Gaussian 16 GINC-CIBELES22 ALCAMI Optimization Fenthion CONF35 gas EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 73 73 466 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C10H15O3PS2)] C1[X(C10H15O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 263.2089609999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5265,-.2778,-.2126;2.3413,-1.6384,-1.0771;2.4039,-.1517,.1235;1.2085,-.0182,1.1993;3.6686,-.066,1.0913;2.3805,1.3101,-.5137;-2.1549,1.0815,.272;-.114,-.0816,.8193;-2.7943,-.1589,.1523;-.8035,1.0983,.5987;-.7413,-1.3086,.7081;-2.0851,-1.3336,.3761;-2.8812,2.3732,.0486;-4.5086,-.0668,-2.0135;4.2185,-1.2297,1.6954;3.1361,1.6083,-1.6814;-.2821,2.0417,.7006;-.1906,-2.2237,.8751;-2.5976,-2.2818,.2856;-3.8429,2.3824,.5593;-2.294,3.2195,.4016;-3.0825,2.5379,-1.0115;-4.1502,.9189,-2.3035;-5.5364,-.1749,-2.3566;-3.8978,-.8306,-2.4895;5.1552,-.9297,2.1584;4.4109,-2.0066,.9545;3.5536,-1.6252,2.4642;2.8461,2.6077,-1.9956;2.9226,.8992,-2.4819;4.2062,1.599,-1.4698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490564/Gau-1945741.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490564/" 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 Fenthion CONF35 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7743 1.8133 1.912 1.6137 1.5948 1.5948 1.3774 1.4218 1.4225 1.4006 1.3904 1.4987 1.3843 1.3825 1.3903 1.0827 1.3844 1.081 1.0817 1.0889 1.0888 1.0915 1.0881 1.089 1.0877 1.0871 1.0906 1.0907 1.0871 1.0905 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 100.7669 117.3026 116.6653 117.4716 100.2811 100.3503 101.8231 121.5686 121.3721 120.82 118.3265 121.9594 119.7124 118.8787 119.9094 121.1759 121.5078 118.3281 120.1086 120.7464 120.0496 119.1952 118.4035 120.515 121.0814 121.232 119.0478 119.7201 111.4315 111.1108 111.359 108.5233 106.9416 107.2766 111.9242 106.9782 111.0063 108.4744 109.5413 108.8074 106.7586 111.2625 111.1225 109.5087 108.9733 109.1575 106.7538 111.2377 111.1048 109.4789 109.0011 109.2059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 19 81.7392 -100.9673 -64.1599 177.1524 58.5771 -50.5992 -177.9659 77.8636 -39.2809 88.5075 -168.5175 -41.4107 -169.7631 87.3167 -96.1883 85.9663 170.5583 51.1246 -70.7342 172.0493 52.6688 -69.2224 178.1183 0.8723 -2.3608 -179.6068 -0.9469 -179.8617 179.5211 0.6063 45.959 167.1165 -73.3577 -134.5266 -13.369 106.1568 -177.1212 1.8028 0.6958 179.6198 177.4551 -2.6908 -0.3397 179.5144 -177.882 2.2532 -0.5493 179.5858 0.2702 -179.8658 -179.5831 0.2808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 482 A 466 A 738 482 1538.7694128397 31 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= 466 RedAO= T EigKep= 1.69D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.40D-07 NBFU= 465 Berny optimization. local minimum Step number 31 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00144 0.00244 0.00399 0.00502 0.00745 0.01086 0.01560 0.01657 0.01999 0.02152 0.02236 0.02255 0.02262 0.02295 0.02314 0.02407 0.02522 0.07235 0.07311 0.09536 0.10190 0.10264 0.10277 0.10708 0.10728 0.12907 0.12946 0.13245 0.14546 0.15406 0.15695 0.15982 0.15989 0.15999 0.16001 0.16005 0.16017 0.16023 0.16034 0.16101 0.16117 0.16262 0.16794 0.18573 0.20920 0.21258 0.22236 0.22469 0.22743 0.23498 0.24098 0.24777 0.24985 0.25137 0.25526 0.27353 0.30781 0.32582 0.34152 0.34691 0.34726 0.34742 0.34751 0.34908 0.34959 0.35016 0.35098 0.35155 0.35165 0.35244 0.35686 0.35778 0.35987 0.36359 0.42191 0.43119 0.43394 0.44459 0.45141 0.47177 0.47909 0.48089 0.48598 0.48823 0.52069 0.52276 -3.43377119e-10 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 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 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 3.39915 3.46821 3.65827 3.06431 3.03355 3.03365 2.64106 2.72702 2.72729 2.66624 2.64140 2.84926 2.62378 2.61906 2.64427 2.04700 2.62838 2.04484 2.04682 2.06253 2.06246 2.06893 2.05983 2.06192 2.05998 2.05644 2.06392 2.06425 2.05661 2.06357 2.06401 1.75726 2.03734 2.04808 2.05024 1.75200 1.75691 1.76751 2.14024 2.11897 2.12057 2.06336 2.13860 2.08122 2.08431 2.07529 2.12270 2.13218 2.05483 2.09559 2.10500 2.10782 2.07036 2.06430 2.09369 2.12512 2.11530 2.07751 2.09034 1.94133 1.93463 1.93767 1.90125 1.87069 1.87581 1.94564 1.85814 1.92501 1.90312 1.92129 1.90929 1.84795 1.92709 1.92070 1.92461 1.91858 1.92364 1.84722 1.92689 1.92186 1.92422 1.91907 1.92331 1.32984 -1.84862 -1.16123 3.04840 0.97870 -0.87336 -3.10676 1.36667 -0.85136 1.37496 -3.10705 -0.82686 -3.05848 1.42746 -1.40402 1.78215 3.03124 0.94808 -1.17934 3.01644 0.93428 -1.19337 3.12032 0.01643 -0.02597 -3.12986 -0.00776 3.13541 3.13837 -0.00164 0.70255 2.82068 -1.37896 -2.44379 -0.32566 1.75789 -3.10018 0.03986 -0.00442 3.13563 3.10377 -0.05070 0.00777 3.13648 -3.11893 0.03204 -0.01339 3.13758 0.00118 3.13333 -3.12729 0.00486 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00007 -0.00002 0.00007 0.00000 -0.00002 0.00005 0.00002 0.00002 0.00001 -0.00008 0.00002 0.00014 -0.00008 -0.00020 -0.00002 0.00012 -0.00001 0.00002 0.00006 -0.00003 -0.00015 0.00006 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00111 0.00004 -0.00002 -0.00000 0.00001 -0.00003 0.00000 -0.00010 0.00002 -0.00002 0.00000 -0.00059 0.00059 -0.00013 0.00004 0.00009 -0.00100 0.00091 0.00013 -0.00011 0.00011 0.00001 -0.00003 0.00003 0.00001 -0.00008 0.00001 0.00006 -0.00014 0.00007 0.00054 -0.00006 -0.00089 0.00046 -0.00024 0.00035 0.00011 0.00005 -0.00029 0.00005 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.01062 0.01173 0.00580 0.00566 0.00534 0.00084 0.00084 0.00084 0.00023 0.00027 0.00025 -0.00014 -0.00017 -0.00017 -0.00069 -0.00071 -0.00014 -0.00015 -0.00015 0.00052 0.00052 0.00051 0.00117 0.00002 0.00181 0.00066 0.00023 -0.00004 -0.00038 -0.00066 0.02010 0.01998 0.02095 0.02074 0.02062 0.02159 -0.00020 0.00007 -0.00018 0.00009 -0.00012 0.00013 -0.00014 0.00011 -0.00140 -0.00155 -0.00034 -0.00049 0.00039 0.00055 0.00014 0.00030 -0.00008 -0.00005 0.00001 -0.00006 -0.00001 0.00002 -0.00006 -0.00002 -0.00002 -0.00001 0.00008 -0.00002 -0.00013 0.00007 0.00019 0.00002 -0.00012 0.00001 -0.00002 -0.00006 0.00003 0.00014 -0.00006 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00104 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00010 -0.00002 0.00004 -0.00000 0.00055 -0.00055 0.00010 -0.00002 -0.00009 0.00094 -0.00086 -0.00012 0.00011 -0.00010 -0.00001 0.00003 -0.00003 -0.00001 0.00007 -0.00001 -0.00006 0.00013 -0.00007 -0.00051 0.00005 0.00084 -0.00043 0.00022 -0.00033 -0.00012 -0.00004 0.00028 -0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00999 -0.01103 -0.00541 -0.00528 -0.00498 -0.00096 -0.00095 -0.00096 -0.00024 -0.00029 -0.00026 0.00035 0.00037 0.00038 0.00039 0.00042 0.00023 0.00024 0.00024 -0.00045 -0.00045 -0.00044 -0.00109 -0.00002 -0.00169 -0.00061 -0.00023 0.00003 0.00034 0.00061 -0.01894 -0.01883 -0.01974 -0.01954 -0.01943 -0.02034 0.00021 -0.00005 0.00017 -0.00008 0.00010 -0.00013 0.00013 -0.00010 0.00131 0.00146 0.00032 0.00047 -0.00038 -0.00052 -0.00014 -0.00028 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -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 -0.00007 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00003 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00063 0.00070 0.00039 0.00038 0.00036 -0.00012 -0.00012 -0.00012 -0.00001 -0.00001 -0.00002 0.00021 0.00020 0.00022 -0.00030 -0.00029 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 0.00008 0.00000 0.00012 0.00005 0.00001 -0.00001 -0.00003 -0.00005 0.00116 0.00114 0.00121 0.00121 0.00119 0.00125 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00008 -0.00010 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 3.39917 3.46823 3.65826 3.06431 3.03354 3.03364 2.64105 2.72702 2.72729 2.66624 2.64139 2.84926 2.62379 2.61906 2.64425 2.04699 2.62838 2.04484 2.04682 2.06253 2.06245 2.06892 2.05983 2.06192 2.05997 2.05644 2.06392 2.06425 2.05661 2.06357 2.06401 1.75719 2.03735 2.04807 2.05024 1.75199 1.75691 1.76752 2.14025 2.11897 2.12058 2.06336 2.13857 2.08125 2.08429 2.07531 2.12270 2.13212 2.05488 2.09560 2.10500 2.10783 2.07035 2.06430 2.09369 2.12512 2.11529 2.07752 2.09034 1.94132 1.93464 1.93770 1.90125 1.87064 1.87584 1.94562 1.85816 1.92501 1.90313 1.92128 1.90929 1.84796 1.92710 1.92071 1.92460 1.91858 1.92364 1.84722 1.92690 1.92187 1.92422 1.91907 1.92330 1.33046 -1.84792 -1.16084 3.04878 0.97906 -0.87349 -3.10687 1.36655 -0.85137 1.37495 -3.10707 -0.82665 -3.05828 1.42768 -1.40432 1.78186 3.03133 0.94817 -1.17926 3.01651 0.93435 -1.19330 3.12040 0.01643 -0.02585 -3.12982 -0.00776 3.13540 3.13834 -0.00169 0.70371 2.82182 -1.37775 -2.44259 -0.32447 1.75914 -3.10018 0.03988 -0.00442 3.13564 3.10375 -0.05071 0.00777 3.13649 -3.11901 0.03194 -0.01340 3.13755 0.00119 3.13336 -3.12729 0.00487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.003134 0.000585 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.432592e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7988 1.8353 1.9359 1.6216 1.6053 1.6053 1.3976 1.4431 1.4432 1.4109 1.3978 1.5078 1.3884 1.3859 1.3993 1.0832 1.3909 1.0821 1.0831 1.0914 1.0914 1.0948 1.09 1.0911 1.0901 1.0882 1.0922 1.0924 1.0883 1.092 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 100.6838 116.731 117.3461 117.4699 100.3825 100.6637 101.2711 122.627 121.4083 121.4995 118.2218 122.5327 119.2449 119.4224 118.9051 121.6215 122.1648 117.7329 120.0685 120.6077 120.7695 118.6227 118.2759 119.9594 121.7604 121.1976 119.0327 119.7676 111.2301 110.8464 111.0202 108.9339 107.1824 107.476 111.4768 106.4636 110.2949 109.0408 110.0816 109.3941 105.88 110.4144 110.0481 110.2719 109.9265 110.2164 105.8382 110.4029 110.1146 110.2495 109.9549 110.1974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 76.194 -105.9179 -66.5334 174.6607 56.0755 -50.04 -178.0041 78.3043 -48.7791 78.7796 -178.0211 -47.3758 -175.2379 81.7875 -80.4444 102.1095 173.6774 54.321 -67.5715 172.8293 53.5303 -68.3749 178.7814 0.9414 -1.4879 -179.328 -0.4448 179.6457 179.8155 -0.094 40.253 161.613 -79.0085 -140.019 -18.659 100.7195 -177.6274 2.284 -0.253 179.6584 177.8329 -2.9051 0.4453 179.7073 -178.7014 1.8356 -0.7671 179.7698 0.0673 179.5265 -179.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0314300512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2089609999999 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10.523826 11.619381 10.124927 0.000000 9.154672 3.061210 2.892708 3.692622 2.091610 4.244597 7.212411 4.861976 7.437403 5.991217 5.190044 6.540457 8.458993 9.553969 1.092177 4.804363 6.076088 4.622485 7.054557 9.308707 8.429042 8.804919 9.602266 10.587281 8.979444 1.789041 0.000000 8.520093 3.882067 2.983558 2.961429 2.087220 4.300874 6.576842 4.175028 6.792071 5.352821 4.503208 5.884088 7.853858 9.243647 1.092354 5.274262 5.483561 3.944347 6.423185 8.579703 7.783894 8.404050 9.335547 10.271409 8.823809 1.785421 1.791826 0.000000 8.307090 4.445885 3.530565 4.482102 4.142414 2.030920 5.665372 4.981394 6.792100 4.630914 6.228086 7.021879 5.882484 8.136878 5.547951 1.088310 3.824811 6.731594 8.023735 6.942256 5.357151 5.843373 7.511859 9.168182 7.947574 5.949905 5.838955 6.156367 0.000000 8.148338 3.049302 2.888869 4.234401 3.731608 2.091452 5.773980 4.744711 6.615044 4.758487 5.740217 6.593000 6.301308 7.827343 4.931705 1.091996 4.303572 6.065008 7.469970 7.387469 6.068141 6.156932 7.351765 8.860303 7.405858 5.490446 4.895938 5.626853 1.788722 0.000000 9.187326 3.877223 2.992259 4.327640 3.028943 2.088068 6.578942 5.235942 7.524648 5.348162 6.377002 7.427397 7.119432 9.142032 4.289335 1.092226 4.706555 6.602826 8.353047 8.170421 6.680330 7.192238 8.675084 10.208934 8.807762 4.528781 4.513566 5.107871 1.785700 1.791366 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5878,-.5449,-.0432;-2.2643,-.5954,1.8714;-2.3996,.0519,.052;-1.3002,-.5027,-1.0032;-3.7547,-.2696,-.7463;-2.2649,1.6343,-.183;2.1674,.7275,-.7147;.0724,-.4841,-.7409;2.8108,-.4608,-.3089;.7856,.6933,-.9221;.697,-1.6601,-.3565;2.0712,-1.6371,-.1432;2.912,2.0217,-.9245;4.7299,.3033,1.5782;-4.3102,-1.6011,-.7792;-2.9952,2.5814,.6248;.249,1.583,-1.2285;.1142,-2.5613,-.2184;2.5828,-2.5406,.1653;3.8729,1.8502,-1.4129;2.3249,2.7136,-1.5309;3.1183,2.5153,.0307;4.4644,1.3577,1.5016;5.7752,.2204,1.8799;4.0993,-.1887,2.3188;-5.2706,-1.5106,-1.2828;-4.4492,-1.981,.2353;-3.6543,-2.2666,-1.345;-2.6219,3.5636,.3413;-2.8109,2.3988,1.6856;-4.0639,2.5126,.4104; 0.8117899 0.1867121 0.1772664 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= 476 476 476 476 476 MxSgAt= 31 MxSgA2= 31. 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= 466 RedAO= T EigKep= 1.79D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.47D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 -5.40595907e-01 6.93563332e-01 1.93476854e-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 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010879997 -0.003053791 0.004463838 -0.001096084 -0.010974196 -0.009630765 0.000054856 0.003400527 0.004493504 0.008484967 0.000156811 0.005594926 0.002257513 0.007420360 -0.000546153 -0.004572788 0.002964525 0.003925237 0.000092455 0.003124329 -0.000965189 -0.008906363 0.000136628 -0.001955287 0.000538455 -0.000485362 0.000692621 0.002186537 0.004875366 0.001557155 0.001295333 -0.004950350 0.002048724 -0.000866996 -0.005557876 -0.000205537 -0.000787624 0.004646731 0.000392191 -0.000470527 0.001163133 -0.006789791 0.006450664 -0.009246256 0.006758507 0.006101039 0.005084970 -0.010250355 0.001673011 -0.000351793 0.000040630 0.001190826 0.000164302 0.000258820 -0.000512114 -0.001065364 0.000003425 -0.001571101 -0.000159863 0.000625019 0.001373684 0.001311311 0.000633048 -0.000648148 -0.000041612 -0.002033725 0.000851766 0.001872686 -0.000054856 -0.001852827 -0.000254967 -0.000099819 0.001443024 -0.001648981 -0.000374243 0.001055743 0.001515622 0.000242463 0.000122719 -0.000170862 -0.001599574 -0.002260469 0.000392224 0.000987196 -0.001194078 0.001375698 0.000492974 -0.001086844 -0.001222450 -0.000393857 0.001533371 -0.000421505 0.001688871 0.010974196 0.003674371 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1753.84620962375 -1753.84637706380 -0.000167440050 -1753.84637851485 -0.000001451049 -1753.84637918225 -0.000000667399 -1753.84637924925 -0.000000067004 -1753.84637926153 -0.000000012279 -1753.84637926290 -0.000000001365 -1753.84637926293 -0.000000000035 -1753.84637926290 0.000000000035 -1753.84637926281 0.000000000089 -1753.84637926288 -0.000000000076 -1753.84637926 11 1.749644049430e+03 -7.197206266283e+03 2.166989767536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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) PT53984.200S 2024-09-19T11:09:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.035855 -0.217972 0.061528 -0.145938 -0.090969 -0.195523 0.533194 -0.229588 0.650025 -0.049421 -0.098661 -0.875167 -0.388865 -0.721141 -0.321893 -0.330007 0.126078 0.146258 0.150486 0.185834 0.140612 0.157663 0.160541 0.177713 0.178096 0.159554 0.188760 0.166976 0.159963 0.187352 0.170366 -0.00000 -88.84507 -88.81187 -77.21039 -19.17498 -19.16948 -19.16845 -10.24964 -10.24026 -10.23935 -10.20794 -10.20098 -10.19719 -10.18802 -10.18379 -10.18335 -10.17322 -7.93101 -7.89980 -6.69073 -5.89515 -5.89145 -5.88437 -5.86420 -5.85642 -5.85633 -4.85311 -4.85278 -4.85082 -1.11424 -1.06330 -1.05364 -0.87810 -0.80453 -0.78489 -0.77127 -0.73951 -0.71741 -0.71537 -0.70269 -0.65970 -0.61740 -0.61214 -0.57294 -0.54616 -0.53698 -0.50034 -0.49415 -0.48570 -0.47695 -0.47182 -0.46330 -0.46100 -0.44305 -0.43886 -0.43225 -0.42742 -0.41912 -0.41227 -0.40056 -0.38141 -0.37676 -0.37000 -0.35950 -0.34985 -0.34292 -0.33728 -0.32950 -0.32345 -0.26568 -0.25639 -0.25150 -0.25112 -0.23108 -0.03265 -0.02556 -0.00439 0.00374 0.00768 0.01219 0.01459 0.01798 0.02329 0.02862 0.03357 0.03764 0.04172 0.04538 0.05087 0.05179 0.05548 0.05804 0.06472 0.06700 0.06912 0.07517 0.07918 0.08020 0.08308 0.08522 0.08948 0.09506 0.09678 0.10129 0.10218 0.10555 0.10927 0.11119 0.12275 0.12575 0.12735 0.12921 0.13095 0.13959 0.14094 0.14916 0.15197 0.15668 0.15831 0.16180 0.16553 0.16593 0.17308 0.17739 0.17972 0.18366 0.18757 0.19213 0.19715 0.19949 0.20347 0.21132 0.21180 0.21883 0.22209 0.22467 0.23042 0.23426 0.23524 0.24501 0.24674 0.24950 0.25348 0.25997 0.26030 0.26492 0.27211 0.27380 0.28036 0.28156 0.28493 0.28849 0.29375 0.30108 0.30396 0.31107 0.31376 0.31728 0.32192 0.32716 0.32946 0.33409 0.34116 0.34807 0.36071 0.36600 0.37116 0.37378 0.37934 0.38418 0.38965 0.39844 0.40174 0.41003 0.41207 0.41768 0.41993 0.43461 0.44036 0.45571 0.46126 0.46683 0.48224 0.49170 0.50234 0.50426 0.51473 0.52717 0.53648 0.54054 0.54727 0.55639 0.56347 0.57371 0.58570 0.59937 0.60346 0.60778 0.61684 0.62097 0.62906 0.63401 0.64258 0.64810 0.65535 0.65994 0.66606 0.67334 0.67882 0.68125 0.68871 0.69985 0.70533 0.70703 0.71285 0.71441 0.72867 0.73404 0.74430 0.74672 0.76392 0.78179 0.79681 0.81156 0.82540 0.82923 0.84094 0.84307 0.85380 0.86217 0.87104 0.87306 0.89309 0.90220 0.91223 0.91889 0.92444 0.92606 0.93840 0.95613 0.96197 0.96426 0.98334 0.99250 1.00054 1.00722 1.00964 1.02760 1.04079 1.04533 1.05739 1.06313 1.07087 1.08472 1.09261 1.09930 1.12398 1.13041 1.14753 1.15991 1.16701 1.17964 1.19264 1.22944 1.24184 1.25889 1.27299 1.28285 1.29625 1.32551 1.33496 1.36248 1.37794 1.39615 1.40970 1.42880 1.43188 1.44381 1.45406 1.46789 1.48771 1.50255 1.51743 1.52771 1.53108 1.54237 1.54625 1.55039 1.55871 1.56236 1.57474 1.57770 1.58886 1.59570 1.60698 1.62599 1.63577 1.64794 1.65343 1.65738 1.66501 1.67460 1.67777 1.68119 1.69737 1.70160 1.71184 1.72187 1.74061 1.74652 1.76225 1.78123 1.78611 1.80110 1.81317 1.82969 1.85105 1.86833 1.87142 1.88619 1.89253 1.90540 1.91384 1.93738 1.95208 1.96113 1.96272 1.97819 1.98755 1.99970 2.01015 2.01903 2.03257 2.04541 2.05955 2.08209 2.11260 2.12045 2.12504 2.16205 2.16867 2.17141 2.19139 2.20055 2.20630 2.24925 2.28669 2.31413 2.36382 2.38721 2.40561 2.41837 2.42738 2.44780 2.45555 2.46715 2.47967 2.48553 2.49266 2.49940 2.51480 2.53415 2.54357 2.55560 2.56241 2.56560 2.60091 2.60349 2.61513 2.61816 2.62612 2.65776 2.67551 2.69134 2.70338 2.72372 2.74863 2.76648 2.76872 2.77960 2.80179 2.82025 2.83587 2.86296 2.87945 2.88898 2.89599 2.91516 2.91601 2.94321 2.95821 2.96662 2.98613 3.00789 3.02451 3.03647 3.07784 3.09295 3.10254 3.13280 3.16126 3.16993 3.22018 3.24197 3.27369 3.30955 3.36962 3.40388 3.41339 3.44814 3.55731 3.62890 3.66953 3.74010 3.74113 3.76857 3.77275 3.79519 3.79784 3.80225 3.81445 3.88169 3.99759 4.01283 4.06984 4.14446 4.15719 4.32937 4.84024 5.01060 5.02541 5.05379 5.09487 5.10777 5.16551 5.44714 5.49929 5.64587 7.23323 7.97718 7.99644 13.95443 13.98657 14.00940 17.37688 17.38785 17.40515 17.44627 17.49637 17.53792 23.54596 23.89193 23.89863 23.90517 23.91311 23.92367 23.97954 24.04122 24.09074 24.17647 49.87638 49.88130 49.91949 163.34765 189.17196 189.17658 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 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.051722 -0.140752 0.070557 -0.141958 -0.115608 -0.199212 0.571789 -0.531634 0.611651 0.029494 0.030167 -0.809296 -0.433535 -0.717166 -0.330363 -0.349793 0.142921 0.136561 0.152993 0.189477 0.143966 0.161933 0.164515 0.178735 0.181652 0.162685 0.190869 0.171103 0.162817 0.192595 0.174558 -0.00000 -5.41737440e-01 6.37541112e-01 -6.66551753e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3770 1.6205 -0.0169 2.1266 -110.3713 -106.0802 -123.6744 4.5354 8.9250 3.5015 3.0040 7.2951 -10.2991 4.5354 8.9250 3.5015 -103.5183 17.5254 -5.6338 -39.0375 14.5075 18.1016 5.6117 6.2784 -2.0847 -16.9049 -6294.3748 -1121.9834 -793.6204 162.0318 266.1217 -39.9127 16.9461 53.5882 -0.4048 -1197.0766 -1214.7681 -331.5260 61.2954 5.8536 1.9008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1753.8463793 6.434E-9 1.923E-6 1.2587405,1.2647493,-2.5234898,0.0771415,7.3778219,-7.0343066 C01 [X(C10H15O3P1S2)] 0.587511 0.5535522 -0.219985 0.000002520 0.000002326 0.000000400 -0.000000298 -0.000002957 0.000001155 -0.000002699 -0.000001070 0.000003296 -0.000000173 0.000000884 -0.000003453 0.000000184 0.000000750 -0.000001063 0.000002745 -0.000000769 0.000000614 0.000001401 0.000002704 -0.000001130 0.000000917 0.000000895 0.000001516 -0.000005733 0.000001155 -0.000000189 0.000001272 0.000000242 -0.000000730 -0.000001292 0.000001729 0.000002126 0.000001742 0.000002019 0.000002490 0.000001632 -0.000000436 -0.000001100 -0.000000541 -0.000000211 0.000002859 -0.000000561 -0.000001620 0.000002836 -0.000000577 -0.000003041 -0.000005358 0.000000439 0.000000947 -0.000001993 -0.000001361 0.000001287 0.000002838 -0.000001046 0.000001808 0.000003207 0.000000754 0.000002406 -0.000002436 0.000001274 0.000001524 -0.000003608 0.000000814 -0.000000157 -0.000002847 0.000000110 -0.000000606 -0.000000784 -0.000000604 -0.000000088 0.000000860 -0.000000676 -0.000001043 0.000001282 -0.000000612 0.000000683 0.000001435 -0.000000824 -0.000000412 0.000002275 -0.000000793 0.000001421 0.000001990 0.000001243 -0.000002933 -0.000002768 -0.000000030 -0.000004072 -0.000001201 0.000000772 -0.000003367 -0.000002519 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5925,-.2559,-.0863;2.3024,-1.4573,-1.3651;2.4187,-.1247,.0343;1.2425,-.1348,1.1505;3.7154,-.1597,.9799;2.3948,1.4181,-.4085;-2.1098,1.0494,.1602;-.1142,-.1531,.8155;-2.8252,-.1643,.2359;-.743,1.0303,.4522;-.8108,-1.3477,.9069;-2.1705,-1.3416,.6146;-2.7622,2.3524,-.2269;-4.6105,-.1465,-1.9182;4.1677,-1.3863,1.591;3.2235,1.9068,-1.4843;-.1528,1.9372,.4015;-.2927,-2.2552,1.188;-2.7368,-2.2632,.6708;-3.7506,2.4493,.2257;-2.1476,3.2006,.0796;-2.8954,2.4178,-1.3117;-4.2695,.8296,-2.2631;-5.6472,-.2908,-2.2265;-3.9917,-.9332,-2.35;5.1129,-1.1473,2.0744;4.3151,-2.1581,.8324;3.4432,-1.7229,2.336;2.9149,2.9368,-1.6526;3.0654,1.3126,-2.3868;4.2754,1.8759,-1.192; Gaussian 16 GINC-CIBELES22 ALCAMI Optimization Fenthion CONF35 gas EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5925,-.2559,-.0863;2.3024,-1.4573,-1.3651;2.4187,-.1247,.0343;1.2425,-.1348,1.1505;3.7154,-.1597,.9799;2.3948,1.4181,-.4085;-2.1098,1.0494,.1602;-.1142,-.1531,.8155;-2.8252,-.1643,.2359;-.743,1.0303,.4522;-.8108,-1.3477,.9069;-2.1705,-1.3416,.6146;-2.7622,2.3524,-.2269;-4.6105,-.1465,-1.9182;4.1677,-1.3863,1.591;3.2235,1.9068,-1.4843;-.1528,1.9372,.4015;-.2927,-2.2552,1.188;-2.7368,-2.2632,.6708;-3.7506,2.4493,.2257;-2.1476,3.2006,.0796;-2.8954,2.4178,-1.3117;-4.2695,.8296,-2.2631;-5.6472,-.2908,-2.2265;-3.9917,-.9332,-2.35;5.1129,-1.1473,2.0744;4.3151,-2.1581,.8324;3.4432,-1.7229,2.336;2.9149,2.9368,-1.6526;3.0654,1.3126,-2.3868;4.2754,1.8759,-1.192; Optimization Fenthion CONF35 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7988 1.8353 1.9359 1.6216 1.6053 1.6053 1.3976 1.4431 1.4432 1.4109 1.3978 1.5078 1.3884 1.3859 1.3993 1.0832 1.3909 1.0821 1.0831 1.0914 1.0914 1.0948 1.09 1.0911 1.0901 1.0882 1.0922 1.0924 1.0883 1.092 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 100.6838 116.731 117.3461 117.4699 100.3825 100.6637 101.2711 122.627 121.4083 121.4995 118.2218 122.5327 119.2449 119.4224 118.9051 121.6215 122.1648 117.7329 120.0685 120.6077 120.7695 118.6227 118.2759 119.9594 121.7604 121.1976 119.0327 119.7676 111.2301 110.8464 111.0202 108.9339 107.1824 107.476 111.4768 106.4636 110.2949 109.0408 110.0816 109.3941 105.88 110.4144 110.0481 110.2719 109.9265 110.2164 105.8382 110.4029 110.1146 110.2495 109.9549 110.1974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 19 76.194 -105.9179 -66.5334 174.6607 56.0755 -50.04 -178.0041 78.3043 -48.7791 78.7796 -178.0211 -47.3758 -175.2379 81.7875 -80.4444 102.1095 173.6774 54.321 -67.5715 172.8293 53.5303 -68.3749 178.7814 0.9414 -1.4879 -179.328 -0.4448 179.6457 179.8155 -0.094 40.253 161.613 -79.0085 -140.019 -18.659 100.7195 -177.6274 2.284 -0.253 179.6584 177.8329 -2.9051 0.4453 179.7073 -178.7014 1.8356 -0.7671 179.7698 0.0673 179.5265 -179.1807 0.2784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00158 0.00190 0.00202 0.00240 0.00307 0.00398 0.00569 0.00862 0.01368 0.01729 0.01822 0.02096 0.02195 0.02425 0.02579 0.02684 0.02796 0.05644 0.05847 0.07825 0.07990 0.08494 0.08504 0.08565 0.08569 0.10427 0.10813 0.11292 0.11628 0.11849 0.12062 0.12238 0.12536 0.12590 0.12769 0.13169 0.14122 0.14170 0.14420 0.14674 0.15223 0.15758 0.16301 0.17883 0.18239 0.18453 0.18667 0.18909 0.18959 0.19018 0.19508 0.20011 0.20952 0.21972 0.22390 0.24281 0.27642 0.28610 0.30328 0.31053 0.31728 0.32389 0.33057 0.33298 0.33408 0.33460 0.33756 0.33943 0.34084 0.34122 0.34280 0.34526 0.34766 0.35125 0.35801 0.35898 0.36017 0.36243 0.38400 0.38723 0.40097 0.42047 0.45155 0.46618 0.47306 0.50903 Angle between quadratic step and forces= 57.65 degrees. 1 2 0.00040246 0.00000012 0.00000010 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 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 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 3.39915 3.46821 3.65827 3.06431 3.03355 3.03365 2.64106 2.72702 2.72729 2.66624 2.64140 2.84926 2.62378 2.61906 2.64427 2.04700 2.62838 2.04484 2.04682 2.06253 2.06246 2.06893 2.05983 2.06192 2.05998 2.05644 2.06392 2.06425 2.05661 2.06357 2.06401 1.75726 2.03734 2.04808 2.05024 1.75200 1.75691 1.76751 2.14024 2.11897 2.12057 2.06336 2.13860 2.08122 2.08431 2.07529 2.12270 2.13218 2.05483 2.09559 2.10500 2.10782 2.07036 2.06430 2.09369 2.12512 2.11530 2.07751 2.09034 1.94133 1.93463 1.93767 1.90125 1.87069 1.87581 1.94564 1.85814 1.92501 1.90312 1.92129 1.90929 1.84795 1.92709 1.92070 1.92461 1.91858 1.92364 1.84722 1.92689 1.92186 1.92422 1.91907 1.92331 1.32984 -1.84862 -1.16123 3.04840 0.97870 -0.87336 -3.10676 1.36667 -0.85136 1.37496 -3.10705 -0.82686 -3.05848 1.42746 -1.40402 1.78215 3.03124 0.94808 -1.17934 3.01644 0.93428 -1.19337 3.12032 0.01643 -0.02597 -3.12986 -0.00776 3.13541 3.13837 -0.00164 0.70255 2.82068 -1.37896 -2.44379 -0.32566 1.75789 -3.10018 0.03986 -0.00442 3.13563 3.10377 -0.05070 0.00777 3.13648 -3.11893 0.03204 -0.01339 3.13758 0.00118 3.13333 -3.12729 0.00486 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00009 0.00008 0.00004 0.00004 0.00004 -0.00007 -0.00006 -0.00006 -0.00023 -0.00025 -0.00024 0.00070 0.00070 0.00072 -0.00002 -0.00002 0.00031 0.00031 0.00031 0.00024 0.00023 0.00023 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00017 0.00017 0.00018 0.00017 0.00018 0.00018 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00009 0.00008 0.00004 0.00004 0.00004 -0.00007 -0.00006 -0.00006 -0.00023 -0.00025 -0.00024 0.00070 0.00070 0.00072 -0.00002 -0.00002 0.00031 0.00031 0.00031 0.00024 0.00023 0.00023 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00017 0.00017 0.00018 0.00017 0.00018 0.00018 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 3.39914 3.46820 3.65827 3.06431 3.03354 3.03365 2.64105 2.72703 2.72729 2.66625 2.64140 2.84926 2.62378 2.61906 2.64427 2.04700 2.62837 2.04484 2.04682 2.06253 2.06246 2.06893 2.05983 2.06192 2.05998 2.05644 2.06392 2.06425 2.05661 2.06357 2.06401 1.75727 2.03734 2.04808 2.05024 1.75198 1.75693 1.76752 2.14026 2.11894 2.12062 2.06336 2.13859 2.08122 2.08431 2.07529 2.12269 2.13218 2.05484 2.09558 2.10500 2.10782 2.07036 2.06431 2.09369 2.12511 2.11530 2.07751 2.09034 1.94133 1.93464 1.93767 1.90125 1.87067 1.87581 1.94564 1.85814 1.92501 1.90312 1.92128 1.90928 1.84795 1.92709 1.92071 1.92461 1.91858 1.92364 1.84721 1.92689 1.92188 1.92424 1.91907 1.92330 1.32992 -1.84854 -1.16119 3.04844 0.97874 -0.87343 -3.10681 1.36661 -0.85158 1.37472 -3.10729 -0.82616 -3.05778 1.42818 -1.40404 1.78213 3.03155 0.94839 -1.17903 3.01668 0.93451 -1.19314 3.12031 0.01642 -0.02598 -3.12987 -0.00776 3.13542 3.13837 -0.00163 0.70272 2.82085 -1.37878 -2.44362 -0.32548 1.75807 -3.10018 0.03986 -0.00441 3.13562 3.10376 -0.05071 0.00776 3.13648 -3.11892 0.03204 -0.01339 3.13757 0.00118 3.13334 -3.12729 0.00487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.002502 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.183139e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 14 3 4 5 6 8 15 16 9 10 13 10 11 12 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7988 1.8353 1.9359 1.6216 1.6053 1.6053 1.3976 1.4431 1.4432 1.4109 1.3978 1.5078 1.3884 1.3859 1.3993 1.0832 1.3909 1.0821 1.0831 1.0914 1.0914 1.0948 1.09 1.0911 1.0901 1.0882 1.0922 1.0924 1.0883 1.092 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 2 4 4 5 3 3 3 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 7 7 7 20 20 21 1 1 1 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 3 3 3 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 14 4 5 6 5 6 6 8 15 16 10 13 13 10 11 11 7 12 12 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 100.6838 116.731 117.3461 117.4699 100.3825 100.6637 101.2711 122.627 121.4083 121.4995 118.2218 122.5327 119.2449 119.4224 118.9051 121.6215 122.1648 117.7329 120.0685 120.6077 120.7695 118.6227 118.2759 119.9594 121.7604 121.1976 119.0327 119.7676 111.2301 110.8464 111.0202 108.9339 107.1824 107.476 111.4768 106.4636 110.2949 109.0408 110.0816 109.3941 105.88 110.4144 110.0481 110.2719 109.9265 110.2164 105.8382 110.4029 110.1146 110.2495 109.9549 110.1974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 2 5 6 2 4 6 2 4 5 3 3 3 3 3 3 3 3 10 10 13 13 9 9 13 13 9 9 9 10 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 9 9 14 14 14 4 4 4 5 5 5 6 6 6 8 8 15 15 15 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 12 23 24 25 8 8 8 15 15 15 16 16 16 10 11 26 27 28 29 30 31 1 12 1 12 8 17 8 17 20 21 22 20 21 22 7 17 7 17 12 18 12 18 11 19 11 19 9 19 9 76.194 -105.9179 -66.5334 174.6607 56.0755 -50.04 -178.0041 78.3043 -48.7791 78.7796 -178.0211 -47.3758 -175.2379 81.7875 -80.4444 102.1095 173.6774 54.321 -67.5715 172.8293 53.5303 -68.3749 178.7814 0.9414 -1.4879 -179.328 -0.4448 179.6457 179.8155 -0.094 40.253 161.613 -79.0085 -140.019 -18.659 100.7195 -177.6274 2.284 -0.253 179.6584 177.8329 -2.9051 0.4453 179.7073 -178.7014 1.8356 -0.7671 179.7698 0.0673 179.5265 -179.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 738 482 73 73 1526.7574182778 31 31 31 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 -0.0313482232 0.000000 7.114709 0.000000 7.013462 1.935872 0.000000 5.965936 3.033323 1.621562 0.000000 8.376590 3.029786 1.605283 2.478838 0.000000 7.192259 3.031797 1.605338 2.483943 2.482219 0.000000 2.815728 5.298867 4.679916 3.690693 6.005545 4.555309 0.000000 4.569402 3.506610 2.650758 1.397588 3.833086 3.203415 2.420290 0.000000 1.798755 5.525202 5.247931 4.169434 6.582789 5.492549 1.410915 2.772344 0.000000 4.094265 4.331937 3.391916 2.405728 4.644549 3.276747 1.397768 1.388445 2.410317 0.000000 4.059611 3.855660 3.561810 2.397212 4.680022 4.433509 2.826886 1.385948 2.430803 2.422082 0.000000 2.745191 4.892851 4.783150 3.659629 6.014523 5.431876 2.434553 2.383641 1.399286 2.773143 1.390876 0.000000 3.189477 6.438917 5.748563 4.911370 7.051689 5.244084 1.507763 3.791578 2.559707 2.507254 4.334139 3.834571 0.000000 1.835297 7.057787 7.295342 6.608752 8.815878 7.334938 3.464640 5.262168 2.797831 4.686311 4.884925 3.714396 3.538528 0.000000 8.990664 3.496128 2.659675 3.211948 1.443078 3.873766 6.883767 4.522874 7.227031 5.590305 5.025344 6.413133 8.081202 9.534557 0.000000 8.229315 3.489968 2.661027 3.877478 3.253473 1.443218 5.646573 4.546690 6.620862 4.500173 5.708353 6.637265 6.132543 8.110220 4.603659 0.000000 4.975804 4.546597 3.316453 2.607915 4.437835 2.723171 2.162477 2.131221 3.403790 1.083223 3.388102 3.855833 2.715942 5.440037 5.579155 3.867342 0.000000 4.910185 3.726852 3.636109 2.618098 4.527557 4.823346 3.908782 2.142341 3.419362 3.396879 1.082083 2.165607 5.415769 5.721775 4.562012 6.068516 4.267838 0.000000 2.836598 5.494395 5.617601 4.538253 6.793468 6.407085 3.409865 3.369279 2.145285 3.856223 2.145602 1.083130 4.702169 3.833286 7.020520 7.586761 4.938957 2.498291 0.000000 2.850289 7.377795 6.687511 5.697787 7.944634 6.263524 2.157872 4.510442 2.772672 3.333271 4.850222 4.125436 1.091443 3.474801 8.903676 7.201163 3.638354 5.917445 4.840871 0.000000 4.237014 6.601977 5.648986 4.874944 6.817413 4.903964 2.153071 3.990439 3.436059 2.611895 4.812405 4.573697 1.091404 4.610889 7.950280 5.741807 2.383098 5.868169 5.527225 1.776358 0.000000 3.395624 6.483557 6.042799 5.449838 7.456361 5.459029 2.157832 4.343898 3.011208 3.109537 4.842229 4.285919 1.094830 3.144082 8.531320 6.142603 3.269199 5.904186 5.085985 1.759519 1.762808 0.000000 2.453836 7.016147 7.135853 6.554826 8.674924 6.942504 3.253500 5.264071 3.052719 4.455277 5.172335 4.171464 2.955793 1.090014 9.536777 7.609954 5.027316 6.102578 4.530197 3.014443 3.951212 2.305574 0.000000 2.386195 8.080774 8.378349 7.674436 9.897265 8.420130 4.472749 6.315615 3.747371 5.742096 5.858882 4.611172 4.394023 1.091123 10.587945 9.168911 6.485231 6.647436 4.555758 4.137405 5.454768 3.968064 1.776148 0.000000 2.438129 6.392196 6.887029 6.347332 8.431232 7.077088 3.711297 5.066017 2.939214 4.718267 4.571427 3.503181 4.100533 1.090092 9.072585 7.802159 5.526942 5.286573 3.531144 4.258425 5.137327 3.675513 1.786729 1.780106 0.000000 9.982887 4.452529 3.530766 4.105867 2.031277 4.487113 7.788228 5.467662 8.207299 6.454824 6.040913 7.430824 8.919687 10.558716 1.088220 5.055846 6.327715 5.588666 8.051914 9.742438 8.694728 9.397210 10.523826 11.619381 10.124927 0.000000 9.154672 3.061210 2.892708 3.692622 2.091610 4.244597 7.212411 4.861976 7.437403 5.991217 5.190044 6.540457 8.458993 9.553969 1.092177 4.804363 6.076088 4.622485 7.054557 9.308707 8.429042 8.804919 9.602266 10.587281 8.979444 1.789041 0.000000 8.520093 3.882067 2.983558 2.961429 2.087220 4.300874 6.576842 4.175028 6.792071 5.352821 4.503208 5.884088 7.853858 9.243647 1.092354 5.274262 5.483561 3.944347 6.423185 8.579703 7.783894 8.404050 9.335547 10.271409 8.823809 1.785421 1.791826 0.000000 8.307090 4.445885 3.530565 4.482102 4.142414 2.030920 5.665372 4.981394 6.792100 4.630914 6.228086 7.021879 5.882484 8.136878 5.547951 1.088310 3.824811 6.731594 8.023735 6.942256 5.357151 5.843373 7.511859 9.168182 7.947574 5.949905 5.838955 6.156367 0.000000 8.148338 3.049302 2.888869 4.234401 3.731608 2.091452 5.773980 4.744711 6.615044 4.758487 5.740217 6.593000 6.301308 7.827343 4.931705 1.091996 4.303572 6.065008 7.469970 7.387469 6.068141 6.156932 7.351765 8.860303 7.405858 5.490446 4.895938 5.626853 1.788722 0.000000 9.187326 3.877223 2.992259 4.327640 3.028943 2.088068 6.578942 5.235942 7.524648 5.348162 6.377002 7.427397 7.119432 9.142032 4.289335 1.092226 4.706555 6.602826 8.353047 8.170421 6.680330 7.192238 8.675084 10.208934 8.807762 4.528781 4.513566 5.107871 1.785700 1.791366 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5878,-.5449,-.0432;-2.2643,-.5954,1.8714;-2.3996,.0519,.052;-1.3002,-.5027,-1.0032;-3.7547,-.2696,-.7463;-2.2649,1.6343,-.183;2.1674,.7275,-.7147;.0724,-.4841,-.7409;2.8108,-.4608,-.3089;.7856,.6933,-.9221;.697,-1.6601,-.3565;2.0712,-1.6371,-.1432;2.912,2.0217,-.9245;4.7299,.3033,1.5782;-4.3102,-1.6011,-.7792;-2.9952,2.5814,.6248;.249,1.583,-1.2285;.1142,-2.5613,-.2184;2.5828,-2.5406,.1653;3.8729,1.8502,-1.4129;2.3249,2.7136,-1.5309;3.1183,2.5153,.0307;4.4644,1.3577,1.5016;5.7752,.2204,1.8799;4.0993,-.1887,2.3188;-5.2706,-1.5106,-1.2828;-4.4492,-1.981,.2353;-3.6543,-2.2666,-1.345;-2.6219,3.5636,.3413;-2.8109,2.3988,1.6856;-4.0639,2.5126,.4104; 0.8117899 0.1867121 0.1772664 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= 466 RedAO= T EigKep= 1.79D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.47D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.84637926297 -1753.84637926301 -0.000000000037 -1753.84637926 2 1.749644049434e+03 -7.197206265768e+03 2.166989767016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9582 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= 800000000 NMat= 93 IRICut= 232 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.57% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.98D-14 1.04D-09 XBig12= 2.12D+02 4.68D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.98D-14 1.04D-09 XBig12= 5.03D+01 1.34D+00. 93 vectors produced by pass 2 Test12= 2.98D-14 1.04D-09 XBig12= 5.07D-01 6.33D-02. 93 vectors produced by pass 3 Test12= 2.98D-14 1.04D-09 XBig12= 1.81D-03 4.08D-03. 93 vectors produced by pass 4 Test12= 2.98D-14 1.04D-09 XBig12= 1.35D-05 4.10D-04. 82 vectors produced by pass 5 Test12= 2.98D-14 1.04D-09 XBig12= 2.91D-08 1.30D-05. 29 vectors produced by pass 6 Test12= 2.98D-14 1.04D-09 XBig12= 4.40D-11 4.88D-07. 3 vectors produced by pass 7 Test12= 2.98D-14 1.04D-09 XBig12= 5.31D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 579 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.451 6.582 181.662 11.203 -6.275 154.077 311.049 7.007 286.538 21.325 -21.468 254.145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16857.800S 2024-09-19T11:45:16.000 -88.84507 -88.81187 -77.21039 -19.17498 -19.16948 -19.16845 -10.24964 -10.24026 -10.23935 -10.20794 -10.20098 -10.19719 -10.18802 -10.18379 -10.18335 -10.17322 -7.93101 -7.89980 -6.69073 -5.89515 -5.89145 -5.88437 -5.86420 -5.85642 -5.85633 -4.85311 -4.85278 -4.85082 -1.11424 -1.06330 -1.05364 -0.87810 -0.80453 -0.78489 -0.77127 -0.73951 -0.71741 -0.71537 -0.70269 -0.65970 -0.61740 -0.61214 -0.57294 -0.54616 -0.53698 -0.50034 -0.49415 -0.48570 -0.47695 -0.47182 -0.46330 -0.46100 -0.44305 -0.43886 -0.43225 -0.42742 -0.41912 -0.41227 -0.40056 -0.38141 -0.37676 -0.37000 -0.35950 -0.34985 -0.34292 -0.33728 -0.32950 -0.32345 -0.26568 -0.25639 -0.25150 -0.25112 -0.23108 -0.03265 -0.02556 -0.00439 0.00374 0.00768 0.01219 0.01459 0.01798 0.02329 0.02862 0.03357 0.03764 0.04172 0.04538 0.05087 0.05179 0.05548 0.05804 0.06472 0.06700 0.06912 0.07517 0.07918 0.08020 0.08308 0.08522 0.08948 0.09506 0.09678 0.10129 0.10218 0.10555 0.10927 0.11119 0.12275 0.12575 0.12735 0.12921 0.13095 0.13959 0.14094 0.14916 0.15197 0.15668 0.15831 0.16180 0.16553 0.16593 0.17308 0.17739 0.17972 0.18366 0.18757 0.19213 0.19715 0.19949 0.20347 0.21132 0.21180 0.21883 0.22209 0.22467 0.23042 0.23426 0.23524 0.24501 0.24674 0.24950 0.25348 0.25997 0.26030 0.26492 0.27211 0.27380 0.28036 0.28156 0.28493 0.28849 0.29375 0.30108 0.30396 0.31107 0.31376 0.31728 0.32192 0.32716 0.32946 0.33409 0.34116 0.34807 0.36071 0.36600 0.37116 0.37378 0.37934 0.38418 0.38965 0.39844 0.40174 0.41003 0.41207 0.41768 0.41993 0.43461 0.44036 0.45571 0.46126 0.46683 0.48224 0.49170 0.50234 0.50426 0.51473 0.52717 0.53648 0.54054 0.54727 0.55639 0.56347 0.57371 0.58570 0.59937 0.60346 0.60778 0.61684 0.62097 0.62906 0.63401 0.64258 0.64810 0.65535 0.65994 0.66606 0.67334 0.67882 0.68125 0.68871 0.69985 0.70533 0.70703 0.71285 0.71441 0.72867 0.73404 0.74430 0.74672 0.76392 0.78179 0.79681 0.81156 0.82540 0.82923 0.84094 0.84307 0.85380 0.86217 0.87104 0.87306 0.89309 0.90220 0.91223 0.91889 0.92444 0.92606 0.93840 0.95613 0.96197 0.96426 0.98334 0.99250 1.00054 1.00722 1.00964 1.02760 1.04079 1.04533 1.05739 1.06313 1.07087 1.08472 1.09261 1.09930 1.12398 1.13041 1.14753 1.15991 1.16701 1.17964 1.19264 1.22944 1.24184 1.25889 1.27299 1.28285 1.29625 1.32551 1.33496 1.36248 1.37794 1.39615 1.40970 1.42880 1.43188 1.44381 1.45406 1.46789 1.48771 1.50255 1.51743 1.52771 1.53108 1.54237 1.54625 1.55039 1.55871 1.56236 1.57474 1.57770 1.58886 1.59570 1.60698 1.62599 1.63577 1.64794 1.65343 1.65738 1.66501 1.67460 1.67777 1.68119 1.69737 1.70160 1.71184 1.72187 1.74061 1.74652 1.76225 1.78123 1.78611 1.80110 1.81317 1.82969 1.85105 1.86833 1.87142 1.88619 1.89253 1.90540 1.91384 1.93738 1.95208 1.96113 1.96272 1.97819 1.98755 1.99970 2.01015 2.01903 2.03257 2.04541 2.05955 2.08209 2.11260 2.12045 2.12504 2.16205 2.16867 2.17141 2.19139 2.20055 2.20630 2.24925 2.28669 2.31413 2.36382 2.38721 2.40561 2.41837 2.42738 2.44780 2.45555 2.46715 2.47967 2.48553 2.49266 2.49940 2.51480 2.53415 2.54357 2.55560 2.56241 2.56560 2.60091 2.60349 2.61513 2.61816 2.62612 2.65776 2.67551 2.69134 2.70338 2.72372 2.74863 2.76648 2.76872 2.77960 2.80179 2.82025 2.83587 2.86296 2.87945 2.88898 2.89599 2.91516 2.91601 2.94321 2.95821 2.96662 2.98613 3.00789 3.02451 3.03647 3.07784 3.09295 3.10254 3.13280 3.16126 3.16993 3.22018 3.24197 3.27369 3.30955 3.36962 3.40388 3.41339 3.44814 3.55731 3.62890 3.66953 3.74010 3.74113 3.76857 3.77275 3.79519 3.79784 3.80225 3.81445 3.88169 3.99759 4.01283 4.06984 4.14446 4.15719 4.32937 4.84024 5.01060 5.02541 5.05379 5.09487 5.10777 5.16551 5.44714 5.49929 5.64587 7.23323 7.97718 7.99644 13.95443 13.98657 14.00940 17.37688 17.38785 17.40515 17.44627 17.49637 17.53792 23.54596 23.89193 23.89863 23.90517 23.91311 23.92367 23.97954 24.04122 24.09074 24.17647 49.87638 49.88130 49.91949 163.34765 189.17196 189.17658 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 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.051722 -0.140752 0.070557 -0.141958 -0.115608 -0.199212 0.571789 -0.531635 0.611651 0.029494 0.030167 -0.809296 -0.433535 -0.717166 -0.330363 -0.349793 0.142921 0.136561 0.152993 0.189477 0.143966 0.161933 0.164515 0.178735 0.181652 0.162685 0.190869 0.171103 0.162817 0.192595 0.174558 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 C C C C C C C C C C -0.051722 -0.140752 0.070557 -0.141958 -0.115608 -0.199212 0.571789 -0.531635 0.611651 0.172416 0.166728 -0.656303 0.061842 -0.192263 0.194295 0.180176 0.00000 -5.41737286e-01 6.37541336e-01 -6.66549994e-03 2.40451349e+02 6.58234668e+00 1.81661740e+02 1.12028376e+01 -6.27475604e+00 1.54076815e+02 -5.6615 -3.4268 -0.0018 0.0015 0.0023 5.4949 10.8463 26.5862 33.5067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7060 26.5385 33.5021 39.1816 51.9411 77.7399 97.7366 112.0256 116.8698 124.5878 146.9434 170.6440 184.5361 192.2075 213.0141 225.4843 269.9929 282.0426 336.4730 342.1851 373.7964 404.0516 441.3513 442.8506 465.8772 504.3590 551.3707 567.3463 604.4436 647.2697 686.8465 719.9455 730.4009 807.6561 816.5104 832.6513 864.2209 900.0518 964.6597 969.5516 979.2167 990.9350 1025.8066 1049.5195 1057.6485 1068.6629 1073.7376 1143.9782 1172.3391 1172.9253 1180.0630 1194.0866 1194.9537 1244.5294 1296.0618 1307.7516 1353.9706 1416.1962 1427.4216 1464.1840 1471.3398 1473.2235 1479.9561 1483.1623 1489.1404 1490.9167 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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 Fenthion CONF35 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 738 482 73 73 1526.7574182778 31 31 31 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 -0.0313482232 0.000000 7.114709 0.000000 7.013462 1.935872 0.000000 5.965936 3.033323 1.621562 0.000000 8.376590 3.029786 1.605283 2.478838 0.000000 7.192259 3.031797 1.605338 2.483943 2.482219 0.000000 2.815728 5.298867 4.679916 3.690693 6.005545 4.555309 0.000000 4.569402 3.506610 2.650758 1.397588 3.833086 3.203415 2.420290 0.000000 1.798755 5.525202 5.247931 4.169434 6.582789 5.492549 1.410915 2.772344 0.000000 4.094265 4.331937 3.391916 2.405728 4.644549 3.276747 1.397768 1.388445 2.410317 0.000000 4.059611 3.855660 3.561810 2.397212 4.680022 4.433509 2.826886 1.385948 2.430803 2.422082 0.000000 2.745191 4.892851 4.783150 3.659629 6.014523 5.431876 2.434553 2.383641 1.399286 2.773143 1.390876 0.000000 3.189477 6.438917 5.748563 4.911370 7.051689 5.244084 1.507763 3.791578 2.559707 2.507254 4.334139 3.834571 0.000000 1.835297 7.057787 7.295342 6.608752 8.815878 7.334938 3.464640 5.262168 2.797831 4.686311 4.884925 3.714396 3.538528 0.000000 8.990664 3.496128 2.659675 3.211948 1.443078 3.873766 6.883767 4.522874 7.227031 5.590305 5.025344 6.413133 8.081202 9.534557 0.000000 8.229315 3.489968 2.661027 3.877478 3.253473 1.443218 5.646573 4.546690 6.620862 4.500173 5.708353 6.637265 6.132543 8.110220 4.603659 0.000000 4.975804 4.546597 3.316453 2.607915 4.437835 2.723171 2.162477 2.131221 3.403790 1.083223 3.388102 3.855833 2.715942 5.440037 5.579155 3.867342 0.000000 4.910185 3.726852 3.636109 2.618098 4.527557 4.823346 3.908782 2.142341 3.419362 3.396879 1.082083 2.165607 5.415769 5.721775 4.562012 6.068516 4.267838 0.000000 2.836598 5.494395 5.617601 4.538253 6.793468 6.407085 3.409865 3.369279 2.145285 3.856223 2.145602 1.083130 4.702169 3.833286 7.020520 7.586761 4.938957 2.498291 0.000000 2.850289 7.377795 6.687511 5.697787 7.944634 6.263524 2.157872 4.510442 2.772672 3.333271 4.850222 4.125436 1.091443 3.474801 8.903676 7.201163 3.638354 5.917445 4.840871 0.000000 4.237014 6.601977 5.648986 4.874944 6.817413 4.903964 2.153071 3.990439 3.436059 2.611895 4.812405 4.573697 1.091404 4.610889 7.950280 5.741807 2.383098 5.868169 5.527225 1.776358 0.000000 3.395624 6.483557 6.042799 5.449838 7.456361 5.459029 2.157832 4.343898 3.011208 3.109537 4.842229 4.285919 1.094830 3.144082 8.531320 6.142603 3.269199 5.904186 5.085985 1.759519 1.762808 0.000000 2.453836 7.016147 7.135853 6.554826 8.674924 6.942504 3.253500 5.264071 3.052719 4.455277 5.172335 4.171464 2.955793 1.090014 9.536777 7.609954 5.027316 6.102578 4.530197 3.014443 3.951212 2.305574 0.000000 2.386195 8.080774 8.378349 7.674436 9.897265 8.420130 4.472749 6.315615 3.747371 5.742096 5.858882 4.611172 4.394023 1.091123 10.587945 9.168911 6.485231 6.647436 4.555758 4.137405 5.454768 3.968064 1.776148 0.000000 2.438129 6.392196 6.887029 6.347332 8.431232 7.077088 3.711297 5.066017 2.939214 4.718267 4.571427 3.503181 4.100533 1.090092 9.072585 7.802159 5.526942 5.286573 3.531144 4.258425 5.137327 3.675513 1.786729 1.780106 0.000000 9.982887 4.452529 3.530766 4.105867 2.031277 4.487113 7.788228 5.467662 8.207299 6.454824 6.040913 7.430824 8.919687 10.558716 1.088220 5.055846 6.327715 5.588666 8.051914 9.742438 8.694728 9.397210 10.523826 11.619381 10.124927 0.000000 9.154672 3.061210 2.892708 3.692622 2.091610 4.244597 7.212411 4.861976 7.437403 5.991217 5.190044 6.540457 8.458993 9.553969 1.092177 4.804363 6.076088 4.622485 7.054557 9.308707 8.429042 8.804919 9.602266 10.587281 8.979444 1.789041 0.000000 8.520093 3.882067 2.983558 2.961429 2.087220 4.300874 6.576842 4.175028 6.792071 5.352821 4.503208 5.884088 7.853858 9.243647 1.092354 5.274262 5.483561 3.944347 6.423185 8.579703 7.783894 8.404050 9.335547 10.271409 8.823809 1.785421 1.791826 0.000000 8.307090 4.445885 3.530565 4.482102 4.142414 2.030920 5.665372 4.981394 6.792100 4.630914 6.228086 7.021879 5.882484 8.136878 5.547951 1.088310 3.824811 6.731594 8.023735 6.942256 5.357151 5.843373 7.511859 9.168182 7.947574 5.949905 5.838955 6.156367 0.000000 8.148338 3.049302 2.888869 4.234401 3.731608 2.091452 5.773980 4.744711 6.615044 4.758487 5.740217 6.593000 6.301308 7.827343 4.931705 1.091996 4.303572 6.065008 7.469970 7.387469 6.068141 6.156932 7.351765 8.860303 7.405858 5.490446 4.895938 5.626853 1.788722 0.000000 9.187326 3.877223 2.992259 4.327640 3.028943 2.088068 6.578942 5.235942 7.524648 5.348162 6.377002 7.427397 7.119432 9.142032 4.289335 1.092226 4.706555 6.602826 8.353047 8.170421 6.680330 7.192238 8.675084 10.208934 8.807762 4.528781 4.513566 5.107871 1.785700 1.791366 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5878,-.5449,-.0432;-2.2643,-.5954,1.8714;-2.3996,.0519,.052;-1.3002,-.5027,-1.0032;-3.7547,-.2696,-.7463;-2.2649,1.6343,-.183;2.1674,.7275,-.7147;.0724,-.4841,-.7409;2.8108,-.4608,-.3089;.7856,.6933,-.9221;.697,-1.6601,-.3565;2.0712,-1.6371,-.1432;2.912,2.0217,-.9245;4.7299,.3033,1.5782;-4.3102,-1.6011,-.7792;-2.9952,2.5814,.6248;.249,1.583,-1.2285;.1142,-2.5613,-.2184;2.5828,-2.5406,.1653;3.8729,1.8502,-1.4129;2.3249,2.7136,-1.5309;3.1183,2.5153,.0307;4.4644,1.3577,1.5016;5.7752,.2204,1.8799;4.0993,-.1887,2.3188;-5.2706,-1.5106,-1.2828;-4.4492,-1.981,.2353;-3.6543,-2.2666,-1.345;-2.6219,3.5636,.3413;-2.8109,2.3988,1.6856;-4.0639,2.5126,.4104; 0.8117899 0.1867121 0.1772664 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= 466 RedAO= T EigKep= 1.79D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.47D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.84637926294 -1753.84637926 1 1.749644049387e+03 -7.197206265774e+03 2.166989767069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 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. PT126.700S 2024-09-19T11:45:32.000 -88.84507 -88.81187 -77.21039 -19.17498 -19.16948 -19.16845 -10.24964 -10.24026 -10.23935 -10.20794 -10.20098 -10.19719 -10.18802 -10.18379 -10.18335 -10.17322 -7.93101 -7.89980 -6.69073 -5.89515 -5.89145 -5.88437 -5.86420 -5.85642 -5.85633 -4.85311 -4.85278 -4.85082 -1.11424 -1.06330 -1.05364 -0.87810 -0.80453 -0.78489 -0.77127 -0.73951 -0.71741 -0.71537 -0.70269 -0.65970 -0.61740 -0.61214 -0.57294 -0.54616 -0.53698 -0.50034 -0.49415 -0.48570 -0.47695 -0.47182 -0.46330 -0.46100 -0.44305 -0.43886 -0.43225 -0.42742 -0.41912 -0.41227 -0.40056 -0.38141 -0.37676 -0.37000 -0.35950 -0.34985 -0.34292 -0.33728 -0.32950 -0.32345 -0.26568 -0.25639 -0.25150 -0.25112 -0.23108 -0.03265 -0.02556 -0.00439 0.00374 0.00768 0.01219 0.01459 0.01798 0.02329 0.02862 0.03357 0.03764 0.04172 0.04538 0.05087 0.05179 0.05548 0.05804 0.06472 0.06700 0.06912 0.07517 0.07918 0.08020 0.08308 0.08522 0.08948 0.09506 0.09678 0.10129 0.10218 0.10555 0.10927 0.11119 0.12275 0.12575 0.12735 0.12921 0.13095 0.13959 0.14094 0.14916 0.15197 0.15668 0.15831 0.16180 0.16553 0.16593 0.17308 0.17739 0.17972 0.18366 0.18757 0.19213 0.19715 0.19949 0.20347 0.21132 0.21180 0.21883 0.22209 0.22467 0.23042 0.23426 0.23524 0.24501 0.24674 0.24950 0.25348 0.25997 0.26030 0.26492 0.27211 0.27380 0.28036 0.28156 0.28493 0.28849 0.29375 0.30108 0.30396 0.31107 0.31376 0.31728 0.32192 0.32716 0.32946 0.33409 0.34116 0.34807 0.36071 0.36600 0.37116 0.37378 0.37934 0.38418 0.38965 0.39844 0.40174 0.41003 0.41207 0.41768 0.41993 0.43461 0.44036 0.45571 0.46126 0.46683 0.48224 0.49170 0.50234 0.50426 0.51473 0.52717 0.53648 0.54054 0.54727 0.55639 0.56347 0.57371 0.58570 0.59937 0.60346 0.60778 0.61684 0.62097 0.62906 0.63401 0.64258 0.64810 0.65535 0.65994 0.66606 0.67334 0.67882 0.68125 0.68871 0.69985 0.70533 0.70703 0.71285 0.71441 0.72867 0.73404 0.74430 0.74672 0.76392 0.78179 0.79681 0.81156 0.82540 0.82923 0.84094 0.84307 0.85380 0.86217 0.87104 0.87306 0.89309 0.90220 0.91223 0.91889 0.92444 0.92606 0.93840 0.95613 0.96197 0.96426 0.98334 0.99250 1.00054 1.00722 1.00964 1.02760 1.04079 1.04533 1.05739 1.06313 1.07087 1.08472 1.09261 1.09930 1.12398 1.13041 1.14753 1.15991 1.16701 1.17964 1.19264 1.22944 1.24184 1.25889 1.27299 1.28285 1.29625 1.32551 1.33496 1.36248 1.37794 1.39615 1.40970 1.42880 1.43188 1.44381 1.45406 1.46789 1.48771 1.50255 1.51743 1.52771 1.53108 1.54237 1.54625 1.55039 1.55871 1.56236 1.57474 1.57770 1.58886 1.59570 1.60698 1.62599 1.63577 1.64794 1.65343 1.65738 1.66501 1.67460 1.67777 1.68119 1.69737 1.70160 1.71184 1.72187 1.74061 1.74652 1.76225 1.78123 1.78611 1.80110 1.81317 1.82969 1.85105 1.86833 1.87142 1.88619 1.89253 1.90540 1.91384 1.93738 1.95208 1.96113 1.96272 1.97819 1.98755 1.99970 2.01015 2.01903 2.03257 2.04541 2.05955 2.08209 2.11260 2.12045 2.12504 2.16205 2.16867 2.17141 2.19139 2.20055 2.20630 2.24925 2.28669 2.31413 2.36382 2.38721 2.40561 2.41837 2.42738 2.44780 2.45555 2.46715 2.47967 2.48553 2.49266 2.49940 2.51480 2.53415 2.54357 2.55560 2.56241 2.56560 2.60091 2.60349 2.61513 2.61816 2.62612 2.65776 2.67551 2.69134 2.70338 2.72372 2.74863 2.76648 2.76872 2.77960 2.80179 2.82025 2.83587 2.86296 2.87945 2.88898 2.89599 2.91516 2.91601 2.94321 2.95821 2.96662 2.98613 3.00789 3.02451 3.03647 3.07784 3.09295 3.10254 3.13280 3.16126 3.16993 3.22018 3.24197 3.27369 3.30955 3.36962 3.40388 3.41339 3.44814 3.55731 3.62890 3.66953 3.74010 3.74113 3.76857 3.77275 3.79519 3.79784 3.80225 3.81445 3.88169 3.99759 4.01283 4.06984 4.14446 4.15719 4.32937 4.84024 5.01060 5.02541 5.05379 5.09487 5.10777 5.16551 5.44714 5.49929 5.64587 7.23323 7.97718 7.99644 13.95443 13.98657 14.00940 17.37688 17.38785 17.40515 17.44627 17.49637 17.53792 23.54596 23.89193 23.89863 23.90517 23.91311 23.92367 23.97954 24.04122 24.09074 24.17647 49.87638 49.88130 49.91949 163.34765 189.17196 189.17658 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 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.051722 -0.140752 0.070557 -0.141958 -0.115608 -0.199212 0.571789 -0.531635 0.611651 0.029494 0.030167 -0.809296 -0.433535 -0.717166 -0.330363 -0.349793 0.142921 0.136561 0.152993 0.189477 0.143966 0.161933 0.164515 0.178735 0.181652 0.162685 0.190869 0.171103 0.162817 0.192595 0.174558 -0.00000 -1.3770 1.6205 -0.0169 2.1266 -110.3713 -106.0802 -123.6744 4.5354 8.9250 3.5015 3.0040 7.2951 -10.2991 4.5354 8.9250 3.5015 -103.5183 17.5254 -5.6338 -39.0375 14.5075 18.1016 5.6117 6.2784 -2.0847 -16.9049 -6294.3748 -1121.9834 -793.6204 162.0318 266.1217 -39.9127 16.9461 53.5882 -0.4048 -1197.0766 -1214.7681 -331.5260 61.2954 5.8536 1.9008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Fenthion CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.8463793 RMSD=5.915e-09 Dipole=0.5875108,0.5535525,-0.2199851 Quadrupole=1.2587414,1.2647488,-2.5234902,0.0771407,7.3778222,-7.0343065 PG=C01 [X(C10H15O3P1S2)] 0 -4.5925245879 -0.2558695616 -0.0862830338 0 2.3024108287 -1.4573159366 -1.3651382355 0 2.4186757098 -0.1247492053 0.0342721319 0 1.2425409161 -0.1347993763 1.1505473542 0 3.7153751391 -0.1597206522 0.9799371677 0 2.3947842748 1.4181260058 -0.4085328605 0 -2.1098084005 1.0493771809 0.1602486195 0 -0.1141776099 -0.1530628598 0.8155356256 0 -2.8252304332 -0.1643475819 0.2359182217 0 -0.7430098496 1.0303051503 0.4522318215 0 -0.8107563811 -1.3477493012 0.9069304486 0 -2.1705461636 -1.3416364466 0.6145752358 0 -2.7622126927 2.3523750657 -0.2269385065 0 -4.6104969262 -0.1465347689 -1.9182321157 0 4.1676628804 -1.3863108037 1.590991762 0 3.2234804617 1.9068032642 -1.4843287007 0 -0.1527919214 1.9371886315 0.4014592267 0 -0.2926645071 -2.2552190784 1.1879695029 0 -2.7368236552 -2.2632329348 0.6707863923 0 -3.7506314872 2.4493163056 0.2256969213 0 -2.1476156097 3.2006034025 0.0795616165 0 -2.8953966149 2.4177897633 -1.3116669197 0 -4.2694865512 0.8296249508 -2.2631290336 0 -5.647192026 -0.2907698758 -2.2264667439 0 -3.9916710322 -0.9332317638 -2.35004676 0 5.1128884612 -1.1472895149 2.0743550347 0 4.3150979349 -2.1580674842 0.8323709345 0 3.4431668608 -1.7228635188 2.3360248405 0 2.9148867808 2.936783741 -1.652642301 0 3.0653547216 1.3126034589 -2.3867576939 0 4.2753982988 1.8758795054 -1.1919752137 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5925,-.2559,-.0863;2.3024,-1.4573,-1.3651;2.4187,-.1247,.0343;1.2425,-.1348,1.1505;3.7154,-.1597,.9799;2.3948,1.4181,-.4085;-2.1098,1.0494,.1602;-.1142,-.1531,.8155;-2.8252,-.1643,.2359;-.743,1.0303,.4522;-.8108,-1.3477,.9069;-2.1705,-1.3416,.6146;-2.7622,2.3524,-.2269;-4.6105,-.1465,-1.9182;4.1677,-1.3863,1.591;3.2235,1.9068,-1.4843;-.1528,1.9372,.4015;-.2927,-2.2552,1.188;-2.7368,-2.2632,.6708;-3.7506,2.4493,.2257;-2.1476,3.2006,.0796;-2.8954,2.4178,-1.3117;-4.2695,.8296,-2.2631;-5.6472,-.2908,-2.2265;-3.9917,-.9332,-2.35;5.1129,-1.1473,2.0744;4.3151,-2.1581,.8324;3.4432,-1.7229,2.336;2.9149,2.9368,-1.6526;3.0654,1.3126,-2.3868;4.2754,1.8759,-1.192; 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 Fenthion CONF35 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 482 A 466 A 466 738 482 73 73 1526.7574182778 31 31 31 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 -0.0313482232 0.000000 7.114709 0.000000 7.013462 1.935872 0.000000 5.965936 3.033323 1.621562 0.000000 8.376590 3.029786 1.605283 2.478838 0.000000 7.192259 3.031797 1.605338 2.483943 2.482219 0.000000 2.815728 5.298867 4.679916 3.690693 6.005545 4.555309 0.000000 4.569402 3.506610 2.650758 1.397588 3.833086 3.203415 2.420290 0.000000 1.798755 5.525202 5.247931 4.169434 6.582789 5.492549 1.410915 2.772344 0.000000 4.094265 4.331937 3.391916 2.405728 4.644549 3.276747 1.397768 1.388445 2.410317 0.000000 4.059611 3.855660 3.561810 2.397212 4.680022 4.433509 2.826886 1.385948 2.430803 2.422082 0.000000 2.745191 4.892851 4.783150 3.659629 6.014523 5.431876 2.434553 2.383641 1.399286 2.773143 1.390876 0.000000 3.189477 6.438917 5.748563 4.911370 7.051689 5.244084 1.507763 3.791578 2.559707 2.507254 4.334139 3.834571 0.000000 1.835297 7.057787 7.295342 6.608752 8.815878 7.334938 3.464640 5.262168 2.797831 4.686311 4.884925 3.714396 3.538528 0.000000 8.990664 3.496128 2.659675 3.211948 1.443078 3.873766 6.883767 4.522874 7.227031 5.590305 5.025344 6.413133 8.081202 9.534557 0.000000 8.229315 3.489968 2.661027 3.877478 3.253473 1.443218 5.646573 4.546690 6.620862 4.500173 5.708353 6.637265 6.132543 8.110220 4.603659 0.000000 4.975804 4.546597 3.316453 2.607915 4.437835 2.723171 2.162477 2.131221 3.403790 1.083223 3.388102 3.855833 2.715942 5.440037 5.579155 3.867342 0.000000 4.910185 3.726852 3.636109 2.618098 4.527557 4.823346 3.908782 2.142341 3.419362 3.396879 1.082083 2.165607 5.415769 5.721775 4.562012 6.068516 4.267838 0.000000 2.836598 5.494395 5.617601 4.538253 6.793468 6.407085 3.409865 3.369279 2.145285 3.856223 2.145602 1.083130 4.702169 3.833286 7.020520 7.586761 4.938957 2.498291 0.000000 2.850289 7.377795 6.687511 5.697787 7.944634 6.263524 2.157872 4.510442 2.772672 3.333271 4.850222 4.125436 1.091443 3.474801 8.903676 7.201163 3.638354 5.917445 4.840871 0.000000 4.237014 6.601977 5.648986 4.874944 6.817413 4.903964 2.153071 3.990439 3.436059 2.611895 4.812405 4.573697 1.091404 4.610889 7.950280 5.741807 2.383098 5.868169 5.527225 1.776358 0.000000 3.395624 6.483557 6.042799 5.449838 7.456361 5.459029 2.157832 4.343898 3.011208 3.109537 4.842229 4.285919 1.094830 3.144082 8.531320 6.142603 3.269199 5.904186 5.085985 1.759519 1.762808 0.000000 2.453836 7.016147 7.135853 6.554826 8.674924 6.942504 3.253500 5.264071 3.052719 4.455277 5.172335 4.171464 2.955793 1.090014 9.536777 7.609954 5.027316 6.102578 4.530197 3.014443 3.951212 2.305574 0.000000 2.386195 8.080774 8.378349 7.674436 9.897265 8.420130 4.472749 6.315615 3.747371 5.742096 5.858882 4.611172 4.394023 1.091123 10.587945 9.168911 6.485231 6.647436 4.555758 4.137405 5.454768 3.968064 1.776148 0.000000 2.438129 6.392196 6.887029 6.347332 8.431232 7.077088 3.711297 5.066017 2.939214 4.718267 4.571427 3.503181 4.100533 1.090092 9.072585 7.802159 5.526942 5.286573 3.531144 4.258425 5.137327 3.675513 1.786729 1.780106 0.000000 9.982887 4.452529 3.530766 4.105867 2.031277 4.487113 7.788228 5.467662 8.207299 6.454824 6.040913 7.430824 8.919687 10.558716 1.088220 5.055846 6.327715 5.588666 8.051914 9.742438 8.694728 9.397210 10.523826 11.619381 10.124927 0.000000 9.154672 3.061210 2.892708 3.692622 2.091610 4.244597 7.212411 4.861976 7.437403 5.991217 5.190044 6.540457 8.458993 9.553969 1.092177 4.804363 6.076088 4.622485 7.054557 9.308707 8.429042 8.804919 9.602266 10.587281 8.979444 1.789041 0.000000 8.520093 3.882067 2.983558 2.961429 2.087220 4.300874 6.576842 4.175028 6.792071 5.352821 4.503208 5.884088 7.853858 9.243647 1.092354 5.274262 5.483561 3.944347 6.423185 8.579703 7.783894 8.404050 9.335547 10.271409 8.823809 1.785421 1.791826 0.000000 8.307090 4.445885 3.530565 4.482102 4.142414 2.030920 5.665372 4.981394 6.792100 4.630914 6.228086 7.021879 5.882484 8.136878 5.547951 1.088310 3.824811 6.731594 8.023735 6.942256 5.357151 5.843373 7.511859 9.168182 7.947574 5.949905 5.838955 6.156367 0.000000 8.148338 3.049302 2.888869 4.234401 3.731608 2.091452 5.773980 4.744711 6.615044 4.758487 5.740217 6.593000 6.301308 7.827343 4.931705 1.091996 4.303572 6.065008 7.469970 7.387469 6.068141 6.156932 7.351765 8.860303 7.405858 5.490446 4.895938 5.626853 1.788722 0.000000 9.187326 3.877223 2.992259 4.327640 3.028943 2.088068 6.578942 5.235942 7.524648 5.348162 6.377002 7.427397 7.119432 9.142032 4.289335 1.092226 4.706555 6.602826 8.353047 8.170421 6.680330 7.192238 8.675084 10.208934 8.807762 4.528781 4.513566 5.107871 1.785700 1.791366 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5878,-.5449,-.0432;-2.2643,-.5954,1.8714;-2.3996,.0519,.052;-1.3002,-.5027,-1.0032;-3.7547,-.2696,-.7463;-2.2649,1.6343,-.183;2.1674,.7275,-.7147;.0724,-.4841,-.7409;2.8108,-.4608,-.3089;.7856,.6933,-.9221;.697,-1.6601,-.3565;2.0712,-1.6371,-.1432;2.912,2.0217,-.9245;4.7299,.3033,1.5782;-4.3102,-1.6011,-.7792;-2.9952,2.5814,.6248;.249,1.583,-1.2285;.1142,-2.5613,-.2184;2.5828,-2.5406,.1653;3.8729,1.8502,-1.4129;2.3249,2.7136,-1.5309;3.1183,2.5153,.0307;4.4644,1.3577,1.5016;5.7752,.2204,1.8799;4.0993,-.1887,2.3188;-5.2706,-1.5106,-1.2828;-4.4492,-1.981,.2353;-3.6543,-2.2666,-1.345;-2.6219,3.5636,.3413;-2.8109,2.3988,1.6856;-4.0639,2.5126,.4104; 0.8117899 0.1867121 0.1772664 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= 466 RedAO= T EigKep= 1.79D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 5.47D-07 NBFU= 465 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= 477 477 477 477 477 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.84637926294 -1753.84637926 1 1.749644049387e+03 -7.197206265774e+03 2.166989767069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415103721 LenY= 1414870915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4743 277.10 0.0278 0.000 73 74 0.68469 -1753.68195032 2 Singlet-A 4.7462 261.23 0.0023 0.000 69 74 0.13175 73 75 0.68419 3 Singlet-A 5.1414 241.15 0.0018 0.000 69 74 -0.28681 69 75 -0.13965 70 74 -0.20477 70 75 0.31836 71 74 0.10661 71 75 -0.29948 72 74 0.31984 72 75 0.16536 73 75 0.12005 4 Singlet-A 5.3005 233.91 0.0299 0.000 69 74 0.20794 70 74 0.19960 71 74 0.11320 71 75 0.10152 72 74 0.58188 72 75 -0.17673 5 Singlet-A 5.3271 232.74 0.0255 0.000 70 74 0.18877 71 74 0.64225 72 74 -0.14691 6 Singlet-A 5.4896 225.85 0.0010 0.000 69 74 0.13269 70 74 -0.16006 71 75 0.39681 72 75 0.52802 7 Singlet-A 5.5089 225.06 0.0069 0.000 70 74 0.14793 72 75 0.17682 73 76 0.44259 73 77 -0.36676 73 78 -0.27331 73 79 0.12753 8 Singlet-A 5.5741 222.43 0.0051 0.000 69 74 -0.15642 69 75 -0.12286 70 75 0.42245 71 75 0.43554 72 75 -0.25896 9 Singlet-A 5.6065 221.15 0.1226 0.000 69 74 -0.21706 69 75 0.23761 70 74 0.49442 70 75 0.14074 71 74 -0.15448 72 75 0.19482 73 74 -0.10111 73 76 -0.17340 10 Singlet-A 5.7029 217.41 0.0018 0.000 73 76 -0.37968 73 77 -0.27440 73 79 0.41947 73 80 0.19668 73 81 0.10066 PT7633.300S 2024-09-19T12:01:30.000 -88.84507 -88.81187 -77.21039 -19.17498 -19.16948 -19.16845 -10.24964 -10.24026 -10.23935 -10.20794 -10.20098 -10.19719 -10.18802 -10.18379 -10.18335 -10.17322 -7.93101 -7.89980 -6.69073 -5.89515 -5.89145 -5.88437 -5.86420 -5.85642 -5.85633 -4.85311 -4.85278 -4.85082 -1.11424 -1.06330 -1.05364 -0.87810 -0.80453 -0.78489 -0.77127 -0.73951 -0.71741 -0.71537 -0.70269 -0.65970 -0.61740 -0.61214 -0.57294 -0.54616 -0.53698 -0.50034 -0.49415 -0.48570 -0.47695 -0.47182 -0.46330 -0.46100 -0.44305 -0.43886 -0.43225 -0.42742 -0.41912 -0.41227 -0.40056 -0.38141 -0.37676 -0.37000 -0.35950 -0.34985 -0.34292 -0.33728 -0.32950 -0.32345 -0.26568 -0.25639 -0.25150 -0.25112 -0.23108 -0.03265 -0.02556 -0.00439 0.00374 0.00768 0.01219 0.01459 0.01798 0.02329 0.02862 0.03357 0.03764 0.04172 0.04538 0.05087 0.05179 0.05548 0.05804 0.06472 0.06700 0.06912 0.07517 0.07918 0.08020 0.08308 0.08522 0.08948 0.09506 0.09678 0.10129 0.10218 0.10555 0.10927 0.11119 0.12275 0.12575 0.12735 0.12921 0.13095 0.13959 0.14094 0.14916 0.15197 0.15668 0.15831 0.16180 0.16553 0.16593 0.17308 0.17739 0.17972 0.18366 0.18757 0.19213 0.19715 0.19949 0.20347 0.21132 0.21180 0.21883 0.22209 0.22467 0.23042 0.23426 0.23524 0.24501 0.24674 0.24950 0.25348 0.25997 0.26030 0.26492 0.27211 0.27380 0.28036 0.28156 0.28493 0.28849 0.29375 0.30108 0.30396 0.31107 0.31376 0.31728 0.32192 0.32716 0.32946 0.33409 0.34116 0.34807 0.36071 0.36600 0.37116 0.37378 0.37934 0.38418 0.38965 0.39844 0.40174 0.41003 0.41207 0.41768 0.41993 0.43461 0.44036 0.45571 0.46126 0.46683 0.48224 0.49170 0.50234 0.50426 0.51473 0.52717 0.53648 0.54054 0.54727 0.55639 0.56347 0.57371 0.58570 0.59937 0.60346 0.60778 0.61684 0.62097 0.62906 0.63401 0.64258 0.64810 0.65535 0.65994 0.66606 0.67334 0.67882 0.68125 0.68871 0.69985 0.70533 0.70703 0.71285 0.71441 0.72867 0.73404 0.74430 0.74672 0.76392 0.78179 0.79681 0.81156 0.82540 0.82923 0.84094 0.84307 0.85380 0.86217 0.87104 0.87306 0.89309 0.90220 0.91223 0.91889 0.92444 0.92606 0.93840 0.95613 0.96197 0.96426 0.98334 0.99250 1.00054 1.00722 1.00964 1.02760 1.04079 1.04533 1.05739 1.06313 1.07087 1.08472 1.09261 1.09930 1.12398 1.13041 1.14753 1.15991 1.16701 1.17964 1.19264 1.22944 1.24184 1.25889 1.27299 1.28285 1.29625 1.32551 1.33496 1.36248 1.37794 1.39615 1.40970 1.42880 1.43188 1.44381 1.45406 1.46789 1.48771 1.50255 1.51743 1.52771 1.53108 1.54237 1.54625 1.55039 1.55871 1.56236 1.57474 1.57770 1.58886 1.59570 1.60698 1.62599 1.63577 1.64794 1.65343 1.65738 1.66501 1.67460 1.67777 1.68119 1.69737 1.70160 1.71184 1.72187 1.74061 1.74652 1.76225 1.78123 1.78611 1.80110 1.81317 1.82969 1.85105 1.86833 1.87142 1.88619 1.89253 1.90540 1.91384 1.93738 1.95208 1.96113 1.96272 1.97819 1.98755 1.99970 2.01015 2.01903 2.03257 2.04541 2.05955 2.08209 2.11260 2.12045 2.12504 2.16205 2.16867 2.17141 2.19139 2.20055 2.20630 2.24925 2.28669 2.31413 2.36382 2.38721 2.40561 2.41837 2.42738 2.44780 2.45555 2.46715 2.47967 2.48553 2.49266 2.49940 2.51480 2.53415 2.54357 2.55560 2.56241 2.56560 2.60091 2.60349 2.61513 2.61816 2.62612 2.65776 2.67551 2.69134 2.70338 2.72372 2.74863 2.76648 2.76872 2.77960 2.80179 2.82025 2.83587 2.86296 2.87945 2.88898 2.89599 2.91516 2.91601 2.94321 2.95821 2.96662 2.98613 3.00789 3.02451 3.03647 3.07784 3.09295 3.10254 3.13280 3.16126 3.16993 3.22018 3.24197 3.27369 3.30955 3.36962 3.40388 3.41339 3.44814 3.55731 3.62890 3.66953 3.74010 3.74113 3.76857 3.77275 3.79519 3.79784 3.80225 3.81445 3.88169 3.99759 4.01283 4.06984 4.14446 4.15719 4.32937 4.84024 5.01060 5.02541 5.05379 5.09487 5.10777 5.16551 5.44714 5.49929 5.64587 7.23323 7.97718 7.99644 13.95443 13.98657 14.00940 17.37688 17.38785 17.40515 17.44627 17.49637 17.53792 23.54596 23.89193 23.89863 23.90517 23.91311 23.92367 23.97954 24.04122 24.09074 24.17647 49.87638 49.88130 49.91949 163.34765 189.17196 189.17658 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 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.051722 -0.140752 0.070557 -0.141958 -0.115608 -0.199212 0.571789 -0.531635 0.611651 0.029494 0.030167 -0.809296 -0.433535 -0.717166 -0.330363 -0.349793 0.142921 0.136561 0.152993 0.189477 0.143966 0.161933 0.164515 0.178735 0.181652 0.162685 0.190869 0.171103 0.162817 0.192595 0.174558 -0.00000 -1.3770 1.6205 -0.0169 2.1266 -110.3713 -106.0802 -123.6744 4.5354 8.9250 3.5015 3.0040 7.2951 -10.2991 4.5354 8.9250 3.5015 -103.5183 17.5254 -5.6338 -39.0375 14.5075 18.1016 5.6117 6.2784 -2.0847 -16.9049 -6294.3748 -1121.9834 -793.6204 162.0318 266.1217 -39.9127 16.9461 53.5882 -0.4048 -1197.0766 -1214.7681 -331.5260 61.2954 5.8536 1.9008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Fenthion CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.8463793 RMSD=5.876e-09 PG=C01 [X(C10H15O3P1S2)] 0 -4.5925245879 -0.2558695616 -0.0862830338 0 2.3024108287 -1.4573159366 -1.3651382355 0 2.4186757098 -0.1247492053 0.0342721319 0 1.2425409161 -0.1347993763 1.1505473542 0 3.7153751391 -0.1597206522 0.9799371677 0 2.3947842748 1.4181260058 -0.4085328605 0 -2.1098084005 1.0493771809 0.1602486195 0 -0.1141776099 -0.1530628598 0.8155356256 0 -2.8252304332 -0.1643475819 0.2359182217 0 -0.7430098496 1.0303051503 0.4522318215 0 -0.8107563811 -1.3477493012 0.9069304486 0 -2.1705461636 -1.3416364466 0.6145752358 0 -2.7622126927 2.3523750657 -0.2269385065 0 -4.6104969262 -0.1465347689 -1.9182321157 0 4.1676628804 -1.3863108037 1.590991762 0 3.2234804617 1.9068032642 -1.4843287007 0 -0.1527919214 1.9371886315 0.4014592267 0 -0.2926645071 -2.2552190784 1.1879695029 0 -2.7368236552 -2.2632329348 0.6707863923 0 -3.7506314872 2.4493163056 0.2256969213 0 -2.1476156097 3.2006034025 0.0795616165 0 -2.8953966149 2.4177897633 -1.3116669197 0 -4.2694865512 0.8296249508 -2.2631290336 0 -5.647192026 -0.2907698758 -2.2264667439 0 -3.9916710322 -0.9332317638 -2.35004676 0 5.1128884612 -1.1472895149 2.0743550347 0 4.3150979349 -2.1580674842 0.8323709345 0 3.4431668608 -1.7228635188 2.3360248405 0 2.9148867808 2.936783741 -1.652642301 0 3.0653547216 1.3126034589 -2.3867576939 0 4.2753982988 1.8758795054 -1.1919752137 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H15O3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5925,-.2559,-.0863;2.3024,-1.4573,-1.3651;2.4187,-.1247,.0343;1.2425,-.1348,1.1505;3.7154,-.1597,.9799;2.3948,1.4181,-.4085;-2.1098,1.0494,.1602;-.1142,-.1531,.8155;-2.8252,-.1643,.2359;-.743,1.0303,.4522;-.8108,-1.3477,.9069;-2.1705,-1.3416,.6146;-2.7622,2.3524,-.2269;-4.6105,-.1465,-1.9182;4.1677,-1.3863,1.591;3.2235,1.9068,-1.4843;-.1528,1.9372,.4015;-.2927,-2.2552,1.188;-2.7368,-2.2632,.6708;-3.7506,2.4493,.2257;-2.1476,3.2006,.0796;-2.8954,2.4178,-1.3117;-4.2695,.8296,-2.2631;-5.6472,-.2908,-2.2265;-3.9917,-.9332,-2.35;5.1129,-1.1473,2.0744;4.3151,-2.1581,.8324;3.4432,-1.7229,2.336;2.9149,2.9368,-1.6526;3.0654,1.3126,-2.3868;4.2754,1.8759,-1.192; 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 Fenthion CONF35 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 879 A 783 A 783 1135 879 73 73 1526.7574182778 31 31 31 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 -0.0313482232 0.000000 7.114709 0.000000 7.013462 1.935872 0.000000 5.965936 3.033323 1.621562 0.000000 8.376590 3.029786 1.605283 2.478838 0.000000 7.192259 3.031797 1.605338 2.483943 2.482219 0.000000 2.815728 5.298867 4.679916 3.690693 6.005545 4.555309 0.000000 4.569402 3.506610 2.650758 1.397588 3.833086 3.203415 2.420290 0.000000 1.798755 5.525202 5.247931 4.169434 6.582789 5.492549 1.410915 2.772344 0.000000 4.094265 4.331937 3.391916 2.405728 4.644549 3.276747 1.397768 1.388445 2.410317 0.000000 4.059611 3.855660 3.561810 2.397212 4.680022 4.433509 2.826886 1.385948 2.430803 2.422082 0.000000 2.745191 4.892851 4.783150 3.659629 6.014523 5.431876 2.434553 2.383641 1.399286 2.773143 1.390876 0.000000 3.189477 6.438917 5.748563 4.911370 7.051689 5.244084 1.507763 3.791578 2.559707 2.507254 4.334139 3.834571 0.000000 1.835297 7.057787 7.295342 6.608752 8.815878 7.334938 3.464640 5.262168 2.797831 4.686311 4.884925 3.714396 3.538528 0.000000 8.990664 3.496128 2.659675 3.211948 1.443078 3.873766 6.883767 4.522874 7.227031 5.590305 5.025344 6.413133 8.081202 9.534557 0.000000 8.229315 3.489968 2.661027 3.877478 3.253473 1.443218 5.646573 4.546690 6.620862 4.500173 5.708353 6.637265 6.132543 8.110220 4.603659 0.000000 4.975804 4.546597 3.316453 2.607915 4.437835 2.723171 2.162477 2.131221 3.403790 1.083223 3.388102 3.855833 2.715942 5.440037 5.579155 3.867342 0.000000 4.910185 3.726852 3.636109 2.618098 4.527557 4.823346 3.908782 2.142341 3.419362 3.396879 1.082083 2.165607 5.415769 5.721775 4.562012 6.068516 4.267838 0.000000 2.836598 5.494395 5.617601 4.538253 6.793468 6.407085 3.409865 3.369279 2.145285 3.856223 2.145602 1.083130 4.702169 3.833286 7.020520 7.586761 4.938957 2.498291 0.000000 2.850289 7.377795 6.687511 5.697787 7.944634 6.263524 2.157872 4.510442 2.772672 3.333271 4.850222 4.125436 1.091443 3.474801 8.903676 7.201163 3.638354 5.917445 4.840871 0.000000 4.237014 6.601977 5.648986 4.874944 6.817413 4.903964 2.153071 3.990439 3.436059 2.611895 4.812405 4.573697 1.091404 4.610889 7.950280 5.741807 2.383098 5.868169 5.527225 1.776358 0.000000 3.395624 6.483557 6.042799 5.449838 7.456361 5.459029 2.157832 4.343898 3.011208 3.109537 4.842229 4.285919 1.094830 3.144082 8.531320 6.142603 3.269199 5.904186 5.085985 1.759519 1.762808 0.000000 2.453836 7.016147 7.135853 6.554826 8.674924 6.942504 3.253500 5.264071 3.052719 4.455277 5.172335 4.171464 2.955793 1.090014 9.536777 7.609954 5.027316 6.102578 4.530197 3.014443 3.951212 2.305574 0.000000 2.386195 8.080774 8.378349 7.674436 9.897265 8.420130 4.472749 6.315615 3.747371 5.742096 5.858882 4.611172 4.394023 1.091123 10.587945 9.168911 6.485231 6.647436 4.555758 4.137405 5.454768 3.968064 1.776148 0.000000 2.438129 6.392196 6.887029 6.347332 8.431232 7.077088 3.711297 5.066017 2.939214 4.718267 4.571427 3.503181 4.100533 1.090092 9.072585 7.802159 5.526942 5.286573 3.531144 4.258425 5.137327 3.675513 1.786729 1.780106 0.000000 9.982887 4.452529 3.530766 4.105867 2.031277 4.487113 7.788228 5.467662 8.207299 6.454824 6.040913 7.430824 8.919687 10.558716 1.088220 5.055846 6.327715 5.588666 8.051914 9.742438 8.694728 9.397210 10.523826 11.619381 10.124927 0.000000 9.154672 3.061210 2.892708 3.692622 2.091610 4.244597 7.212411 4.861976 7.437403 5.991217 5.190044 6.540457 8.458993 9.553969 1.092177 4.804363 6.076088 4.622485 7.054557 9.308707 8.429042 8.804919 9.602266 10.587281 8.979444 1.789041 0.000000 8.520093 3.882067 2.983558 2.961429 2.087220 4.300874 6.576842 4.175028 6.792071 5.352821 4.503208 5.884088 7.853858 9.243647 1.092354 5.274262 5.483561 3.944347 6.423185 8.579703 7.783894 8.404050 9.335547 10.271409 8.823809 1.785421 1.791826 0.000000 8.307090 4.445885 3.530565 4.482102 4.142414 2.030920 5.665372 4.981394 6.792100 4.630914 6.228086 7.021879 5.882484 8.136878 5.547951 1.088310 3.824811 6.731594 8.023735 6.942256 5.357151 5.843373 7.511859 9.168182 7.947574 5.949905 5.838955 6.156367 0.000000 8.148338 3.049302 2.888869 4.234401 3.731608 2.091452 5.773980 4.744711 6.615044 4.758487 5.740217 6.593000 6.301308 7.827343 4.931705 1.091996 4.303572 6.065008 7.469970 7.387469 6.068141 6.156932 7.351765 8.860303 7.405858 5.490446 4.895938 5.626853 1.788722 0.000000 9.187326 3.877223 2.992259 4.327640 3.028943 2.088068 6.578942 5.235942 7.524648 5.348162 6.377002 7.427397 7.119432 9.142032 4.289335 1.092226 4.706555 6.602826 8.353047 8.170421 6.680330 7.192238 8.675084 10.208934 8.807762 4.528781 4.513566 5.107871 1.785700 1.791366 0.000000 C10H15O3PS2 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 0 263.2089609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5878,-.5449,-.0432;-2.2643,-.5954,1.8714;-2.3996,.0519,.052;-1.3002,-.5027,-1.0032;-3.7547,-.2696,-.7463;-2.2649,1.6343,-.183;2.1674,.7275,-.7147;.0724,-.4841,-.7409;2.8108,-.4608,-.3089;.7856,.6933,-.9221;.697,-1.6601,-.3565;2.0712,-1.6371,-.1432;2.912,2.0217,-.9245;4.7299,.3033,1.5782;-4.3102,-1.6011,-.7792;-2.9952,2.5814,.6248;.249,1.583,-1.2285;.1142,-2.5613,-.2184;2.5828,-2.5406,.1653;3.8729,1.8502,-1.4129;2.3249,2.7136,-1.5309;3.1183,2.5153,.0307;4.4644,1.3577,1.5016;5.7752,.2204,1.8799;4.0993,-.1887,2.3188;-5.2706,-1.5106,-1.2828;-4.4492,-1.981,.2353;-3.6543,-2.2666,-1.345;-2.6219,3.5636,.3413;-2.8109,2.3988,1.6856;-4.0639,2.5126,.4104; 0.8117899 0.1867121 0.1772664 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= 783 RedAO= T EigKep= 1.01D-06 NBF= 783 NBsUse= 782 1.00D-06 EigRej= 3.80D-07 NBFU= 782 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= 867 867 867 867 867 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1753.85054371936 -1753.93480614933 -0.084262429973 -1753.93132109204 0.003485057292 -1753.93726652932 -0.005945437280 -1753.93734907363 -0.000082544312 -1753.93737275452 -0.000023680888 -1753.93737410445 -0.000001349924 -1753.93737425272 -0.000000148271 -1753.93737428840 -0.000000035684 -1753.93737428918 -0.000000000782 -1753.93737428942 -0.000000000236 -1753.93737428955 -0.000000000136 -1753.93737428952 0.000000000038 -1753.93737429 13 1.749313106121e+03 -7.197563158759e+03 2.167586608294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414017149 LenY= 1413243629 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. PT7539.500S 2024-09-19T12:17:15.000 -88.84386 -88.80827 -77.19497 -19.17401 -19.16801 -19.16715 -10.24775 -10.23716 -10.23633 -10.20576 -10.19971 -10.19439 -10.18638 -10.18189 -10.18173 -10.17147 -7.92859 -7.89565 -6.67133 -5.89241 -5.88907 -5.88273 -5.85906 -5.85290 -5.85284 -4.83421 -4.83381 -4.83165 -1.10683 -1.05800 -1.04811 -0.87562 -0.80079 -0.78292 -0.76483 -0.73647 -0.71225 -0.71029 -0.70101 -0.65644 -0.61558 -0.60865 -0.57006 -0.54266 -0.53258 -0.49835 -0.49228 -0.48365 -0.47556 -0.47007 -0.46164 -0.45977 -0.44147 -0.43776 -0.43086 -0.42593 -0.41713 -0.40997 -0.39931 -0.37981 -0.37533 -0.36860 -0.35826 -0.34858 -0.34178 -0.33635 -0.32810 -0.32237 -0.26517 -0.25563 -0.25029 -0.24998 -0.23018 -0.03314 -0.02621 -0.00501 0.00281 0.00724 0.01117 0.01626 0.01709 0.02251 0.02735 0.03246 0.03674 0.04023 0.04334 0.04908 0.04990 0.05310 0.05637 0.06326 0.06555 0.06779 0.07406 0.07652 0.07846 0.08139 0.08435 0.08729 0.09334 0.09414 0.09886 0.09996 0.10316 0.10576 0.10927 0.11989 0.12281 0.12393 0.12653 0.12803 0.13546 0.13770 0.14388 0.14824 0.15312 0.15368 0.15714 0.16012 0.16110 0.16723 0.17255 0.17405 0.17780 0.18358 0.18581 0.19083 0.19307 0.19612 0.20000 0.20511 0.20935 0.21417 0.21532 0.22101 0.22421 0.22712 0.23257 0.23519 0.23818 0.24090 0.24345 0.24627 0.24973 0.25091 0.25904 0.26050 0.26425 0.26750 0.27458 0.27625 0.27945 0.28073 0.28512 0.28576 0.29345 0.29815 0.30060 0.30362 0.30600 0.30905 0.31303 0.31757 0.32271 0.32655 0.32842 0.33288 0.33538 0.34056 0.34294 0.34856 0.35171 0.35463 0.36157 0.37097 0.37422 0.37702 0.37779 0.38634 0.38964 0.39414 0.40282 0.41043 0.41209 0.41635 0.42072 0.42569 0.43119 0.43668 0.43958 0.44199 0.44874 0.45234 0.46105 0.46267 0.46865 0.47343 0.48047 0.48432 0.49112 0.49496 0.49898 0.50377 0.51153 0.51446 0.51838 0.52584 0.52981 0.53966 0.54747 0.55274 0.55656 0.56499 0.56677 0.57262 0.57490 0.58037 0.58569 0.58890 0.59181 0.59669 0.60597 0.60914 0.61529 0.61910 0.62048 0.62498 0.63213 0.63715 0.64366 0.65237 0.65541 0.66037 0.66447 0.66995 0.67602 0.68182 0.68305 0.68608 0.69014 0.69869 0.70664 0.71238 0.72424 0.72677 0.73470 0.74014 0.74628 0.74939 0.75825 0.76280 0.76750 0.77109 0.77929 0.78353 0.79227 0.79840 0.81191 0.81483 0.82265 0.82778 0.82973 0.83392 0.83681 0.84524 0.85077 0.85762 0.86488 0.86597 0.86959 0.88756 0.89721 0.90085 0.90782 0.91545 0.92449 0.93727 0.94153 0.94959 0.95080 0.96334 0.97174 0.97642 0.97827 0.98656 0.99337 1.00123 1.00532 1.01582 1.02474 1.02775 1.03120 1.03854 1.04977 1.05644 1.05935 1.06735 1.07403 1.07765 1.08104 1.08682 1.09334 1.10162 1.10240 1.10881 1.11269 1.11878 1.12622 1.13192 1.13551 1.14042 1.14401 1.15097 1.15870 1.16184 1.16608 1.17136 1.17830 1.18840 1.19607 1.19882 1.20069 1.20881 1.21961 1.22082 1.22201 1.22815 1.23135 1.23577 1.24311 1.24955 1.25806 1.26804 1.27090 1.27743 1.28861 1.29073 1.29649 1.30374 1.30784 1.31829 1.32052 1.32662 1.33251 1.33414 1.34031 1.34813 1.35543 1.36020 1.36550 1.37412 1.37494 1.37978 1.39008 1.39062 1.39851 1.40754 1.42060 1.42777 1.42973 1.43479 1.44249 1.45524 1.46224 1.46862 1.47188 1.48084 1.49000 1.50857 1.51254 1.52231 1.53049 1.53651 1.54651 1.55031 1.56159 1.58277 1.58788 1.58958 1.59653 1.61012 1.63325 1.65081 1.66007 1.66276 1.68797 1.69196 1.70312 1.71282 1.71629 1.73858 1.74925 1.75716 1.77180 1.78424 1.80092 1.80994 1.82099 1.83478 1.83919 1.85699 1.86839 1.87275 1.87841 1.88138 1.89908 1.90856 1.91250 1.92161 1.92904 1.93532 1.94220 1.94587 1.96434 1.96675 1.96829 1.97275 1.98546 2.00734 2.01521 2.03175 2.04169 2.05134 2.05768 2.06855 2.07437 2.07782 2.08398 2.08685 2.09621 2.10948 2.12434 2.12747 2.13327 2.14631 2.16069 2.17500 2.19039 2.21078 2.22347 2.22949 2.23982 2.25941 2.26258 2.27516 2.28828 2.29785 2.30341 2.32440 2.33115 2.35788 2.36956 2.38899 2.40135 2.42307 2.43605 2.44004 2.45333 2.47144 2.47710 2.50827 2.52582 2.55462 2.57766 2.58858 2.61707 2.67099 2.68289 2.71215 2.71747 2.73203 2.74210 2.75353 2.76397 2.77931 2.78866 2.79400 2.79673 2.80292 2.80848 2.82620 2.83260 2.84685 2.87767 2.88604 2.91126 2.91362 2.91738 2.92372 2.92651 2.93863 2.94774 2.95288 2.95810 2.97881 2.99045 2.99734 3.01295 3.01605 3.02292 3.04049 3.06059 3.07278 3.08199 3.09969 3.10958 3.11679 3.12701 3.14669 3.15715 3.17173 3.19030 3.21312 3.21756 3.24685 3.25993 3.26917 3.27169 3.28601 3.29688 3.30894 3.31115 3.32078 3.32406 3.33433 3.33913 3.34976 3.35750 3.36604 3.37447 3.39134 3.40494 3.41920 3.42756 3.45225 3.46618 3.48670 3.50872 3.51722 3.52534 3.53285 3.53810 3.54903 3.55873 3.56839 3.58664 3.59364 3.60318 3.60450 3.60923 3.61616 3.62985 3.64680 3.65423 3.67336 3.69684 3.71797 3.73444 3.76090 3.76802 3.78777 3.79823 3.80565 3.81287 3.82255 3.84083 3.84743 3.85314 3.90802 3.92004 3.92754 3.94608 4.02712 4.05098 4.06740 4.15068 4.16181 4.16983 4.18030 4.21236 4.21656 4.23085 4.23201 4.24589 4.24804 4.25059 4.26080 4.27169 4.28126 4.29219 4.29659 4.29885 4.31111 4.31490 4.32907 4.35254 4.35503 4.37198 4.38199 4.38862 4.39619 4.41178 4.41630 4.42243 4.43837 4.44285 4.44937 4.45919 4.47414 4.47899 4.48077 4.49191 4.49729 4.49964 4.52734 4.53870 4.54831 4.58222 4.61607 4.64342 4.71119 4.72132 4.73080 4.74226 4.74678 4.75302 4.77717 4.82590 4.84924 4.86064 4.86584 4.89470 4.93964 4.96562 5.00469 5.00970 5.01854 5.04769 5.07389 5.11617 5.14415 5.15906 5.17262 5.20375 5.20517 5.22839 5.24063 5.25969 5.26801 5.29349 5.36710 5.39432 5.41842 5.41949 5.44102 5.47554 5.48019 5.53798 5.56279 5.58211 5.61056 5.61447 5.62510 5.66046 5.67082 5.69067 5.72630 5.75670 5.77272 5.79417 5.79911 5.80731 5.82005 5.82504 5.83874 5.86510 5.90631 5.93294 5.94429 5.96756 6.09641 6.28532 6.32275 6.34813 6.38656 6.44598 6.62015 6.70161 7.11127 7.14882 7.16741 7.17499 7.18029 7.18749 7.23712 7.25947 7.26448 7.28927 7.31798 7.32258 7.32845 7.33536 7.33857 7.35561 7.37633 7.40444 7.45730 7.49706 7.52199 7.53529 7.58359 7.61654 7.64263 7.66792 7.75960 7.79541 7.82527 7.85634 7.87148 7.91104 7.92669 7.92853 7.93290 7.93475 7.93913 8.00549 8.08386 8.08909 8.09827 8.10364 8.12353 8.16951 8.25277 8.28742 8.29630 8.32314 8.45232 8.53858 8.57919 8.66315 9.37558 14.24573 14.25432 14.31181 14.37465 14.39417 14.40392 14.41860 14.42813 14.43512 14.48401 14.48957 14.59270 14.67871 14.77643 14.78786 14.89328 14.91010 15.01470 17.52353 17.53350 17.63964 17.77935 17.86055 17.96119 23.96060 24.16104 24.25742 24.26780 24.43033 24.93127 24.96615 25.33836 25.40563 25.78394 50.13729 50.14467 50.22343 164.37461 189.34213 189.57261 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 S S P O O O C C C C C C C C C C H H H H H H H H H H H H H H H -0.508843 -0.580097 1.008164 -0.762628 -0.544782 -0.519225 0.431811 0.286611 1.319112 -0.650262 0.092202 -0.800696 -0.479492 -0.498201 -0.092739 -0.131726 0.142782 0.143411 0.141418 0.183996 0.136554 0.168685 0.176559 0.170914 0.175247 0.149281 0.183499 0.161767 0.149248 0.184636 0.162794 -0.00000 -1.3969 1.6406 -0.2393 2.1680 -110.3472 -106.1447 -122.6622 4.1761 9.1006 3.3629 2.7042 6.9067 -9.6108 4.1761 9.1006 3.3629 -105.4281 17.2773 -6.3418 -38.2207 15.0663 15.4591 4.4617 5.9664 -2.3769 -15.6769 -6285.0401 -1128.0851 -790.9951 151.3866 260.6809 -39.5474 15.6636 54.0116 0.0634 -1201.8462 -1208.6983 -331.3655 58.2885 6.8703 1.5659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Fenthion CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1753.9373743 RMSD=4.848e-09 Dipole=0.5926772,0.5964671,-0.1431317 Quadrupole=1.0662973,1.158359,-2.2246563,0.3560965,7.3740926,-6.6472636 PG=C01[X(C10H15O3P1S2)] 0 -4.5925245879 -0.2558695616 -0.0862830338 0 2.3024108287 -1.4573159366 -1.3651382355 0 2.4186757098 -0.1247492053 0.0342721319 0 1.2425409161 -0.1347993763 1.1505473542 0 3.7153751391 -0.1597206522 0.9799371677 0 2.3947842748 1.4181260058 -0.4085328605 0 -2.1098084005 1.0493771809 0.1602486195 0 -0.1141776099 -0.1530628598 0.8155356256 0 -2.8252304332 -0.1643475819 0.2359182217 0 -0.7430098496 1.0303051503 0.4522318215 0 -0.8107563811 -1.3477493012 0.9069304486 0 -2.1705461636 -1.3416364466 0.6145752358 0 -2.7622126927 2.3523750657 -0.2269385065 0 -4.6104969262 -0.1465347689 -1.9182321157 0 4.1676628804 -1.3863108037 1.590991762 0 3.2234804617 1.9068032642 -1.4843287007 0 -0.1527919214 1.9371886315 0.4014592267 0 -0.2926645071 -2.2552190784 1.1879695029 0 -2.7368236552 -2.2632329348 0.6707863923 0 -3.7506314872 2.4493163056 0.2256969213 0 -2.1476156097 3.2006034025 0.0795616165 0 -2.8953966149 2.4177897633 -1.3116669197 0 -4.2694865512 0.8296249508 -2.2631290336 0 -5.647192026 -0.2907698758 -2.2264667439 0 -3.9916710322 -0.9332317638 -2.35004676 0 5.1128884612 -1.1472895149 2.0743550347 0 4.3150979349 -2.1580674842 0.8323709345 0 3.4431668608 -1.7228635188 2.3360248405 0 2.9148867808 2.936783741 -1.652642301 0 3.0653547216 1.3126034589 -2.3867576939 0 4.2753982988 1.8758795054 -1.1919752137