Gaussian 16 GINC-HAMILTON32 APULGAR Optimization Phenthoate CONF251 gas EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 84 84 544 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H17O4PS2)] C1[X(C12H17O4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 303.2297609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4889,-.4844,.9583;3.4105,.8842,1.4458;1.9791,.7588,.1881;-.4939,-2.6614,-1.1115;1.2412,2.091,-.2935;2.2972,.2013,-1.2811;-2.3352,-2.1987,.0827;-.752,-.4468,-.4159;-1.7786,.6275,-.2322;-1.3163,-1.8579,-.4445;-1.9456,1.5774,-1.2324;-2.5523,.717,.9219;-2.8736,2.5995,-1.0913;-3.4773,1.7375,1.0637;-3.642,2.6813,.0582;-.7649,-4.0673,-1.0892;-.2797,-4.7116,.1923;.7117,2.9896,.6772;3.031,-1.0114,-1.4115;-.2003,-.2836,-1.3432;-1.3388,1.5258,-2.1282;-2.4277,-.0055,1.7169;-2.9911,3.3312,-1.8797;-4.0741,1.7976,1.9642;-4.3653,3.4777,.1741;-1.8296,-4.2493,-1.2425;-.2261,-4.4634,-1.9491;-.4095,-5.7921,.1277;.7782,-4.5111,.361;-.8411,-4.3621,1.0572;1.4962,3.3483,1.3447;-.079,2.5171,1.263;.288,3.8251,.1267;2.4514,-1.86,-1.0427;3.9776,-.9595,-.8717;3.2266,-1.1455,-2.4723; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246062/Gau-1174345.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246062/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF251/op #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 Phenthoate CONF251 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.088 1.8519 1.9095 1.5973 1.6033 1.3292 1.432 1.4248 1.4234 1.1968 1.4972 1.52 1.0914 1.3895 1.3923 1.3877 1.0832 1.3846 1.0815 1.3851 1.082 1.3889 1.0819 1.0821 1.5142 1.0909 1.0893 1.0902 1.0898 1.0887 1.0907 1.0916 1.0866 1.0918 1.0909 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 101.0964 109.3407 106.1463 105.8164 119.3476 118.5346 96.0483 117.9411 119.4874 118.8477 112.5157 104.1148 107.1452 114.4483 110.0975 108.091 118.987 121.9294 119.0722 125.1482 109.9311 124.9002 120.7099 119.6997 119.5879 120.2355 120.1525 119.6097 119.9265 119.7778 120.2954 120.393 119.6487 119.9583 119.6622 120.2116 120.126 111.7338 110.2632 104.5475 111.1386 110.783 108.125 109.4753 111.3319 111.7448 107.8858 107.6893 108.5707 110.9217 111.2112 106.5355 109.5675 109.7341 108.8011 110.9499 111.1881 106.6941 109.2992 109.2273 109.4266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 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62.1987 -178.6038 -57.0127 -58.0323 61.1652 -177.2437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 563 A 544 A 862 563 2023.4840496852 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 544 RedAO= T EigKep= 1.09D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 Berny optimization. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00314 0.00580 0.00752 0.00854 0.01163 0.01273 0.01649 0.01825 0.02186 0.02232 0.02248 0.02260 0.02261 0.02267 0.02273 0.02274 0.02282 0.02668 0.03754 0.04713 0.05176 0.05529 0.05714 0.05776 0.05856 0.06544 0.08727 0.10234 0.10267 0.10732 0.10775 0.11704 0.12273 0.12986 0.13851 0.14863 0.15574 0.15907 0.15977 0.15980 0.15998 0.16000 0.16000 0.16001 0.16005 0.16006 0.16008 0.16069 0.16186 0.16340 0.18993 0.19556 0.20855 0.21457 0.21990 0.22006 0.22181 0.22344 0.23508 0.23867 0.24902 0.25047 0.25412 0.25931 0.26799 0.28938 0.30913 0.31014 0.33191 0.34597 0.34603 0.34678 0.34699 0.34727 0.34759 0.34817 0.34888 0.34933 0.34990 0.35172 0.35220 0.35602 0.35750 0.35756 0.35785 0.36046 0.37719 0.40523 0.42021 0.43128 0.43438 0.44195 0.45208 0.47412 0.47699 0.47914 0.48877 0.50186 0.52691 0.58011 1.06146 -2.25647248e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.01670 3.56902 3.65910 3.04229 3.05646 2.54229 2.75081 2.72961 2.72686 2.27844 2.84500 2.87956 2.05573 2.64028 2.64454 2.63372 2.04843 2.62966 2.04497 2.63267 2.04888 2.63822 2.04875 2.04888 2.87027 2.06188 2.05947 2.06643 2.06426 2.06167 2.06325 2.06392 2.05462 2.06588 2.06333 2.05619 1.73584 1.93307 1.85516 1.83763 2.07121 2.07056 1.66406 2.03807 2.10643 2.09840 1.97157 1.81484 1.84511 2.00647 1.92930 1.88593 2.07174 2.12880 2.08224 2.17517 1.92173 2.18605 2.10297 2.08775 2.09224 2.09700 2.08540 2.10079 2.09458 2.09010 2.09849 2.10017 2.08815 2.09487 2.08940 2.09729 2.09649 1.93468 1.89779 1.81370 1.94826 1.95376 1.91039 1.91413 1.93266 1.93124 1.89221 1.89106 1.90161 1.92458 1.92397 1.84176 1.93015 1.92968 1.91186 1.92364 1.92823 1.84404 1.92263 1.91984 1.92415 -3.11284 0.89809 -0.85419 -1.50494 2.59137 0.60700 1.22602 -0.96431 3.10492 -1.29411 0.88058 3.09500 -0.07260 3.04632 -1.40865 0.73928 2.77284 1.02649 -1.10964 3.11074 1.13933 -0.98954 -3.07046 2.02380 -1.08730 -2.18028 0.99181 -0.03962 3.13246 -1.70795 1.41080 2.41079 -0.75365 0.24702 -2.91742 -3.11676 0.00172 -0.00483 3.11364 3.11507 -0.02988 0.00415 -3.14080 0.00380 3.13894 -3.11462 0.02052 -0.00245 3.14024 -3.14066 0.00202 -0.00203 3.13788 -3.13714 0.00278 0.00137 -3.13855 -3.14132 0.00195 -3.08140 -0.99387 1.11656 1.08329 -3.11236 -1.00193 -1.06512 1.02241 3.13285 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 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1.93306 1.85508 1.83760 2.07126 2.07057 1.66411 2.03810 2.10643 2.09841 1.97156 1.81481 1.84510 2.00652 1.92931 1.88591 2.07175 2.12881 2.08223 2.17515 1.92171 2.18608 2.10298 2.08774 2.09223 2.09700 2.08540 2.10078 2.09458 2.09010 2.09849 2.10017 2.08815 2.09486 2.08940 2.09730 2.09649 1.93467 1.89781 1.81376 1.94824 1.95375 1.91036 1.91414 1.93265 1.93125 1.89221 1.89106 1.90159 1.92460 1.92396 1.84176 1.93016 1.92967 1.91186 1.92362 1.92821 1.84404 1.92264 1.91985 1.92417 -3.11300 0.89793 -0.85436 -1.50509 2.59117 0.60684 1.22643 -0.96386 3.10530 -1.29438 0.88027 3.09480 -0.07269 3.04623 -1.40854 0.73936 2.77292 1.02612 -1.11002 3.11037 1.13899 -0.98987 -3.07081 2.02391 -1.08712 -2.18018 0.99198 -0.03950 3.13265 -1.70758 1.41117 2.41117 -0.75327 0.24736 -2.91708 -3.11672 0.00173 -0.00486 3.11360 3.11503 -0.02989 0.00417 -3.14075 0.00381 3.13893 -3.11459 0.02053 -0.00246 3.14024 -3.14069 0.00200 -0.00203 3.13787 -3.13712 0.00278 0.00137 -3.13853 -3.14133 0.00195 -3.08132 -0.99378 1.11663 1.08337 -3.11228 -1.00186 -1.06498 1.02256 3.13297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001550 0.000423 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.123616e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.1255 1.8886 1.9363 1.6099 1.6174 1.3453 1.4557 1.4444 1.443 1.2057 1.5055 1.5238 1.0878 1.3972 1.3994 1.3937 1.084 1.3916 1.0821 1.3931 1.0842 1.3961 1.0842 1.0842 1.5189 1.0911 1.0898 1.0935 1.0924 1.091 1.0918 1.0922 1.0873 1.0932 1.0919 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 99.4562 110.7566 106.2929 105.2884 118.6714 118.6346 95.3437 116.773 120.6895 120.2294 112.9628 103.9827 105.7171 114.9623 110.5409 108.0557 118.7021 121.9714 119.3038 124.6281 110.1067 125.2512 120.4913 119.6191 119.8764 120.1492 119.4844 120.3661 120.0106 119.7539 120.2345 120.3307 119.6422 120.027 119.7138 120.166 120.12 110.849 108.7351 103.9173 111.6269 111.9421 109.4571 109.6717 110.7333 110.6518 108.4157 108.3498 108.9541 110.2702 110.2352 105.5252 110.5897 110.5625 109.5417 110.2163 110.4793 105.6559 110.1585 109.9989 110.2455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 -178.3528 51.4566 -48.9413 -86.2265 148.4744 34.7783 70.2459 -55.2509 177.8987 -74.1468 50.4535 177.3306 -4.1594 174.5415 -80.7094 42.3576 158.8718 58.8134 -63.5775 178.2323 65.2788 -56.6963 -175.9245 115.9549 -62.2977 -124.9209 56.8264 -2.2703 179.477 -97.8584 80.8326 138.128 -43.1809 14.1532 -167.1558 -178.5772 0.0985 -0.277 178.3987 178.4801 -1.7118 0.2376 -179.9543 0.2177 179.8479 -178.4546 1.1757 -0.1401 179.9223 -179.9465 0.116 -0.1164 179.7875 -179.7449 0.1591 0.0784 -179.8256 -179.9843 0.1117 -176.5513 -56.9445 63.9744 62.0681 -178.3251 -57.4061 -61.0268 58.58 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0434903201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4889,-.4844,.9583;3.4105,.8843,1.4458;1.9791,.7588,.1881;-.4939,-2.6614,-1.1115;1.2412,2.091,-.2935;2.2972,.2013,-1.2811;-2.3352,-2.1987,.0827;-.752,-.4468,-.4159;-1.7786,.6275,-.2322;-1.3163,-1.8579,-.4445;-1.9456,1.5774,-1.2324;-2.5523,.717,.9219;-2.8736,2.5995,-1.0913;-3.4773,1.7375,1.0637;-3.642,2.6813,.0582;-.7649,-4.0673,-1.0892;-.2797,-4.7116,.1923;.7117,2.9896,.6772;3.031,-1.0114,-1.4115;-.2003,-.2836,-1.3432;-1.3388,1.5258,-2.1282;-2.4277,-.0055,1.7169;-2.9911,3.3312,-1.8797;-4.0741,1.7976,1.9642;-4.3653,3.4777,.1741;-1.8296,-4.2493,-1.2424;-.2261,-4.4634,-1.9491;-.4095,-5.7921,.1277;.7782,-4.511,.361;-.8411,-4.3621,1.0572;1.4962,3.3483,1.3447;-.079,2.5171,1.263;.288,3.8251,.1267;2.4514,-1.86,-1.0427;3.9776,-.9595,-.8717;3.2266,-1.1455,-2.4723; 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4.885420 2.548431 5.785519 5.282122 6.852758 6.430909 7.137955 1.091102 2.172350 7.954636 6.170207 4.278521 5.895184 4.965533 7.652020 6.970633 8.102894 0.000000 5.299434 7.870334 6.459841 2.017381 7.173454 5.734416 3.699497 4.359332 5.504083 3.214347 6.183821 6.261300 7.408573 7.470613 7.983006 1.089826 2.175271 8.188199 5.294811 4.195487 5.978075 6.103807 8.071205 8.174043 8.994390 1.780566 0.000000 5.674403 8.233277 7.244630 3.389925 8.262316 6.932378 4.030908 5.419421 6.632142 4.080289 7.672793 7.015329 8.874974 8.310680 9.161048 2.149649 1.093510 9.095298 6.344113 5.629628 7.695711 6.472213 9.716485 8.785352 10.178659 2.520062 2.517377 0.000000 4.447842 6.631777 5.745413 2.693025 6.915179 5.376212 3.890357 4.485896 5.897682 3.504256 6.877449 6.499261 8.189023 7.871187 8.628250 2.162175 1.092360 7.862277 4.665447 4.535359 6.770594 6.062284 8.991460 8.474108 9.696342 3.077285 2.517544 1.773056 0.000000 4.161270 6.919982 5.963762 2.745705 6.961771 5.984293 2.739337 4.164775 5.335391 2.915537 6.529965 5.573549 7.697699 6.902304 7.861647 2.160123 1.090991 7.633749 5.650050 4.621685 6.704779 4.927544 8.624054 7.330559 8.883895 2.504421 3.077050 1.771211 1.776993 0.000000 4.040211 3.178920 2.913746 6.995555 2.090759 4.213479 6.795630 4.804787 4.511749 6.228483 4.503101 4.850748 4.841215 5.162895 5.160481 8.358144 8.610380 1.091826 5.460107 4.937673 4.665520 5.268566 5.248008 5.772468 5.767057 8.766599 8.953356 9.695298 8.377230 8.193610 0.000000 3.125296 3.938380 2.948608 5.849782 2.090598 4.200189 5.282502 3.526746 2.941867 4.874683 3.186613 3.072450 3.536251 3.429691 3.648960 7.171578 7.535557 1.092181 5.472571 3.946512 3.684832 3.527566 4.226127 4.070779 4.395467 7.413379 7.863225 8.598858 7.506685 7.049686 1.795457 0.000000 4.452362 4.534993 3.528785 6.753724 2.027138 4.379341 6.549183 4.475080 3.757222 5.960325 3.277601 4.199266 3.311649 4.222436 3.809312 8.171878 8.728708 1.087260 5.801509 4.524093 3.466370 4.940959 3.540421 4.978186 4.343843 8.452521 8.696775 9.807408 8.633342 8.400723 1.791118 1.780282 0.000000 3.164292 3.883871 2.958015 3.368043 4.225999 2.089883 4.966242 3.541590 4.921943 3.910913 5.414239 5.996148 6.779510 7.249165 7.591209 4.304633 4.327302 5.490984 1.093216 2.977905 4.939242 6.017987 7.346068 8.109353 8.647234 5.275686 4.431354 5.276422 3.581767 4.596444 5.870374 5.610176 6.224821 0.000000 4.062193 3.112224 2.897478 5.109310 4.174879 2.092098 6.545383 4.791062 5.953118 5.498505 6.226897 7.035299 7.483110 8.164636 8.365710 6.096256 6.041836 5.438292 1.091866 4.176952 5.654063 7.149681 7.912915 9.037937 9.358131 7.060269 6.181935 6.960498 5.211915 6.240559 5.541252 5.843313 6.167136 1.791646 0.000000 4.472606 4.497154 3.532533 4.416815 4.381497 2.028199 6.237780 4.458724 5.598344 5.066859 5.653095 6.869621 6.945591 7.963663 8.001193 5.417021 5.749206 5.807352 1.088091 3.554302 4.881729 7.136059 7.263017 8.935541 8.994110 6.360078 5.261893 6.630329 5.030998 6.177908 6.197929 6.206923 6.320122 1.786813 1.788392 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0421,.7246,-1.0898;2.646,2.7135,-1.0365;1.636,1.4322,.0063;-2.8839,.5173,.7637;2.3917,.1264,.5681;1.0455,1.8929,1.4398;-2.8701,-.9758,-.9326;-.7985,-.4218,.2065;-.2074,-1.8063,.1828;-2.295,-.3566,-.0726;.5003,-2.253,1.3015;-.3161,-2.6393,-.9365;1.0881,-3.5167,1.3082;.2719,-3.9004,-.9288;.9763,-4.3431,.1923;-4.2975,.7855,.5429;-4.4882,1.791,-.5794;3.101,-.7574,-.3276;.2834,3.1129,1.5534;-.6134,.0558,1.1662;.6099,-1.6019,2.1612;-.863,-2.2959,-1.8049;1.6367,-3.8503,2.1819;.1815,-4.5395,-1.7999;1.4355,-5.3253,.1935;-4.8037,-.157,.3288;-4.6433,1.1739,1.5007;-5.5509,2.0244,-.6879;-3.9515,2.7176,-.3638;-4.1275,1.3846,-1.5255;3.8818,-.21,-.8595;2.4059,-1.2175,-1.0333;3.5372,-1.5255,.3063;-.6509,3.0284,.9922;.8653,3.9622,1.1897;.071,3.2288,2.6143; 0.3020013 0.2793620 0.1715944 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= 557 557 557 557 557 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 544 RedAO= T EigKep= 1.15D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 -1.61358120e-01 6.96819855e-01 7.59114811e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 15 8 8 8 8 6 6 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 1 1 0.000251081 -0.006401375 0.011080939 0.012715550 0.002640652 0.010042286 -0.003102158 -0.001345775 -0.001196699 0.009629036 0.000531804 -0.007933989 -0.000517023 0.001681558 -0.007945216 -0.002594714 0.004685729 -0.005989236 -0.012269473 -0.005731406 0.006723542 -0.001871105 0.001682207 -0.006253887 0.000678015 -0.000194150 -0.000626250 0.002069040 0.008648101 -0.000181898 0.002685191 0.000026930 -0.005066273 -0.000179513 -0.002633687 0.004453090 -0.000217592 0.003271312 -0.003968434 -0.002852524 -0.000004303 0.004422707 -0.003713341 0.004084328 0.000676941 -0.001989717 -0.011829922 -0.002857738 0.000919596 -0.001424590 0.003328166 -0.005416964 0.009638732 0.006936062 0.006716678 -0.010961970 -0.003728462 0.000892158 -0.001303821 0.001390266 0.001001150 -0.000108166 -0.000758469 0.000406599 -0.001322959 -0.000180502 -0.000131196 0.001125742 -0.001113789 -0.000861450 0.000021539 0.001383702 -0.001028045 0.001178042 0.000181717 -0.001363415 0.002298536 0.000595533 0.000955499 0.000716259 -0.001084786 -0.000508766 -0.002326920 -0.000540252 0.001739335 0.001131796 -0.000488474 -0.001348857 0.001906804 0.000644262 0.001577481 0.000069400 0.000232183 -0.000732544 -0.001679721 -0.000331240 -0.000110023 0.000329470 -0.001543294 -0.001915271 -0.000310681 0.000643313 0.000918961 0.001052409 0.000536880 -0.000431678 0.000858098 -0.001482704 0.012715550 0.004090964 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1906.54850586525 -1906.54850846527 -0.000002600024 -1906.54850843360 0.000000031675 -1906.54850850203 -0.000000068433 -1906.54850850454 -0.000000002506 -1906.54850850504 -0.000000000505 -1906.54850850499 0.000000000058 -1906.54850850496 0.000000000025 -1906.54850850513 -0.000000000166 -1906.54850850504 0.000000000089 -1906.54850850517 -0.000000000127 -1906.54850851 11 1.901800766851e+03 -8.514736260678e+03 2.699485510607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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) PT87292S 2024-05-16T20:27:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C 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 H H 0.188656 -0.077282 -0.435203 0.047880 0.017197 -0.059136 -0.201597 0.407811 0.595923 -0.568622 -0.392684 -0.457043 -0.165484 -0.211328 -0.185534 -0.217118 -0.364468 -0.380072 -0.334015 0.256655 0.128210 0.148227 0.124268 0.127092 0.127009 0.176017 0.157909 0.145646 0.148764 0.167016 0.188120 0.187725 0.172720 0.180203 0.188672 0.167863 -0.00000 -88.87100 -88.81637 -77.19655 -19.18436 -19.17123 -19.16818 -19.12877 -10.32241 -10.24264 -10.24035 -10.23965 -10.23465 -10.19945 -10.18665 -10.18616 -10.18527 -10.18466 -10.18311 -10.17742 -7.95734 -7.90414 -6.67903 -5.92111 -5.91739 -5.91116 -5.86847 -5.86090 -5.86059 -4.84104 -4.84088 -4.83901 -1.12601 -1.09326 -1.05161 -1.04101 -0.87852 -0.83228 -0.78944 -0.78006 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0.23455 0.23688 0.23903 0.24321 0.25034 0.25111 0.25322 0.25718 0.26227 0.26257 0.26661 0.27050 0.28131 0.28295 0.28381 0.29084 0.29614 0.30141 0.30226 0.30607 0.31290 0.31726 0.32353 0.32533 0.33240 0.33615 0.34059 0.34684 0.34939 0.35376 0.35566 0.35908 0.36154 0.36675 0.37211 0.37450 0.37690 0.38405 0.38812 0.39477 0.40068 0.40633 0.41316 0.42132 0.42521 0.42602 0.43598 0.44488 0.46080 0.46791 0.47597 0.48633 0.49321 0.49931 0.50899 0.51177 0.51908 0.52206 0.53689 0.54150 0.54740 0.54928 0.55377 0.56156 0.56642 0.57360 0.58057 0.58447 0.58624 0.59675 0.61032 0.61546 0.62335 0.62670 0.63153 0.63481 0.64401 0.66083 0.66456 0.66705 0.67271 0.67635 0.68128 0.68314 0.68534 0.69109 0.69707 0.70420 0.70894 0.71463 0.71488 0.71833 0.72634 0.73808 0.74263 0.74906 0.75673 0.76076 0.76285 0.77277 0.78470 0.79113 0.80896 0.81489 0.82711 0.82911 0.83490 0.84105 0.85025 0.85330 0.86298 0.87192 0.88900 0.89352 0.89915 0.90674 0.91285 0.92649 0.93435 0.94551 0.94949 0.96123 0.97435 0.98914 0.99323 1.00593 1.01712 1.02162 1.02589 1.04264 1.04855 1.06239 1.06873 1.07259 1.08695 1.09974 1.10674 1.11371 1.12097 1.12526 1.15533 1.16071 1.16776 1.18201 1.18738 1.20093 1.21220 1.21680 1.24988 1.26146 1.26297 1.27772 1.29236 1.30327 1.31702 1.32987 1.33319 1.34317 1.38776 1.39675 1.41521 1.41839 1.43819 1.45210 1.45793 1.46540 1.48544 1.50952 1.51217 1.51818 1.52718 1.53018 1.53514 1.54314 1.55355 1.55699 1.56173 1.56333 1.56926 1.58271 1.58443 1.59510 1.59760 1.61832 1.62610 1.62956 1.64100 1.65095 1.65968 1.66816 1.67057 1.67640 1.68953 1.69702 1.70078 1.71059 1.72330 1.73084 1.73382 1.74461 1.74977 1.76538 1.76826 1.78030 1.78489 1.79708 1.80049 1.81364 1.82341 1.83547 1.83955 1.84719 1.85898 1.86321 1.88873 1.90593 1.91490 1.92439 1.93380 1.94532 1.95118 1.95611 1.96259 1.98215 1.98744 1.99880 2.00453 2.01688 2.03277 2.04974 2.06848 2.07594 2.08480 2.09156 2.10179 2.13287 2.14193 2.16381 2.17491 2.18318 2.19859 2.22139 2.24023 2.26783 2.29315 2.32315 2.35980 2.36664 2.38678 2.40951 2.41682 2.43233 2.43898 2.45215 2.45652 2.47925 2.48448 2.49147 2.50617 2.51960 2.52317 2.55220 2.56361 2.57188 2.59095 2.60402 2.61803 2.63041 2.63607 2.64881 2.65493 2.67204 2.67986 2.69755 2.72118 2.72461 2.72783 2.75064 2.76369 2.77034 2.78425 2.79314 2.79810 2.81866 2.83748 2.84363 2.84557 2.85268 2.85990 2.86715 2.88433 2.89113 2.90510 2.92379 2.94119 2.94721 2.95994 2.97616 2.99340 2.99787 3.00626 3.02975 3.05650 3.07462 3.08811 3.09615 3.12397 3.15084 3.16835 3.18542 3.20570 3.21074 3.27499 3.28410 3.35832 3.37375 3.38505 3.39369 3.42317 3.52150 3.55518 3.59814 3.62807 3.66530 3.70341 3.77633 3.79942 3.80085 3.80311 3.81200 3.81434 3.84283 3.96879 3.99123 4.00644 4.02564 4.03598 4.09847 4.12781 4.15191 4.17697 4.22980 4.31126 4.84470 5.05500 5.07411 5.08511 5.09860 5.10633 5.12506 5.24562 5.37347 5.44384 5.50324 5.61517 5.87760 7.15750 7.96829 8.04061 13.91301 13.98291 14.03388 17.35037 17.36567 17.40517 17.47271 17.51150 17.52858 23.63152 23.82307 23.83213 23.85849 23.90504 23.92627 23.96252 23.96520 23.97291 24.07003 24.09568 24.18846 49.88552 49.89697 49.91148 50.00683 163.28655 189.16392 189.24953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C 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 H H 0.150299 -0.093648 -0.389039 0.046914 0.012892 -0.070934 -0.201743 0.660397 0.587917 -0.702465 -0.115369 -0.900278 -0.097236 -0.302131 -0.184313 -0.190579 -0.361063 -0.365662 -0.320048 0.265860 0.142671 0.157973 0.126133 0.129588 0.128442 0.177750 0.159265 0.145756 0.146141 0.169033 0.189160 0.189331 0.173591 0.176517 0.189182 0.169697 -0.00000 -7.90705765e-01 -3.64400900e-01 9.20441304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0098 -0.9262 2.3395 3.2203 -130.1937 -130.2148 -136.6747 -19.2619 -2.8623 6.2010 2.1674 2.1463 -4.3137 -19.2619 -2.8623 6.2010 -70.7412 -4.9513 17.7481 -2.8765 3.8093 16.7059 -5.6871 -0.6780 20.0460 2.0857 -3741.4694 -3811.5262 -850.7198 -203.8111 -57.1977 -147.8115 132.0367 18.9388 45.9880 -1389.0205 -845.3661 -770.7184 -9.7607 35.8545 -26.0935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1906.5485085 2.237E-9 4.334E-6 -8.7452633,11.4460051,-2.7007418,-9.1528491,-4.7507712,4.98438 C01 [X(C12H17O4P1S2)] -0.5991719 -0.4551175 -1.0193512 0.000000918 -0.000004950 0.000003407 -0.000005403 -0.000003838 -0.000000345 0.000018165 0.000005535 -0.000003180 -0.000001679 -0.000012803 -0.000001144 -0.000022855 -0.000005717 -0.000000138 0.000001246 -0.000000078 0.000005521 -0.000003316 -0.000005906 0.000002550 -0.000002745 0.000004985 -0.000004650 -0.000006343 -0.000001227 0.000000825 0.000003994 0.000009939 0.000001469 0.000000548 -0.000000507 -0.000000309 0.000001676 -0.000001340 0.000004172 -0.000000406 -0.000000345 -0.000000879 -0.000001452 -0.000000039 0.000001307 -0.000001873 0.000000646 0.000002193 0.000005102 0.000007659 -0.000007049 0.000001619 -0.000003090 -0.000001518 0.000008965 0.000010561 0.000002690 0.000004139 -0.000001071 -0.000006889 0.000002868 0.000001169 -0.000000143 -0.000000514 0.000002029 0.000001652 0.000000909 -0.000000203 -0.000000898 -0.000000664 0.000000554 0.000001337 -0.000000460 -0.000001825 0.000001629 -0.000000799 -0.000000378 0.000002168 0.000000727 -0.000001966 -0.000001394 0.000000044 -0.000003355 -0.000002626 0.000000371 -0.000000105 -0.000002435 0.000001284 0.000001571 -0.000002180 0.000000678 0.000000682 -0.000000665 -0.000001727 -0.000000099 0.000002681 -0.000003091 0.000000712 0.000000643 -0.000000034 -0.000000187 0.000002154 0.000000600 0.000000792 0.000001509 0.000000319 0.000000989 -0.000000730 -0.000000811 0.000001205 -0.000000735 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5746,-.4759,1.1071;3.4949,1.1226,1.4248;1.9798,.8667,.2466;-.6695,-2.7386,-1.1035;1.141,2.1576,-.2246;2.2456,.3063,-1.2472;-2.1281,-2.297,.5652;-.6971,-.5305,-.2881;-1.7125,.5777,-.2011;-1.2735,-1.9387,-.2061;-1.7552,1.5303,-1.2222;-2.5852,.6993,.8861;-2.6602,2.5886,-1.1646;-3.4878,1.7569,.9429;-3.5281,2.7051,-.081;-1.0235,-4.1501,-1.0666;-.2598,-4.8704,.0312;.5741,3.0634,.7472;3.0466,-.8772,-1.4473;-.1259,-.4532,-1.2107;-1.0639,1.4557,-2.0538;-2.5541,-.0365,1.679;-2.6815,3.3225,-1.9624;-4.161,1.8425,1.7884;-4.2308,3.5293,-.0319;-2.1024,-4.2374,-.9297;-.7527,-4.5143,-2.0574;-.4934,-5.9383,.0022;.8174,-4.749,-.1034;-.5402,-4.484,1.0121;1.3601,3.4776,1.3818;-.1757,2.5481,1.3515;.0966,3.8499,.1681;2.5484,-1.7483,-1.0137;4.0354,-.7489,-1.0023;3.1314,-.9954,-2.5256; Gaussian 16 GINC-HAMILTON32 APULGAR Optimization Phenthoate CONF251 gas EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5746,-.4759,1.1071;3.4949,1.1226,1.4248;1.9798,.8667,.2466;-.6695,-2.7386,-1.1035;1.141,2.1576,-.2246;2.2456,.3063,-1.2472;-2.1281,-2.297,.5652;-.6971,-.5305,-.2881;-1.7125,.5777,-.2011;-1.2735,-1.9387,-.2061;-1.7552,1.5303,-1.2222;-2.5852,.6993,.8861;-2.6602,2.5886,-1.1646;-3.4878,1.7569,.9429;-3.5281,2.7051,-.081;-1.0235,-4.1501,-1.0666;-.2598,-4.8704,.0312;.5741,3.0634,.7472;3.0466,-.8772,-1.4473;-.1259,-.4532,-1.2107;-1.0639,1.4557,-2.0538;-2.5541,-.0365,1.679;-2.6815,3.3225,-1.9624;-4.161,1.8425,1.7884;-4.2308,3.5293,-.0319;-2.1024,-4.2374,-.9297;-.7527,-4.5143,-2.0574;-.4934,-5.9383,.0022;.8174,-4.749,-.1034;-.5402,-4.484,1.0121;1.36,3.4776,1.3818;-.1757,2.5481,1.3515;.0966,3.8499,.1681;2.5484,-1.7483,-1.0137;4.0354,-.7489,-1.0023;3.1314,-.9954,-2.5256; Optimization Phenthoate CONF251 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 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 1 1 13.6000000 13.6000000 12.9400000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF251/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.1255 1.8886 1.9363 1.6099 1.6174 1.3453 1.4557 1.4444 1.443 1.2057 1.5055 1.5238 1.0878 1.3972 1.3994 1.3937 1.084 1.3916 1.0821 1.3931 1.0842 1.3961 1.0842 1.0842 1.5189 1.0911 1.0898 1.0935 1.0924 1.091 1.0918 1.0922 1.0873 1.0932 1.0919 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 99.4562 110.7566 106.2929 105.2884 118.6714 118.6346 95.3437 116.773 120.6895 120.2294 112.9628 103.9827 105.7171 114.9623 110.5409 108.0557 118.7021 121.9714 119.3038 124.6281 110.1067 125.2512 120.4913 119.6191 119.8764 120.1492 119.4844 120.3661 120.0106 119.7539 120.2345 120.3307 119.6422 120.027 119.7138 120.166 120.12 110.849 108.7351 103.9173 111.6269 111.9421 109.4571 109.6717 110.7333 110.6518 108.4157 108.3498 108.9541 110.2702 110.2352 105.5252 110.5897 110.5625 109.5417 110.2163 110.4793 105.6559 110.1585 109.9989 110.2455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 30 -178.3528 51.4566 -48.9413 -86.2265 148.4744 34.7783 70.2459 -55.2509 177.8987 -74.1468 50.4535 177.3306 -4.1594 174.5415 -80.7094 42.3576 158.8718 58.8134 -63.5775 178.2323 65.2788 -56.6963 -175.9245 115.9549 -62.2977 -124.9209 56.8264 -2.2703 179.477 -97.8584 80.8326 138.128 -43.1809 14.1532 -167.1558 -178.5772 0.0985 -0.277 178.3987 178.4801 -1.7118 0.2376 -179.9543 0.2177 179.8479 -178.4546 1.1757 -0.1401 179.9223 -179.9465 0.116 -0.1164 179.7875 -179.7449 0.1591 0.0784 -179.8256 -179.9843 0.1117 -176.5513 -56.9445 63.9744 62.0681 -178.3251 -57.4061 -61.0268 58.58 179.4989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00175 0.00214 0.00242 0.00396 0.00522 0.00637 0.00827 0.00988 0.01627 0.01701 0.01755 0.01983 0.02068 0.02315 0.02466 0.02649 0.02822 0.02861 0.03356 0.04109 0.04414 0.04484 0.04579 0.05011 0.06065 0.06107 0.07744 0.08399 0.08466 0.08498 0.08556 0.09617 0.09954 0.10543 0.11017 0.11278 0.11654 0.12068 0.12263 0.12400 0.12440 0.12619 0.12729 0.12802 0.13292 0.14075 0.14734 0.15012 0.15584 0.16643 0.16869 0.17351 0.18519 0.18869 0.18977 0.19085 0.19164 0.19250 0.19432 0.19483 0.20172 0.21724 0.22825 0.23373 0.23986 0.24825 0.28255 0.28705 0.29651 0.30606 0.31285 0.32597 0.32819 0.33322 0.33487 0.33493 0.33635 0.33757 0.34027 0.34258 0.34465 0.34587 0.34968 0.35198 0.35390 0.35465 0.35530 0.35648 0.35712 0.35957 0.37144 0.37916 0.39817 0.41115 0.42100 0.43464 0.46249 0.46426 0.46793 0.50546 0.86079 Angle between quadratic step and forces= 69.72 degrees. 1 2 0.00065945 0.00000032 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.01670 3.56902 3.65910 3.04229 3.05646 2.54229 2.75081 2.72961 2.72686 2.27844 2.84500 2.87956 2.05573 2.64028 2.64454 2.63372 2.04843 2.62966 2.04497 2.63267 2.04888 2.63822 2.04875 2.04888 2.87027 2.06188 2.05947 2.06643 2.06426 2.06167 2.06325 2.06392 2.05462 2.06588 2.06333 2.05619 1.73584 1.93307 1.85516 1.83763 2.07121 2.07056 1.66406 2.03807 2.10643 2.09840 1.97157 1.81484 1.84511 2.00647 1.92930 1.88593 2.07174 2.12880 2.08224 2.17517 1.92173 2.18605 2.10297 2.08775 2.09224 2.09700 2.08540 2.10079 2.09458 2.09010 2.09849 2.10017 2.08815 2.09487 2.08940 2.09729 2.09649 1.93468 1.89779 1.81370 1.94826 1.95376 1.91039 1.91413 1.93266 1.93124 1.89221 1.89106 1.90161 1.92458 1.92397 1.84176 1.93015 1.92968 1.91186 1.92364 1.92823 1.84404 1.92263 1.91984 1.92415 -3.11284 0.89809 -0.85419 -1.50494 2.59137 0.60700 1.22602 -0.96431 3.10492 -1.29411 0.88058 3.09500 -0.07260 3.04632 -1.40865 0.73928 2.77284 1.02649 -1.10964 3.11074 1.13933 -0.98954 -3.07046 2.02380 -1.08730 -2.18028 0.99181 -0.03962 3.13246 -1.70795 1.41080 2.41079 -0.75365 0.24702 -2.91742 -3.11676 0.00172 -0.00483 3.11364 3.11507 -0.02988 0.00415 -3.14080 0.00380 3.13894 -3.11462 0.02052 -0.00245 3.14024 -3.14066 0.00202 -0.00203 3.13788 -3.13714 0.00278 0.00137 -3.13855 -3.14132 0.00195 -3.08140 -0.99387 1.11656 1.08329 -3.11236 -1.00193 -1.06512 1.02241 3.13285 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00004 -0.00000 -0.00009 -0.00001 0.00007 -0.00001 0.00003 0.00003 0.00004 0.00002 -0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00005 -0.00006 -0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00003 -0.00032 -0.00035 -0.00034 -0.00016 -0.00014 -0.00014 0.00085 0.00088 0.00083 -0.00017 -0.00018 -0.00008 -0.00002 -0.00003 0.00011 0.00010 0.00011 -0.00150 -0.00151 -0.00150 -0.00102 -0.00100 -0.00101 0.00024 0.00027 0.00021 0.00024 0.00024 0.00027 0.00007 0.00006 0.00008 0.00008 0.00004 0.00004 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00004 -0.00000 -0.00009 -0.00001 0.00007 -0.00001 0.00003 0.00003 0.00004 0.00002 -0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00005 -0.00006 -0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00000 0.00003 -0.00032 -0.00035 -0.00034 -0.00016 -0.00014 -0.00014 0.00085 0.00088 0.00083 -0.00017 -0.00018 -0.00008 -0.00002 -0.00003 0.00011 0.00010 0.00011 -0.00150 -0.00151 -0.00150 -0.00102 -0.00100 -0.00101 0.00024 0.00027 0.00021 0.00024 0.00024 0.00027 0.00007 0.00006 0.00008 0.00008 0.00004 0.00004 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00002 4.01672 3.56906 3.65908 3.04232 3.05644 2.54232 2.75078 2.72962 2.72688 2.27845 2.84501 2.87957 2.05574 2.64028 2.64454 2.63372 2.04843 2.62967 2.04496 2.63267 2.04888 2.63822 2.04875 2.04888 2.87028 2.06189 2.05948 2.06643 2.06426 2.06168 2.06325 2.06393 2.05462 2.06588 2.06332 2.05619 1.73580 1.93307 1.85507 1.83762 2.07128 2.07056 1.66409 2.03810 2.10646 2.09841 1.97157 1.81482 1.84509 2.00647 1.92933 1.88594 2.07174 2.12880 2.08224 2.17515 1.92174 2.18605 2.10297 2.08775 2.09223 2.09700 2.08539 2.10079 2.09458 2.09010 2.09849 2.10017 2.08815 2.09487 2.08940 2.09729 2.09649 1.93469 1.89780 1.81373 1.94823 1.95375 1.91037 1.91413 1.93265 1.93123 1.89223 1.89107 1.90161 1.92463 1.92391 1.84176 1.93017 1.92966 1.91188 1.92366 1.92820 1.84404 1.92262 1.91984 1.92418 -3.11317 0.89774 -0.85453 -1.50510 2.59122 0.60686 1.22688 -0.96343 3.10575 -1.29427 0.88039 3.09493 -0.07262 3.04630 -1.40853 0.73938 2.77294 1.02499 -1.11115 3.10924 1.13831 -0.99053 -3.07148 2.02403 -1.08703 -2.18007 0.99204 -0.03938 3.13273 -1.70789 1.41086 2.41087 -0.75357 0.24706 -2.91738 -3.11675 0.00171 -0.00485 3.11360 3.11505 -0.02988 0.00416 -3.14077 0.00381 3.13893 -3.11458 0.02053 -0.00245 3.14024 -3.14067 0.00202 -0.00204 3.13787 -3.13712 0.00278 0.00137 -3.13853 -3.14132 0.00196 -3.08141 -0.99387 1.11655 1.08327 -3.11237 -1.00195 -1.06509 1.02245 3.13287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003100 0.000660 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.284588e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 2006.9454385387 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439638250 0.000000 3.344316 0.000000 2.125546 1.936311 0.000000 3.399160 6.216403 4.673311 0.000000 3.004960 3.054892 1.609909 5.293677 0.000000 2.991141 3.060549 1.617407 4.217788 2.385961 0.000000 3.303689 6.637054 5.194748 2.259882 5.581601 5.402856 0.000000 1.888645 4.820781 3.066594 2.353999 3.257078 3.206149 2.428260 0.000000 2.837627 5.482435 3.730525 3.591630 3.261779 4.102934 3.003949 1.505509 0.000000 2.698094 5.896532 4.319627 1.345323 4.754965 4.302040 1.205701 1.523797 2.554375 0.000000 3.857316 5.893773 4.067921 4.406433 3.126806 4.183908 4.240572 2.497810 1.397175 3.646725 0.000000 3.378494 6.118545 4.612608 4.409950 4.152713 5.295433 3.047928 2.540887 1.399431 3.142081 2.413392 0.000000 5.001644 6.836659 5.146490 5.687374 3.939439 5.411362 5.210079 3.788272 2.422933 4.830987 1.393703 2.789362 0.000000 4.638494 7.027989 5.583196 5.686821 4.790607 6.306522 4.292504 3.812547 2.418885 4.458793 2.782224 1.391558 2.412056 0.000000 5.325661 7.354855 5.815824 6.233055 4.703320 6.359978 5.234388 4.304235 2.799442 5.163702 2.413612 2.418182 1.393147 1.396084 0.000000 4.558328 7.377295 5.992709 1.455667 6.721661 5.529810 2.704972 3.716719 4.855465 2.386034 5.729470 5.456071 6.935342 6.708448 7.364657 0.000000 4.600592 7.208113 6.162557 2.449443 7.170800 5.891482 3.224581 4.373554 5.643188 3.111058 6.691517 6.095899 7.926469 7.427793 8.251206 1.518881 0.000000 3.557548 3.571649 2.655555 6.215668 1.444449 3.791178 6.005691 3.950159 3.508032 5.416919 3.413871 3.948283 3.786995 4.271312 4.200251 7.607638 8.009554 0.000000 3.577282 3.528362 2.654865 4.170442 3.786232 1.442993 5.730924 3.934357 5.130130 4.618490 5.376233 6.296584 6.682775 7.439725 7.610891 5.236666 5.391149 5.143634 0.000000 2.421466 4.747536 2.880904 2.351638 3.064870 2.490356 3.249989 1.087846 2.144590 2.129066 2.566938 3.431189 3.959515 4.563427 4.777657 3.807054 4.590426 4.085280 3.209401 0.000000 4.050585 5.744048 3.860375 4.318672 2.949598 3.595022 4.698368 2.682734 2.150385 3.870372 1.083983 3.395511 2.150007 3.866009 3.394865 5.692213 6.709188 3.621211 4.765083 2.287909 0.000000 3.210709 6.164245 4.839801 4.312233 4.700164 5.631755 2.555768 2.749908 2.149462 2.968515 3.392658 1.082150 3.871505 2.151741 3.400398 5.177141 5.598729 4.501392 6.469000 3.797389 4.287312 0.000000 5.869590 7.379703 5.712946 6.443831 4.357578 5.821052 6.186616 4.646128 3.402263 5.722524 2.148899 3.873561 1.084220 3.397337 2.153501 7.706578 8.772826 4.243556 7.121308 4.620819 2.471816 4.955698 0.000000 5.316501 7.698267 6.406173 6.445137 5.680084 7.253885 4.771189 4.684176 3.398968 5.158794 3.866372 2.145725 3.395428 1.084153 2.153891 7.342052 7.960517 4.999573 8.355574 5.526914 4.950137 2.474828 4.295077 0.000000 6.358558 8.221951 6.763028 7.288202 5.547572 7.335393 6.222867 5.388380 3.883659 6.218940 3.397240 3.399965 2.152775 2.154932 1.084219 8.386338 9.291273 4.889896 8.624417 5.839533 4.291509 4.295773 2.483925 2.482680 0.000000 5.046123 8.099580 6.640771 2.080808 7.205020 6.296886 2.449560 4.015880 4.885420 2.548431 5.785519 5.282122 6.852758 6.430909 7.137955 1.091102 2.172350 7.954636 6.170207 4.278521 5.895184 4.965533 7.652020 6.970633 8.102894 0.000000 5.299434 7.870334 6.459841 2.017381 7.173454 5.734416 3.699497 4.359332 5.504083 3.214347 6.183821 6.261300 7.408573 7.470613 7.983006 1.089826 2.175271 8.188199 5.294811 4.195487 5.978075 6.103807 8.071205 8.174043 8.994390 1.780566 0.000000 5.674403 8.233277 7.244630 3.389925 8.262316 6.932378 4.030908 5.419421 6.632142 4.080289 7.672793 7.015329 8.874974 8.310680 9.161048 2.149649 1.093510 9.095298 6.344113 5.629628 7.695711 6.472213 9.716485 8.785352 10.178659 2.520062 2.517377 0.000000 4.447842 6.631777 5.745413 2.693025 6.915179 5.376212 3.890357 4.485896 5.897682 3.504256 6.877449 6.499261 8.189023 7.871187 8.628250 2.162175 1.092360 7.862277 4.665447 4.535359 6.770594 6.062284 8.991460 8.474108 9.696342 3.077285 2.517544 1.773056 0.000000 4.161270 6.919982 5.963762 2.745705 6.961771 5.984293 2.739337 4.164775 5.335391 2.915537 6.529965 5.573549 7.697699 6.902304 7.861647 2.160123 1.090991 7.633749 5.650050 4.621685 6.704779 4.927544 8.624054 7.330559 8.883895 2.504421 3.077050 1.771211 1.776993 0.000000 4.040211 3.178920 2.913746 6.995555 2.090759 4.213479 6.795630 4.804787 4.511749 6.228483 4.503101 4.850748 4.841215 5.162895 5.160481 8.358144 8.610380 1.091826 5.460107 4.937673 4.665520 5.268566 5.248008 5.772468 5.767057 8.766599 8.953356 9.695298 8.377230 8.193610 0.000000 3.125296 3.938380 2.948608 5.849782 2.090598 4.200189 5.282502 3.526746 2.941867 4.874683 3.186613 3.072450 3.536251 3.429691 3.648960 7.171578 7.535557 1.092181 5.472571 3.946512 3.684832 3.527566 4.226127 4.070779 4.395467 7.413379 7.863225 8.598858 7.506685 7.049686 1.795457 0.000000 4.452362 4.534993 3.528785 6.753724 2.027138 4.379341 6.549183 4.475080 3.757222 5.960325 3.277601 4.199266 3.311649 4.222436 3.809312 8.171878 8.728708 1.087260 5.801509 4.524093 3.466370 4.940959 3.540421 4.978186 4.343843 8.452521 8.696775 9.807408 8.633342 8.400723 1.791118 1.780282 0.000000 3.164292 3.883871 2.958015 3.368043 4.225999 2.089883 4.966242 3.541590 4.921943 3.910913 5.414239 5.996148 6.779510 7.249165 7.591209 4.304633 4.327302 5.490984 1.093216 2.977905 4.939242 6.017987 7.346068 8.109353 8.647234 5.275686 4.431354 5.276422 3.581767 4.596444 5.870374 5.610176 6.224821 0.000000 4.062193 3.112224 2.897478 5.109310 4.174879 2.092098 6.545383 4.791062 5.953118 5.498505 6.226897 7.035299 7.483110 8.164636 8.365710 6.096256 6.041836 5.438292 1.091866 4.176952 5.654063 7.149681 7.912915 9.037937 9.358131 7.060269 6.181935 6.960498 5.211915 6.240559 5.541252 5.843313 6.167136 1.791646 0.000000 4.472606 4.497154 3.532533 4.416815 4.381497 2.028199 6.237780 4.458724 5.598344 5.066859 5.653095 6.869621 6.945591 7.963663 8.001193 5.417021 5.749206 5.807352 1.088091 3.554302 4.881729 7.136059 7.263017 8.935541 8.994110 6.360078 5.261893 6.630329 5.030998 6.177908 6.197929 6.206923 6.320122 1.786813 1.788392 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0421,.7246,-1.0898;2.646,2.7135,-1.0365;1.636,1.4322,.0063;-2.8839,.5173,.7637;2.3917,.1264,.5681;1.0455,1.8929,1.4398;-2.8701,-.9758,-.9326;-.7985,-.4218,.2065;-.2074,-1.8063,.1828;-2.295,-.3566,-.0726;.5003,-2.253,1.3015;-.3161,-2.6393,-.9365;1.0881,-3.5167,1.3082;.2719,-3.9004,-.9288;.9763,-4.3431,.1923;-4.2975,.7855,.5429;-4.4882,1.791,-.5794;3.101,-.7574,-.3276;.2834,3.1129,1.5534;-.6134,.0558,1.1662;.6099,-1.6019,2.1612;-.863,-2.2959,-1.8049;1.6367,-3.8503,2.1819;.1815,-4.5395,-1.7999;1.4355,-5.3253,.1935;-4.8037,-.157,.3288;-4.6433,1.1739,1.5007;-5.5509,2.0244,-.6879;-3.9515,2.7176,-.3638;-4.1275,1.3846,-1.5255;3.8818,-.21,-.8595;2.4059,-1.2175,-1.0333;3.5372,-1.5255,.3063;-.6509,3.0284,.9922;.8653,3.9622,1.1897;.071,3.2288,2.6143; 0.3020013 0.2793620 0.1715944 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= 544 RedAO= T EigKep= 1.15D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.54850850515 -1906.54850850500 0.000000000151 -1906.54850850 2 1.901800766870e+03 -8.514736261104e+03 2.699485511015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11107 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.16% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 2.50D+02 4.65D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 6.67D+01 1.01D+00. 108 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 7.81D-01 7.53D-02. 108 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 3.83D-03 6.63D-03. 108 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 1.26D-05 2.85D-04. 97 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 2.10D-08 1.11D-05. 37 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 3.32D-11 5.80D-07. 3 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 4.97D-14 3.63D-08. 1 vectors produced by pass 8 Test12= 3.86D-14 1.00D-09 XBig12= 7.16D-17 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 678 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.135 -1.785 254.376 -0.599 -1.253 181.679 317.587 8.281 362.126 10.115 -2.797 326.916 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49294.900S 2024-05-16T21:02:21.000 -88.87100 -88.81637 -77.19655 -19.18436 -19.17123 -19.16818 -19.12877 -10.32241 -10.24264 -10.24035 -10.23965 -10.23465 -10.19945 -10.18665 -10.18616 -10.18527 -10.18466 -10.18311 -10.17742 -7.95734 -7.90414 -6.67903 -5.92111 -5.91739 -5.91116 -5.86847 -5.86090 -5.86059 -4.84104 -4.84088 -4.83901 -1.12601 -1.09326 -1.05161 -1.04101 -0.87852 -0.83228 -0.78944 -0.78006 -0.75960 -0.74589 -0.72263 -0.70500 -0.69754 -0.66064 -0.62222 -0.60649 -0.57961 -0.56842 -0.53812 -0.52805 -0.52069 -0.51153 -0.49694 -0.48837 -0.48508 -0.47503 -0.47262 -0.46435 -0.45516 -0.45209 -0.44795 -0.43463 -0.42847 -0.42374 -0.41145 -0.39657 -0.39104 -0.38486 -0.37219 -0.37156 -0.36417 -0.35870 -0.35841 -0.34527 -0.32847 -0.32544 -0.31335 -0.30008 -0.28323 -0.26681 -0.26291 -0.25210 -0.24836 -0.05273 -0.02651 -0.02392 -0.01336 -0.00375 0.00067 0.01030 0.01135 0.01283 0.01834 0.02180 0.02431 0.02976 0.03380 0.03954 0.04184 0.04617 0.04985 0.05438 0.05928 0.06114 0.06679 0.06707 0.07099 0.07595 0.07759 0.08045 0.08190 0.08328 0.08768 0.09243 0.09495 0.09887 0.10397 0.10631 0.11032 0.11290 0.11372 0.12232 0.12748 0.12877 0.13238 0.13416 0.13752 0.14143 0.14491 0.15064 0.15333 0.15593 0.15996 0.16144 0.16400 0.16808 0.17230 0.17407 0.17656 0.18085 0.18471 0.18620 0.19060 0.19376 0.19634 0.19846 0.20276 0.20513 0.20811 0.21237 0.21525 0.21833 0.21951 0.22720 0.22927 0.23189 0.23455 0.23688 0.23903 0.24321 0.25034 0.25111 0.25322 0.25718 0.26227 0.26257 0.26661 0.27050 0.28131 0.28295 0.28381 0.29084 0.29614 0.30141 0.30226 0.30607 0.31290 0.31726 0.32353 0.32533 0.33240 0.33615 0.34059 0.34684 0.34939 0.35376 0.35566 0.35908 0.36154 0.36675 0.37211 0.37450 0.37690 0.38405 0.38812 0.39477 0.40068 0.40633 0.41316 0.42132 0.42521 0.42602 0.43598 0.44488 0.46080 0.46791 0.47597 0.48633 0.49321 0.49931 0.50899 0.51177 0.51908 0.52206 0.53689 0.54150 0.54740 0.54928 0.55377 0.56156 0.56642 0.57360 0.58057 0.58447 0.58624 0.59675 0.61032 0.61546 0.62335 0.62670 0.63153 0.63481 0.64401 0.66083 0.66456 0.66705 0.67271 0.67635 0.68128 0.68314 0.68534 0.69109 0.69707 0.70420 0.70894 0.71463 0.71488 0.71833 0.72634 0.73808 0.74263 0.74906 0.75673 0.76076 0.76285 0.77277 0.78470 0.79113 0.80896 0.81489 0.82711 0.82911 0.83490 0.84105 0.85025 0.85330 0.86298 0.87192 0.88900 0.89352 0.89915 0.90674 0.91285 0.92649 0.93435 0.94551 0.94949 0.96123 0.97435 0.98914 0.99323 1.00593 1.01712 1.02162 1.02589 1.04264 1.04855 1.06239 1.06873 1.07259 1.08695 1.09974 1.10674 1.11371 1.12097 1.12526 1.15533 1.16071 1.16776 1.18201 1.18738 1.20093 1.21220 1.21680 1.24988 1.26146 1.26297 1.27772 1.29236 1.30327 1.31702 1.32987 1.33319 1.34317 1.38776 1.39675 1.41521 1.41839 1.43819 1.45210 1.45793 1.46540 1.48544 1.50952 1.51217 1.51818 1.52718 1.53018 1.53514 1.54314 1.55355 1.55699 1.56173 1.56333 1.56926 1.58271 1.58443 1.59510 1.59760 1.61832 1.62610 1.62956 1.64100 1.65095 1.65968 1.66816 1.67057 1.67640 1.68953 1.69702 1.70078 1.71059 1.72330 1.73084 1.73382 1.74461 1.74977 1.76538 1.76826 1.78030 1.78489 1.79708 1.80049 1.81364 1.82341 1.83547 1.83955 1.84719 1.85898 1.86321 1.88873 1.90593 1.91490 1.92439 1.93380 1.94532 1.95118 1.95611 1.96259 1.98215 1.98744 1.99880 2.00453 2.01688 2.03277 2.04974 2.06848 2.07594 2.08480 2.09156 2.10179 2.13287 2.14193 2.16381 2.17491 2.18318 2.19859 2.22139 2.24023 2.26783 2.29315 2.32315 2.35980 2.36664 2.38678 2.40951 2.41682 2.43233 2.43898 2.45215 2.45652 2.47925 2.48448 2.49147 2.50617 2.51960 2.52317 2.55220 2.56361 2.57188 2.59095 2.60402 2.61803 2.63041 2.63607 2.64881 2.65493 2.67204 2.67986 2.69755 2.72118 2.72461 2.72783 2.75064 2.76369 2.77034 2.78425 2.79314 2.79810 2.81866 2.83748 2.84363 2.84557 2.85268 2.85990 2.86715 2.88433 2.89113 2.90510 2.92379 2.94119 2.94721 2.95994 2.97616 2.99340 2.99787 3.00626 3.02975 3.05650 3.07462 3.08811 3.09615 3.12397 3.15084 3.16835 3.18542 3.20570 3.21074 3.27499 3.28410 3.35832 3.37375 3.38505 3.39369 3.42317 3.52150 3.55518 3.59814 3.62807 3.66530 3.70341 3.77633 3.79942 3.80085 3.80311 3.81200 3.81434 3.84283 3.96879 3.99123 4.00644 4.02564 4.03598 4.09847 4.12781 4.15191 4.17697 4.22980 4.31126 4.84470 5.05500 5.07411 5.08511 5.09860 5.10633 5.12506 5.24562 5.37347 5.44384 5.50324 5.61517 5.87760 7.15750 7.96829 8.04061 13.91301 13.98291 14.03388 17.35037 17.36567 17.40517 17.47271 17.51150 17.52858 23.63152 23.82307 23.83213 23.85849 23.90504 23.92627 23.96252 23.96520 23.97291 24.07003 24.09568 24.18846 49.88552 49.89697 49.91148 50.00683 163.28655 189.16392 189.24953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C 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 H H 0.150299 -0.093648 -0.389039 0.046914 0.012892 -0.070934 -0.201743 0.660397 0.587917 -0.702465 -0.115369 -0.900278 -0.097236 -0.302131 -0.184313 -0.190579 -0.361063 -0.365662 -0.320048 0.265860 0.142671 0.157973 0.126133 0.129588 0.128442 0.177750 0.159265 0.145756 0.146141 0.169033 0.189160 0.189331 0.173591 0.176517 0.189182 0.169697 -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 17 18 19 S S P O O O O C C C C C C C C C C C C 0.150299 -0.093648 -0.389039 0.046914 0.012892 -0.070934 -0.201743 0.926257 0.587917 -0.702465 0.027301 -0.742304 0.028897 -0.172543 -0.055872 0.146436 0.099867 0.186420 0.215347 -0.00000 -7.90705770e-01 -3.64400914e-01 9.20441287e-01 2.24135251e+02 -1.78546353e+00 2.54375616e+02 -5.99126095e-01 -1.25302414e+00 1.81678663e+02 -4.2168 -3.8656 -0.0010 0.0012 0.0018 5.5833 17.7497 24.7940 36.1853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6318 24.6423 36.1771 51.3376 59.6337 63.2897 82.3565 94.2530 107.1742 113.7340 122.5125 131.3115 152.6671 161.1045 172.2439 195.2318 206.7000 218.0059 256.6368 276.6794 290.4567 333.7295 359.6321 367.4051 386.6886 410.5723 413.3073 447.4027 470.1163 511.7063 599.1035 632.0525 634.1318 656.7012 706.9318 731.8345 767.1694 780.4479 802.9758 814.6169 827.7236 852.8587 856.2204 886.4246 932.2901 959.7837 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oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF251 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phenthoate CONF251 gas Redundant internal coordinates found in file. 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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 563 A 544 A 544 862 563 84 84 2006.9454385387 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439638250 0.000000 3.344316 0.000000 2.125546 1.936311 0.000000 3.399160 6.216403 4.673311 0.000000 3.004960 3.054892 1.609909 5.293677 0.000000 2.991141 3.060549 1.617407 4.217788 2.385961 0.000000 3.303689 6.637054 5.194748 2.259882 5.581601 5.402856 0.000000 1.888645 4.820781 3.066594 2.353999 3.257078 3.206149 2.428260 0.000000 2.837627 5.482435 3.730525 3.591630 3.261779 4.102934 3.003949 1.505509 0.000000 2.698094 5.896532 4.319627 1.345323 4.754965 4.302040 1.205701 1.523797 2.554375 0.000000 3.857316 5.893773 4.067921 4.406433 3.126806 4.183908 4.240572 2.497810 1.397175 3.646725 0.000000 3.378494 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3.934357 5.130130 4.618490 5.376233 6.296584 6.682775 7.439725 7.610891 5.236666 5.391149 5.143634 0.000000 2.421466 4.747536 2.880904 2.351638 3.064870 2.490356 3.249989 1.087846 2.144590 2.129066 2.566938 3.431189 3.959515 4.563427 4.777657 3.807054 4.590426 4.085280 3.209401 0.000000 4.050585 5.744048 3.860375 4.318672 2.949598 3.595022 4.698368 2.682734 2.150385 3.870372 1.083983 3.395511 2.150007 3.866009 3.394865 5.692213 6.709188 3.621211 4.765083 2.287909 0.000000 3.210709 6.164245 4.839801 4.312233 4.700164 5.631755 2.555768 2.749908 2.149462 2.968515 3.392658 1.082150 3.871505 2.151741 3.400398 5.177141 5.598729 4.501392 6.469000 3.797389 4.287312 0.000000 5.869590 7.379703 5.712946 6.443831 4.357578 5.821052 6.186616 4.646128 3.402263 5.722524 2.148899 3.873561 1.084220 3.397337 2.153501 7.706578 8.772826 4.243556 7.121308 4.620819 2.471816 4.955698 0.000000 5.316501 7.698267 6.406173 6.445137 5.680084 7.253885 4.771189 4.684176 3.398968 5.158794 3.866372 2.145725 3.395428 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6.960498 5.211915 6.240559 5.541252 5.843313 6.167136 1.791646 0.000000 4.472606 4.497154 3.532533 4.416815 4.381497 2.028199 6.237780 4.458724 5.598344 5.066859 5.653095 6.869621 6.945591 7.963663 8.001193 5.417021 5.749206 5.807352 1.088091 3.554302 4.881729 7.136059 7.263017 8.935541 8.994110 6.360078 5.261893 6.630329 5.030998 6.177908 6.197929 6.206923 6.320122 1.786813 1.788392 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0421,.7246,-1.0898;2.646,2.7135,-1.0365;1.636,1.4322,.0063;-2.8839,.5173,.7637;2.3917,.1264,.5681;1.0455,1.8929,1.4398;-2.8701,-.9758,-.9326;-.7985,-.4218,.2065;-.2074,-1.8063,.1828;-2.295,-.3566,-.0726;.5003,-2.253,1.3015;-.3161,-2.6393,-.9365;1.0881,-3.5167,1.3082;.2719,-3.9004,-.9288;.9763,-4.3431,.1923;-4.2975,.7855,.5429;-4.4882,1.791,-.5794;3.101,-.7574,-.3276;.2834,3.1129,1.5534;-.6134,.0558,1.1662;.6099,-1.6019,2.1612;-.863,-2.2959,-1.8049;1.6367,-3.8503,2.1819;.1815,-4.5395,-1.7999;1.4355,-5.3253,.1935;-4.8037,-.157,.3288;-4.6433,1.1739,1.5007;-5.5509,2.0244,-.6879;-3.9515,2.7176,-.3638;-4.1275,1.3846,-1.5255;3.8818,-.21,-.8595;2.4059,-1.2175,-1.0333;3.5372,-1.5255,.3063;-.6509,3.0284,.9922;.8653,3.9622,1.1897;.071,3.2288,2.6143; 0.3020013 0.2793620 0.1715944 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= 544 RedAO= T EigKep= 1.15D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.54850850520 -1906.54850850520 0.000000000000 -1906.54850851 2 1.901800766866e+03 -8.514736261106e+03 2.699485511022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C 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 H H 0.150299 -0.093648 -0.389039 0.046914 0.012892 -0.070934 -0.201743 0.660397 0.587917 -0.702465 -0.115369 -0.900278 -0.097236 -0.302131 -0.184313 -0.190579 -0.361063 -0.365662 -0.320048 0.265860 0.142671 0.157973 0.126133 0.129588 0.128442 0.177750 0.159265 0.145756 0.146141 0.169033 0.189160 0.189331 0.173591 0.176517 0.189182 0.169697 -0.00000 -2.0098 -0.9262 2.3395 3.2203 -130.1937 -130.2148 -136.6747 -19.2619 -2.8623 6.2010 2.1674 2.1463 -4.3137 -19.2619 -2.8623 6.2010 -70.7412 -4.9513 17.7481 -2.8765 3.8093 16.7059 -5.6871 -0.6780 20.0460 2.0857 -3741.4694 -3811.5262 -850.7198 -203.8111 -57.1977 -147.8115 132.0367 18.9388 45.9880 -1389.0205 -845.3661 -770.7184 -9.7607 35.8545 -26.0935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Phenthoate CONF251 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.5485085 RMSD=3.131e-10 Dipole=-0.599172,-0.4551175,-1.0193512 Quadrupole=-8.7452632,11.446005,-2.7007418,-9.1528491,-4.7507713,4.9843802 PG=C01 [X(C12H17O4P1S2)] 0 0.574591571 -0.4759456661 1.107142768 0 3.4948842604 1.12261834 1.4248439941 0 1.9798045508 0.8667099787 0.246563688 0 -0.6695036302 -2.7386199658 -1.1034724005 0 1.1410472941 2.1575552989 -0.2246179168 0 2.2455652987 0.3062866705 -1.24719023 0 -2.1280745353 -2.2970183337 0.5652473098 0 -0.697113001 -0.5305089643 -0.2881238469 0 -1.7124700885 0.5776554475 -0.2010630921 0 -1.2734830645 -1.9387100754 -0.2061167451 0 -1.7552122478 1.5303131869 -1.2221971833 0 -2.5851801601 0.6993048968 0.8861288814 0 -2.6602466921 2.5886145442 -1.1645814877 0 -3.4878118564 1.7568817234 0.9428740522 0 -3.5280849422 2.7050959994 -0.081000394 0 -1.0234897247 -4.150108274 -1.0665690032 0 -0.2598481861 -4.8704205289 0.0311561945 0 0.5740813395 3.0633511081 0.747244605 0 3.0465870475 -0.8771604641 -1.4473066795 0 -0.1258756617 -0.4531933506 -1.2106851556 0 -1.0638841499 1.4556999255 -2.0537723671 0 -2.5540634114 -0.0364912274 1.6790248654 0 -2.6814582374 3.3225084049 -1.9623806536 0 -4.1610278718 1.8424678171 1.7883579285 0 -4.2307988568 3.5293017182 -0.0319231975 0 -2.1024465475 -4.2373622182 -0.9296620766 0 -0.7526575258 -4.5142669657 -2.0574069359 0 -0.4933842711 -5.9383102011 0.0022209982 0 0.8173639528 -4.7489816982 -0.1034448605 0 -0.5401828356 -4.4839906249 1.0121488528 0 1.3600501598 3.4776484126 1.3818272432 0 -0.1757424098 2.5480853027 1.3515005974 0 0.0965748837 3.8499322651 0.1680978266 0 2.5484054162 -1.7483109062 -1.0136796351 0 4.0353807026 -0.7489255021 -1.0023195121 0 3.1314225924 -0.9954301545 -2.5256190022 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5746,-.4759,1.1071;3.4949,1.1226,1.4248;1.9798,.8667,.2466;-.6695,-2.7386,-1.1035;1.141,2.1576,-.2246;2.2456,.3063,-1.2472;-2.1281,-2.297,.5652;-.6971,-.5305,-.2881;-1.7125,.5777,-.2011;-1.2735,-1.9387,-.2061;-1.7552,1.5303,-1.2222;-2.5852,.6993,.8861;-2.6602,2.5886,-1.1646;-3.4878,1.7569,.9429;-3.5281,2.7051,-.081;-1.0235,-4.1501,-1.0666;-.2598,-4.8704,.0312;.5741,3.0634,.7472;3.0466,-.8772,-1.4473;-.1259,-.4532,-1.2107;-1.0639,1.4557,-2.0538;-2.5541,-.0365,1.679;-2.6815,3.3225,-1.9624;-4.161,1.8425,1.7884;-4.2308,3.5293,-.0319;-2.1024,-4.2374,-.9297;-.7527,-4.5143,-2.0574;-.4934,-5.9383,.0022;.8174,-4.749,-.1034;-.5402,-4.484,1.0121;1.36,3.4776,1.3818;-.1757,2.5481,1.3515;.0966,3.8499,.1681;2.5484,-1.7483,-1.0137;4.0354,-.7489,-1.0023;3.1314,-.9954,-2.5256; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF251 #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 Phenthoate CONF251 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 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 1 1 13.6000000 13.6000000 12.9400000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 2006.9454385387 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439638250 0.000000 3.344316 0.000000 2.125546 1.936311 0.000000 3.399160 6.216403 4.673311 0.000000 3.004960 3.054892 1.609909 5.293677 0.000000 2.991141 3.060549 1.617407 4.217788 2.385961 0.000000 3.303689 6.637054 5.194748 2.259882 5.581601 5.402856 0.000000 1.888645 4.820781 3.066594 2.353999 3.257078 3.206149 2.428260 0.000000 2.837627 5.482435 3.730525 3.591630 3.261779 4.102934 3.003949 1.505509 0.000000 2.698094 5.896532 4.319627 1.345323 4.754965 4.302040 1.205701 1.523797 2.554375 0.000000 3.857316 5.893773 4.067921 4.406433 3.126806 4.183908 4.240572 2.497810 1.397175 3.646725 0.000000 3.378494 6.118545 4.612608 4.409950 4.152713 5.295433 3.047928 2.540887 1.399431 3.142081 2.413392 0.000000 5.001644 6.836659 5.146490 5.687374 3.939439 5.411362 5.210079 3.788272 2.422933 4.830987 1.393703 2.789362 0.000000 4.638494 7.027989 5.583196 5.686821 4.790607 6.306522 4.292504 3.812547 2.418885 4.458793 2.782224 1.391558 2.412056 0.000000 5.325661 7.354855 5.815824 6.233055 4.703320 6.359978 5.234388 4.304235 2.799442 5.163702 2.413612 2.418182 1.393147 1.396084 0.000000 4.558328 7.377295 5.992709 1.455667 6.721661 5.529810 2.704972 3.716719 4.855465 2.386034 5.729470 5.456071 6.935342 6.708448 7.364657 0.000000 4.600592 7.208113 6.162557 2.449443 7.170800 5.891482 3.224581 4.373554 5.643188 3.111058 6.691517 6.095899 7.926469 7.427793 8.251206 1.518881 0.000000 3.557548 3.571649 2.655555 6.215668 1.444449 3.791178 6.005691 3.950159 3.508032 5.416919 3.413871 3.948283 3.786995 4.271312 4.200251 7.607638 8.009554 0.000000 3.577282 3.528362 2.654865 4.170442 3.786232 1.442993 5.730924 3.934357 5.130130 4.618490 5.376233 6.296584 6.682775 7.439725 7.610891 5.236666 5.391149 5.143634 0.000000 2.421466 4.747536 2.880904 2.351638 3.064870 2.490356 3.249989 1.087846 2.144590 2.129066 2.566938 3.431189 3.959515 4.563427 4.777657 3.807054 4.590426 4.085280 3.209401 0.000000 4.050585 5.744048 3.860375 4.318672 2.949598 3.595022 4.698368 2.682734 2.150385 3.870372 1.083983 3.395511 2.150007 3.866009 3.394865 5.692213 6.709188 3.621211 4.765083 2.287909 0.000000 3.210709 6.164245 4.839801 4.312233 4.700164 5.631755 2.555768 2.749908 2.149462 2.968515 3.392658 1.082150 3.871505 2.151741 3.400398 5.177141 5.598729 4.501392 6.469000 3.797389 4.287312 0.000000 5.869590 7.379703 5.712946 6.443831 4.357578 5.821052 6.186616 4.646128 3.402263 5.722524 2.148899 3.873561 1.084220 3.397337 2.153501 7.706578 8.772826 4.243556 7.121308 4.620819 2.471816 4.955698 0.000000 5.316501 7.698267 6.406173 6.445137 5.680084 7.253885 4.771189 4.684176 3.398968 5.158794 3.866372 2.145725 3.395428 1.084153 2.153891 7.342052 7.960517 4.999573 8.355574 5.526914 4.950137 2.474828 4.295077 0.000000 6.358558 8.221951 6.763028 7.288202 5.547572 7.335393 6.222867 5.388380 3.883659 6.218940 3.397240 3.399965 2.152775 2.154932 1.084219 8.386338 9.291273 4.889896 8.624417 5.839533 4.291509 4.295773 2.483925 2.482680 0.000000 5.046123 8.099580 6.640771 2.080808 7.205020 6.296886 2.449560 4.015880 4.885420 2.548431 5.785519 5.282122 6.852758 6.430909 7.137955 1.091102 2.172350 7.954636 6.170207 4.278521 5.895184 4.965533 7.652020 6.970633 8.102894 0.000000 5.299434 7.870334 6.459841 2.017381 7.173454 5.734416 3.699497 4.359332 5.504083 3.214347 6.183821 6.261300 7.408573 7.470613 7.983006 1.089826 2.175271 8.188199 5.294811 4.195487 5.978075 6.103807 8.071205 8.174043 8.994390 1.780566 0.000000 5.674403 8.233277 7.244630 3.389925 8.262316 6.932378 4.030908 5.419421 6.632142 4.080289 7.672793 7.015329 8.874974 8.310680 9.161048 2.149649 1.093510 9.095298 6.344113 5.629628 7.695711 6.472213 9.716485 8.785352 10.178659 2.520062 2.517377 0.000000 4.447842 6.631777 5.745413 2.693025 6.915179 5.376212 3.890357 4.485896 5.897682 3.504256 6.877449 6.499261 8.189023 7.871187 8.628250 2.162175 1.092360 7.862277 4.665447 4.535359 6.770594 6.062284 8.991460 8.474108 9.696342 3.077285 2.517544 1.773056 0.000000 4.161270 6.919982 5.963762 2.745705 6.961771 5.984293 2.739337 4.164775 5.335391 2.915537 6.529965 5.573549 7.697699 6.902304 7.861647 2.160123 1.090991 7.633749 5.650050 4.621685 6.704779 4.927544 8.624054 7.330559 8.883895 2.504421 3.077050 1.771211 1.776993 0.000000 4.040211 3.178920 2.913746 6.995555 2.090759 4.213479 6.795630 4.804787 4.511749 6.228483 4.503101 4.850748 4.841215 5.162895 5.160481 8.358144 8.610380 1.091826 5.460107 4.937673 4.665520 5.268566 5.248008 5.772468 5.767057 8.766599 8.953356 9.695298 8.377230 8.193610 0.000000 3.125296 3.938380 2.948608 5.849782 2.090598 4.200189 5.282502 3.526746 2.941867 4.874683 3.186613 3.072450 3.536251 3.429691 3.648960 7.171578 7.535557 1.092181 5.472571 3.946512 3.684832 3.527566 4.226127 4.070779 4.395467 7.413379 7.863225 8.598858 7.506685 7.049686 1.795457 0.000000 4.452362 4.534993 3.528785 6.753724 2.027138 4.379341 6.549183 4.475080 3.757222 5.960325 3.277601 4.199266 3.311649 4.222436 3.809312 8.171878 8.728708 1.087260 5.801509 4.524093 3.466370 4.940959 3.540421 4.978186 4.343843 8.452521 8.696775 9.807408 8.633342 8.400723 1.791118 1.780282 0.000000 3.164292 3.883871 2.958015 3.368043 4.225999 2.089883 4.966242 3.541590 4.921943 3.910913 5.414239 5.996148 6.779510 7.249165 7.591209 4.304633 4.327302 5.490984 1.093216 2.977905 4.939242 6.017987 7.346068 8.109353 8.647234 5.275686 4.431354 5.276422 3.581767 4.596444 5.870374 5.610176 6.224821 0.000000 4.062193 3.112224 2.897478 5.109310 4.174879 2.092098 6.545383 4.791062 5.953118 5.498505 6.226897 7.035299 7.483110 8.164636 8.365710 6.096256 6.041836 5.438292 1.091866 4.176952 5.654063 7.149681 7.912915 9.037937 9.358131 7.060269 6.181935 6.960498 5.211915 6.240559 5.541252 5.843313 6.167136 1.791646 0.000000 4.472606 4.497154 3.532533 4.416815 4.381497 2.028199 6.237780 4.458724 5.598344 5.066859 5.653095 6.869621 6.945591 7.963663 8.001193 5.417021 5.749206 5.807352 1.088091 3.554302 4.881729 7.136059 7.263017 8.935541 8.994110 6.360078 5.261893 6.630329 5.030998 6.177908 6.197929 6.206923 6.320122 1.786813 1.788392 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0421,.7246,-1.0898;2.646,2.7135,-1.0365;1.636,1.4322,.0063;-2.8839,.5173,.7637;2.3917,.1264,.5681;1.0455,1.8929,1.4398;-2.8701,-.9758,-.9326;-.7985,-.4218,.2065;-.2074,-1.8063,.1828;-2.295,-.3566,-.0726;.5003,-2.253,1.3015;-.3161,-2.6393,-.9365;1.0881,-3.5167,1.3082;.2719,-3.9004,-.9288;.9763,-4.3431,.1923;-4.2975,.7855,.5429;-4.4882,1.791,-.5794;3.101,-.7574,-.3276;.2834,3.1129,1.5534;-.6134,.0558,1.1662;.6099,-1.6019,2.1612;-.863,-2.2959,-1.8049;1.6367,-3.8503,2.1819;.1815,-4.5395,-1.7999;1.4355,-5.3253,.1935;-4.8037,-.157,.3288;-4.6433,1.1739,1.5007;-5.5509,2.0244,-.6879;-3.9515,2.7176,-.3638;-4.1275,1.3846,-1.5255;3.8818,-.21,-.8595;2.4059,-1.2175,-1.0333;3.5372,-1.5255,.3063;-.6509,3.0284,.9922;.8653,3.9622,1.1897;.071,3.2288,2.6143; 0.3020013 0.2793620 0.1715944 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= 544 RedAO= T EigKep= 1.15D-06 NBF= 544 NBsUse= 544 1.00D-06 EigRej= -1.00D+00 NBFU= 544 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.54850850520 -1906.54850850500 0.000000000196 -1906.54850851 2 1.901800766866e+03 -8.514736261106e+03 2.699485511022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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 4.5465 272.70 0.0083 0.000 80 85 0.14004 83 85 -0.30424 84 85 0.61197 -1906.38142655 2 Singlet-A 4.7927 258.69 0.1048 0.000 83 85 0.60208 84 85 0.31085 3 Singlet-A 4.9973 248.10 0.0148 0.000 81 85 0.50795 82 85 0.31275 82 87 -0.21616 83 85 0.11246 84 87 0.20951 4 Singlet-A 5.0604 245.01 0.0165 0.000 80 85 -0.13389 81 85 -0.25577 82 85 0.37909 83 86 0.26108 84 86 -0.36565 84 87 -0.11504 84 88 0.12694 5 Singlet-A 5.0989 243.16 0.0179 0.000 81 85 -0.20655 82 85 0.43908 84 86 0.46478 6 Singlet-A 5.2392 236.65 0.0174 0.000 79 85 0.17065 80 85 0.20667 83 86 0.54251 83 87 0.12113 83 88 -0.13253 84 86 0.21485 7 Singlet-A 5.3182 233.13 0.0122 0.000 79 85 0.32212 79 86 -0.10704 80 85 0.42824 81 86 -0.10125 82 85 0.11253 82 86 -0.13889 83 86 -0.19812 83 88 0.14629 84 86 -0.12550 84 87 -0.14765 8 Singlet-A 5.5043 225.25 0.0040 0.000 79 85 -0.31116 80 85 0.42500 81 85 -0.13206 81 86 0.15055 81 87 0.10320 84 86 -0.11160 84 87 0.31644 9 Singlet-A 5.6010 221.36 0.0710 0.000 79 85 0.34831 80 85 -0.12310 80 86 -0.11654 81 85 -0.21446 81 88 0.10286 82 86 0.24025 84 87 0.41040 10 Singlet-A 5.6386 219.89 0.0006 0.000 82 86 -0.19705 83 86 -0.10260 83 87 0.58300 83 93 -0.10310 84 88 0.19438 PT19831.900S 2024-05-16T21:16:44.000 -88.87100 -88.81637 -77.19655 -19.18436 -19.17123 -19.16818 -19.12877 -10.32241 -10.24264 -10.24035 -10.23965 -10.23465 -10.19945 -10.18665 -10.18616 -10.18527 -10.18466 -10.18311 -10.17742 -7.95734 -7.90414 -6.67903 -5.92111 -5.91739 -5.91116 -5.86847 -5.86090 -5.86059 -4.84104 -4.84088 -4.83901 -1.12601 -1.09326 -1.05161 -1.04101 -0.87852 -0.83228 -0.78944 -0.78006 -0.75960 -0.74589 -0.72263 -0.70500 -0.69754 -0.66064 -0.62222 -0.60649 -0.57961 -0.56842 -0.53812 -0.52805 -0.52069 -0.51153 -0.49694 -0.48837 -0.48508 -0.47503 -0.47262 -0.46435 -0.45516 -0.45209 -0.44795 -0.43463 -0.42847 -0.42374 -0.41145 -0.39657 -0.39104 -0.38486 -0.37219 -0.37156 -0.36417 -0.35870 -0.35841 -0.34527 -0.32847 -0.32544 -0.31335 -0.30008 -0.28323 -0.26681 -0.26291 -0.25210 -0.24836 -0.05273 -0.02651 -0.02392 -0.01336 -0.00375 0.00067 0.01030 0.01135 0.01283 0.01834 0.02180 0.02431 0.02976 0.03380 0.03954 0.04184 0.04617 0.04985 0.05438 0.05928 0.06114 0.06679 0.06707 0.07099 0.07595 0.07759 0.08045 0.08190 0.08328 0.08768 0.09243 0.09495 0.09887 0.10397 0.10631 0.11032 0.11290 0.11372 0.12232 0.12748 0.12877 0.13238 0.13416 0.13752 0.14143 0.14491 0.15064 0.15333 0.15593 0.15996 0.16144 0.16400 0.16808 0.17230 0.17407 0.17656 0.18085 0.18471 0.18620 0.19060 0.19376 0.19634 0.19846 0.20276 0.20513 0.20811 0.21237 0.21525 0.21833 0.21951 0.22720 0.22927 0.23189 0.23455 0.23688 0.23903 0.24321 0.25034 0.25111 0.25322 0.25718 0.26227 0.26257 0.26661 0.27050 0.28131 0.28295 0.28381 0.29084 0.29614 0.30141 0.30226 0.30607 0.31290 0.31726 0.32353 0.32533 0.33240 0.33615 0.34059 0.34684 0.34939 0.35376 0.35566 0.35908 0.36154 0.36675 0.37211 0.37450 0.37690 0.38405 0.38812 0.39477 0.40068 0.40633 0.41316 0.42132 0.42521 0.42602 0.43598 0.44488 0.46080 0.46791 0.47597 0.48633 0.49321 0.49931 0.50899 0.51177 0.51908 0.52206 0.53689 0.54150 0.54740 0.54928 0.55377 0.56156 0.56642 0.57360 0.58057 0.58447 0.58624 0.59675 0.61032 0.61546 0.62335 0.62670 0.63153 0.63481 0.64401 0.66083 0.66456 0.66705 0.67271 0.67635 0.68128 0.68314 0.68534 0.69109 0.69707 0.70420 0.70894 0.71463 0.71488 0.71833 0.72634 0.73808 0.74263 0.74906 0.75673 0.76076 0.76285 0.77277 0.78470 0.79113 0.80896 0.81489 0.82711 0.82911 0.83490 0.84105 0.85025 0.85330 0.86298 0.87192 0.88900 0.89352 0.89915 0.90674 0.91285 0.92649 0.93435 0.94551 0.94949 0.96123 0.97435 0.98914 0.99323 1.00593 1.01712 1.02162 1.02589 1.04264 1.04855 1.06239 1.06873 1.07259 1.08695 1.09974 1.10674 1.11371 1.12097 1.12526 1.15533 1.16071 1.16776 1.18201 1.18738 1.20093 1.21220 1.21680 1.24988 1.26146 1.26297 1.27772 1.29236 1.30327 1.31702 1.32987 1.33319 1.34317 1.38776 1.39675 1.41521 1.41839 1.43819 1.45210 1.45793 1.46540 1.48544 1.50952 1.51217 1.51818 1.52718 1.53018 1.53514 1.54314 1.55355 1.55699 1.56173 1.56333 1.56926 1.58271 1.58443 1.59510 1.59760 1.61832 1.62610 1.62956 1.64100 1.65095 1.65968 1.66816 1.67057 1.67640 1.68953 1.69702 1.70078 1.71059 1.72330 1.73084 1.73382 1.74461 1.74977 1.76538 1.76826 1.78030 1.78489 1.79708 1.80049 1.81364 1.82341 1.83547 1.83955 1.84719 1.85898 1.86321 1.88873 1.90593 1.91490 1.92439 1.93380 1.94532 1.95118 1.95611 1.96259 1.98215 1.98744 1.99880 2.00453 2.01688 2.03277 2.04974 2.06848 2.07594 2.08480 2.09156 2.10179 2.13287 2.14193 2.16381 2.17491 2.18318 2.19859 2.22139 2.24023 2.26783 2.29315 2.32315 2.35980 2.36664 2.38678 2.40951 2.41682 2.43233 2.43898 2.45215 2.45652 2.47925 2.48448 2.49147 2.50617 2.51960 2.52317 2.55220 2.56361 2.57188 2.59095 2.60402 2.61803 2.63041 2.63607 2.64881 2.65493 2.67204 2.67986 2.69755 2.72118 2.72461 2.72783 2.75064 2.76369 2.77034 2.78425 2.79314 2.79810 2.81866 2.83748 2.84363 2.84557 2.85268 2.85990 2.86715 2.88433 2.89113 2.90510 2.92379 2.94119 2.94721 2.95994 2.97616 2.99340 2.99787 3.00626 3.02975 3.05650 3.07462 3.08811 3.09615 3.12397 3.15084 3.16835 3.18542 3.20570 3.21074 3.27499 3.28410 3.35832 3.37375 3.38505 3.39369 3.42317 3.52150 3.55518 3.59814 3.62807 3.66530 3.70341 3.77633 3.79942 3.80085 3.80311 3.81200 3.81434 3.84283 3.96879 3.99123 4.00644 4.02564 4.03598 4.09847 4.12781 4.15191 4.17697 4.22980 4.31126 4.84470 5.05500 5.07411 5.08511 5.09860 5.10633 5.12506 5.24562 5.37347 5.44384 5.50324 5.61517 5.87760 7.15750 7.96829 8.04061 13.91301 13.98291 14.03388 17.35037 17.36567 17.40517 17.47271 17.51150 17.52858 23.63152 23.82307 23.83213 23.85849 23.90504 23.92627 23.96252 23.96520 23.97291 24.07003 24.09568 24.18846 49.88552 49.89697 49.91148 50.00683 163.28655 189.16392 189.24953 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C 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 H H 0.150299 -0.093648 -0.389039 0.046914 0.012892 -0.070934 -0.201743 0.660397 0.587917 -0.702465 -0.115369 -0.900278 -0.097236 -0.302131 -0.184313 -0.190579 -0.361063 -0.365662 -0.320048 0.265860 0.142671 0.157973 0.126133 0.129588 0.128442 0.177750 0.159265 0.145756 0.146141 0.169033 0.189160 0.189331 0.173591 0.176517 0.189182 0.169697 -0.00000 -2.0098 -0.9262 2.3395 3.2203 -130.1937 -130.2148 -136.6747 -19.2619 -2.8623 6.2010 2.1674 2.1463 -4.3137 -19.2619 -2.8623 6.2010 -70.7412 -4.9513 17.7481 -2.8765 3.8093 16.7059 -5.6871 -0.6780 20.0460 2.0857 -3741.4694 -3811.5262 -850.7198 -203.8111 -57.1977 -147.8115 132.0367 18.9388 45.9880 -1389.0205 -845.3661 -770.7184 -9.7607 35.8545 -26.0935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum PhenthoateCONF251 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.5485085 RMSD=2.049e-10 PG=C01 [X(C12H17O4P1S2)] 0 0.574591571 -0.4759456661 1.107142768 0 3.4948842604 1.12261834 1.4248439941 0 1.9798045508 0.8667099787 0.246563688 0 -0.6695036302 -2.7386199658 -1.1034724005 0 1.1410472941 2.1575552989 -0.2246179168 0 2.2455652987 0.3062866705 -1.24719023 0 -2.1280745353 -2.2970183337 0.5652473098 0 -0.697113001 -0.5305089643 -0.2881238469 0 -1.7124700885 0.5776554475 -0.2010630921 0 -1.2734830645 -1.9387100754 -0.2061167451 0 -1.7552122478 1.5303131869 -1.2221971833 0 -2.5851801601 0.6993048968 0.8861288814 0 -2.6602466921 2.5886145442 -1.1645814877 0 -3.4878118564 1.7568817234 0.9428740522 0 -3.5280849422 2.7050959994 -0.081000394 0 -1.0234897247 -4.150108274 -1.0665690032 0 -0.2598481861 -4.8704205289 0.0311561945 0 0.5740813395 3.0633511081 0.747244605 0 3.0465870475 -0.8771604641 -1.4473066795 0 -0.1258756617 -0.4531933506 -1.2106851556 0 -1.0638841499 1.4556999255 -2.0537723671 0 -2.5540634114 -0.0364912274 1.6790248654 0 -2.6814582374 3.3225084049 -1.9623806536 0 -4.1610278718 1.8424678171 1.7883579285 0 -4.2307988568 3.5293017182 -0.0319231975 0 -2.1024465475 -4.2373622182 -0.9296620766 0 -0.7526575258 -4.5142669657 -2.0574069359 0 -0.4933842711 -5.9383102011 0.0022209982 0 0.8173639528 -4.7489816982 -0.1034448605 0 -0.5401828356 -4.4839906249 1.0121488528 0 1.3600501598 3.4776484126 1.3818272432 0 -0.1757424098 2.5480853027 1.3515005974 0 0.0965748837 3.8499322651 0.1680978266 0 2.5484054162 -1.7483109062 -1.0136796351 0 4.0353807026 -0.7489255021 -1.0023195121 0 3.1314225924 -0.9954301545 -2.5256190022 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5746,-.4759,1.1071;3.4949,1.1226,1.4248;1.9798,.8667,.2466;-.6695,-2.7386,-1.1035;1.141,2.1576,-.2246;2.2456,.3063,-1.2472;-2.1281,-2.297,.5652;-.6971,-.5305,-.2881;-1.7125,.5777,-.2011;-1.2735,-1.9387,-.2061;-1.7552,1.5303,-1.2222;-2.5852,.6993,.8861;-2.6602,2.5886,-1.1646;-3.4878,1.7569,.9429;-3.5281,2.7051,-.081;-1.0235,-4.1501,-1.0666;-.2598,-4.8704,.0312;.5741,3.0634,.7472;3.0466,-.8772,-1.4473;-.1259,-.4532,-1.2107;-1.0639,1.4557,-2.0538;-2.5541,-.0365,1.679;-2.6815,3.3225,-1.9624;-4.161,1.8425,1.7884;-4.2308,3.5293,-.0319;-2.1024,-4.2374,-.9297;-.7527,-4.5143,-2.0574;-.4934,-5.9383,.0022;.8174,-4.749,-.1034;-.5402,-4.484,1.0121;1.36,3.4776,1.3818;-.1757,2.5481,1.3515;.0966,3.8499,.1681;2.5484,-1.7483,-1.0137;4.0354,-.7489,-1.0023;3.1314,-.9954,-2.5256; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/gas/CONF251 #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 Phenthoate CONF251 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 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 1 1 13.6000000 13.6000000 12.9400000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1032 A 918 A 918 1331 1032 84 84 2006.9454385387 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439638250 0.000000 3.344316 0.000000 2.125546 1.936311 0.000000 3.399160 6.216403 4.673311 0.000000 3.004960 3.054892 1.609909 5.293677 0.000000 2.991141 3.060549 1.617407 4.217788 2.385961 0.000000 3.303689 6.637054 5.194748 2.259882 5.581601 5.402856 0.000000 1.888645 4.820781 3.066594 2.353999 3.257078 3.206149 2.428260 0.000000 2.837627 5.482435 3.730525 3.591630 3.261779 4.102934 3.003949 1.505509 0.000000 2.698094 5.896532 4.319627 1.345323 4.754965 4.302040 1.205701 1.523797 2.554375 0.000000 3.857316 5.893773 4.067921 4.406433 3.126806 4.183908 4.240572 2.497810 1.397175 3.646725 0.000000 3.378494 6.118545 4.612608 4.409950 4.152713 5.295433 3.047928 2.540887 1.399431 3.142081 2.413392 0.000000 5.001644 6.836659 5.146490 5.687374 3.939439 5.411362 5.210079 3.788272 2.422933 4.830987 1.393703 2.789362 0.000000 4.638494 7.027989 5.583196 5.686821 4.790607 6.306522 4.292504 3.812547 2.418885 4.458793 2.782224 1.391558 2.412056 0.000000 5.325661 7.354855 5.815824 6.233055 4.703320 6.359978 5.234388 4.304235 2.799442 5.163702 2.413612 2.418182 1.393147 1.396084 0.000000 4.558328 7.377295 5.992709 1.455667 6.721661 5.529810 2.704972 3.716719 4.855465 2.386034 5.729470 5.456071 6.935342 6.708448 7.364657 0.000000 4.600592 7.208113 6.162557 2.449443 7.170800 5.891482 3.224581 4.373554 5.643188 3.111058 6.691517 6.095899 7.926469 7.427793 8.251206 1.518881 0.000000 3.557548 3.571649 2.655555 6.215668 1.444449 3.791178 6.005691 3.950159 3.508032 5.416919 3.413871 3.948283 3.786995 4.271312 4.200251 7.607638 8.009554 0.000000 3.577282 3.528362 2.654865 4.170442 3.786232 1.442993 5.730924 3.934357 5.130130 4.618490 5.376233 6.296584 6.682775 7.439725 7.610891 5.236666 5.391149 5.143634 0.000000 2.421466 4.747536 2.880904 2.351638 3.064870 2.490356 3.249989 1.087846 2.144590 2.129066 2.566938 3.431189 3.959515 4.563427 4.777657 3.807054 4.590426 4.085280 3.209401 0.000000 4.050585 5.744048 3.860375 4.318672 2.949598 3.595022 4.698368 2.682734 2.150385 3.870372 1.083983 3.395511 2.150007 3.866009 3.394865 5.692213 6.709188 3.621211 4.765083 2.287909 0.000000 3.210709 6.164245 4.839801 4.312233 4.700164 5.631755 2.555768 2.749908 2.149462 2.968515 3.392658 1.082150 3.871505 2.151741 3.400398 5.177141 5.598729 4.501392 6.469000 3.797389 4.287312 0.000000 5.869590 7.379703 5.712946 6.443831 4.357578 5.821052 6.186616 4.646128 3.402263 5.722524 2.148899 3.873561 1.084220 3.397337 2.153501 7.706578 8.772826 4.243556 7.121308 4.620819 2.471816 4.955698 0.000000 5.316501 7.698267 6.406173 6.445137 5.680084 7.253885 4.771189 4.684176 3.398968 5.158794 3.866372 2.145725 3.395428 1.084153 2.153891 7.342052 7.960517 4.999573 8.355574 5.526914 4.950137 2.474828 4.295077 0.000000 6.358558 8.221951 6.763028 7.288202 5.547572 7.335393 6.222867 5.388380 3.883659 6.218940 3.397240 3.399965 2.152775 2.154932 1.084219 8.386338 9.291273 4.889896 8.624417 5.839533 4.291509 4.295773 2.483925 2.482680 0.000000 5.046123 8.099580 6.640771 2.080808 7.205020 6.296886 2.449560 4.015880 4.885420 2.548431 5.785519 5.282122 6.852758 6.430909 7.137955 1.091102 2.172350 7.954636 6.170207 4.278521 5.895184 4.965533 7.652020 6.970633 8.102894 0.000000 5.299434 7.870334 6.459841 2.017381 7.173454 5.734416 3.699497 4.359332 5.504083 3.214347 6.183821 6.261300 7.408573 7.470613 7.983006 1.089826 2.175271 8.188199 5.294811 4.195487 5.978075 6.103807 8.071205 8.174043 8.994390 1.780566 0.000000 5.674403 8.233277 7.244630 3.389925 8.262316 6.932378 4.030908 5.419421 6.632142 4.080289 7.672793 7.015329 8.874974 8.310680 9.161048 2.149649 1.093510 9.095298 6.344113 5.629628 7.695711 6.472213 9.716485 8.785352 10.178659 2.520062 2.517377 0.000000 4.447842 6.631777 5.745413 2.693025 6.915179 5.376212 3.890357 4.485896 5.897682 3.504256 6.877449 6.499261 8.189023 7.871187 8.628250 2.162175 1.092360 7.862277 4.665447 4.535359 6.770594 6.062284 8.991460 8.474108 9.696342 3.077285 2.517544 1.773056 0.000000 4.161270 6.919982 5.963762 2.745705 6.961771 5.984293 2.739337 4.164775 5.335391 2.915537 6.529965 5.573549 7.697699 6.902304 7.861647 2.160123 1.090991 7.633749 5.650050 4.621685 6.704779 4.927544 8.624054 7.330559 8.883895 2.504421 3.077050 1.771211 1.776993 0.000000 4.040211 3.178920 2.913746 6.995555 2.090759 4.213479 6.795630 4.804787 4.511749 6.228483 4.503101 4.850748 4.841215 5.162895 5.160481 8.358144 8.610380 1.091826 5.460107 4.937673 4.665520 5.268566 5.248008 5.772468 5.767057 8.766599 8.953356 9.695298 8.377230 8.193610 0.000000 3.125296 3.938380 2.948608 5.849782 2.090598 4.200189 5.282502 3.526746 2.941867 4.874683 3.186613 3.072450 3.536251 3.429691 3.648960 7.171578 7.535557 1.092181 5.472571 3.946512 3.684832 3.527566 4.226127 4.070779 4.395467 7.413379 7.863225 8.598858 7.506685 7.049686 1.795457 0.000000 4.452362 4.534993 3.528785 6.753724 2.027138 4.379341 6.549183 4.475080 3.757222 5.960325 3.277601 4.199266 3.311649 4.222436 3.809312 8.171878 8.728708 1.087260 5.801509 4.524093 3.466370 4.940959 3.540421 4.978186 4.343843 8.452521 8.696775 9.807408 8.633342 8.400723 1.791118 1.780282 0.000000 3.164292 3.883871 2.958015 3.368043 4.225999 2.089883 4.966242 3.541590 4.921943 3.910913 5.414239 5.996148 6.779510 7.249165 7.591209 4.304633 4.327302 5.490984 1.093216 2.977905 4.939242 6.017987 7.346068 8.109353 8.647234 5.275686 4.431354 5.276422 3.581767 4.596444 5.870374 5.610176 6.224821 0.000000 4.062193 3.112224 2.897478 5.109310 4.174879 2.092098 6.545383 4.791062 5.953118 5.498505 6.226897 7.035299 7.483110 8.164636 8.365710 6.096256 6.041836 5.438292 1.091866 4.176952 5.654063 7.149681 7.912915 9.037937 9.358131 7.060269 6.181935 6.960498 5.211915 6.240559 5.541252 5.843313 6.167136 1.791646 0.000000 4.472606 4.497154 3.532533 4.416815 4.381497 2.028199 6.237780 4.458724 5.598344 5.066859 5.653095 6.869621 6.945591 7.963663 8.001193 5.417021 5.749206 5.807352 1.088091 3.554302 4.881729 7.136059 7.263017 8.935541 8.994110 6.360078 5.261893 6.630329 5.030998 6.177908 6.197929 6.206923 6.320122 1.786813 1.788392 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0421,.7246,-1.0898;2.646,2.7135,-1.0365;1.636,1.4322,.0063;-2.8839,.5173,.7637;2.3917,.1264,.5681;1.0455,1.8929,1.4398;-2.8701,-.9758,-.9326;-.7985,-.4218,.2065;-.2074,-1.8063,.1828;-2.295,-.3566,-.0726;.5003,-2.253,1.3015;-.3161,-2.6393,-.9365;1.0881,-3.5167,1.3082;.2719,-3.9004,-.9288;.9763,-4.3431,.1923;-4.2975,.7855,.5429;-4.4882,1.791,-.5794;3.101,-.7574,-.3276;.2834,3.1129,1.5534;-.6134,.0558,1.1662;.6099,-1.6019,2.1612;-.863,-2.2959,-1.8049;1.6367,-3.8503,2.1819;.1815,-4.5395,-1.7999;1.4355,-5.3253,.1935;-4.8037,-.157,.3288;-4.6433,1.1739,1.5007;-5.5509,2.0244,-.6879;-3.9515,2.7176,-.3638;-4.1275,1.3846,-1.5255;3.8818,-.21,-.8595;2.4059,-1.2175,-1.0333;3.5372,-1.5255,.3063;-.6509,3.0284,.9922;.8653,3.9622,1.1897;.071,3.2288,2.6143; 0.3020013 0.2793620 0.1715944 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= 918 RedAO= T EigKep= 1.07D-06 NBF= 918 NBsUse= 917 1.00D-06 EigRej= 6.58D-07 NBFU= 917 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= 1022 1022 1022 1022 1022 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.55314255791 -1906.64107324600 -0.087930688087 -1906.63560597737 0.005467268628 -1906.64381943300 -0.008213455628 -1906.64398651216 -0.000167079159 -1906.64401190184 -0.000025389683 -1906.64401417847 -0.000002276624 -1906.64401440973 -0.000000231267 -1906.64401444887 -0.000000039137 -1906.64401445174 -0.000000002873 -1906.64401445220 -0.000000000460 -1906.64401445220 0.000000000004 -1906.64401445206 0.000000000144 -1906.64401445 13 1.901433173829e+03 -8.515103350416e+03 2.700124687420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244568487 LenY= 4243502431 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. PT21169.100S 2024-05-16T21:31:31.000 -88.86865 -88.81299 -77.18332 -19.18361 -19.16986 -19.16683 -19.12650 -10.31864 -10.24028 -10.23694 -10.23676 -10.23131 -10.19807 -10.18535 -10.18465 -10.18397 -10.18323 -10.18158 -10.17541 -7.95402 -7.90018 -6.66195 -5.91743 -5.91394 -5.90876 -5.86352 -5.85753 -5.85734 -4.82438 -4.82424 -4.82217 -1.12163 -1.08603 -1.04589 -1.03677 -0.87645 -0.82881 -0.78542 -0.77461 -0.75813 -0.74255 -0.71666 -0.70171 -0.69311 -0.65809 -0.62079 -0.60478 -0.57565 -0.56654 -0.53610 -0.52393 -0.51879 -0.50852 -0.49471 -0.48614 -0.48331 -0.47323 -0.47077 -0.46303 -0.45241 -0.45005 -0.44604 -0.43321 -0.42691 -0.42197 -0.40917 -0.39430 -0.38952 -0.38293 -0.37079 -0.36994 -0.36279 -0.35746 -0.35736 -0.34369 -0.32775 -0.32453 -0.31157 -0.29863 -0.28187 -0.26660 -0.26217 -0.25092 -0.24749 -0.05225 -0.02491 -0.02357 -0.01306 -0.00409 -0.00025 0.00958 0.01051 0.01200 0.01759 0.02106 0.02316 0.02917 0.03286 0.03819 0.04069 0.04468 0.04846 0.05212 0.05766 0.05966 0.06559 0.06604 0.06869 0.07424 0.07663 0.07805 0.08071 0.08219 0.08624 0.08952 0.09303 0.09637 0.10036 0.10432 0.10809 0.11136 0.11176 0.11939 0.12551 0.12704 0.12991 0.13103 0.13357 0.13799 0.14081 0.14470 0.14764 0.15235 0.15520 0.15625 0.15988 0.16425 0.16762 0.16863 0.17235 0.17389 0.17713 0.18076 0.18434 0.18574 0.18906 0.19177 0.19570 0.19620 0.19879 0.20475 0.20848 0.21142 0.21320 0.21473 0.22083 0.22343 0.22653 0.23009 0.23147 0.23395 0.23729 0.24110 0.24247 0.24497 0.24784 0.24978 0.25191 0.25778 0.25970 0.26577 0.26895 0.27490 0.27695 0.28046 0.28724 0.29078 0.29201 0.29464 0.29708 0.30439 0.30675 0.31063 0.31366 0.31883 0.32221 0.32335 0.32642 0.32740 0.33111 0.33399 0.33962 0.34150 0.34567 0.34760 0.34851 0.35422 0.36054 0.36179 0.36411 0.36572 0.37043 0.37363 0.37728 0.38218 0.38409 0.39228 0.39363 0.40715 0.40968 0.41263 0.41566 0.42372 0.42534 0.43201 0.43531 0.43932 0.44218 0.44710 0.45456 0.45715 0.45959 0.46654 0.46823 0.47130 0.47551 0.47975 0.48508 0.49329 0.49721 0.50011 0.50312 0.50868 0.50952 0.51704 0.51999 0.52575 0.52935 0.53143 0.53823 0.54193 0.54597 0.54796 0.55323 0.56142 0.56497 0.56771 0.56917 0.57325 0.57423 0.57765 0.57962 0.58416 0.58799 0.59286 0.60017 0.60305 0.60590 0.61069 0.61456 0.61708 0.61985 0.62611 0.63465 0.64153 0.64210 0.64783 0.65029 0.65554 0.66147 0.66700 0.66952 0.67944 0.68429 0.68903 0.69173 0.69547 0.69612 0.70185 0.70973 0.71602 0.71949 0.72656 0.73338 0.74201 0.74841 0.75013 0.75395 0.75973 0.76140 0.76748 0.77156 0.77919 0.78086 0.79024 0.79735 0.80572 0.81524 0.81834 0.82427 0.82653 0.83090 0.83761 0.84458 0.84755 0.85987 0.86666 0.87386 0.87931 0.88167 0.88961 0.89703 0.90742 0.91053 0.91419 0.92482 0.93375 0.93706 0.94597 0.95003 0.95394 0.96267 0.96707 0.97617 0.97889 0.98582 0.99572 0.99666 1.00798 1.00979 1.02030 1.02197 1.02917 1.03395 1.04229 1.04604 1.05366 1.05788 1.05988 1.06293 1.06505 1.07290 1.07880 1.08314 1.08534 1.09045 1.09592 1.09723 1.10114 1.10520 1.10930 1.11580 1.12157 1.12787 1.13226 1.13350 1.14346 1.14746 1.15407 1.15927 1.15990 1.16352 1.16704 1.17613 1.17722 1.18066 1.19133 1.19560 1.19803 1.20139 1.20524 1.20570 1.20998 1.21928 1.22507 1.22784 1.23183 1.23438 1.24068 1.24572 1.25350 1.25497 1.26332 1.26715 1.27232 1.27636 1.28197 1.28498 1.28776 1.29791 1.30611 1.30874 1.31279 1.32046 1.32730 1.33076 1.33300 1.33624 1.34688 1.34951 1.35610 1.36290 1.36523 1.36751 1.37200 1.37818 1.38236 1.38796 1.39091 1.39608 1.40226 1.40948 1.41147 1.41367 1.42085 1.42409 1.43330 1.43750 1.44408 1.44903 1.45554 1.46725 1.47129 1.47581 1.48190 1.49270 1.50541 1.51290 1.52297 1.52473 1.53113 1.54101 1.54237 1.55641 1.56454 1.57409 1.58733 1.60112 1.60616 1.61572 1.62654 1.63922 1.64485 1.65450 1.66412 1.66842 1.68093 1.69177 1.69500 1.70235 1.71192 1.72544 1.72871 1.73143 1.74386 1.75114 1.75956 1.77222 1.78124 1.78788 1.79277 1.80236 1.82075 1.83031 1.84022 1.84776 1.86199 1.86627 1.86799 1.88144 1.89666 1.89874 1.90800 1.91486 1.91581 1.92698 1.93473 1.94357 1.95213 1.95860 1.96244 1.96923 1.97904 1.99060 1.99993 2.01098 2.01682 2.02805 2.03153 2.03562 2.05355 2.05611 2.06160 2.07779 2.08143 2.08580 2.10116 2.10852 2.11913 2.12013 2.13051 2.14245 2.14849 2.14975 2.16600 2.17193 2.18752 2.19303 2.19901 2.20373 2.21759 2.23594 2.24350 2.26186 2.26728 2.27337 2.29873 2.30146 2.31532 2.32103 2.33120 2.33557 2.34804 2.37989 2.38155 2.40137 2.42206 2.42964 2.43345 2.45355 2.45799 2.47641 2.48307 2.49250 2.51417 2.53649 2.54602 2.57260 2.57579 2.60394 2.62327 2.66681 2.68905 2.71408 2.72091 2.74044 2.74384 2.76140 2.78554 2.79912 2.80118 2.80296 2.82231 2.82757 2.82884 2.83705 2.85596 2.86478 2.87133 2.87885 2.88823 2.89041 2.89878 2.90643 2.91174 2.92046 2.92721 2.93872 2.94146 2.94985 2.96249 2.97190 2.97828 2.98414 2.99950 3.00698 3.01125 3.02590 3.03553 3.04250 3.04923 3.05534 3.07235 3.07479 3.08146 3.08755 3.10894 3.12645 3.13486 3.14388 3.16545 3.17514 3.18699 3.20375 3.21572 3.22583 3.23505 3.23881 3.25501 3.25914 3.26292 3.27698 3.28163 3.28559 3.29740 3.30827 3.31587 3.31977 3.32993 3.34272 3.35692 3.35876 3.37578 3.38509 3.39536 3.41066 3.42224 3.43138 3.44024 3.44953 3.45767 3.47345 3.48843 3.52311 3.53160 3.54335 3.55454 3.56687 3.56999 3.57926 3.58100 3.59563 3.60232 3.60717 3.61767 3.63266 3.64804 3.65715 3.66343 3.66878 3.67447 3.68093 3.69570 3.70451 3.71766 3.72838 3.73220 3.73538 3.75677 3.76892 3.77552 3.78628 3.79227 3.80050 3.80992 3.81896 3.82382 3.84245 3.86296 3.87808 3.88605 3.88974 3.90880 3.93794 3.95578 3.99665 4.00271 4.06870 4.08697 4.10943 4.14277 4.16559 4.16835 4.17471 4.18201 4.20279 4.20967 4.22121 4.22957 4.23694 4.24508 4.25693 4.27761 4.28251 4.29576 4.29884 4.30598 4.31202 4.31685 4.32403 4.33384 4.34519 4.34815 4.36447 4.36599 4.37995 4.39698 4.41786 4.43158 4.43910 4.45041 4.45161 4.45870 4.46307 4.47489 4.47906 4.48594 4.49099 4.50244 4.50300 4.52442 4.53475 4.55783 4.56865 4.57686 4.58724 4.59257 4.60186 4.60751 4.61662 4.64263 4.66861 4.67626 4.69064 4.70579 4.71182 4.72104 4.72700 4.73289 4.74345 4.79374 4.80825 4.81751 4.82985 4.85612 4.85959 4.86696 4.90284 4.95107 4.96834 5.01453 5.02762 5.04869 5.07333 5.08366 5.10693 5.12344 5.14363 5.17795 5.18572 5.20679 5.22995 5.24797 5.26598 5.28425 5.30100 5.31835 5.32485 5.34024 5.36706 5.40499 5.41510 5.43969 5.46833 5.49415 5.49603 5.51887 5.53142 5.55610 5.56618 5.57989 5.60880 5.61840 5.62807 5.64882 5.66515 5.68731 5.70495 5.75113 5.77324 5.78569 5.80859 5.81628 5.81901 5.83430 5.85394 5.86096 5.87107 5.91011 5.92790 5.95005 5.96028 5.98395 6.01320 6.04485 6.11668 6.23286 6.25791 6.35498 6.36347 6.39551 6.45303 6.46105 6.64190 6.90549 7.02887 7.09687 7.10968 7.16569 7.17606 7.19918 7.20557 7.21717 7.25121 7.26538 7.27397 7.28518 7.30638 7.32193 7.32809 7.35177 7.35495 7.38445 7.39297 7.40446 7.41234 7.44835 7.45632 7.47249 7.47820 7.53971 7.55855 7.60383 7.64012 7.64479 7.70087 7.70947 7.78062 7.83356 7.86554 7.88355 7.89531 7.90424 7.91975 7.93060 7.95141 7.96066 7.96804 7.97010 7.98216 7.99129 8.03109 8.05564 8.11091 8.15529 8.16460 8.18416 8.22319 8.24890 8.28499 8.28790 8.35937 8.37272 8.38234 8.44353 8.49612 8.56468 8.76219 9.38729 14.21697 14.27538 14.31653 14.39083 14.40676 14.41805 14.42749 14.42931 14.44158 14.45287 14.47186 14.48440 14.50537 14.56922 14.69285 14.70043 14.76059 14.78539 14.85997 14.92649 14.95804 15.08406 15.20756 17.46299 17.48973 17.57667 17.81490 17.84998 17.95733 24.00913 24.25093 24.26337 24.28499 24.44666 24.47376 24.94956 24.98966 25.09919 25.37057 25.40708 25.79606 50.12907 50.15403 50.22002 50.50814 164.08280 189.35024 189.53757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C 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 H H -0.810581 -0.593629 1.166458 -0.516627 -0.415901 -0.491091 -0.672843 0.482164 1.567523 0.458501 -0.589389 -0.440936 -0.296825 -0.345468 -0.468673 0.049046 -0.426556 -0.196425 -0.190834 0.163065 0.147653 0.153923 0.136050 0.133798 0.133044 0.178290 0.151311 0.150004 0.153839 0.181036 0.176131 0.193550 0.157889 0.190048 0.177827 0.154625 -0.00000 -1.9421 -0.9321 2.4372 3.2528 -130.0032 -130.1753 -135.4847 -18.7635 -2.5008 6.0273 1.8845 1.7124 -3.5969 -18.7635 -2.5008 6.0273 -66.9405 -3.6635 17.9644 -3.1452 4.6799 17.5567 -4.5600 0.6360 19.2238 2.3163 -3746.8143 -3816.0735 -846.6133 -194.2298 -53.2432 -138.7591 126.7238 19.7841 45.9047 -1385.4718 -840.4214 -770.6858 -8.9382 35.2919 -23.3787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 APULGAR 2024-05-16T00:00:00.000 0 Single Point Phenthoate CONF251 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.6440145 RMSD=3.418e-09 Dipole=-0.5878619,-0.4257435,-1.0540091 Quadrupole=-8.7680332,11.0147554,-2.2467223,-8.847209,-4.7446421,4.5937733 PG=C01 [X(C12H17O4P1S2)] 0 0.574591571 -0.4759456661 1.107142768 0 3.4948842604 1.12261834 1.4248439941 0 1.9798045508 0.8667099787 0.246563688 0 -0.6695036302 -2.7386199658 -1.1034724005 0 1.1410472941 2.1575552989 -0.2246179168 0 2.2455652987 0.3062866705 -1.24719023 0 -2.1280745353 -2.2970183337 0.5652473098 0 -0.697113001 -0.5305089643 -0.2881238469 0 -1.7124700885 0.5776554475 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0.0965748837 3.8499322651 0.1680978266 0 2.5484054162 -1.7483109062 -1.0136796351 0 4.0353807026 -0.7489255021 -1.0023195121 0 3.1314225924 -0.9954301545 -2.5256190022