Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Prothiofos CONF74 water EM64L-G16RevC.01 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 89 89 526 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C11H15Cl2O2PS2)] C1[X(C11H15Cl2O2PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.1262609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6567,-.016,2.5678;-4.7726,-.6156,-1.7612;1.8406,-1.1624,-.8282;3.0277,.7509,1.7386;1.8438,.6159,.2352;.3146,.9375,.6949;2.0029,1.6945,-.9315;2.1261,-2.391,.4991;.9488,-2.6012,1.4321;-.3157,-3.0846,.7441;-.8409,.575,.0654;3.2815,1.9955,-1.5333;-1.8817,.1124,.8656;-1.033,.6783,-1.3039;3.2605,3.4304,-1.9887;-3.0982,-.2493,.3128;-2.2411,.3082,-1.8713;-3.2621,-.154,-1.059;3.023,-2.0926,1.0408;2.3612,-3.3057,-.048;1.2685,-3.3416,2.1707;.7548,-1.6853,1.9942;-.6642,-2.3802,-.0123;-.1524,-4.0445,.2515;-1.1226,-3.2147,1.4651;4.0792,1.8297,-.8064;3.4348,1.3139,-2.3707;-.2521,1.0607,-1.9459;3.1322,4.1124,-1.1485;4.2096,3.6648,-2.47;2.4657,3.6113,-2.7123;-3.8981,-.606,.9465;-2.3763,.3899,-2.9405; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6070278/Gau-2658387.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6070278/" chk=/home/apulgar/almacen/pesticidas/G1_new/Prothiofos/gaussian/water/CONF74/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Prothiofos CONF74 water 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 35 35 32 32 31 16 16 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 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 13 18 5 8 5 6 7 11 12 9 19 20 10 21 22 23 24 25 13 14 15 26 27 16 17 28 29 30 31 18 32 18 33 1.7218 1.7285 2.0721 1.831 1.9183 1.6288 1.5968 1.3648 1.4448 1.5168 1.0894 1.0915 1.5186 1.0935 1.092 1.0907 1.0912 1.0899 1.392 1.3866 1.5056 1.092 1.0906 1.3843 1.3851 1.0808 1.0897 1.0897 1.09 1.3848 1.0811 1.3841 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 6 5 5 3 3 3 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 6 6 13 7 7 7 15 15 26 1 1 11 11 11 17 12 12 12 29 29 30 13 13 18 14 14 18 2 2 16 3 5 5 5 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 8 4 6 7 6 7 7 11 12 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 16 16 17 28 28 29 30 31 30 31 31 18 32 32 18 33 33 16 17 17 101.7464 117.6137 108.2307 101.8206 110.1454 117.6177 99.5784 127.751 122.2298 114.7009 107.7594 103.4467 111.7829 111.0611 107.5441 114.313 106.4057 109.7693 109.5041 110.6246 105.7962 112.0049 111.095 110.7768 107.6294 107.4154 107.7248 117.1419 123.5716 119.264 108.1948 109.7267 108.3043 110.8686 111.4319 108.2741 119.6937 119.3516 120.9545 120.3634 120.8525 118.7783 111.4007 109.0549 111.6598 107.9651 108.7998 107.8277 118.7911 120.1536 121.0536 119.4825 119.6147 120.9016 119.1725 119.6906 121.1364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 4 7 3 4 6 5 5 5 5 5 3 3 3 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 6 6 14 14 6 6 13 13 7 7 7 26 26 26 27 27 27 1 1 11 11 11 11 28 28 13 13 32 32 14 14 33 33 3 3 3 3 3 3 5 5 5 5 5 5 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 8 8 8 6 6 6 7 7 7 11 11 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 6 7 9 19 20 11 11 11 12 12 12 13 14 15 26 27 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 16 1 16 17 28 17 28 29 30 31 29 30 31 29 30 31 18 32 18 32 18 33 18 33 2 17 2 17 2 16 2 16 34.9014 -90.6555 164.99 71.6099 -53.5755 -167.2802 -28.8967 -158.7359 77.0238 -80.0657 50.0204 168.8675 137.5618 -44.181 -150.1187 -29.0403 88.9605 59.7748 -179.2321 -65.1928 -177.1752 -56.1821 57.8572 -57.0595 63.9336 177.9729 -60.0089 60.39 -179.9158 -179.2716 -58.8727 60.8216 64.505 -175.0962 -55.4019 -1.4956 178.6059 -179.8311 0.2704 -179.0795 0.0317 -0.8573 178.2539 62.4672 -178.4647 -59.4075 -57.9005 61.1676 -179.7752 -178.5746 -59.5065 59.5507 -179.3665 0.1646 0.5324 -179.9366 0.6307 -179.753 -178.4988 1.1176 179.4914 -0.7678 -0.0352 179.7055 179.9326 0.1932 0.3214 -179.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 544 A 526 A 844 544 2162.4670293522 33 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= 526 RedAO= T EigKep= 1.83D-06 NBF= 526 NBsUse= 524 1.00D-06 EigRej= 9.78D-07 NBFU= 524 Berny optimization. local minimum Step number 35 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00319 0.00497 0.00619 0.00681 0.01024 0.02040 0.02216 0.02262 0.02283 0.02286 0.02292 0.02299 0.02301 0.02461 0.02579 0.02928 0.03939 0.04787 0.05026 0.05253 0.05497 0.05575 0.05640 0.05704 0.05755 0.05811 0.05984 0.08893 0.11186 0.11884 0.12398 0.13423 0.13689 0.13937 0.14375 0.15721 0.15927 0.15954 0.15995 0.16003 0.16018 0.16050 0.16098 0.16351 0.16463 0.18453 0.19761 0.21874 0.22447 0.22927 0.23334 0.23743 0.24269 0.24369 0.25012 0.25263 0.25447 0.25862 0.29844 0.30843 0.31963 0.32167 0.32909 0.33803 0.34415 0.34453 0.34659 0.34698 0.34710 0.34753 0.34818 0.34828 0.34851 0.34927 0.35207 0.35644 0.35848 0.35878 0.35972 0.37168 0.40176 0.43833 0.44020 0.44300 0.46140 0.48177 0.48302 0.49585 0.51003 0.52849 0.63046 0.68621 -3.69318689e-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 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 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 3.30916 3.32995 3.98615 3.50957 3.67738 3.10464 3.04320 2.61665 2.77964 2.88282 2.06094 2.06555 2.88816 2.07172 2.06473 2.06483 2.06868 2.06547 2.64090 2.62979 2.85196 2.06222 2.06393 2.62723 2.62795 2.04390 2.06450 2.06601 2.06428 2.62597 2.04340 2.62705 2.04435 1.78537 2.06146 1.90271 1.76206 1.91432 2.05668 1.73390 2.23130 2.13297 2.00770 1.87301 1.78959 1.95266 1.94239 1.88827 1.99867 1.85407 1.91199 1.91288 1.92578 1.85370 1.94710 1.93434 1.93024 1.88567 1.87770 1.88652 2.05325 2.14124 2.08837 1.86853 1.88127 1.89714 1.95655 1.95072 1.90714 2.09944 2.07700 2.10673 2.09984 2.08748 2.09586 1.93379 1.90300 1.93482 1.89320 1.90369 1.89446 2.06887 2.09883 2.11544 2.07757 2.09694 2.10867 2.07412 2.08451 2.12454 0.73858 -1.46085 3.00743 1.27815 -0.90696 -2.89396 -0.49503 -2.77689 1.33930 -1.40953 0.86235 2.92575 2.38677 -0.78237 2.99013 -1.18499 0.88021 1.05464 -3.11470 -1.11939 -3.08549 -0.97165 1.02366 -0.97074 1.14310 3.13841 -1.07862 1.02343 3.11537 3.12343 -1.05771 1.03423 1.08810 -3.09303 -1.00110 0.00002 3.13614 -3.11489 0.02122 3.13977 -0.00105 -0.02990 3.11246 1.04275 3.12515 -1.07347 -1.01679 1.06560 -3.13302 3.11834 -1.08246 1.00211 3.13983 -0.01223 0.00365 3.13477 0.01356 -3.13157 -3.12880 0.00925 3.12644 -0.02045 -0.00458 3.13171 -3.13496 0.01196 0.01020 -3.12606 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 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-0.00000 -0.00004 -0.00007 -0.00004 -0.00002 -0.00003 0.00007 -0.00004 0.00005 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00000 -0.00001 0.00003 -0.00005 0.00002 0.00002 0.00008 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00005 0.00013 0.00009 -0.00023 -0.00024 -0.00024 -0.00026 -0.00021 -0.00022 0.00020 0.00024 0.00020 0.00035 0.00045 -0.00069 -0.00067 -0.00067 0.00010 0.00010 0.00010 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00011 -0.00006 -0.00004 -0.00004 0.00005 0.00005 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00011 -0.00012 -0.00012 -0.00012 0.00008 0.00006 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00002 -0.00001 -0.00003 3.30915 3.32990 3.98607 3.50953 3.67736 3.10462 3.04327 2.61661 2.77969 2.88283 2.06094 2.06555 2.88815 2.07171 2.06472 2.06483 2.06868 2.06547 2.64089 2.62979 2.85194 2.06222 2.06391 2.62721 2.62795 2.04390 2.06450 2.06600 2.06428 2.62597 2.04341 2.62704 2.04435 1.78531 2.06146 1.90270 1.76209 1.91427 2.05669 1.73393 2.23139 2.13297 2.00770 1.87303 1.78959 1.95266 1.94238 1.88826 1.99866 1.85407 1.91198 1.91288 1.92579 1.85370 1.94711 1.93433 1.93025 1.88567 1.87770 1.88652 2.05321 2.14128 2.08837 1.86851 1.88125 1.89717 1.95658 1.95070 1.90714 2.09941 2.07702 2.10674 2.09984 2.08748 2.09586 1.93381 1.90299 1.93481 1.89320 1.90368 1.89447 2.06888 2.09882 2.11544 2.07757 2.09694 2.10867 2.07412 2.08453 2.12453 0.73863 -1.46072 3.00753 1.27792 -0.90720 -2.89420 -0.49530 -2.77710 1.33908 -1.40932 0.86259 2.92596 2.38712 -0.78192 2.98944 -1.18567 0.87954 1.05475 -3.11459 -1.11929 -3.08537 -0.97153 1.02378 -0.97063 1.14322 3.13852 -1.07860 1.02345 3.11538 3.12344 -1.05769 1.03424 1.08810 -3.09303 -1.00110 0.00001 3.13617 -3.11500 0.02116 3.13973 -0.00110 -0.02985 3.11251 1.04262 3.12501 -1.07360 -1.01691 1.06548 -3.13313 3.11822 -1.08258 1.00200 3.13991 -0.01217 0.00368 3.13479 0.01355 -3.13158 -3.12881 0.00925 3.12643 -0.02044 -0.00457 3.13174 -3.13496 0.01194 0.01019 -3.12609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001693 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.749051e-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 1 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 13 18 5 8 5 6 7 11 12 9 19 20 10 21 22 23 24 25 13 14 15 26 27 16 17 28 29 30 31 18 32 18 33 1.7511 1.7621 2.1094 1.8572 1.946 1.6429 1.6104 1.3847 1.4709 1.5255 1.0906 1.093 1.5283 1.0963 1.0926 1.0927 1.0947 1.093 1.3975 1.3916 1.5092 1.0913 1.0922 1.3903 1.3907 1.0816 1.0925 1.0933 1.0924 1.3896 1.0813 1.3902 1.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 4 4 6 5 5 3 3 3 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 6 6 13 7 7 7 15 15 26 1 1 11 11 11 17 12 12 12 29 29 30 13 13 18 14 14 18 2 2 16 3 5 5 5 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 8 4 6 7 6 7 7 11 12 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 16 16 17 28 28 29 30 31 30 31 31 18 32 32 18 33 33 16 17 17 102.2942 118.1132 109.0174 100.9585 109.6824 117.839 99.3452 127.8443 122.2103 115.033 107.3156 102.5359 111.879 111.2905 108.1898 114.5155 106.2301 109.549 109.5999 110.3388 106.2089 111.5606 110.8296 110.5947 108.041 107.5845 108.0899 117.6424 122.6841 119.6549 107.0587 107.7886 108.6983 112.1022 111.768 109.2709 120.2888 119.0035 120.707 120.3122 119.6037 120.0841 110.7979 109.0337 110.857 108.4725 109.0734 108.5445 118.5377 120.2539 121.2056 119.0358 120.146 120.8179 118.8384 119.4339 121.727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 4 7 3 4 6 5 5 5 5 5 3 3 3 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 6 6 14 14 6 6 13 13 7 7 7 26 26 26 27 27 27 1 1 11 11 11 11 28 28 13 13 32 32 14 14 33 3 3 3 3 3 3 5 5 5 5 5 5 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 8 8 8 6 6 6 7 7 7 11 11 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 6 7 9 19 20 11 11 11 12 12 12 13 14 15 26 27 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 16 1 16 17 28 17 28 29 30 31 29 30 31 29 30 31 18 32 18 32 18 33 18 33 2 17 2 17 2 16 2 42.3174 -83.7007 172.3133 73.2328 -51.9651 -165.8119 -28.3634 -159.104 76.7362 -80.7598 49.4092 167.6332 136.7518 -44.8265 171.3218 -67.8952 50.4323 60.4266 -178.4591 -64.1364 -176.7857 -55.6714 58.6512 -55.6193 65.495 179.8176 -61.8001 58.6384 178.4974 178.9594 -60.6021 59.2569 62.3436 -177.2178 -57.3589 0.0013 179.6874 -178.4701 1.216 179.8958 -0.0603 -1.713 178.3309 59.7454 179.0578 -61.5052 -58.258 61.0543 -179.5087 178.6675 -62.0202 57.4168 179.899 -0.7007 0.209 179.6092 0.7772 -179.4258 -179.267 0.5301 179.1316 -1.1718 -0.2627 179.4339 -179.6199 0.6853 0.5845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0448116728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.1262609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6567,-.0161,2.5678;-4.7726,-.6156,-1.7612;1.8406,-1.1624,-.8282;3.0277,.7509,1.7386;1.8438,.6159,.2352;.3146,.9375,.6949;2.0029,1.6945,-.9315;2.1261,-2.391,.4991;.9488,-2.6012,1.4321;-.3157,-3.0846,.7441;-.8409,.575,.0654;3.2815,1.9955,-1.5333;-1.8817,.1124,.8656;-1.033,.6783,-1.3039;3.2605,3.4304,-1.9887;-3.0982,-.2493,.3128;-2.2411,.3082,-1.8713;-3.2621,-.1539,-1.059;3.023,-2.0926,1.0408;2.3612,-3.3057,-.048;1.2684,-3.3416,2.1707;.7548,-1.6853,1.9942;-.6642,-2.3802,-.0123;-.1524,-4.0445,.2515;-1.1226,-3.2147,1.4651;4.0792,1.8297,-.8064;3.4348,1.3139,-2.3707;-.2521,1.0607,-1.9459;3.1322,4.1124,-1.1485;4.2097,3.6649,-2.47;2.4657,3.6113,-2.7123;-3.8981,-.606,.9465;-2.3763,.3899,-2.9405; 0.000000 5.367280 0.000000 5.007769 6.701013 0.000000 4.818660 8.657960 3.414452 0.000000 4.253615 7.019844 2.072088 1.918349 0.000000 2.881505 5.858618 3.009707 2.912971 1.628820 0.000000 5.344480 7.206402 2.863376 3.011630 1.596810 2.463417 0.000000 4.922315 7.473471 1.830985 3.495768 3.031635 3.794594 4.330411 0.000000 3.842085 6.846501 2.823872 3.956271 3.547308 3.669966 5.015025 1.516790 0.000000 3.813140 5.677672 3.288793 5.184423 4.314622 4.071507 5.569803 2.550199 1.518601 0.000000 2.697549 4.495827 3.317760 4.218571 2.690284 1.364779 3.214649 4.217603 3.893525 3.758888 0.000000 6.726883 8.469799 3.542052 3.509865 2.664238 3.858314 1.444826 4.970614 5.946849 6.628244 4.644055 0.000000 1.721776 3.973272 4.283642 5.027158 3.811822 2.352385 4.563206 4.739586 3.961896 3.561988 1.392023 5.996619 0.000000 3.982622 3.983465 3.445559 5.074586 3.263194 2.424510 3.223027 4.759303 4.708363 4.343727 1.386612 4.516849 2.397397 0.000000 7.537778 8.997342 4.945436 4.596394 3.856726 4.700446 2.390126 6.431528 7.309323 7.918480 5.403097 1.505565 6.752661 5.145556 0.000000 2.686495 2.690533 5.150434 6.368664 5.017694 3.633376 5.598886 5.649299 4.812781 3.995880 2.415823 7.010494 1.384270 2.781954 7.698666 0.000000 4.489131 2.697006 4.462220 6.402213 4.606367 3.676003 4.562562 5.654852 5.436319 4.696670 2.404776 5.784482 2.767363 1.385123 6.326900 2.411562 0.000000 3.968547 1.728542 5.206468 6.943085 5.323255 4.130326 5.581484 6.038555 5.470496 4.529960 2.767293 6.903837 2.383323 2.391976 7.500382 1.384773 1.384142 0.000000 5.342572 8.414485 2.399228 2.927793 3.061929 4.078809 4.389969 1.089450 2.171171 3.495582 4.795497 4.837902 5.380391 5.442984 6.303758 6.434002 6.477286 6.904282 0.000000 5.814473 7.814301 2.339532 4.482425 3.965785 4.769279 5.090259 1.091517 2.163790 2.800411 5.032561 5.581779 5.524563 5.382405 7.067574 6.267150 6.129187 6.525121 1.759325 0.000000 4.446743 7.706136 3.750877 4.475484 4.442840 4.625897 5.960246 2.105542 1.093504 2.147268 4.921518 6.801220 4.853530 5.790404 8.193200 5.664061 6.478891 6.412262 2.432101 2.473441 0.000000 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5531,-1.9296,1.9964;-4.9023,1.5085,-.524;1.4934,-.2459,-1.7515;3.2132,-1.2887,1.0874;1.9458,-.0404,.2985;.5467,-.0543,1.1596;2.2878,1.5311,.3805;1.3275,-2.0863,-1.9373;.0583,-2.6838,-1.3378;-1.2404,-2.1492,-1.9407;-.7101,.3532,.7449;3.5993,2.0696,-.0114;-1.7981,-.4566,1.0817;-.9234,1.5371,.0453;3.4792,3.5739,-.008;-3.0888,-.1049,.7034;-2.2072,1.8976,-.3494;-3.2724,1.067,-.0205;2.2269,-2.5374,-1.5168;1.3545,-2.2186,-3.022;.1218,-3.7659,-1.5021;.0621,-2.539,-.2549;-1.3454,-1.0737,-1.7788;-1.2743,-2.3346,-3.019;-2.1055,-2.6377,-1.485;4.3351,1.7147,.7122;3.8536,1.6858,-1.0018;-.0838,2.1766,-.1912;3.2017,3.9387,.9837;4.4446,4.0093,-.2796;2.7321,3.9061,-.7324;-3.9247,-.7401,.9624;-2.3688,2.8139,-.9012; 0.3649944 0.1792205 0.1559517 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 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= 526 RedAO= T EigKep= 1.03D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 8.08D-07 NBFU= 525 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 1.93544287e-01 7.03145011e-01 -1.87983404e+00 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 17 17 16 16 15 8 8 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 0.001112305 -0.001521739 0.014183080 -0.013187994 -0.004109689 -0.006071387 0.002014611 -0.005199469 -0.012031687 0.009144717 0.002116411 0.012860258 -0.002409689 -0.000609783 -0.000619051 0.005459055 0.005716869 0.005607641 -0.007756957 0.004660773 -0.001616139 0.003658751 -0.004690792 0.003095917 -0.000007770 -0.000155354 0.004204315 -0.004042610 -0.000907953 -0.001240756 -0.007387995 -0.001008453 -0.004425096 0.010480651 0.001948349 -0.005294178 -0.001332220 -0.000059972 -0.005142017 0.002168955 0.002751329 -0.004248489 0.000428704 0.002982112 -0.001257942 -0.003960554 -0.001769159 0.002655374 0.000720181 0.000744335 -0.005254656 0.006655133 0.001934312 0.003551724 0.000503398 0.000395070 0.000344464 -0.000330964 -0.000678996 -0.001370789 0.000548721 -0.001315988 0.001350000 -0.000629902 0.001432270 -0.000166663 -0.000360551 0.001288147 -0.000595041 0.000906567 -0.002067665 -0.001082690 -0.001562557 -0.000152865 0.001517719 -0.000471038 -0.000073234 0.000965187 -0.001184204 -0.001330789 -0.000844464 0.002022196 0.000294670 0.001413963 -0.000739634 0.000330030 0.002148538 0.002442081 0.000201359 -0.001199140 -0.002006951 -0.000753588 -0.000860618 -0.000211576 -0.000251140 0.000291212 -0.000682862 -0.000139407 -0.000868590 0.014183080 0.003998175 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2637.18889247087 -2637.18891720670 -0.000024735824 -2637.18891722789 -0.000000021188 -2637.18891745718 -0.000000229294 -2637.18891746652 -0.000000009336 -2637.18891746789 -0.000000001376 -2637.18891746801 -0.000000000119 -2637.18891746799 0.000000000022 -2637.18891746842 -0.000000000435 -2637.18891746784 0.000000000582 -2637.18891747 10 2.630841018775e+03 -1.053479357007e+04 3.120080728206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246121931 LenY= 4245825451 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) PT197376.700S 2024-02-14T13:00:54.000 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 Cl Cl S S P O O 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 0.165948 0.374927 0.610268 0.007267 -0.951617 0.040449 0.019368 -0.749657 0.056484 -0.669680 0.238254 -0.106112 0.177683 -0.316707 -0.595243 -0.916028 -0.744564 0.548248 0.241244 0.228937 0.164132 0.176376 0.162328 0.155136 0.161763 0.204794 0.208445 0.212299 0.163880 0.172122 0.162564 0.205512 0.191182 -0.00000 -101.56794 -101.56438 -88.86552 -88.82151 -77.20512 -19.18669 -19.16844 -10.26870 -10.25609 -10.25174 -10.23398 -10.20666 -10.20476 -10.19923 -10.19867 -10.16886 -10.16170 -10.15170 -9.48268 -9.47895 -7.95227 -7.90938 -7.24739 -7.24351 -7.23753 -7.23697 -7.23383 -7.23347 -6.68685 -5.91592 -5.91218 -5.90641 -5.87386 -5.86604 -5.86584 -4.84958 -4.84817 -4.84672 -1.10486 -1.05909 -0.91838 -0.88455 -0.84176 -0.82232 -0.79051 -0.76725 -0.75738 -0.74546 -0.72487 -0.67232 -0.65622 -0.63603 -0.62417 -0.59456 -0.58032 -0.55078 -0.51957 -0.50703 -0.49646 -0.48309 -0.46731 -0.46465 -0.45985 -0.45480 -0.44713 -0.43697 -0.41683 -0.41072 -0.40646 -0.40487 -0.39908 -0.38853 -0.37609 -0.37291 -0.36366 -0.35903 -0.35676 -0.35422 -0.34505 -0.33218 -0.32723 -0.32528 -0.32397 -0.31356 -0.28110 -0.27238 -0.26281 -0.25253 -0.24895 -0.04394 -0.04042 -0.01996 -0.01367 -0.00117 0.00746 0.00814 0.01241 0.01649 0.02206 0.02795 0.03124 0.03454 0.03714 0.03779 0.04048 0.05118 0.05363 0.05842 0.06097 0.06547 0.06886 0.07050 0.07834 0.08098 0.08184 0.08757 0.08781 0.09046 0.09525 0.09765 0.10087 0.10272 0.10349 0.10988 0.11658 0.11745 0.12015 0.12395 0.12521 0.12934 0.13119 0.13247 0.13761 0.14086 0.14365 0.14672 0.15062 0.15632 0.15886 0.16103 0.16496 0.17044 0.17759 0.17906 0.17961 0.18386 0.18943 0.19324 0.19515 0.19670 0.20422 0.20566 0.20710 0.21242 0.21280 0.21481 0.21942 0.22226 0.22621 0.22662 0.23108 0.23155 0.23562 0.23959 0.24121 0.24582 0.24829 0.25161 0.25578 0.25972 0.26273 0.26643 0.27178 0.27425 0.27838 0.29061 0.29278 0.29533 0.30146 0.30539 0.30702 0.31014 0.31412 0.32183 0.32351 0.32915 0.33785 0.34618 0.35265 0.35603 0.36013 0.36384 0.36512 0.37304 0.38128 0.38597 0.38893 0.40005 0.40224 0.40775 0.42604 0.42777 0.43043 0.44136 0.44362 0.45526 0.46456 0.46539 0.47162 0.48038 0.49246 0.49919 0.50252 0.51024 0.51149 0.52149 0.53486 0.54469 0.54941 0.55179 0.56099 0.56606 0.56960 0.58379 0.58396 0.59841 0.60738 0.60991 0.61971 0.62664 0.63282 0.63553 0.64384 0.65204 0.65410 0.66101 0.66783 0.67058 0.67681 0.67969 0.68783 0.69010 0.69705 0.70543 0.70869 0.71723 0.72100 0.72791 0.73316 0.73568 0.73965 0.75195 0.75866 0.76193 0.76749 0.78388 0.79898 0.80223 0.81664 0.83519 0.83987 0.84133 0.84397 0.84747 0.85685 0.86122 0.86187 0.86540 0.87367 0.88014 0.89004 0.89288 0.89588 0.90069 0.90517 0.91541 0.92417 0.93532 0.94007 0.94576 0.94904 0.95977 0.96092 0.99011 0.99504 1.00477 1.01345 1.02309 1.02676 1.02951 1.03595 1.04284 1.06347 1.07107 1.08615 1.09313 1.10053 1.11570 1.13615 1.14603 1.15442 1.18605 1.18864 1.20172 1.21053 1.21846 1.23531 1.25138 1.26059 1.26424 1.27041 1.27449 1.28589 1.29645 1.32036 1.32322 1.33258 1.36875 1.40061 1.41244 1.46510 1.48041 1.49538 1.50268 1.50802 1.52889 1.53757 1.54154 1.55293 1.56391 1.57013 1.57254 1.58113 1.58899 1.59575 1.60080 1.61574 1.61644 1.62486 1.63348 1.64243 1.65429 1.65495 1.66648 1.67219 1.68519 1.69882 1.70092 1.71023 1.72670 1.73263 1.73963 1.74590 1.75958 1.77122 1.78709 1.79891 1.80767 1.81213 1.83409 1.84782 1.85356 1.85622 1.86522 1.86858 1.89027 1.90066 1.91298 1.92041 1.94680 1.95332 1.96798 1.97376 1.98822 2.00199 2.01543 2.02159 2.03365 2.04349 2.06363 2.06766 2.08057 2.10371 2.12342 2.13111 2.15975 2.16728 2.17672 2.21351 2.22118 2.24762 2.25555 2.27060 2.28648 2.31098 2.31315 2.33631 2.34094 2.36123 2.37185 2.37788 2.43047 2.43980 2.46763 2.48051 2.50060 2.50602 2.51940 2.52559 2.53409 2.56000 2.56349 2.56961 2.58549 2.58903 2.58960 2.62374 2.63606 2.64933 2.65938 2.66498 2.67295 2.69121 2.69757 2.70998 2.71847 2.74353 2.75360 2.76705 2.77705 2.78547 2.79216 2.79762 2.80337 2.82195 2.83457 2.84557 2.85369 2.87788 2.88706 2.89423 2.90098 2.92547 2.93903 2.95332 2.97496 3.02210 3.04552 3.07908 3.08575 3.09783 3.13788 3.17590 3.20653 3.22668 3.23094 3.27155 3.33196 3.34576 3.36765 3.41313 3.43009 3.55901 3.63010 3.75121 3.78264 3.80725 3.81746 3.82279 3.82559 3.83622 3.83823 3.85805 3.98842 4.06302 4.08789 4.14130 4.15093 4.23136 4.30190 4.82076 5.04448 5.08819 5.13016 5.19104 5.47320 5.63764 7.16206 7.93195 7.98984 9.77312 9.82297 13.93638 13.98099 13.99536 17.34578 17.37905 17.39263 17.46778 17.49851 17.50443 23.50122 23.84308 23.86355 23.87486 23.90342 23.93550 23.97824 24.00210 24.01418 24.06461 24.15105 25.85162 25.99944 26.11435 26.25611 26.63347 26.79914 49.90511 49.93149 163.29621 189.12290 189.18749 215.76529 215.82466 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 Cl Cl S S P O O 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 0.143211 0.393281 0.695279 0.001323 -0.942269 0.068225 0.040917 -0.735486 0.013343 -0.647738 -2.199339 -0.288996 1.307780 -0.312712 -0.475735 -0.294730 -0.557198 0.962388 0.239730 0.230096 0.165682 0.160103 0.161096 0.155030 0.161823 0.216418 0.208375 0.223493 0.167064 0.173383 0.161939 0.209708 0.194515 -0.00000 1.10650623e-01 1.03508737e+00 -1.87250837e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2812 2.6309 -4.7594 5.4455 -148.4423 -132.1115 -148.2109 14.9353 -8.4977 5.9745 -5.5207 10.8101 -5.2894 14.9353 -8.4977 5.9745 40.0408 21.5140 -18.7503 23.0435 38.0096 -7.8287 -1.8593 -6.9216 -23.6698 12.1134 -6014.8491 -2454.9236 -1385.9981 334.2422 -83.4944 77.2605 -4.3158 -24.3151 34.1915 -1342.4037 -1264.4234 -630.5170 -3.1410 -12.7493 -1.2574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2637.1889175 3.477E-9 8.213E-6 -3.3573359,6.2963426,-2.9390067,0.554247,-10.6647525,-9.3582071 C01 [X(C11H15Cl2O2P1S2)] 0.4144383 -0.6778822 -1.9896366 0.000006419 -0.000005464 0.000003585 0.000004305 0.000004860 0.000007481 0.000000776 -0.000006137 0.000006329 -0.000002898 -0.000004163 0.000000073 -0.000013139 -0.000022692 0.000021141 -0.000002300 -0.000039326 0.000008224 -0.000006445 0.000028377 -0.000021983 -0.000001800 0.000008750 -0.000007694 -0.000003588 -0.000002326 0.000004821 0.000001144 -0.000003990 -0.000002880 0.000001867 0.000024152 0.000001261 0.000023577 0.000000673 -0.000013659 -0.000005474 0.000000658 -0.000008885 0.000000008 -0.000007102 0.000001442 -0.000002292 -0.000000432 0.000004451 0.000009840 0.000003913 0.000003026 -0.000004832 0.000001002 0.000006040 0.000002607 0.000003521 -0.000003023 0.000001338 -0.000003617 -0.000003895 -0.000001501 0.000000867 -0.000005895 0.000001222 0.000000818 -0.000007494 0.000002784 -0.000000243 -0.000004263 -0.000001169 0.000000869 -0.000001331 -0.000001585 0.000001933 -0.000002099 0.000000836 0.000000201 -0.000004177 0.000000941 -0.000001530 0.000003058 -0.000004427 0.000008793 -0.000000115 -0.000000209 0.000001658 0.000002929 -0.000001278 0.000001439 0.000000695 -0.000001606 0.000001342 0.000004953 -0.000001208 0.000000796 0.000002262 0.000000158 -0.000000022 0.000003023 -0.000002070 0.000002422 0.000002598 330.1262609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6129,-.1405,2.7531;-4.6686,-.5997,-1.7014;1.9938,-1.0563,-.7562;3.1335,.7683,1.9782;1.9458,.6811,.4391;.3989,.9592,.9175;2.0829,1.8283,-.6826;2.0806,-2.4081,.5142;.7836,-2.6621,1.2762;-.3967,-3.0771,.3985;-.7691,.6105,.2607;3.3806,2.2063,-1.263;-1.8078,.0734,1.0261;-.9497,.8044,-1.1055;3.0957,3.1406,-2.4135;-3.0107,-.2927,.433;-2.1432,.4336,-1.7153;-3.1557,-.1169,-.9378;2.9064,-2.1701,1.1856;2.3664,-3.2775,-.0835;1.0029,-3.4577,1.9978;.5266,-1.7785,1.8652;-.6549,-2.2974,-.3222;-.1653,-3.9906,-.1587;-1.2823,-3.2677,1.01;3.9689,2.687,-.4796;3.8931,1.3005,-1.5943;-.1551,1.2452,-1.6922;2.5626,4.0296,-2.0684;4.0427,3.4561,-2.8595;2.4993,2.6421,-3.1809;-3.8072,-.7135,1.0312;-2.2772,.577,-2.7792; Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Prothiofos CONF74 water EM64L-G16RevC.01 93 C1[X(C11H15Cl2O2PS2)] 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 0 330.1262609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6129,-.1405,2.7531;-4.6686,-.5997,-1.7014;1.9938,-1.0563,-.7562;3.1335,.7683,1.9782;1.9458,.6811,.4391;.3989,.9592,.9175;2.0829,1.8283,-.6826;2.0806,-2.4081,.5142;.7836,-2.6621,1.2762;-.3967,-3.0771,.3985;-.7691,.6105,.2607;3.3806,2.2063,-1.263;-1.8078,.0734,1.0261;-.9497,.8044,-1.1055;3.0957,3.1406,-2.4135;-3.0107,-.2927,.433;-2.1432,.4336,-1.7153;-3.1557,-.1169,-.9378;2.9064,-2.1701,1.1856;2.3664,-3.2775,-.0835;1.0029,-3.4577,1.9978;.5266,-1.7785,1.8652;-.6549,-2.2974,-.3222;-.1653,-3.9906,-.1587;-1.2823,-3.2677,1.01;3.9689,2.687,-.4796;3.8931,1.3005,-1.5943;-.1551,1.2452,-1.6922;2.5626,4.0296,-2.0684;4.0427,3.4561,-2.8595;2.4993,2.6421,-3.1809;-3.8072,-.7135,1.0312;-2.2772,.577,-2.7792; Optimization Prothiofos CONF74 water 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 35 35 32 32 31 16 16 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 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Prothiofos/gaussian/water/CONF74/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 1 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 13 18 5 8 5 6 7 11 12 9 19 20 10 21 22 23 24 25 13 14 15 26 27 16 17 28 29 30 31 18 32 18 33 1.7511 1.7621 2.1094 1.8572 1.946 1.6429 1.6104 1.3847 1.4709 1.5255 1.0906 1.093 1.5283 1.0963 1.0926 1.0927 1.0947 1.093 1.3975 1.3916 1.5092 1.0913 1.0922 1.3903 1.3907 1.0816 1.0925 1.0933 1.0924 1.3896 1.0813 1.3902 1.0818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 3 3 3 4 4 6 5 5 3 3 3 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 6 6 13 7 7 7 15 15 26 1 1 11 11 11 17 12 12 12 29 29 30 13 13 18 14 14 18 2 2 16 3 5 5 5 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 8 4 6 7 6 7 7 11 12 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 16 16 17 28 28 29 30 31 30 31 31 18 32 32 18 33 33 16 17 17 102.2942 118.1132 109.0174 100.9585 109.6824 117.839 99.3452 127.8443 122.2103 115.033 107.3156 102.5359 111.879 111.2905 108.1898 114.5155 106.2301 109.549 109.5999 110.3388 106.2089 111.5606 110.8296 110.5947 108.041 107.5845 108.0899 117.6424 122.6841 119.6549 107.0587 107.7886 108.6983 112.1022 111.768 109.2709 120.2888 119.0035 120.707 120.3122 119.6037 120.0841 110.7979 109.0337 110.857 108.4725 109.0734 108.5445 118.5377 120.2539 121.2056 119.0358 120.146 120.8179 118.8384 119.4339 121.727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 3 4 7 3 4 6 5 5 5 5 5 3 3 3 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 6 6 14 14 6 6 13 13 7 7 7 26 26 26 27 27 27 1 1 11 11 11 11 28 28 13 13 32 32 14 14 33 33 3 3 3 3 3 3 5 5 5 5 5 5 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 8 8 8 6 6 6 7 7 7 11 11 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 6 7 9 19 20 11 11 11 12 12 12 13 14 15 26 27 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 16 1 16 17 28 17 28 29 30 31 29 30 31 29 30 31 18 32 18 32 18 33 18 33 2 17 2 17 2 16 2 16 42.3174 -83.7007 172.3133 73.2328 -51.9651 -165.8119 -28.3634 -159.104 76.7362 -80.7598 49.4092 167.6332 136.7518 -44.8265 171.3218 -67.8952 50.4323 60.4266 -178.4591 -64.1364 -176.7857 -55.6714 58.6512 -55.6193 65.495 179.8176 -61.8001 58.6384 178.4974 178.9594 -60.6021 59.2569 62.3436 -177.2178 -57.3589 0.0013 179.6874 -178.4701 1.216 179.8958 -0.0603 -1.713 178.3309 59.7454 179.0578 -61.5052 -58.258 61.0543 -179.5087 178.6675 -62.0202 57.4168 179.899 -0.7007 0.209 179.6092 0.7772 -179.4258 -179.267 0.5301 179.1316 -1.1718 -0.2627 179.4339 -179.6199 0.6853 0.5845 -179.1103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00150 0.00281 0.00285 0.00349 0.00469 0.00575 0.01017 0.01691 0.01737 0.01903 0.02073 0.02363 0.02439 0.02679 0.02738 0.02862 0.02952 0.03770 0.03989 0.04262 0.04399 0.04401 0.04492 0.04499 0.04622 0.05114 0.05552 0.06225 0.07336 0.08736 0.09393 0.10306 0.10757 0.11192 0.11579 0.11712 0.11841 0.12093 0.12161 0.12241 0.12365 0.13016 0.13149 0.13559 0.14096 0.15347 0.15398 0.15514 0.15860 0.16060 0.16495 0.17016 0.17508 0.18473 0.19425 0.21100 0.21630 0.22571 0.23541 0.24198 0.24524 0.25262 0.25751 0.26449 0.28083 0.28851 0.30463 0.31650 0.32079 0.32567 0.33016 0.33319 0.33361 0.33483 0.33536 0.33587 0.33656 0.34025 0.34247 0.34298 0.34509 0.34766 0.36240 0.36383 0.36418 0.36525 0.40694 0.43128 0.45609 0.46788 0.48369 0.51300 0.66163 Angle between quadratic step and forces= 74.43 degrees. 1 2 3 0.00115264 0.00000168 0.00000000 0.00000049 0.00000001 0.00000001 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 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 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 3.30916 3.32995 3.98615 3.50957 3.67738 3.10464 3.04320 2.61665 2.77964 2.88282 2.06094 2.06555 2.88816 2.07172 2.06473 2.06483 2.06868 2.06547 2.64090 2.62979 2.85196 2.06222 2.06393 2.62723 2.62795 2.04390 2.06450 2.06601 2.06428 2.62597 2.04340 2.62705 2.04435 1.78537 2.06146 1.90271 1.76206 1.91432 2.05668 1.73390 2.23130 2.13297 2.00770 1.87301 1.78959 1.95266 1.94239 1.88827 1.99867 1.85407 1.91199 1.91288 1.92578 1.85370 1.94710 1.93434 1.93024 1.88567 1.87770 1.88652 2.05325 2.14124 2.08837 1.86853 1.88127 1.89714 1.95655 1.95072 1.90714 2.09944 2.07700 2.10673 2.09984 2.08748 2.09586 1.93379 1.90300 1.93482 1.89320 1.90369 1.89446 2.06887 2.09883 2.11544 2.07757 2.09694 2.10867 2.07412 2.08451 2.12454 0.73858 -1.46085 3.00743 1.27815 -0.90696 -2.89396 -0.49503 -2.77689 1.33930 -1.40953 0.86235 2.92575 2.38677 -0.78237 2.99013 -1.18499 0.88021 1.05464 -3.11470 -1.11939 -3.08549 -0.97165 1.02366 -0.97074 1.14310 3.13841 -1.07862 1.02343 3.11537 3.12343 -1.05771 1.03423 1.08810 -3.09303 -1.00110 0.00002 3.13614 -3.11489 0.02122 3.13977 -0.00105 -0.02990 3.11246 1.04275 3.12515 -1.07347 -1.01679 1.06560 -3.13302 3.11834 -1.08246 1.00211 3.13983 -0.01223 0.00365 3.13477 0.01356 -3.13157 -3.12880 0.00925 3.12644 -0.02045 -0.00458 3.13171 -3.13496 0.01196 0.01020 -3.12606 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -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 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00011 0.00009 -0.00005 0.00011 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00005 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00018 0.00001 -0.00017 0.00008 -0.00015 0.00004 0.00022 0.00024 0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00018 0.00021 -0.00002 -0.00006 -0.00007 0.00003 0.00007 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00005 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00069 0.00105 0.00082 -0.00054 -0.00055 -0.00055 -0.00191 -0.00169 -0.00178 -0.00014 -0.00003 -0.00005 0.00189 0.00217 -0.00120 -0.00118 -0.00117 0.00026 0.00025 0.00027 0.00028 0.00027 0.00029 0.00026 0.00025 0.00027 0.00003 0.00004 0.00004 0.00006 0.00006 0.00007 0.00004 0.00004 0.00005 0.00006 0.00015 -0.00021 -0.00012 -0.00015 -0.00023 0.00014 0.00006 -0.00035 -0.00035 -0.00034 -0.00028 -0.00027 -0.00027 -0.00035 -0.00035 -0.00035 0.00012 0.00011 0.00003 0.00002 -0.00006 -0.00003 0.00002 0.00005 0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00003 -0.00006 -0.00006 0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00011 0.00009 -0.00005 0.00011 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00005 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00018 0.00001 -0.00017 0.00008 -0.00015 0.00004 0.00022 0.00024 0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00018 0.00021 -0.00002 -0.00006 -0.00007 0.00003 0.00007 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00005 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00069 0.00105 0.00082 -0.00054 -0.00055 -0.00055 -0.00191 -0.00169 -0.00178 -0.00014 -0.00003 -0.00005 0.00189 0.00217 -0.00120 -0.00118 -0.00117 0.00026 0.00025 0.00027 0.00028 0.00027 0.00029 0.00026 0.00025 0.00027 0.00003 0.00004 0.00004 0.00006 0.00006 0.00007 0.00004 0.00004 0.00005 0.00006 0.00015 -0.00021 -0.00012 -0.00015 -0.00023 0.00014 0.00006 -0.00035 -0.00035 -0.00034 -0.00028 -0.00027 -0.00027 -0.00035 -0.00035 -0.00035 0.00012 0.00011 0.00003 0.00002 -0.00006 -0.00003 0.00002 0.00005 0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00003 -0.00006 -0.00006 3.30918 3.32992 3.98611 3.50953 3.67737 3.10454 3.04329 2.61660 2.77975 2.88284 2.06094 2.06555 2.88815 2.07170 2.06472 2.06483 2.06867 2.06547 2.64091 2.62979 2.85193 2.06221 2.06390 2.62719 2.62797 2.04388 2.06450 2.06600 2.06428 2.62597 2.04341 2.62702 2.04435 1.78519 2.06148 1.90255 1.76214 1.91417 2.05671 1.73412 2.23155 2.13301 2.00771 1.87303 1.78959 1.95265 1.94237 1.88826 1.99865 1.85405 1.91201 1.91289 1.92577 1.85371 1.94710 1.93434 1.93025 1.88567 1.87769 1.88653 2.05306 2.14145 2.08835 1.86847 1.88120 1.89718 1.95663 1.95071 1.90716 2.09940 2.07701 2.10676 2.09983 2.08753 2.09583 1.93381 1.90299 1.93479 1.89320 1.90368 1.89448 2.06887 2.09883 2.11544 2.07759 2.09693 2.10867 2.07411 2.08454 2.12453 0.73927 -1.45980 3.00826 1.27762 -0.90751 -2.89451 -0.49695 -2.77858 1.33752 -1.40967 0.86232 2.92570 2.38866 -0.78020 2.98893 -1.18617 0.87904 1.05490 -3.11445 -1.11913 -3.08521 -0.97138 1.02395 -0.97048 1.14335 3.13868 -1.07858 1.02347 3.11541 3.12349 -1.05764 1.03430 1.08814 -3.09299 -1.00105 0.00008 3.13629 -3.11510 0.02110 3.13963 -0.00128 -0.02976 3.11252 1.04240 3.12480 -1.07381 -1.01707 1.06532 -3.13329 3.11798 -1.08281 1.00177 3.13995 -0.01212 0.00368 3.13480 0.01350 -3.13161 -3.12878 0.00930 3.12648 -0.02041 -0.00453 3.13177 -3.13499 0.01193 0.01014 -3.12612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.005178 0.001152 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.753606e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 844 544 89 89 2146.7189331490 33 33 33 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 -0.0452119421 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.421330 0.000000 5.114921 6.744583 0.000000 4.894369 8.734037 3.479203 0.000000 4.323644 7.069126 2.109377 1.945988 0.000000 2.937027 5.913384 3.067105 2.939319 1.642907 0.000000 5.416613 7.246820 2.886923 3.050757 1.610390 2.480269 0.000000 4.878157 7.330110 1.857184 3.652612 3.093045 3.785432 4.402292 0.000000 3.779260 6.545667 2.859023 4.216920 3.637036 3.659269 5.068443 1.525522 0.000000 3.955625 5.366145 3.336431 5.453916 4.428645 4.146558 5.601852 2.568648 1.528347 0.000000 2.736423 4.529894 3.383194 4.266774 2.721733 1.384672 3.241517 4.158965 3.761877 3.708855 0.000000 6.824337 8.535510 3.581096 3.554452 2.698555 3.898762 1.470922 5.112885 6.073962 6.703938 4.699855 0.000000 1.751130 4.009517 4.347952 5.079945 3.847501 2.380314 4.597517 4.641015 3.776299 3.508593 1.397502 6.058743 0.000000 4.027573 4.019540 3.499737 5.116907 3.284051 2.436199 3.228651 4.703838 4.548947 4.199198 1.391627 4.554285 2.411247 0.000000 7.722070 8.647646 4.644856 4.991564 3.938154 4.809032 2.396599 6.355380 7.254729 7.665793 5.337613 1.509190 6.729248 4.851227 0.000000 2.712961 2.719978 5.200260 6.423797 5.051307 3.664373 5.629295 5.513882 4.552118 3.819268 2.422840 7.068980 1.390273 2.796134 7.561685 0.000000 4.536277 2.728612 4.500531 6.449649 4.628525 3.697348 4.568622 5.557600 5.205653 4.454582 2.413306 5.818898 2.785222 1.390653 5.938194 2.428031 0.000000 4.000454 1.762131 5.237615 6.988582 5.343952 4.151505 5.593926 5.897156 5.186298 4.261472 2.767838 6.944458 2.389510 2.396484 7.202008 1.389602 1.390176 0.000000 5.196223 8.257224 2.417484 3.051914 3.099888 4.018985 4.489562 1.090601 2.180964 3.514685 4.700733 5.037230 5.223258 5.382036 6.418210 6.253305 6.379174 6.743416 0.000000 5.807063 7.699308 2.350553 4.605126 4.014969 4.777279 5.148645 1.093044 2.175515 2.812034 5.006611 5.700116 5.466549 5.357460 6.866778 6.171649 6.063983 6.419708 1.768730 0.000000 4.291501 7.349722 3.785975 4.732780 4.521962 4.587059 6.024422 2.112814 1.096305 2.159131 4.765279 6.954671 4.616594 5.622148 8.208389 5.345590 6.231224 6.088760 2.437398 2.494704 0.000000 2.837029 6.410961 3.089704 3.646188 3.177600 2.899868 4.682163 2.153246 1.092606 2.165741 3.156014 5.814580 3.095617 4.204234 7.007500 4.095310 4.984146 4.917021 2.505753 3.070755 1.750543 0.000000 3.876578 4.571028 2.957082 5.389092 4.026732 3.640442 4.964611 2.862608 2.181082 1.092659 2.967925 6.119916 2.961027 3.212705 6.929122 3.184217 3.408000 3.374568 3.869433 3.185229 3.078498 2.539725 0.000000 5.039527 5.844439 3.691750 6.172117 5.161226 5.096707 6.260095 2.828571 2.173493 1.094699 4.659375 7.224541 4.540560 4.950056 8.159205 4.703234 5.090057 4.955274 3.815296 2.631321 2.509777 3.077053 1.770070 0.000000 3.595430 5.092839 4.329366 6.060239 5.132233 4.549936 6.337195 3.506254 2.169262 1.093001 3.983111 7.541518 3.382193 4.600873 8.482628 3.488696 4.676396 4.151071 4.333724 3.809119 2.496826 2.494303 1.763566 1.770894 0.000000 7.042835 9.322073 4.241392 3.227990 2.993439 4.205002 2.082136 5.523932 6.468506 7.283842 5.225801 1.091280 6.516746 5.303622 2.169771 7.643735 6.630440 7.670132 5.243425 6.188662 7.258944 6.106376 6.800607 7.860303 8.077939 0.000000 7.161875 8.770715 3.140717 3.690856 2.882778 4.316834 2.094404 4.635207 5.797486 6.444944 5.064963 1.092184 6.393149 4.892655 2.166350 7.369636 6.099507 7.219806 4.554837 5.056779 6.625489 5.725517 5.936960 6.821099 7.378118 1.780585 0.000000 4.879106 4.875940 3.284929 4.951172 3.045447 2.683111 2.523554 4.818031 4.995919 4.807408 2.143254 3.689083 3.390145 1.081583 3.831608 3.877601 2.147480 3.380441 5.414724 5.422226 6.088886 4.718300 3.830996 5.455719 5.379490 4.533958 4.049855 0.000000 7.620380 8.593832 5.283060 5.228392 4.228504 4.798311 2.644929 6.953123 7.689518 8.083744 5.311766 2.154542 6.657820 4.864647 1.092487 7.483332 5.932945 7.153252 7.010182 7.574338 8.661731 7.304187 7.309673 8.683919 8.803974 2.510846 3.072940 3.908976 0.000000 8.742009 9.678725 5.383597 5.608355 4.793605 5.811843 3.350986 7.044230 8.072040 8.544327 6.402129 2.132865 7.795427 5.918823 1.093283 8.639752 6.979305 8.262924 7.021987 7.473739 8.979680 7.879498 7.849076 8.969659 9.409531 2.502134 2.503942 4.885995 1.773607 0.000000 7.737245 8.004761 4.451105 5.525317 4.154087 4.903096 2.660240 6.271683 7.137463 7.342180 5.162797 2.155190 6.545786 4.424911 1.092370 7.213409 5.345846 6.679938 6.510724 6.682256 8.140380 6.992561 6.520680 7.760542 8.172537 3.075487 2.502030 3.348663 1.779538 1.774315 0.000000 2.847560 2.867353 6.079837 7.160064 5.949189 4.527945 6.640179 6.148601 4.993278 4.197431 3.402413 8.090306 2.148714 3.877448 8.623830 1.081322 3.409963 2.158075 6.871601 6.777212 5.621648 4.540057 3.778617 5.041677 3.591626 8.620540 8.381209 4.958888 8.525106 9.702800 8.292952 0.000000 5.618060 2.874888 5.000178 7.207293 5.310598 4.579640 4.997239 6.224800 6.025496 5.194828 3.393569 6.079804 3.867035 2.148331 5.964431 3.407724 1.081821 2.154966 7.080720 6.609631 7.061042 5.914429 4.114747 5.673646 5.489105 6.982393 6.324621 2.476130 5.987366 6.945304 5.219256 4.304080 0.000000 C11H15Cl2O2PS2 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 0 330.1262609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5531,-1.9296,1.9964;-4.9023,1.5085,-.524;1.4934,-.2459,-1.7515;3.2132,-1.2887,1.0874;1.9458,-.0404,.2985;.5467,-.0543,1.1596;2.2878,1.5311,.3805;1.3275,-2.0863,-1.9373;.0583,-2.6838,-1.3378;-1.2404,-2.1492,-1.9407;-.7101,.3532,.7449;3.5993,2.0696,-.0114;-1.7981,-.4566,1.0817;-.9234,1.5371,.0453;3.4792,3.5739,-.008;-3.0888,-.1049,.7034;-2.2072,1.8976,-.3494;-3.2724,1.067,-.0205;2.2269,-2.5374,-1.5168;1.3545,-2.2186,-3.022;.1218,-3.7659,-1.5021;.0621,-2.539,-.2549;-1.3454,-1.0737,-1.7788;-1.2743,-2.3346,-3.019;-2.1055,-2.6377,-1.485;4.3351,1.7147,.7122;3.8536,1.6858,-1.0018;-.0838,2.1766,-.1912;3.2017,3.9387,.9837;4.4446,4.0093,-.2796;2.7321,3.9061,-.7324;-3.9247,-.7401,.9624;-2.3688,2.8139,-.9012; 0.3649944 0.1792205 0.1559517 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= 526 RedAO= T EigKep= 1.03D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 8.08D-07 NBFU= 525 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2637.18891746821 -2637.18891747 1 2.630841019004e+03 -1.053479357130e+04 3.120080729212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246121931 LenY= 4245825451 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 10164 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= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.59D+02 5.61D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 3.87D+01 1.04D+00. 99 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.93D-01 6.27D-02. 99 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.33D-03 4.17D-03. 99 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.53D-05 3.32D-04. 89 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 3.32D-08 1.68D-05. 44 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 5.09D-11 4.56D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 7.24D-14 1.96D-08. 1 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 1.05D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 632 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.237 -14.533 327.240 30.851 -35.386 281.206 376.590 -22.367 353.050 38.201 -51.701 311.102 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50433.900S 2024-02-14T13:36:31.000 -101.56794 -101.56438 -88.86552 -88.82151 -77.20512 -19.18669 -19.16844 -10.26870 -10.25609 -10.25174 -10.23398 -10.20666 -10.20476 -10.19923 -10.19867 -10.16886 -10.16170 -10.15170 -9.48268 -9.47895 -7.95227 -7.90938 -7.24739 -7.24351 -7.23753 -7.23697 -7.23383 -7.23347 -6.68685 -5.91592 -5.91218 -5.90641 -5.87386 -5.86604 -5.86584 -4.84958 -4.84817 -4.84672 -1.10486 -1.05909 -0.91838 -0.88455 -0.84176 -0.82232 -0.79051 -0.76725 -0.75738 -0.74546 -0.72487 -0.67232 -0.65622 -0.63603 -0.62417 -0.59456 -0.58032 -0.55078 -0.51957 -0.50703 -0.49646 -0.48309 -0.46731 -0.46465 -0.45985 -0.45480 -0.44713 -0.43697 -0.41683 -0.41072 -0.40646 -0.40487 -0.39908 -0.38853 -0.37609 -0.37291 -0.36366 -0.35903 -0.35676 -0.35422 -0.34505 -0.33218 -0.32723 -0.32528 -0.32397 -0.31356 -0.28110 -0.27238 -0.26281 -0.25253 -0.24895 -0.04394 -0.04042 -0.01996 -0.01367 -0.00117 0.00746 0.00814 0.01241 0.01649 0.02206 0.02795 0.03124 0.03454 0.03714 0.03779 0.04048 0.05118 0.05363 0.05842 0.06097 0.06547 0.06886 0.07050 0.07834 0.08098 0.08184 0.08757 0.08781 0.09046 0.09525 0.09765 0.10087 0.10272 0.10349 0.10988 0.11658 0.11745 0.12015 0.12395 0.12521 0.12934 0.13119 0.13247 0.13761 0.14086 0.14365 0.14672 0.15062 0.15632 0.15886 0.16103 0.16496 0.17044 0.17759 0.17906 0.17961 0.18386 0.18943 0.19324 0.19515 0.19670 0.20422 0.20566 0.20710 0.21242 0.21280 0.21481 0.21942 0.22226 0.22621 0.22662 0.23108 0.23155 0.23562 0.23959 0.24121 0.24582 0.24829 0.25161 0.25578 0.25972 0.26273 0.26643 0.27178 0.27425 0.27838 0.29061 0.29278 0.29533 0.30146 0.30539 0.30702 0.31014 0.31412 0.32183 0.32351 0.32915 0.33785 0.34618 0.35265 0.35603 0.36013 0.36384 0.36512 0.37304 0.38128 0.38597 0.38893 0.40005 0.40224 0.40775 0.42604 0.42777 0.43043 0.44136 0.44362 0.45526 0.46456 0.46539 0.47162 0.48038 0.49246 0.49919 0.50252 0.51024 0.51149 0.52149 0.53486 0.54469 0.54941 0.55179 0.56099 0.56606 0.56960 0.58379 0.58396 0.59841 0.60738 0.60991 0.61971 0.62664 0.63282 0.63553 0.64384 0.65204 0.65410 0.66101 0.66783 0.67058 0.67681 0.67969 0.68783 0.69010 0.69705 0.70543 0.70869 0.71723 0.72100 0.72791 0.73316 0.73568 0.73965 0.75195 0.75866 0.76193 0.76749 0.78388 0.79898 0.80223 0.81664 0.83519 0.83987 0.84133 0.84397 0.84747 0.85685 0.86122 0.86187 0.86540 0.87367 0.88014 0.89004 0.89288 0.89588 0.90069 0.90517 0.91541 0.92417 0.93532 0.94007 0.94576 0.94904 0.95977 0.96092 0.99011 0.99504 1.00477 1.01345 1.02309 1.02676 1.02951 1.03595 1.04284 1.06347 1.07107 1.08615 1.09313 1.10053 1.11570 1.13615 1.14603 1.15442 1.18605 1.18864 1.20172 1.21053 1.21846 1.23531 1.25138 1.26059 1.26424 1.27041 1.27449 1.28589 1.29645 1.32036 1.32322 1.33258 1.36875 1.40061 1.41244 1.46510 1.48041 1.49538 1.50268 1.50802 1.52889 1.53757 1.54154 1.55293 1.56391 1.57013 1.57254 1.58113 1.58899 1.59575 1.60080 1.61574 1.61644 1.62486 1.63348 1.64243 1.65429 1.65495 1.66648 1.67219 1.68519 1.69882 1.70092 1.71023 1.72670 1.73263 1.73963 1.74590 1.75958 1.77122 1.78709 1.79891 1.80767 1.81213 1.83409 1.84782 1.85356 1.85622 1.86522 1.86858 1.89027 1.90066 1.91298 1.92041 1.94680 1.95332 1.96798 1.97376 1.98822 2.00199 2.01543 2.02159 2.03365 2.04349 2.06363 2.06766 2.08057 2.10371 2.12342 2.13111 2.15975 2.16728 2.17672 2.21351 2.22118 2.24762 2.25555 2.27060 2.28648 2.31098 2.31315 2.33631 2.34094 2.36123 2.37185 2.37788 2.43047 2.43980 2.46763 2.48051 2.50060 2.50602 2.51940 2.52559 2.53409 2.56000 2.56349 2.56961 2.58549 2.58903 2.58960 2.62374 2.63606 2.64933 2.65938 2.66498 2.67295 2.69121 2.69757 2.70998 2.71847 2.74353 2.75360 2.76705 2.77705 2.78547 2.79216 2.79762 2.80337 2.82195 2.83457 2.84557 2.85369 2.87788 2.88706 2.89423 2.90098 2.92547 2.93903 2.95332 2.97496 3.02210 3.04552 3.07908 3.08575 3.09783 3.13788 3.17590 3.20653 3.22668 3.23094 3.27155 3.33196 3.34576 3.36765 3.41313 3.43009 3.55901 3.63010 3.75121 3.78264 3.80725 3.81746 3.82279 3.82559 3.83622 3.83823 3.85805 3.98842 4.06302 4.08789 4.14130 4.15093 4.23136 4.30190 4.82076 5.04448 5.08819 5.13016 5.19104 5.47320 5.63764 7.16206 7.93195 7.98984 9.77312 9.82297 13.93638 13.98099 13.99536 17.34578 17.37905 17.39263 17.46778 17.49851 17.50443 23.50122 23.84308 23.86355 23.87486 23.90342 23.93550 23.97824 24.00210 24.01418 24.06461 24.15105 25.85162 25.99944 26.11435 26.25611 26.63347 26.79914 49.90511 49.93149 163.29621 189.12290 189.18749 215.76529 215.82466 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 Cl Cl S S P O O 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 0.143211 0.393281 0.695279 0.001323 -0.942269 0.068225 0.040917 -0.735486 0.013343 -0.647738 -2.199339 -0.288996 1.307780 -0.312712 -0.475735 -0.294730 -0.557198 0.962388 0.239730 0.230096 0.165682 0.160103 0.161096 0.155030 0.161823 0.216418 0.208375 0.223493 0.167064 0.173383 0.161939 0.209708 0.194515 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 Cl Cl S S P O O C C C C C C C C C C C 0.143211 0.393281 0.695279 0.001323 -0.942269 0.068225 0.040917 -0.265659 0.339129 -0.169790 -2.199339 0.135797 1.307780 -0.089218 0.026649 -0.085022 -0.362683 0.962388 -0.00000 1.10650755e-01 1.03508752e+00 -1.87250849e+00 3.64236935e+02 -1.45326291e+01 3.27239640e+02 3.08512781e+01 -3.53863905e+01 2.81206077e+02 -2.9520 0.0015 0.0019 0.0022 6.0931 11.2447 18.7238 32.5701 37.8319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5981 32.5246 37.6464 48.5762 67.0819 78.7786 96.8452 108.2433 124.1887 141.1385 164.3827 178.5699 180.6566 186.9076 222.8792 233.4086 239.1268 258.4357 271.7950 300.7321 327.9978 345.1931 371.8077 395.2888 411.3031 421.5718 440.3576 455.6630 475.1916 523.0176 567.7691 614.8340 630.9404 654.2739 682.3657 715.2149 773.5847 790.8344 793.5850 827.5061 836.5845 848.7264 887.3681 897.6179 898.9532 945.7910 975.6777 1010.1699 1049.5843 1066.9418 1073.8045 1112.2813 1113.6697 1118.5097 1167.1227 1174.1357 1232.7026 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#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Prothiofos CONF74 water 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 35 35 32 32 31 16 16 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 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 844 544 89 89 2146.7189331490 33 33 33 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 -0.0452119421 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.421330 0.000000 5.114921 6.744583 0.000000 4.894369 8.734037 3.479203 0.000000 4.323644 7.069126 2.109377 1.945988 0.000000 2.937027 5.913384 3.067105 2.939319 1.642907 0.000000 5.416613 7.246820 2.886923 3.050757 1.610390 2.480269 0.000000 4.878157 7.330110 1.857184 3.652612 3.093045 3.785432 4.402292 0.000000 3.779260 6.545667 2.859023 4.216920 3.637036 3.659269 5.068443 1.525522 0.000000 3.955625 5.366145 3.336431 5.453916 4.428645 4.146558 5.601852 2.568648 1.528347 0.000000 2.736423 4.529894 3.383194 4.266774 2.721733 1.384672 3.241517 4.158965 3.761877 3.708855 0.000000 6.824337 8.535510 3.581096 3.554452 2.698555 3.898762 1.470922 5.112885 6.073962 6.703938 4.699855 0.000000 1.751130 4.009517 4.347952 5.079945 3.847501 2.380314 4.597517 4.641015 3.776299 3.508593 1.397502 6.058743 0.000000 4.027573 4.019540 3.499737 5.116907 3.284051 2.436199 3.228651 4.703838 4.548947 4.199198 1.391627 4.554285 2.411247 0.000000 7.722070 8.647646 4.644856 4.991564 3.938154 4.809032 2.396599 6.355380 7.254729 7.665793 5.337613 1.509190 6.729248 4.851227 0.000000 2.712961 2.719978 5.200260 6.423797 5.051307 3.664373 5.629295 5.513882 4.552118 3.819268 2.422840 7.068980 1.390273 2.796134 7.561685 0.000000 4.536277 2.728612 4.500531 6.449649 4.628525 3.697348 4.568622 5.557600 5.205653 4.454582 2.413306 5.818898 2.785222 1.390653 5.938194 2.428031 0.000000 4.000454 1.762131 5.237615 6.988582 5.343952 4.151505 5.593926 5.897156 5.186298 4.261472 2.767838 6.944458 2.389510 2.396484 7.202008 1.389602 1.390176 0.000000 5.196223 8.257224 2.417484 3.051914 3.099888 4.018985 4.489562 1.090601 2.180964 3.514685 4.700733 5.037230 5.223258 5.382036 6.418210 6.253305 6.379174 6.743416 0.000000 5.807063 7.699308 2.350553 4.605126 4.014969 4.777279 5.148645 1.093044 2.175515 2.812034 5.006611 5.700116 5.466549 5.357460 6.866778 6.171649 6.063983 6.419708 1.768730 0.000000 4.291501 7.349722 3.785975 4.732780 4.521962 4.587059 6.024422 2.112814 1.096305 2.159131 4.765279 6.954671 4.616594 5.622148 8.208389 5.345590 6.231224 6.088760 2.437398 2.494704 0.000000 2.837029 6.410961 3.089704 3.646188 3.177600 2.899868 4.682163 2.153246 1.092606 2.165741 3.156014 5.814580 3.095617 4.204234 7.007500 4.095310 4.984146 4.917021 2.505753 3.070755 1.750543 0.000000 3.876578 4.571028 2.957082 5.389092 4.026732 3.640442 4.964611 2.862608 2.181082 1.092659 2.967925 6.119916 2.961027 3.212705 6.929122 3.184217 3.408000 3.374568 3.869433 3.185229 3.078498 2.539725 0.000000 5.039527 5.844439 3.691750 6.172117 5.161226 5.096707 6.260095 2.828571 2.173493 1.094699 4.659375 7.224541 4.540560 4.950056 8.159205 4.703234 5.090057 4.955274 3.815296 2.631321 2.509777 3.077053 1.770070 0.000000 3.595430 5.092839 4.329366 6.060239 5.132233 4.549936 6.337195 3.506254 2.169262 1.093001 3.983111 7.541518 3.382193 4.600873 8.482628 3.488696 4.676396 4.151071 4.333724 3.809119 2.496826 2.494303 1.763566 1.770894 0.000000 7.042835 9.322073 4.241392 3.227990 2.993439 4.205002 2.082136 5.523932 6.468506 7.283842 5.225801 1.091280 6.516746 5.303622 2.169771 7.643735 6.630440 7.670132 5.243425 6.188662 7.258944 6.106376 6.800607 7.860303 8.077939 0.000000 7.161875 8.770715 3.140717 3.690856 2.882778 4.316834 2.094404 4.635207 5.797486 6.444944 5.064963 1.092184 6.393149 4.892655 2.166350 7.369636 6.099507 7.219806 4.554837 5.056779 6.625489 5.725517 5.936960 6.821099 7.378118 1.780585 0.000000 4.879106 4.875940 3.284929 4.951172 3.045447 2.683111 2.523554 4.818031 4.995919 4.807408 2.143254 3.689083 3.390145 1.081583 3.831608 3.877601 2.147480 3.380441 5.414724 5.422226 6.088886 4.718300 3.830996 5.455719 5.379490 4.533958 4.049855 0.000000 7.620380 8.593832 5.283060 5.228392 4.228504 4.798311 2.644929 6.953123 7.689518 8.083744 5.311766 2.154542 6.657820 4.864647 1.092487 7.483332 5.932945 7.153252 7.010182 7.574338 8.661731 7.304187 7.309673 8.683919 8.803974 2.510846 3.072940 3.908976 0.000000 8.742009 9.678725 5.383597 5.608355 4.793605 5.811843 3.350986 7.044230 8.072040 8.544327 6.402129 2.132865 7.795427 5.918823 1.093283 8.639752 6.979305 8.262924 7.021987 7.473739 8.979680 7.879498 7.849076 8.969659 9.409531 2.502134 2.503942 4.885995 1.773607 0.000000 7.737245 8.004761 4.451105 5.525317 4.154087 4.903096 2.660240 6.271683 7.137463 7.342180 5.162797 2.155190 6.545786 4.424911 1.092370 7.213409 5.345846 6.679938 6.510724 6.682256 8.140380 6.992561 6.520680 7.760542 8.172537 3.075487 2.502030 3.348663 1.779538 1.774315 0.000000 2.847560 2.867353 6.079837 7.160064 5.949189 4.527945 6.640179 6.148601 4.993278 4.197431 3.402413 8.090306 2.148714 3.877448 8.623830 1.081322 3.409963 2.158075 6.871601 6.777212 5.621648 4.540057 3.778617 5.041677 3.591626 8.620540 8.381209 4.958888 8.525106 9.702800 8.292952 0.000000 5.618060 2.874888 5.000178 7.207293 5.310598 4.579640 4.997239 6.224800 6.025496 5.194828 3.393569 6.079804 3.867035 2.148331 5.964431 3.407724 1.081821 2.154966 7.080720 6.609631 7.061042 5.914429 4.114747 5.673646 5.489105 6.982393 6.324621 2.476130 5.987366 6.945304 5.219256 4.304080 0.000000 C11H15Cl2O2PS2 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 0 330.1262609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5531,-1.9296,1.9964;-4.9023,1.5085,-.524;1.4934,-.2459,-1.7515;3.2132,-1.2887,1.0874;1.9458,-.0404,.2985;.5467,-.0543,1.1596;2.2878,1.5311,.3805;1.3275,-2.0863,-1.9373;.0583,-2.6838,-1.3378;-1.2404,-2.1492,-1.9407;-.7101,.3532,.7449;3.5993,2.0696,-.0114;-1.7981,-.4566,1.0817;-.9234,1.5371,.0453;3.4792,3.5739,-.008;-3.0888,-.1049,.7034;-2.2072,1.8976,-.3494;-3.2724,1.067,-.0205;2.2269,-2.5374,-1.5168;1.3545,-2.2186,-3.022;.1218,-3.7659,-1.5021;.0621,-2.539,-.2549;-1.3454,-1.0737,-1.7788;-1.2743,-2.3346,-3.019;-2.1055,-2.6377,-1.485;4.3351,1.7147,.7122;3.8536,1.6858,-1.0018;-.0838,2.1766,-.1912;3.2017,3.9387,.9837;4.4446,4.0093,-.2796;2.7321,3.9061,-.7324;-3.9247,-.7401,.9624;-2.3688,2.8139,-.9012; 0.3649944 0.1792205 0.1559517 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= 526 RedAO= T EigKep= 1.03D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 8.08D-07 NBFU= 525 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2637.18891746796 -2637.18891747 1 2.630841018635e+03 -1.053479357138e+04 3.120080729659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246121931 LenY= 4245825451 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. PT631S 2024-02-14T13:37:01.000 -101.56794 -101.56438 -88.86552 -88.82151 -77.20512 -19.18669 -19.16844 -10.26870 -10.25609 -10.25174 -10.23398 -10.20666 -10.20476 -10.19923 -10.19867 -10.16886 -10.16170 -10.15170 -9.48268 -9.47895 -7.95227 -7.90938 -7.24739 -7.24351 -7.23753 -7.23697 -7.23383 -7.23347 -6.68685 -5.91592 -5.91218 -5.90641 -5.87386 -5.86604 -5.86584 -4.84958 -4.84817 -4.84672 -1.10486 -1.05909 -0.91838 -0.88455 -0.84176 -0.82232 -0.79051 -0.76725 -0.75738 -0.74546 -0.72487 -0.67232 -0.65622 -0.63603 -0.62417 -0.59456 -0.58032 -0.55078 -0.51957 -0.50703 -0.49646 -0.48309 -0.46731 -0.46465 -0.45985 -0.45480 -0.44713 -0.43697 -0.41683 -0.41072 -0.40646 -0.40487 -0.39908 -0.38853 -0.37609 -0.37291 -0.36366 -0.35903 -0.35676 -0.35422 -0.34505 -0.33218 -0.32723 -0.32528 -0.32397 -0.31356 -0.28110 -0.27238 -0.26281 -0.25253 -0.24895 -0.04394 -0.04042 -0.01996 -0.01367 -0.00117 0.00746 0.00814 0.01241 0.01649 0.02206 0.02795 0.03124 0.03454 0.03714 0.03779 0.04048 0.05118 0.05363 0.05842 0.06097 0.06547 0.06886 0.07050 0.07834 0.08098 0.08184 0.08757 0.08781 0.09046 0.09525 0.09765 0.10087 0.10272 0.10349 0.10988 0.11658 0.11745 0.12015 0.12395 0.12521 0.12934 0.13119 0.13247 0.13761 0.14086 0.14365 0.14672 0.15062 0.15632 0.15886 0.16103 0.16496 0.17044 0.17759 0.17906 0.17961 0.18386 0.18943 0.19324 0.19515 0.19670 0.20422 0.20566 0.20710 0.21242 0.21280 0.21481 0.21942 0.22226 0.22621 0.22662 0.23108 0.23155 0.23562 0.23959 0.24121 0.24582 0.24829 0.25161 0.25578 0.25972 0.26273 0.26643 0.27178 0.27425 0.27838 0.29061 0.29278 0.29533 0.30146 0.30539 0.30702 0.31014 0.31412 0.32183 0.32351 0.32915 0.33785 0.34618 0.35265 0.35603 0.36013 0.36384 0.36512 0.37304 0.38128 0.38597 0.38893 0.40005 0.40224 0.40775 0.42604 0.42777 0.43043 0.44136 0.44362 0.45526 0.46456 0.46539 0.47162 0.48038 0.49246 0.49919 0.50252 0.51024 0.51149 0.52149 0.53486 0.54469 0.54941 0.55179 0.56099 0.56606 0.56960 0.58379 0.58396 0.59841 0.60738 0.60991 0.61971 0.62664 0.63282 0.63553 0.64384 0.65204 0.65410 0.66101 0.66783 0.67058 0.67681 0.67969 0.68783 0.69010 0.69705 0.70543 0.70869 0.71723 0.72100 0.72791 0.73316 0.73568 0.73965 0.75195 0.75866 0.76193 0.76749 0.78388 0.79898 0.80223 0.81664 0.83519 0.83987 0.84133 0.84397 0.84747 0.85685 0.86122 0.86187 0.86540 0.87367 0.88014 0.89004 0.89288 0.89588 0.90069 0.90517 0.91541 0.92417 0.93532 0.94007 0.94576 0.94904 0.95977 0.96092 0.99011 0.99504 1.00477 1.01345 1.02309 1.02676 1.02951 1.03595 1.04284 1.06347 1.07107 1.08615 1.09313 1.10053 1.11570 1.13615 1.14603 1.15442 1.18605 1.18864 1.20172 1.21053 1.21846 1.23531 1.25138 1.26059 1.26424 1.27041 1.27449 1.28589 1.29645 1.32036 1.32322 1.33258 1.36875 1.40061 1.41244 1.46510 1.48041 1.49538 1.50268 1.50802 1.52889 1.53757 1.54154 1.55293 1.56391 1.57013 1.57254 1.58113 1.58899 1.59575 1.60080 1.61574 1.61644 1.62486 1.63348 1.64243 1.65429 1.65495 1.66648 1.67219 1.68519 1.69882 1.70092 1.71023 1.72670 1.73263 1.73963 1.74590 1.75958 1.77122 1.78709 1.79891 1.80767 1.81213 1.83409 1.84782 1.85356 1.85622 1.86522 1.86858 1.89027 1.90066 1.91298 1.92041 1.94680 1.95332 1.96798 1.97376 1.98822 2.00199 2.01543 2.02159 2.03365 2.04349 2.06363 2.06766 2.08057 2.10371 2.12342 2.13111 2.15975 2.16728 2.17672 2.21351 2.22118 2.24762 2.25555 2.27060 2.28648 2.31098 2.31315 2.33631 2.34094 2.36123 2.37185 2.37788 2.43047 2.43980 2.46763 2.48051 2.50060 2.50602 2.51940 2.52559 2.53409 2.56000 2.56349 2.56961 2.58549 2.58903 2.58960 2.62374 2.63606 2.64933 2.65938 2.66498 2.67295 2.69121 2.69757 2.70998 2.71847 2.74353 2.75360 2.76705 2.77705 2.78547 2.79216 2.79762 2.80337 2.82195 2.83457 2.84557 2.85369 2.87788 2.88706 2.89423 2.90098 2.92547 2.93903 2.95332 2.97496 3.02210 3.04552 3.07908 3.08575 3.09783 3.13788 3.17590 3.20653 3.22668 3.23094 3.27155 3.33196 3.34576 3.36765 3.41313 3.43009 3.55901 3.63010 3.75121 3.78264 3.80725 3.81746 3.82279 3.82559 3.83622 3.83823 3.85805 3.98842 4.06302 4.08789 4.14130 4.15093 4.23136 4.30190 4.82076 5.04448 5.08819 5.13016 5.19104 5.47320 5.63764 7.16206 7.93195 7.98984 9.77312 9.82297 13.93638 13.98099 13.99536 17.34578 17.37905 17.39263 17.46778 17.49851 17.50443 23.50122 23.84308 23.86355 23.87486 23.90342 23.93550 23.97824 24.00210 24.01418 24.06461 24.15105 25.85162 25.99944 26.11435 26.25611 26.63347 26.79914 49.90511 49.93149 163.29621 189.12290 189.18749 215.76529 215.82466 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 Cl Cl S S P O O 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 0.143211 0.393281 0.695279 0.001323 -0.942269 0.068225 0.040917 -0.735486 0.013343 -0.647738 -2.199339 -0.288996 1.307780 -0.312712 -0.475735 -0.294730 -0.557198 0.962388 0.239730 0.230096 0.165682 0.160103 0.161096 0.155030 0.161823 0.216418 0.208375 0.223493 0.167064 0.173383 0.161939 0.209708 0.194515 -0.00000 0.2812 2.6309 -4.7594 5.4455 -148.4423 -132.1115 -148.2109 14.9353 -8.4977 5.9745 -5.5207 10.8101 -5.2894 14.9353 -8.4977 5.9745 40.0408 21.5140 -18.7503 23.0435 38.0096 -7.8287 -1.8593 -6.9216 -23.6698 12.1134 -6014.8491 -2454.9236 -1385.9981 334.2422 -83.4944 77.2605 -4.3158 -24.3151 34.1915 -1342.4037 -1264.4234 -630.5170 -3.1410 -12.7493 -1.2574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-02-14T00:00:00.000 0 Wavefunction ProthiofosCONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2637.1889175 RMSD=3.466e-09 Dipole=0.4144383,-0.6778822,-1.9896364 Quadrupole=-3.3573359,6.296343,-2.9390071,0.5542472,-10.6647532,-9.358207 PG=C01 [X(C11H15Cl2O2P1S2)] 0 -1.6128784373 -0.1404963448 2.7531160118 0 -4.6685851467 -0.5996801758 -1.7013899567 0 1.9938172777 -1.0562667755 -0.7562330335 0 3.133529192 0.7682931375 1.9781572382 0 1.9458278421 0.6810565026 0.4391235712 0 0.3989103779 0.9591883509 0.9174886882 0 2.0829484548 1.8283408299 -0.6826132289 0 2.0805677395 -2.4081396253 0.5142178694 0 0.7835969431 -2.6620822746 1.2761879368 0 -0.3967421535 -3.0770828605 0.3984530461 0 -0.7691320328 0.6104578204 0.2606934274 0 3.3805965483 2.2062859654 -1.2630251781 0 -1.8077688863 0.0733688303 1.0260563229 0 -0.9496848534 0.804374419 -1.1054771464 0 3.0957368609 3.1406479813 -2.4134500462 0 -3.0107264304 -0.2927160615 0.4329856365 0 -2.1432299632 0.4336216726 -1.7153205572 0 -3.1556645012 -0.1168622243 -0.9378036028 0 2.9064240502 -2.1701466467 1.1855827506 0 2.3664220152 -3.2774678843 -0.0835285525 0 1.0029190393 -3.4577355993 1.9977960831 0 0.5266198419 -1.7784607615 1.8652247087 0 -0.6548680498 -2.2974136812 -0.3222349154 0 -0.1653183504 -3.9905562559 -0.1586600961 0 -1.2823318757 -3.2677221892 1.010039547 0 3.9689008204 2.6869860133 -0.4796243513 0 3.893147271 1.3005028354 -1.5942578096 0 -0.1551462067 1.2451978257 -1.692167247 0 2.5625601714 4.029556078 -2.0683528465 0 4.0427440484 3.4560924419 -2.8594769189 0 2.4992706842 2.6421017432 -3.1808819152 0 -3.8072281868 -0.7134645392 1.031159717 0 -2.2772156931 0.577045349 -2.7791883157 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H15Cl2O2PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 330.1262609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6129,-.1405,2.7531;-4.6686,-.5997,-1.7014;1.9938,-1.0563,-.7562;3.1335,.7683,1.9782;1.9458,.6811,.4391;.3989,.9592,.9175;2.0829,1.8283,-.6826;2.0806,-2.4081,.5142;.7836,-2.6621,1.2762;-.3967,-3.0771,.3985;-.7691,.6105,.2607;3.3806,2.2063,-1.263;-1.8078,.0734,1.0261;-.9497,.8044,-1.1055;3.0957,3.1406,-2.4135;-3.0107,-.2927,.433;-2.1432,.4336,-1.7153;-3.1557,-.1169,-.9378;2.9064,-2.1701,1.1856;2.3664,-3.2775,-.0835;1.0029,-3.4577,1.9978;.5266,-1.7785,1.8652;-.6549,-2.2974,-.3222;-.1653,-3.9906,-.1587;-1.2823,-3.2677,1.01;3.9689,2.687,-.4796;3.8931,1.3005,-1.5943;-.1551,1.2452,-1.6922;2.5626,4.0296,-2.0684;4.0427,3.4561,-2.8595;2.4993,2.6421,-3.1809;-3.8072,-.7135,1.0312;-2.2772,.577,-2.7792; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Prothiofos/gaussian/water/CONF74 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Prothiofos CONF74 water 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 35 35 32 32 31 16 16 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 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 844 544 89 89 2146.7189331490 33 33 33 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 -0.0452119421 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.421330 0.000000 5.114921 6.744583 0.000000 4.894369 8.734037 3.479203 0.000000 4.323644 7.069126 2.109377 1.945988 0.000000 2.937027 5.913384 3.067105 2.939319 1.642907 0.000000 5.416613 7.246820 2.886923 3.050757 1.610390 2.480269 0.000000 4.878157 7.330110 1.857184 3.652612 3.093045 3.785432 4.402292 0.000000 3.779260 6.545667 2.859023 4.216920 3.637036 3.659269 5.068443 1.525522 0.000000 3.955625 5.366145 3.336431 5.453916 4.428645 4.146558 5.601852 2.568648 1.528347 0.000000 2.736423 4.529894 3.383194 4.266774 2.721733 1.384672 3.241517 4.158965 3.761877 3.708855 0.000000 6.824337 8.535510 3.581096 3.554452 2.698555 3.898762 1.470922 5.112885 6.073962 6.703938 4.699855 0.000000 1.751130 4.009517 4.347952 5.079945 3.847501 2.380314 4.597517 4.641015 3.776299 3.508593 1.397502 6.058743 0.000000 4.027573 4.019540 3.499737 5.116907 3.284051 2.436199 3.228651 4.703838 4.548947 4.199198 1.391627 4.554285 2.411247 0.000000 7.722070 8.647646 4.644856 4.991564 3.938154 4.809032 2.396599 6.355380 7.254729 7.665793 5.337613 1.509190 6.729248 4.851227 0.000000 2.712961 2.719978 5.200260 6.423797 5.051307 3.664373 5.629295 5.513882 4.552118 3.819268 2.422840 7.068980 1.390273 2.796134 7.561685 0.000000 4.536277 2.728612 4.500531 6.449649 4.628525 3.697348 4.568622 5.557600 5.205653 4.454582 2.413306 5.818898 2.785222 1.390653 5.938194 2.428031 0.000000 4.000454 1.762131 5.237615 6.988582 5.343952 4.151505 5.593926 5.897156 5.186298 4.261472 2.767838 6.944458 2.389510 2.396484 7.202008 1.389602 1.390176 0.000000 5.196223 8.257224 2.417484 3.051914 3.099888 4.018985 4.489562 1.090601 2.180964 3.514685 4.700733 5.037230 5.223258 5.382036 6.418210 6.253305 6.379174 6.743416 0.000000 5.807063 7.699308 2.350553 4.605126 4.014969 4.777279 5.148645 1.093044 2.175515 2.812034 5.006611 5.700116 5.466549 5.357460 6.866778 6.171649 6.063983 6.419708 1.768730 0.000000 4.291501 7.349722 3.785975 4.732780 4.521962 4.587059 6.024422 2.112814 1.096305 2.159131 4.765279 6.954671 4.616594 5.622148 8.208389 5.345590 6.231224 6.088760 2.437398 2.494704 0.000000 2.837029 6.410961 3.089704 3.646188 3.177600 2.899868 4.682163 2.153246 1.092606 2.165741 3.156014 5.814580 3.095617 4.204234 7.007500 4.095310 4.984146 4.917021 2.505753 3.070755 1.750543 0.000000 3.876578 4.571028 2.957082 5.389092 4.026732 3.640442 4.964611 2.862608 2.181082 1.092659 2.967925 6.119916 2.961027 3.212705 6.929122 3.184217 3.408000 3.374568 3.869433 3.185229 3.078498 2.539725 0.000000 5.039527 5.844439 3.691750 6.172117 5.161226 5.096707 6.260095 2.828571 2.173493 1.094699 4.659375 7.224541 4.540560 4.950056 8.159205 4.703234 5.090057 4.955274 3.815296 2.631321 2.509777 3.077053 1.770070 0.000000 3.595430 5.092839 4.329366 6.060239 5.132233 4.549936 6.337195 3.506254 2.169262 1.093001 3.983111 7.541518 3.382193 4.600873 8.482628 3.488696 4.676396 4.151071 4.333724 3.809119 2.496826 2.494303 1.763566 1.770894 0.000000 7.042835 9.322073 4.241392 3.227990 2.993439 4.205002 2.082136 5.523932 6.468506 7.283842 5.225801 1.091280 6.516746 5.303622 2.169771 7.643735 6.630440 7.670132 5.243425 6.188662 7.258944 6.106376 6.800607 7.860303 8.077939 0.000000 7.161875 8.770715 3.140717 3.690856 2.882778 4.316834 2.094404 4.635207 5.797486 6.444944 5.064963 1.092184 6.393149 4.892655 2.166350 7.369636 6.099507 7.219806 4.554837 5.056779 6.625489 5.725517 5.936960 6.821099 7.378118 1.780585 0.000000 4.879106 4.875940 3.284929 4.951172 3.045447 2.683111 2.523554 4.818031 4.995919 4.807408 2.143254 3.689083 3.390145 1.081583 3.831608 3.877601 2.147480 3.380441 5.414724 5.422226 6.088886 4.718300 3.830996 5.455719 5.379490 4.533958 4.049855 0.000000 7.620380 8.593832 5.283060 5.228392 4.228504 4.798311 2.644929 6.953123 7.689518 8.083744 5.311766 2.154542 6.657820 4.864647 1.092487 7.483332 5.932945 7.153252 7.010182 7.574338 8.661731 7.304187 7.309673 8.683919 8.803974 2.510846 3.072940 3.908976 0.000000 8.742009 9.678725 5.383597 5.608355 4.793605 5.811843 3.350986 7.044230 8.072040 8.544327 6.402129 2.132865 7.795427 5.918823 1.093283 8.639752 6.979305 8.262924 7.021987 7.473739 8.979680 7.879498 7.849076 8.969659 9.409531 2.502134 2.503942 4.885995 1.773607 0.000000 7.737245 8.004761 4.451105 5.525317 4.154087 4.903096 2.660240 6.271683 7.137463 7.342180 5.162797 2.155190 6.545786 4.424911 1.092370 7.213409 5.345846 6.679938 6.510724 6.682256 8.140380 6.992561 6.520680 7.760542 8.172537 3.075487 2.502030 3.348663 1.779538 1.774315 0.000000 2.847560 2.867353 6.079837 7.160064 5.949189 4.527945 6.640179 6.148601 4.993278 4.197431 3.402413 8.090306 2.148714 3.877448 8.623830 1.081322 3.409963 2.158075 6.871601 6.777212 5.621648 4.540057 3.778617 5.041677 3.591626 8.620540 8.381209 4.958888 8.525106 9.702800 8.292952 0.000000 5.618060 2.874888 5.000178 7.207293 5.310598 4.579640 4.997239 6.224800 6.025496 5.194828 3.393569 6.079804 3.867035 2.148331 5.964431 3.407724 1.081821 2.154966 7.080720 6.609631 7.061042 5.914429 4.114747 5.673646 5.489105 6.982393 6.324621 2.476130 5.987366 6.945304 5.219256 4.304080 0.000000 C11H15Cl2O2PS2 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 0 330.1262609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5531,-1.9296,1.9964;-4.9023,1.5085,-.524;1.4934,-.2459,-1.7515;3.2132,-1.2887,1.0874;1.9458,-.0404,.2985;.5467,-.0543,1.1596;2.2878,1.5311,.3805;1.3275,-2.0863,-1.9373;.0583,-2.6838,-1.3378;-1.2404,-2.1492,-1.9407;-.7101,.3532,.7449;3.5993,2.0696,-.0114;-1.7981,-.4566,1.0817;-.9234,1.5371,.0453;3.4792,3.5739,-.008;-3.0888,-.1049,.7034;-2.2072,1.8976,-.3494;-3.2724,1.067,-.0205;2.2269,-2.5374,-1.5168;1.3545,-2.2186,-3.022;.1218,-3.7659,-1.5021;.0621,-2.539,-.2549;-1.3454,-1.0737,-1.7788;-1.2743,-2.3346,-3.019;-2.1055,-2.6377,-1.485;4.3351,1.7147,.7122;3.8536,1.6858,-1.0018;-.0838,2.1766,-.1912;3.2017,3.9387,.9837;4.4446,4.0093,-.2796;2.7321,3.9061,-.7324;-3.9247,-.7401,.9624;-2.3688,2.8139,-.9012; 0.3649944 0.1792205 0.1559517 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= 526 RedAO= T EigKep= 1.03D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 8.08D-07 NBFU= 525 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2637.18891746796 -2637.18891747 1 2.630841018635e+03 -1.053479357138e+04 3.120080729659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246121931 LenY= 4245825451 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 4.6948 264.09 0.0099 0.000 88 90 0.35062 88 91 -0.12328 88 92 0.10065 89 90 0.54657 89 92 0.15085 -2637.01638809 2 Singlet-A 4.8691 254.64 0.0167 0.000 86 90 -0.29071 87 91 0.12914 88 91 -0.29680 89 91 0.50321 3 Singlet-A 5.0048 247.73 0.1759 0.000 87 90 0.21397 88 90 0.55493 88 92 0.10160 89 90 -0.30848 4 Singlet-A 5.1353 241.43 0.0091 0.000 87 90 -0.17202 88 91 0.53144 89 91 0.39175 5 Singlet-A 5.2458 236.35 0.0939 0.000 85 90 0.14634 87 90 0.54125 87 92 0.14636 88 91 0.12496 89 90 0.23924 89 91 0.14847 89 93 0.11614 6 Singlet-A 5.4572 227.19 0.0080 0.000 85 90 -0.10276 86 90 -0.20223 87 91 0.59228 88 91 0.22072 89 91 -0.14537 89 92 -0.13194 7 Singlet-A 5.4625 226.97 0.0061 0.000 85 90 -0.32194 85 92 -0.14372 86 90 -0.26661 87 90 0.12991 88 90 -0.10399 88 92 0.11985 88 93 -0.21649 89 92 0.35094 89 93 0.23061 8 Singlet-A 5.5125 224.91 0.0112 0.000 85 90 0.11361 86 90 0.12124 87 90 -0.15976 87 93 0.14494 88 90 0.11620 88 92 -0.25016 88 93 -0.32625 89 92 -0.10282 89 93 0.44689 9 Singlet-A 5.5256 224.38 0.0376 0.000 85 90 0.39295 86 90 0.14440 86 92 0.13090 87 91 0.23175 88 92 0.26386 89 90 -0.12785 89 92 0.37186 10 Singlet-A 5.6505 219.42 0.0056 0.000 86 91 0.19436 87 90 -0.12588 87 92 0.20322 88 92 0.48972 88 93 -0.13633 89 92 -0.29754 89 93 0.12033 PT21328.300S 2024-02-14T13:52:03.000 -101.56794 -101.56438 -88.86552 -88.82151 -77.20512 -19.18669 -19.16844 -10.26870 -10.25609 -10.25174 -10.23398 -10.20666 -10.20476 -10.19923 -10.19867 -10.16886 -10.16170 -10.15170 -9.48268 -9.47895 -7.95227 -7.90938 -7.24739 -7.24351 -7.23753 -7.23697 -7.23383 -7.23347 -6.68685 -5.91592 -5.91218 -5.90641 -5.87386 -5.86604 -5.86584 -4.84958 -4.84817 -4.84672 -1.10486 -1.05909 -0.91838 -0.88455 -0.84176 -0.82232 -0.79051 -0.76725 -0.75738 -0.74546 -0.72487 -0.67232 -0.65622 -0.63603 -0.62417 -0.59456 -0.58032 -0.55078 -0.51957 -0.50703 -0.49646 -0.48309 -0.46731 -0.46465 -0.45985 -0.45480 -0.44713 -0.43697 -0.41683 -0.41072 -0.40646 -0.40487 -0.39908 -0.38853 -0.37609 -0.37291 -0.36366 -0.35903 -0.35676 -0.35422 -0.34505 -0.33218 -0.32723 -0.32528 -0.32397 -0.31356 -0.28110 -0.27238 -0.26281 -0.25253 -0.24895 -0.04394 -0.04042 -0.01996 -0.01367 -0.00117 0.00746 0.00814 0.01241 0.01649 0.02206 0.02795 0.03124 0.03454 0.03714 0.03779 0.04048 0.05118 0.05363 0.05842 0.06097 0.06547 0.06886 0.07050 0.07834 0.08098 0.08184 0.08757 0.08781 0.09046 0.09525 0.09765 0.10087 0.10272 0.10349 0.10988 0.11658 0.11745 0.12015 0.12395 0.12521 0.12934 0.13119 0.13247 0.13761 0.14086 0.14365 0.14672 0.15062 0.15632 0.15886 0.16103 0.16496 0.17044 0.17759 0.17906 0.17961 0.18386 0.18943 0.19324 0.19515 0.19670 0.20422 0.20566 0.20710 0.21242 0.21280 0.21481 0.21942 0.22226 0.22621 0.22662 0.23108 0.23155 0.23562 0.23959 0.24121 0.24582 0.24829 0.25161 0.25578 0.25972 0.26273 0.26643 0.27178 0.27425 0.27838 0.29061 0.29278 0.29533 0.30146 0.30539 0.30702 0.31014 0.31412 0.32183 0.32351 0.32915 0.33785 0.34618 0.35265 0.35603 0.36013 0.36384 0.36512 0.37304 0.38128 0.38597 0.38893 0.40005 0.40224 0.40775 0.42604 0.42777 0.43043 0.44136 0.44362 0.45526 0.46456 0.46539 0.47162 0.48038 0.49246 0.49919 0.50252 0.51024 0.51149 0.52149 0.53486 0.54469 0.54941 0.55179 0.56099 0.56606 0.56960 0.58379 0.58396 0.59841 0.60738 0.60991 0.61971 0.62664 0.63282 0.63553 0.64384 0.65204 0.65410 0.66101 0.66783 0.67058 0.67681 0.67969 0.68783 0.69010 0.69705 0.70543 0.70869 0.71723 0.72100 0.72791 0.73316 0.73568 0.73965 0.75195 0.75866 0.76193 0.76749 0.78388 0.79898 0.80223 0.81664 0.83519 0.83987 0.84133 0.84397 0.84747 0.85685 0.86122 0.86187 0.86540 0.87367 0.88014 0.89004 0.89288 0.89588 0.90069 0.90517 0.91541 0.92417 0.93532 0.94007 0.94576 0.94904 0.95977 0.96092 0.99011 0.99504 1.00477 1.01345 1.02309 1.02676 1.02951 1.03595 1.04284 1.06347 1.07107 1.08615 1.09313 1.10053 1.11570 1.13615 1.14603 1.15442 1.18605 1.18864 1.20172 1.21053 1.21846 1.23531 1.25138 1.26059 1.26424 1.27041 1.27449 1.28589 1.29645 1.32036 1.32322 1.33258 1.36875 1.40061 1.41244 1.46510 1.48041 1.49538 1.50268 1.50802 1.52889 1.53757 1.54154 1.55293 1.56391 1.57013 1.57254 1.58113 1.58899 1.59575 1.60080 1.61574 1.61644 1.62486 1.63348 1.64243 1.65429 1.65495 1.66648 1.67219 1.68519 1.69882 1.70092 1.71023 1.72670 1.73263 1.73963 1.74590 1.75958 1.77122 1.78709 1.79891 1.80767 1.81213 1.83409 1.84782 1.85356 1.85622 1.86522 1.86858 1.89027 1.90066 1.91298 1.92041 1.94680 1.95332 1.96798 1.97376 1.98822 2.00199 2.01543 2.02159 2.03365 2.04349 2.06363 2.06766 2.08057 2.10371 2.12342 2.13111 2.15975 2.16728 2.17672 2.21351 2.22118 2.24762 2.25555 2.27060 2.28648 2.31098 2.31315 2.33631 2.34094 2.36123 2.37185 2.37788 2.43047 2.43980 2.46763 2.48051 2.50060 2.50602 2.51940 2.52559 2.53409 2.56000 2.56349 2.56961 2.58549 2.58903 2.58960 2.62374 2.63606 2.64933 2.65938 2.66498 2.67295 2.69121 2.69757 2.70998 2.71847 2.74353 2.75360 2.76705 2.77705 2.78547 2.79216 2.79762 2.80337 2.82195 2.83457 2.84557 2.85369 2.87788 2.88706 2.89423 2.90098 2.92547 2.93903 2.95332 2.97496 3.02210 3.04552 3.07908 3.08575 3.09783 3.13788 3.17590 3.20653 3.22668 3.23094 3.27155 3.33196 3.34576 3.36765 3.41313 3.43009 3.55901 3.63010 3.75121 3.78264 3.80725 3.81746 3.82279 3.82559 3.83622 3.83823 3.85805 3.98842 4.06302 4.08789 4.14130 4.15093 4.23136 4.30190 4.82076 5.04448 5.08819 5.13016 5.19104 5.47320 5.63764 7.16206 7.93195 7.98984 9.77312 9.82297 13.93638 13.98099 13.99536 17.34578 17.37905 17.39263 17.46778 17.49851 17.50443 23.50122 23.84308 23.86355 23.87486 23.90342 23.93550 23.97824 24.00210 24.01418 24.06461 24.15105 25.85162 25.99944 26.11435 26.25611 26.63347 26.79914 49.90511 49.93149 163.29621 189.12290 189.18749 215.76529 215.82466 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 Cl Cl S S P O O 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 0.143211 0.393281 0.695279 0.001323 -0.942269 0.068225 0.040917 -0.735486 0.013343 -0.647738 -2.199339 -0.288996 1.307780 -0.312712 -0.475735 -0.294730 -0.557198 0.962388 0.239730 0.230096 0.165682 0.160103 0.161096 0.155030 0.161823 0.216418 0.208375 0.223493 0.167064 0.173383 0.161939 0.209708 0.194515 0.00000 0.2812 2.6309 -4.7594 5.4455 -148.4423 -132.1115 -148.2109 14.9353 -8.4977 5.9745 -5.5207 10.8101 -5.2894 14.9353 -8.4977 5.9745 40.0408 21.5140 -18.7503 23.0435 38.0096 -7.8287 -1.8593 -6.9216 -23.6698 12.1134 -6014.8491 -2454.9236 -1385.9981 334.2422 -83.4944 77.2605 -4.3158 -24.3151 34.1915 -1342.4037 -1264.4234 -630.5170 -3.1410 -12.7493 -1.2574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-02-14T00:00:00.000 0 Electronic spectrum Prothiofos CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2637.1889175 RMSD=4.716e-09 PG=C01 [X(C11H15Cl2O2P1S2)] 0 -1.6128784373 -0.1404963448 2.7531160118 0 -4.6685851467 -0.5996801758 -1.7013899567 0 1.9938172777 -1.0562667755 -0.7562330335 0 3.133529192 0.7682931375 1.9781572382 0 1.9458278421 0.6810565026 0.4391235712 0 0.3989103779 0.9591883509 0.9174886882 0 2.0829484548 1.8283408299 -0.6826132289 0 2.0805677395 -2.4081396253 0.5142178694 0 0.7835969431 -2.6620822746 1.2761879368 0 -0.3967421535 -3.0770828605 0.3984530461 0 -0.7691320328 0.6104578204 0.2606934274 0 3.3805965483 2.2062859654 -1.2630251781 0 -1.8077688863 0.0733688303 1.0260563229 0 -0.9496848534 0.804374419 -1.1054771464 0 3.0957368609 3.1406479813 -2.4134500462 0 -3.0107264304 -0.2927160615 0.4329856365 0 -2.1432299632 0.4336216726 -1.7153205572 0 -3.1556645012 -0.1168622243 -0.9378036028 0 2.9064240502 -2.1701466467 1.1855827506 0 2.3664220152 -3.2774678843 -0.0835285525 0 1.0029190393 -3.4577355993 1.9977960831 0 0.5266198419 -1.7784607615 1.8652247087 0 -0.6548680498 -2.2974136812 -0.3222349154 0 -0.1653183504 -3.9905562559 -0.1586600961 0 -1.2823318757 -3.2677221892 1.010039547 0 3.9689008204 2.6869860133 -0.4796243513 0 3.893147271 1.3005028354 -1.5942578096 0 -0.1551462067 1.2451978257 -1.692167247 0 2.5625601714 4.029556078 -2.0683528465 0 4.0427440484 3.4560924419 -2.8594769189 0 2.4992706842 2.6421017432 -3.1808819152 0 -3.8072281868 -0.7134645392 1.031159717 0 -2.2772156931 0.577045349 -2.7791883157 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H15Cl2O2PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 330.1262609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6129,-.1405,2.7531;-4.6686,-.5997,-1.7014;1.9938,-1.0563,-.7562;3.1335,.7683,1.9782;1.9458,.6811,.4391;.3989,.9592,.9175;2.0829,1.8283,-.6826;2.0806,-2.4081,.5142;.7836,-2.6621,1.2762;-.3967,-3.0771,.3985;-.7691,.6105,.2607;3.3806,2.2063,-1.263;-1.8078,.0734,1.0261;-.9497,.8044,-1.1055;3.0957,3.1406,-2.4135;-3.0107,-.2927,.433;-2.1432,.4336,-1.7153;-3.1557,-.1169,-.9378;2.9064,-2.1701,1.1856;2.3664,-3.2775,-.0835;1.0029,-3.4577,1.9978;.5266,-1.7785,1.8652;-.6549,-2.2974,-.3222;-.1653,-3.9906,-.1587;-1.2823,-3.2677,1.01;3.9689,2.687,-.4796;3.8931,1.3005,-1.5943;-.1551,1.2452,-1.6922;2.5626,4.0296,-2.0684;4.0427,3.4561,-2.8595;2.4993,2.6421,-3.1809;-3.8072,-.7135,1.0312;-2.2772,.577,-2.7792; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Prothiofos/gaussian/water/CONF74 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Prothiofos CONF74 water 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 35 35 32 32 31 16 16 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 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 985 A 877 A 877 1285 985 89 89 2146.7189331490 33 33 33 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 -0.0452119421 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.421330 0.000000 5.114921 6.744583 0.000000 4.894369 8.734037 3.479203 0.000000 4.323644 7.069126 2.109377 1.945988 0.000000 2.937027 5.913384 3.067105 2.939319 1.642907 0.000000 5.416613 7.246820 2.886923 3.050757 1.610390 2.480269 0.000000 4.878157 7.330110 1.857184 3.652612 3.093045 3.785432 4.402292 0.000000 3.779260 6.545667 2.859023 4.216920 3.637036 3.659269 5.068443 1.525522 0.000000 3.955625 5.366145 3.336431 5.453916 4.428645 4.146558 5.601852 2.568648 1.528347 0.000000 2.736423 4.529894 3.383194 4.266774 2.721733 1.384672 3.241517 4.158965 3.761877 3.708855 0.000000 6.824337 8.535510 3.581096 3.554452 2.698555 3.898762 1.470922 5.112885 6.073962 6.703938 4.699855 0.000000 1.751130 4.009517 4.347952 5.079945 3.847501 2.380314 4.597517 4.641015 3.776299 3.508593 1.397502 6.058743 0.000000 4.027573 4.019540 3.499737 5.116907 3.284051 2.436199 3.228651 4.703838 4.548947 4.199198 1.391627 4.554285 2.411247 0.000000 7.722070 8.647646 4.644856 4.991564 3.938154 4.809032 2.396599 6.355380 7.254729 7.665793 5.337613 1.509190 6.729248 4.851227 0.000000 2.712961 2.719978 5.200260 6.423797 5.051307 3.664373 5.629295 5.513882 4.552118 3.819268 2.422840 7.068980 1.390273 2.796134 7.561685 0.000000 4.536277 2.728612 4.500531 6.449649 4.628525 3.697348 4.568622 5.557600 5.205653 4.454582 2.413306 5.818898 2.785222 1.390653 5.938194 2.428031 0.000000 4.000454 1.762131 5.237615 6.988582 5.343952 4.151505 5.593926 5.897156 5.186298 4.261472 2.767838 6.944458 2.389510 2.396484 7.202008 1.389602 1.390176 0.000000 5.196223 8.257224 2.417484 3.051914 3.099888 4.018985 4.489562 1.090601 2.180964 3.514685 4.700733 5.037230 5.223258 5.382036 6.418210 6.253305 6.379174 6.743416 0.000000 5.807063 7.699308 2.350553 4.605126 4.014969 4.777279 5.148645 1.093044 2.175515 2.812034 5.006611 5.700116 5.466549 5.357460 6.866778 6.171649 6.063983 6.419708 1.768730 0.000000 4.291501 7.349722 3.785975 4.732780 4.521962 4.587059 6.024422 2.112814 1.096305 2.159131 4.765279 6.954671 4.616594 5.622148 8.208389 5.345590 6.231224 6.088760 2.437398 2.494704 0.000000 2.837029 6.410961 3.089704 3.646188 3.177600 2.899868 4.682163 2.153246 1.092606 2.165741 3.156014 5.814580 3.095617 4.204234 7.007500 4.095310 4.984146 4.917021 2.505753 3.070755 1.750543 0.000000 3.876578 4.571028 2.957082 5.389092 4.026732 3.640442 4.964611 2.862608 2.181082 1.092659 2.967925 6.119916 2.961027 3.212705 6.929122 3.184217 3.408000 3.374568 3.869433 3.185229 3.078498 2.539725 0.000000 5.039527 5.844439 3.691750 6.172117 5.161226 5.096707 6.260095 2.828571 2.173493 1.094699 4.659375 7.224541 4.540560 4.950056 8.159205 4.703234 5.090057 4.955274 3.815296 2.631321 2.509777 3.077053 1.770070 0.000000 3.595430 5.092839 4.329366 6.060239 5.132233 4.549936 6.337195 3.506254 2.169262 1.093001 3.983111 7.541518 3.382193 4.600873 8.482628 3.488696 4.676396 4.151071 4.333724 3.809119 2.496826 2.494303 1.763566 1.770894 0.000000 7.042835 9.322073 4.241392 3.227990 2.993439 4.205002 2.082136 5.523932 6.468506 7.283842 5.225801 1.091280 6.516746 5.303622 2.169771 7.643735 6.630440 7.670132 5.243425 6.188662 7.258944 6.106376 6.800607 7.860303 8.077939 0.000000 7.161875 8.770715 3.140717 3.690856 2.882778 4.316834 2.094404 4.635207 5.797486 6.444944 5.064963 1.092184 6.393149 4.892655 2.166350 7.369636 6.099507 7.219806 4.554837 5.056779 6.625489 5.725517 5.936960 6.821099 7.378118 1.780585 0.000000 4.879106 4.875940 3.284929 4.951172 3.045447 2.683111 2.523554 4.818031 4.995919 4.807408 2.143254 3.689083 3.390145 1.081583 3.831608 3.877601 2.147480 3.380441 5.414724 5.422226 6.088886 4.718300 3.830996 5.455719 5.379490 4.533958 4.049855 0.000000 7.620380 8.593832 5.283060 5.228392 4.228504 4.798311 2.644929 6.953123 7.689518 8.083744 5.311766 2.154542 6.657820 4.864647 1.092487 7.483332 5.932945 7.153252 7.010182 7.574338 8.661731 7.304187 7.309673 8.683919 8.803974 2.510846 3.072940 3.908976 0.000000 8.742009 9.678725 5.383597 5.608355 4.793605 5.811843 3.350986 7.044230 8.072040 8.544327 6.402129 2.132865 7.795427 5.918823 1.093283 8.639752 6.979305 8.262924 7.021987 7.473739 8.979680 7.879498 7.849076 8.969659 9.409531 2.502134 2.503942 4.885995 1.773607 0.000000 7.737245 8.004761 4.451105 5.525317 4.154087 4.903096 2.660240 6.271683 7.137463 7.342180 5.162797 2.155190 6.545786 4.424911 1.092370 7.213409 5.345846 6.679938 6.510724 6.682256 8.140380 6.992561 6.520680 7.760542 8.172537 3.075487 2.502030 3.348663 1.779538 1.774315 0.000000 2.847560 2.867353 6.079837 7.160064 5.949189 4.527945 6.640179 6.148601 4.993278 4.197431 3.402413 8.090306 2.148714 3.877448 8.623830 1.081322 3.409963 2.158075 6.871601 6.777212 5.621648 4.540057 3.778617 5.041677 3.591626 8.620540 8.381209 4.958888 8.525106 9.702800 8.292952 0.000000 5.618060 2.874888 5.000178 7.207293 5.310598 4.579640 4.997239 6.224800 6.025496 5.194828 3.393569 6.079804 3.867035 2.148331 5.964431 3.407724 1.081821 2.154966 7.080720 6.609631 7.061042 5.914429 4.114747 5.673646 5.489105 6.982393 6.324621 2.476130 5.987366 6.945304 5.219256 4.304080 0.000000 C11H15Cl2O2PS2 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 0 330.1262609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;6;7;5;3;4;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0S0S0P0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5531,-1.9296,1.9964;-4.9023,1.5085,-.524;1.4934,-.2459,-1.7515;3.2132,-1.2887,1.0874;1.9458,-.0404,.2985;.5467,-.0543,1.1596;2.2878,1.5311,.3805;1.3275,-2.0863,-1.9373;.0583,-2.6838,-1.3378;-1.2404,-2.1492,-1.9407;-.7101,.3532,.7449;3.5993,2.0696,-.0114;-1.7981,-.4566,1.0817;-.9234,1.5371,.0453;3.4792,3.5739,-.008;-3.0888,-.1049,.7034;-2.2072,1.8976,-.3494;-3.2724,1.067,-.0205;2.2269,-2.5374,-1.5168;1.3545,-2.2186,-3.022;.1218,-3.7659,-1.5021;.0621,-2.539,-.2549;-1.3454,-1.0737,-1.7788;-1.2743,-2.3346,-3.019;-2.1055,-2.6377,-1.485;4.3351,1.7147,.7122;3.8536,1.6858,-1.0018;-.0838,2.1766,-.1912;3.2017,3.9387,.9837;4.4446,4.0093,-.2796;2.7321,3.9061,-.7324;-3.9247,-.7401,.9624;-2.3688,2.8139,-.9012; 0.3649944 0.1792205 0.1559517 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= 877 RedAO= T EigKep= 1.31D-06 NBF= 877 NBsUse= 874 1.00D-06 EigRej= 9.68D-07 NBFU= 874 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= 968 968 968 968 968 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2637.19296790852 -2637.27584099174 -0.082873083219 -2637.27252398486 0.003317006879 -2637.27824680839 -0.005722823538 -2637.27832417899 -0.000077370592 -2637.27833001103 -0.000005832040 -2637.27833116091 -0.000001149884 -2637.27833121633 -0.000000055416 -2637.27833122471 -0.000000008379 -2637.27833122543 -0.000000000722 -2637.27833122536 0.000000000069 -2637.27833122536 -0.000000000003 -2637.27833122551 -0.000000000150 -2637.27833123 13 2.630530170800e+03 -1.053522241589e+04 3.120731008243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244759703 LenY= 4243788493 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. PT23574.600S 2024-02-14T14:08:34.000 -101.56575 -101.56212 -88.86247 -88.81790 -77.19159 -19.18415 -19.16610 -10.26553 -10.25307 -10.24904 -10.23115 -10.20391 -10.20227 -10.19679 -10.19619 -10.16723 -10.15997 -10.15046 -9.48057 -9.47680 -7.94824 -7.90528 -7.24454 -7.24063 -7.23582 -7.23527 -7.23206 -7.23170 -6.66971 -5.91134 -5.90823 -5.90329 -5.86876 -5.86254 -5.86240 -4.83281 -4.83148 -4.82979 -1.09743 -1.05243 -0.91461 -0.88091 -0.83844 -0.81763 -0.78553 -0.76456 -0.75409 -0.74211 -0.71914 -0.66861 -0.65272 -0.63307 -0.62085 -0.59208 -0.57734 -0.54667 -0.51651 -0.50400 -0.49316 -0.48098 -0.46506 -0.46222 -0.45808 -0.45252 -0.44471 -0.43520 -0.41452 -0.40812 -0.40495 -0.40247 -0.39734 -0.38724 -0.37490 -0.37177 -0.36197 -0.35713 -0.35568 -0.35207 -0.34413 -0.33115 -0.32626 -0.32394 -0.32266 -0.31147 -0.27931 -0.27103 -0.26137 -0.25125 -0.24786 -0.04298 -0.04051 -0.01956 -0.01449 -0.00178 0.00664 0.00741 0.01135 0.01558 0.02094 0.02742 0.02967 0.03303 0.03540 0.03596 0.03837 0.04944 0.05145 0.05629 0.05910 0.06327 0.06651 0.06844 0.07660 0.07840 0.07960 0.08480 0.08566 0.08791 0.09206 0.09505 0.09803 0.09979 0.10089 0.10674 0.11325 0.11419 0.11767 0.12120 0.12160 0.12379 0.12737 0.12866 0.13301 0.13664 0.13885 0.14228 0.14500 0.15022 0.15250 0.15502 0.16034 0.16483 0.17123 0.17230 0.17286 0.17624 0.18266 0.18459 0.18682 0.19049 0.19622 0.19792 0.20005 0.20156 0.20251 0.20984 0.21153 0.21293 0.21669 0.21873 0.22026 0.22215 0.22626 0.22721 0.23121 0.23329 0.23647 0.23723 0.23913 0.24525 0.24981 0.25146 0.25429 0.25995 0.26201 0.26379 0.26950 0.27720 0.28121 0.28256 0.28675 0.28923 0.29164 0.29793 0.29948 0.30112 0.30212 0.30358 0.30922 0.31598 0.31980 0.32532 0.32991 0.33178 0.33433 0.33830 0.33955 0.34470 0.34792 0.34913 0.35297 0.35787 0.35941 0.36566 0.36737 0.36982 0.37494 0.38375 0.38658 0.38844 0.39352 0.39755 0.40580 0.40782 0.41209 0.41449 0.41544 0.42654 0.42890 0.43472 0.43670 0.44489 0.44934 0.45481 0.45881 0.46093 0.46478 0.47224 0.47354 0.48108 0.48276 0.48607 0.48955 0.49323 0.49912 0.50178 0.51233 0.51666 0.51714 0.52180 0.52438 0.52648 0.53265 0.53888 0.54211 0.54773 0.55469 0.55831 0.56431 0.56861 0.56909 0.57499 0.57802 0.58148 0.58521 0.59132 0.59540 0.59793 0.60103 0.60538 0.60764 0.61125 0.61446 0.61667 0.62232 0.62348 0.63204 0.63481 0.64046 0.64362 0.64946 0.65078 0.65960 0.66099 0.67176 0.67946 0.68202 0.68816 0.69235 0.69595 0.70149 0.70492 0.70887 0.71757 0.72449 0.72976 0.73113 0.73367 0.74905 0.75000 0.75837 0.76057 0.77010 0.77816 0.77893 0.78404 0.78916 0.79747 0.80646 0.81161 0.81804 0.82254 0.83702 0.84296 0.84812 0.85747 0.85990 0.87906 0.88166 0.89145 0.89534 0.89980 0.90396 0.91484 0.91977 0.92583 0.92894 0.93824 0.94362 0.95473 0.95605 0.96025 0.96739 0.97824 0.98144 0.98816 0.99395 1.00041 1.00834 1.01420 1.02518 1.03221 1.03844 1.04428 1.05237 1.05971 1.06305 1.06742 1.07395 1.07715 1.08035 1.08797 1.09631 1.10633 1.10742 1.11089 1.11582 1.11937 1.12203 1.12903 1.13257 1.13743 1.14151 1.14455 1.15148 1.15440 1.15502 1.15990 1.16616 1.17129 1.17357 1.18138 1.18456 1.18942 1.19316 1.20382 1.21020 1.21264 1.21882 1.22227 1.22802 1.23496 1.23961 1.24662 1.24884 1.25425 1.25914 1.26157 1.26646 1.26835 1.27664 1.28004 1.28609 1.29635 1.30365 1.30811 1.30951 1.31179 1.31612 1.32130 1.32549 1.32796 1.33750 1.33856 1.34410 1.34773 1.35330 1.35999 1.36828 1.37338 1.37761 1.38075 1.38843 1.39335 1.39747 1.40278 1.40645 1.41082 1.42253 1.42659 1.43797 1.43933 1.44390 1.45033 1.45468 1.45773 1.46376 1.46979 1.47757 1.48253 1.49144 1.50094 1.51111 1.51550 1.52294 1.52566 1.53355 1.54299 1.55160 1.55569 1.55927 1.57415 1.58160 1.58717 1.59895 1.62527 1.63991 1.64564 1.64772 1.65300 1.66791 1.66990 1.67575 1.68225 1.68696 1.69268 1.70129 1.71305 1.71859 1.72832 1.73291 1.73458 1.73787 1.75672 1.76745 1.77494 1.81042 1.82359 1.83198 1.83842 1.84886 1.85078 1.86236 1.86992 1.88498 1.89200 1.89486 1.90493 1.91742 1.92742 1.93754 1.94252 1.96083 1.97437 1.97751 1.99506 2.00315 2.00717 2.01328 2.02115 2.02858 2.03872 2.04448 2.05055 2.05975 2.07042 2.07212 2.08427 2.09217 2.10086 2.10963 2.11731 2.11849 2.12534 2.13270 2.14131 2.15155 2.15605 2.16432 2.17517 2.18278 2.19010 2.19673 2.20830 2.21208 2.21758 2.23392 2.23584 2.24797 2.26187 2.27271 2.27992 2.28487 2.29737 2.29927 2.30730 2.31618 2.32855 2.34169 2.34343 2.35989 2.37138 2.38392 2.38892 2.40155 2.41681 2.42074 2.43217 2.43782 2.45820 2.47222 2.48968 2.50393 2.52594 2.52787 2.54130 2.55729 2.59016 2.60523 2.63376 2.67372 2.68138 2.69534 2.69989 2.72317 2.74762 2.77932 2.79181 2.80211 2.80828 2.81006 2.82093 2.83007 2.83887 2.84633 2.85780 2.86557 2.88022 2.88833 2.89832 2.90289 2.91910 2.93064 2.94127 2.94313 2.95126 2.95448 2.96007 2.98785 2.99581 3.00543 3.01728 3.02527 3.03104 3.04226 3.06549 3.07612 3.07964 3.08695 3.09620 3.11314 3.12064 3.15098 3.15383 3.16607 3.17451 3.18747 3.19561 3.19767 3.20694 3.22877 3.23451 3.24007 3.24414 3.25165 3.25993 3.26700 3.28597 3.29387 3.31121 3.31655 3.32072 3.32728 3.33396 3.34552 3.34942 3.37005 3.37275 3.38528 3.39049 3.39879 3.40062 3.42695 3.44333 3.46217 3.47511 3.49390 3.50066 3.53128 3.54428 3.57028 3.58606 3.59369 3.61244 3.62121 3.63597 3.63919 3.64731 3.65928 3.66209 3.67257 3.68298 3.68408 3.70669 3.72312 3.75717 3.77152 3.79035 3.81940 3.82495 3.83965 3.84966 3.85712 3.88109 3.89972 3.91368 3.93481 3.94015 3.95258 3.99177 4.03420 4.05465 4.07496 4.09296 4.09379 4.12004 4.14790 4.17994 4.18396 4.20627 4.23465 4.24506 4.26074 4.26735 4.27038 4.28761 4.29318 4.30461 4.30994 4.31416 4.32277 4.33828 4.34581 4.34728 4.35916 4.37588 4.37754 4.39142 4.39929 4.40650 4.42212 4.42710 4.45780 4.46991 4.47069 4.50037 4.50598 4.52054 4.52472 4.52738 4.53135 4.53697 4.55108 4.57595 4.58546 4.60202 4.61195 4.62528 4.63964 4.65009 4.66071 4.67556 4.69004 4.69672 4.71485 4.72435 4.72694 4.73729 4.79369 4.81586 4.82481 4.84007 4.87528 4.89758 4.90184 4.90653 4.93460 5.00004 5.04046 5.04500 5.09406 5.13809 5.15262 5.17350 5.18235 5.20564 5.21026 5.22429 5.23899 5.24211 5.25481 5.26508 5.27184 5.28662 5.30604 5.32826 5.34275 5.37445 5.41482 5.43708 5.46461 5.48890 5.51782 5.53803 5.54558 5.55672 5.57006 5.60292 5.61326 5.63758 5.74040 5.75327 5.76368 5.76961 5.79332 5.81231 5.82315 5.83479 5.84419 5.85486 5.85731 5.88137 5.90844 5.93404 5.96424 6.13559 6.19242 6.34026 6.42307 6.60567 6.70731 7.09923 7.12002 7.13600 7.15819 7.16794 7.18760 7.20440 7.20812 7.21750 7.26348 7.26976 7.27954 7.29312 7.29575 7.34961 7.35703 7.38312 7.41448 7.42345 7.42634 7.42958 7.43463 7.47055 7.52850 7.60013 7.60833 7.63873 7.65325 7.67539 7.74806 7.75214 7.83653 7.85375 7.87676 7.88627 7.92281 7.92858 7.93198 7.95263 7.96641 8.00837 8.02068 8.03775 8.13541 8.17149 8.22246 8.24251 8.24538 8.25964 8.27658 8.32619 8.38482 8.38635 8.40213 8.41208 8.42996 8.57028 9.35502 10.02619 10.10639 14.24120 14.29026 14.32627 14.40615 14.41123 14.42700 14.45343 14.48475 14.55747 14.71109 14.77172 14.90652 15.02325 17.49189 17.51219 17.57394 17.76857 17.81388 17.95133 23.92053 24.17130 24.23055 24.37808 24.51586 24.52644 24.92697 24.93970 25.34423 25.39346 25.78100 26.05388 26.29653 26.84733 27.21788 28.09081 28.47619 50.17077 50.22995 164.07256 189.34786 189.42224 216.03621 216.12449 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 Cl Cl S S P O O 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 -0.659470 -0.360175 -0.355927 -0.647488 0.684494 -0.646267 -0.358234 -0.508368 0.166303 -0.670533 0.806872 0.087982 0.747122 0.127976 -0.523062 -0.613943 -0.777414 0.872360 0.204282 0.183589 0.141874 0.182481 0.201446 0.160124 0.140363 0.190470 0.188924 0.197918 0.162307 0.165343 0.159781 0.175494 0.173377 -0.00000 0.2513 2.6837 -4.5750 5.3100 -148.7676 -131.4920 -147.1020 14.8390 -8.3814 6.0451 -6.3138 10.9619 -4.6481 14.8390 -8.3814 6.0451 40.4554 21.3647 -17.4304 23.5601 36.6420 -7.2054 -1.2349 -6.4232 -22.9711 11.7784 -6018.8619 -2453.0706 -1380.6510 328.9727 -85.3264 75.3488 -2.6685 -24.1855 33.3072 -1341.7167 -1259.7563 -629.8282 -1.2748 -12.3444 -1.1674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-02-14T00:00:00.000 0 Single Point Prothiofos CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2637.2783312 RMSD=1.189e-09 Dipole=0.3843251,-0.6145333,-1.9593451 Quadrupole=-3.903553,6.6185102,-2.7149572,0.3306669,-10.6492786,-9.1771294 PG=C01 [X(C11H15Cl2O2P1S2)] 0 -1.6128784373 -0.1404963448 2.7531160118 0 -4.6685851467 -0.5996801758 -1.7013899567 0 1.9938172777 -1.0562667755 -0.7562330335 0 3.133529192 0.7682931375 1.9781572382 0 1.9458278421 0.6810565026 0.4391235712 0 0.3989103779 0.9591883509 0.9174886882 0 2.0829484548 1.8283408299 -0.6826132289 0 2.0805677395 -2.4081396253 0.5142178694 0 0.7835969431 -2.6620822746 1.2761879368 0 -0.3967421535 -3.0770828605 0.3984530461 0 -0.7691320328 0.6104578204 0.2606934274 0 3.3805965483 2.2062859654 -1.2630251781 0 -1.8077688863 0.0733688303 1.0260563229 0 -0.9496848534 0.804374419 -1.1054771464 0 3.0957368609 3.1406479813 -2.4134500462 0 -3.0107264304 -0.2927160615 0.4329856365 0 -2.1432299632 0.4336216726 -1.7153205572 0 -3.1556645012 -0.1168622243 -0.9378036028 0 2.9064240502 -2.1701466467 1.1855827506 0 2.3664220152 -3.2774678843 -0.0835285525 0 1.0029190393 -3.4577355993 1.9977960831 0 0.5266198419 -1.7784607615 1.8652247087 0 -0.6548680498 -2.2974136812 -0.3222349154 0 -0.1653183504 -3.9905562559 -0.1586600961 0 -1.2823318757 -3.2677221892 1.010039547 0 3.9689008204 2.6869860133 -0.4796243513 0 3.893147271 1.3005028354 -1.5942578096 0 -0.1551462067 1.2451978257 -1.692167247 0 2.5625601714 4.029556078 -2.0683528465 0 4.0427440484 3.4560924419 -2.8594769189 0 2.4992706842 2.6421017432 -3.1808819152 0 -3.8072281868 -0.7134645392 1.031159717 0 -2.2772156931 0.577045349 -2.7791883157