2112201067 0.6848186812 1.2058618197 0 -4.3772380678 0.5740771286 -1.0816149778 0 -3.8716939131 -1.1330808533 -1.0307346271 0 3.2077285813 2.9066433712 0.567202182 0 2.8408986897 2.3659527161 2.1929780791 0 0.414914212 2.812569221 2.2255032118 0 -0.5843333313 2.3886130794 0.831834588 0 0.640965385 3.6575067355 0.682245112 0 4.895690848 1.2284652078 1.352580104 0 3.6110038323 0.0418251717 1.6290181906 0 3.9916923314 0.559548818 -0.0138108688 0 -0.3501169856 -2.7873573351 0.1504664571 0 1.0667795197 -3.4071737216 -0.727685226 0 1.1098259471 -4.1367402502 1.6840252605 0 2.4673827664 -3.0483437707 1.3376330741 0 1.0282847422 -2.4325114411 2.1848099443 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C9H18NO3PS2)] 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4058,1.3598,-1.1144;-3.2713,.0179,1.0137;.3915,-.4552,-1.2686;1.164,-1.3973,-.2423;.2285,-.8925,-2.6744;-.759,-.5295,1.7084;-1.1898,-.2798,-.5667;-2.2505,.2644,-1.4373;1.46,1.642,.7493;-3.5811,-.1096,-.7903;2.8875,2.0338,1.1486;-1.5059,-.3097,.7861;.4193,2.6885,1.138;3.9075,.9007,1.0201;.7401,-2.755,.0855;1.3795,-3.1133,1.4086;-2.1475,-.163,-2.4334;-2.1428,1.3525,-1.5047;1.2112,.6848,1.2059;-4.3772,.5741,-1.0816;-3.8717,-1.1331,-1.0307;3.2077,2.9066,.5672;2.8409,2.366,2.193;.4149,2.8126,2.2255;-.5843,2.3886,.8318;.641,3.6575,.6822;4.8957,1.2285,1.3526;3.611,.0418,1.629;3.9917,.5595,-.0138;-.3501,-2.7874,.1505;1.0668,-3.4072,-.7277;1.1098,-4.1367,1.684;2.4674,-3.0483,1.3376;1.0283,-2.4325,2.1848; 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 Fosthiazate CONF318 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 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 906 A 810 A 810 1168 906 75 75 1708.3954020907 34 34 34 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 -0.0424934897 0.000000 5.310821 0.000000 2.084886 4.341577 0.000000 2.901818 4.822101 1.592981 0.000000 2.982017 5.165197 1.481199 2.654243 0.000000 4.027882 2.663478 3.192469 2.873381 4.507278 0.000000 3.118548 2.630373 1.739006 2.625748 2.613309 2.328921 0.000000 3.830514 2.666461 2.743490 3.980992 3.002374 3.570744 1.476218 0.000000 1.885713 5.009263 3.100311 3.210669 4.434171 3.249481 3.527938 4.521800 0.000000 5.208927 1.834792 4.016208 4.947174 4.321523 3.792610 2.407730 1.526046 5.554308 0.000000 2.787621 6.481716 4.274101 4.083811 5.499887 4.492269 4.991890 6.018019 1.533198 7.084857 0.000000 3.857067 1.809923 2.800587 3.060889 3.914407 1.207003 1.389518 2.413997 3.550616 2.613677 4.992496 0.000000 2.794989 4.557203 3.959232 4.376486 5.233946 3.474063 3.782295 4.431288 1.526164 5.248834 2.553531 3.580399 0.000000 3.320391 7.232849 4.408890 3.794844 5.513564 4.928980 5.467473 6.660639 2.571590 7.770197 1.529990 5.551949 3.921392 0.000000 4.337569 4.964030 2.691498 1.459647 3.368616 3.135876 3.205672 4.514319 4.504749 5.141735 5.354849 3.393327 5.553579 4.926465 0.000000 5.135574 5.620491 3.899808 2.390875 4.788204 3.367294 4.304789 5.716999 4.801440 6.201938 5.369731 4.070974 5.886880 4.759566 1.512506 0.000000 4.084689 3.630187 2.808735 4.158238 2.497132 4.383733 2.101353 1.088830 5.138250 2.181261 6.558037 3.286109 5.241610 7.051294 4.626205 5.992060 0.000000 3.569991 3.065489 3.121933 4.482219 3.468597 3.972542 2.110117 1.095548 4.259596 2.171827 5.727795 2.901105 3.915744 6.571459 5.264161 6.390364 1.777426 0.000000 2.424266 4.535926 2.845109 2.536680 4.302325 2.368272 3.136418 4.375666 1.089301 5.251801 2.152422 2.923672 2.155539 2.711260 3.648238 3.807211 5.024359 4.363745 0.000000 5.836278 2.433679 4.882188 5.941094 5.089250 4.700431 3.339781 2.178390 6.210149 1.089103 7.738276 3.537528 5.692494 8.553375 6.215442 7.275803 2.709664 2.403722 6.039510 0.000000 5.837245 2.421779 4.323343 5.103923 4.423896 4.190028 2.852386 2.178625 6.268691 1.090831 7.775937 3.094505 6.141714 8.298038 5.014468 6.119326 2.425166 3.064655 5.843213 1.781166 0.000000 2.909900 7.107873 4.754297 4.832817 5.815272 5.370662 5.547714 6.386846 2.164952 7.551671 1.096548 5.710584 2.854566 2.172242 6.194825 6.347419 6.863298 5.944399 3.054576 8.105010 8.306082 0.000000 3.743081 6.653034 5.093238 4.785890 6.413540 4.645149 5.555354 6.596795 2.124913 7.501287 1.096924 5.294601 2.661011 2.158790 5.922777 5.724762 7.258322 6.287834 2.540957 8.126209 8.227664 1.752158 0.000000 3.774590 4.781911 4.784138 4.937053 6.145833 3.579773 4.464742 5.197464 2.154447 5.796668 2.807109 3.938247 1.094570 4.160102 5.973548 6.059150 6.093062 4.752681 2.490200 6.237997 6.674298 3.249404 2.466967 0.000000 2.967674 3.587902 3.667658 4.306264 4.870321 3.051924 3.072904 3.526660 2.177960 4.225204 3.504254 2.851691 1.091331 4.735585 5.363573 5.870253 4.428993 2.993601 2.503363 4.619519 5.165097 3.836420 3.685843 1.766507 0.000000 3.015390 5.353715 4.558806 5.165242 5.669199 4.532526 4.518156 4.936219 2.176586 5.846747 2.810833 4.512020 1.093547 4.287697 6.440992 6.849550 5.663833 4.224319 3.071846 6.148260 6.800597 2.676809 2.964816 1.773884 1.770261 0.000000 4.275799 8.263166 5.476572 4.833599 6.519032 5.932292 6.556777 7.731808 3.512691 8.845184 2.173256 6.608092 4.713328 1.092969 5.894313 5.587265 8.116439 7.597326 3.727251 9.609409 9.387445 2.506455 2.494457 4.832053 5.625636 4.944925 0.000000 3.758481 6.909791 4.359848 3.400097 5.552803 4.407864 5.288855 6.618833 2.821591 7.589567 2.173073 5.197745 4.175241 1.093780 4.295008 3.870777 7.050236 6.681621 2.520211 8.452386 8.027793 3.081764 2.512505 4.271745 4.872758 4.773957 1.770580 0.000000 2.922053 7.355280 3.945298 3.446331 4.832065 5.169209 5.278052 6.409244 2.857187 7.641800 2.178039 5.623051 4.315178 1.091944 4.644286 4.726142 6.638250 6.362637 3.038802 8.436789 8.107526 2.541855 3.075279 4.783719 5.000060 4.616190 1.769657 1.764043 0.000000 4.677802 4.141017 2.828900 2.092637 3.450344 2.773491 2.739924 3.930073 4.822280 4.300531 5.892532 2.806899 5.617123 5.699552 1.092579 2.163456 4.098108 4.805399 3.950650 5.388411 4.066125 6.727078 6.396174 6.020816 5.225877 6.542271 6.714939 5.087324 5.484531 0.000000 4.794601 5.795048 3.076118 2.069914 3.288736 4.189137 3.859860 4.998820 5.275444 5.699177 6.036523 4.301693 6.407570 5.448095 1.092411 2.178934 4.875044 5.793073 4.528120 6.753736 5.445352 6.791515 6.708708 6.916029 6.224903 7.216573 6.362171 4.891086 4.979922 1.778460 0.000000 6.174981 6.074926 4.773629 3.349344 5.504300 4.062652 5.022929 6.356426 5.864328 6.659180 6.443785 4.721709 6.881755 5.800282 2.145020 1.093656 6.584408 7.132985 4.846272 7.742638 6.419301 7.433555 6.748382 7.004927 6.795340 7.872336 6.574805 4.870249 5.765668 2.510791 2.520013 0.000000 5.154690 6.514546 4.222070 2.630740 5.075077 4.109906 4.966494 6.397866 4.833262 7.053228 5.102982 4.857082 6.094711 4.215386 2.153487 1.092147 6.621439 6.978543 3.941042 8.113170 7.032872 6.050087 5.494155 6.273057 6.255342 6.980957 4.918130 3.307857 4.143285 3.068515 2.521109 1.774135 0.000000 5.040706 5.085516 4.030043 2.642149 5.159737 2.653800 4.138187 5.580604 4.341528 5.957614 4.947560 3.589536 5.262242 4.555935 2.143387 1.090556 6.046861 6.163982 3.272545 6.994911 6.003169 5.989424 5.129415 5.280980 5.260639 6.284587 5.390008 3.619625 4.750594 2.482833 3.071494 1.778154 1.779877 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4974,-.9092,1.371;-3.1054,-.8624,-1.2781;.1058,.6369,1.2298;.7623,1.6276,.169;-.2961,1.1569,2.5572;-.7103,.1688,-1.8209;-1.3168,.0443,.4242;-2.3221,-.6401,1.261;1.8089,-1.3466,-.4366;-3.6254,-.6383,.4671;3.3215,-1.4427,-.6683;-1.4862,-.1256,-.9444;1.0652,-2.6325,-.7867;4.0542,-.102,-.5876;.0934,2.8177,-.3475;.7778,3.1843,-1.6456;-2.42,-.1085,2.2062;-1.9906,-1.6647,1.4625;1.4101,-.5176,-1.0198;-4.2822,-1.4531,.7686;-4.1533,.3115,.5628;3.7583,-2.1621,.0346;3.4588,-1.8739,-1.6676;1.2033,-2.8565,-1.8491;-.0062,-2.5389,-.6014;1.4403,-3.4793,-.2052;5.1194,-.2287,-.797;3.6464,.6066,-1.3142;3.9526,.3453,.4033;-.9649,2.5974,-.5059;.1838,3.6005,.4091;.3252,4.09,-2.0589;1.8404,3.3731,-1.4777;.666,2.3718,-2.3643; 0.4988945 0.3091858 0.2837229 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= 810 RedAO= T EigKep= 6.66D-06 NBF= 810 NBsUse= 810 1.00D-06 EigRej= -1.00D+00 NBFU= 810 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= 897 897 897 897 897 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1772.35429505287 -1772.43452217309 -0.080227120220 -1772.43210706862 0.002415104473 -1772.43630549499 -0.004198426368 -1772.43641497274 -0.000109477755 -1772.43642902364 -0.000014050895 -1772.43643088704 -0.000001863402 -1772.43643113815 -0.000000251112 -1772.43643116048 -0.000000022329 -1772.43643116491 -0.000000004425 -1772.43643116521 -0.000000000303 -1772.43643116517 0.000000000037 -1772.43643117 12 1.767764471997e+03 -7.603878241344e+03 2.355324429581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413920177 LenY= 1413098435 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. PT17227.200S Wed Sep 4 22:38:19 2024 -88.87364 -88.85673 -77.17251 -19.16339 -19.12522 -19.09064 -14.36726 -10.31957 -10.24204 -10.23589 -10.22852 -10.21542 -10.17906 -10.17111 -10.16903 -10.15908 -7.95922 -7.94289 -6.65129 -5.92246 -5.91930 -5.91406 -5.90595 -5.90286 -5.89790 -4.81433 -4.81339 -4.81141 -1.08148 -1.06581 -0.98513 -0.95411 -0.83255 -0.81752 -0.78022 -0.74956 -0.74836 -0.72229 -0.65481 -0.64235 -0.63784 -0.62109 -0.57868 -0.55710 -0.52531 -0.51478 -0.50236 -0.49240 -0.46743 -0.45750 -0.44942 -0.44405 -0.43949 -0.43661 -0.43270 -0.42480 -0.41895 -0.41133 -0.39983 -0.38907 -0.38479 -0.38452 -0.36321 -0.35976 -0.35509 -0.35175 -0.34640 -0.33531 -0.32632 -0.30928 -0.30253 -0.29730 -0.28423 -0.26862 -0.25802 -0.02985 -0.02183 -0.00873 -0.00295 0.00385 0.00632 0.01400 0.01592 0.02023 0.02270 0.02951 0.03712 0.03806 0.04027 0.05055 0.05505 0.05689 0.06003 0.06395 0.06569 0.06743 0.07058 0.07522 0.08076 0.08188 0.08457 0.08843 0.09339 0.09592 0.09910 0.10195 0.10544 0.11006 0.11091 0.11547 0.11794 0.12135 0.12665 0.12689 0.12967 0.13423 0.13968 0.14084 0.14877 0.15164 0.15763 0.16077 0.16391 0.16885 0.17263 0.17420 0.17588 0.17641 0.18206 0.18407 0.18903 0.19024 0.19322 0.19634 0.19795 0.20277 0.21083 0.21194 0.21767 0.22151 0.22350 0.22734 0.23215 0.23368 0.23891 0.23965 0.24913 0.25191 0.25369 0.25711 0.26122 0.26492 0.27264 0.27408 0.27809 0.27949 0.28288 0.28770 0.29047 0.29186 0.29880 0.30198 0.30582 0.30899 0.31422 0.31755 0.31912 0.32488 0.32631 0.33258 0.33385 0.33582 0.33788 0.34412 0.35033 0.35431 0.35836 0.36022 0.36204 0.37041 0.37229 0.37369 0.38015 0.38449 0.39217 0.39805 0.39958 0.40680 0.40845 0.41497 0.41634 0.42455 0.42993 0.43501 0.43720 0.44640 0.45049 0.45953 0.46133 0.46984 0.47908 0.48220 0.48857 0.49165 0.49430 0.49752 0.49947 0.50628 0.51263 0.51775 0.52873 0.53302 0.53694 0.54112 0.54656 0.55323 0.55619 0.56177 0.57152 0.57267 0.58004 0.58274 0.58986 0.59192 0.59612 0.60586 0.61156 0.61414 0.61885 0.62259 0.62593 0.63162 0.63838 0.64370 0.65174 0.65320 0.65739 0.66150 0.66236 0.67048 0.67301 0.68026 0.68214 0.68721 0.68937 0.69610 0.70673 0.70961 0.71809 0.72730 0.73171 0.73736 0.74234 0.74894 0.75100 0.75305 0.76296 0.76762 0.77680 0.78448 0.78736 0.79243 0.80235 0.80793 0.81327 0.81932 0.82885 0.83326 0.84242 0.85076 0.85370 0.85732 0.86007 0.86914 0.88299 0.88535 0.89390 0.89760 0.90735 0.91461 0.91596 0.92071 0.93235 0.93345 0.94513 0.95100 0.95386 0.96897 0.97542 0.98229 0.98470 0.99431 0.99854 1.00901 1.01114 1.01561 1.03250 1.03302 1.03979 1.04182 1.04766 1.05774 1.06013 1.06729 1.07071 1.07267 1.08435 1.08677 1.09456 1.09677 1.10745 1.11580 1.12090 1.12691 1.13266 1.13798 1.14526 1.14930 1.15491 1.15958 1.16098 1.16498 1.17151 1.17639 1.18008 1.18325 1.19082 1.19994 1.20327 1.20665 1.21411 1.21620 1.21950 1.22149 1.22762 1.23651 1.24562 1.24843 1.25312 1.26199 1.26379 1.27575 1.27651 1.28341 1.28581 1.29213 1.29584 1.30519 1.31532 1.31833 1.32621 1.33085 1.33723 1.34429 1.34948 1.35420 1.35903 1.36537 1.37272 1.38782 1.39239 1.39823 1.40464 1.40751 1.40912 1.42470 1.42952 1.43640 1.44375 1.45052 1.45903 1.46289 1.46717 1.47765 1.48468 1.48935 1.49342 1.50026 1.50857 1.52114 1.52556 1.52756 1.53650 1.53814 1.54691 1.55715 1.57291 1.58207 1.60268 1.60847 1.61349 1.62281 1.62988 1.63812 1.64172 1.65789 1.66611 1.68585 1.68677 1.69532 1.70686 1.71608 1.72259 1.72580 1.74183 1.75613 1.75837 1.77353 1.78155 1.78661 1.80794 1.81514 1.82837 1.83771 1.84021 1.84727 1.86048 1.86866 1.88598 1.89165 1.90106 1.91647 1.91937 1.93176 1.93918 1.94887 1.96418 1.97261 1.97493 1.98271 1.99391 2.00617 2.01190 2.03039 2.03304 2.04392 2.04768 2.06044 2.06774 2.07529 2.09512 2.09925 2.10840 2.10967 2.12930 2.13707 2.14307 2.14552 2.15511 2.17293 2.18143 2.18921 2.20246 2.20630 2.21137 2.21798 2.23566 2.24183 2.24899 2.25585 2.27175 2.27751 2.29143 2.31273 2.32463 2.34776 2.35543 2.38489 2.39972 2.41509 2.42347 2.43506 2.44790 2.46865 2.47170 2.50883 2.51628 2.56125 2.56817 2.59237 2.62456 2.65575 2.69565 2.71687 2.72692 2.73378 2.73891 2.76403 2.77007 2.79278 2.82498 2.83413 2.85714 2.86789 2.87793 2.89167 2.89450 2.90626 2.91282 2.92781 2.94337 2.94549 2.95209 2.95955 2.96582 2.97712 2.98787 2.99970 3.01657 3.03316 3.05947 3.06698 3.07055 3.09436 3.09839 3.10501 3.11397 3.11721 3.11973 3.12858 3.13768 3.15152 3.16251 3.17238 3.18262 3.18868 3.19542 3.20101 3.21600 3.22044 3.23364 3.24425 3.24861 3.25486 3.26010 3.26767 3.28676 3.29493 3.30467 3.31700 3.33094 3.34329 3.35454 3.36049 3.36569 3.37426 3.38212 3.40091 3.40175 3.42525 3.44830 3.46303 3.46803 3.49048 3.49847 3.53371 3.55074 3.56510 3.57481 3.59268 3.60011 3.61606 3.62133 3.63825 3.65269 3.66109 3.67030 3.67591 3.69074 3.69656 3.70930 3.72071 3.72635 3.73201 3.74921 3.77369 3.77993 3.79404 3.82776 3.84317 3.86042 3.86512 3.87432 3.89802 3.90561 3.94018 3.95923 3.96500 3.97277 3.99389 4.02945 4.08541 4.09359 4.10670 4.12180 4.13052 4.14260 4.15101 4.16328 4.18879 4.20774 4.22929 4.24893 4.25381 4.27202 4.29707 4.30399 4.31286 4.31972 4.32590 4.33816 4.34744 4.35742 4.37296 4.37790 4.38740 4.39919 4.41306 4.42517 4.43009 4.43253 4.43708 4.44770 4.47060 4.47938 4.49310 4.51113 4.51474 4.52188 4.52293 4.54129 4.56097 4.56780 4.57056 4.59011 4.59742 4.60159 4.60993 4.62722 4.63813 4.65468 4.67668 4.68170 4.69473 4.70941 4.71096 4.72114 4.73660 4.74458 4.76565 4.77232 4.79930 4.81438 4.82837 4.83405 4.86732 4.87649 4.92114 4.92729 4.94978 4.99275 5.04217 5.04619 5.09163 5.09656 5.09924 5.11413 5.12141 5.14275 5.19328 5.20609 5.21093 5.23031 5.25761 5.28778 5.32743 5.33780 5.35644 5.37521 5.39006 5.45010 5.46346 5.48051 5.48634 5.54261 5.54665 5.55456 5.56841 5.58087 5.59629 5.60569 5.65077 5.66265 5.68864 5.70691 5.74478 5.75002 5.76041 5.76388 5.76901 5.78487 5.79352 5.79878 5.80818 5.81960 5.82712 5.85019 5.87755 5.89528 5.90724 5.94045 6.13972 6.26617 6.34015 6.39778 6.62172 6.74564 7.14017 7.14713 7.18350 7.19121 7.20030 7.20709 7.21640 7.22704 7.27626 7.33410 7.34852 7.35166 7.38097 7.40981 7.41793 7.42604 7.45233 7.47697 7.52405 7.65473 7.65877 7.67692 7.72049 7.73978 7.76077 7.78632 7.78807 7.83223 7.88905 7.94763 7.95991 8.02281 8.05671 8.07724 8.08647 8.16963 8.18671 8.21538 8.23436 8.25771 8.26455 8.30317 8.33965 8.35187 8.41920 8.45233 8.46237 8.62132 10.42509 10.55227 10.69399 10.99845 11.23323 14.24564 14.28366 14.34103 14.39577 14.42006 14.43158 14.43935 14.44274 14.48238 14.50793 14.53229 14.55324 14.70715 14.81125 14.82645 14.92381 15.08426 15.16583 17.48813 17.56493 17.84558 17.90214 17.93761 17.96218 24.19148 24.20370 24.24757 24.34458 24.44010 24.46200 24.50019 24.50802 25.08076 35.99615 50.17070 50.20331 50.45842 164.37107 189.44724 189.48319 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 S S P O O O N 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 -0.619969 -0.437791 0.920419 -0.407380 -0.445525 -0.523166 -0.321298 0.097638 -0.338742 -0.402757 0.330393 0.647720 -0.623493 -0.567308 0.162259 -0.597591 0.198602 0.161327 0.283885 0.176090 0.178804 0.149493 0.143701 0.161220 0.183500 0.160178 0.139352 0.165736 0.175841 0.201877 0.167019 0.148713 0.150976 0.180279 -0.00000 -1.4067 -0.8278 -1.4448 2.1798 -107.2201 -112.2312 -134.8436 -0.1510 -8.3505 -6.0136 10.8782 5.8671 -16.7453 -0.1510 -8.3505 -6.0136 -36.5933 34.5494 -19.7707 0.9033 -10.8227 17.0099 3.7702 -10.9363 -9.9719 8.3146 -3212.6864 -1674.1163 -1335.5843 21.4716 -76.1294 -0.6924 -22.1538 -14.1038 -29.0063 -841.3539 -777.9441 -510.7142 -7.5648 -5.0984 10.0355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 ALCAMI 2024-09-04T00:00:00.000 0 Single Point Fosthiazate CONF318 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1772.4364312 RMSD=4.201e-09 Dipole=-0.6577155,0.13104,0.5345137 Quadrupole=6.5430036,5.0502311,-11.5932347,0.1528106,8.7138196,-0.9743092 PG=C01 [X(C9H18N1O3P1S2)] 0 1.4058196837 1.3597645926 -1.1144059354 0 -3.2712949286 0.0179167269 1.0137059631 0 0.3915471097 -0.4552331632 -1.268620142 0 1.1640376631 -1.3973240542 -0.2423097599 0 0.228482797 -0.8925259737 -2.6743713548 0 -0.758956889 -0.5294979696 1.7084053309 0 -1.1897843026 -0.2797930379 -0.5666565234 0 -2.2505077556 0.2643789631 -1.4372664553 0 1.4599953867 1.6420110968 0.7492775381 0 -3.5810578843 -0.1095521025 -0.790250509 0 2.887491965 2.0338006824 1.1485904016 0 -1.505878066 -0.3096837033 0.7861007837 0 0.4193338823 2.6884799824 1.1379985961 0 3.9074791009 0.9006752132 1.0200568139 0 0.7400506052 -2.7550179253 0.0855196649 0 1.3794774903 -3.1132673217 1.408571261 0 -2.1475130079 -0.162970618 -2.4334165764 0 -2.1427628371 1.3525277002 -1.5047164666 0 1.2112201067 0.6848186812 1.2058618197 0 -4.3772380678 0.5740771286 -1.0816149778 0 -3.8716939131 -1.1330808533 -1.0307346271 0 3.2077285813 2.9066433712 0.567202182 0 2.8408986897 2.3659527161 2.1929780791 0 0.414914212 2.812569221 2.2255032118 0 -0.5843333313 2.3886130794 0.831834588 0 0.640965385 3.6575067355 0.682245112 0 4.895690848 1.2284652078 1.352580104 0 3.6110038323 0.0418251717 1.6290181906 0 3.9916923314 0.559548818 -0.0138108688 0 -0.3501169856 -2.7873573351 0.1504664571 0 1.0667795197 -3.4071737216 -0.727685226 0 1.1098259471 -4.1367402502 1.6840252605 0 2.4673827664 -3.0483437707 1.3376330741 0 1.0282847422 -2.4325114411 2.1848099443