Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Prothiofos CONF163 water EM64L-G16RevC.01 24-Sep-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:-.7473,.6686,-2.5513;-4.8551,-1.4986,.1401;2.0548,-.759,-.7503;1.7327,.3191,2.4527;1.6206,.7681,.5874;.2091,1.4392,.1066;2.4951,1.9878,.0541;1.8258,-2.2769,.2444;.3822,-2.716,.3968;-.2927,-3.0826,-.9136;-.9677,.743,.136;3.9039,2.0987,.3557;-1.532,.3173,-1.0616;-1.6281,.5034,1.3305;4.2365,3.5558,.5406;-2.7354,-.369,-1.0682;-2.8289,-.1853,1.3388;-3.3637,-.6249,.1389;2.3088,-2.1187,1.2084;2.4076,-3.027,-.2952;.3891,-3.5859,1.0585;-.1876,-1.9453,.9198;-.2989,-2.2479,-1.6156;.2185,-3.9163,-1.3985;-1.3287,-3.3791,-.7481;4.1412,1.5319,1.2582;4.4617,1.6643,-.4745;-1.2058,.862,2.2588;5.3035,3.6542,.7418;4.011,4.1369,-.3538;3.6939,3.9831,1.3842;-3.1662,-.7016,-2.0023;-3.3364,-.3721,2.2747; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488706/Gau-3062681.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488706/" chk=opt-b3lyp-pople.chk #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 CONF163 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 1.72 1.7285 2.076 1.8292 1.9218 1.6353 1.5928 1.3677 1.445 1.5166 1.0898 1.0919 1.519 1.093 1.0919 1.0907 1.0915 1.0902 1.3906 1.3857 1.5059 1.0918 1.0904 1.3854 1.3843 1.0811 1.0903 1.0902 1.0902 1.3847 1.0811 1.3854 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 103.5242 116.1901 107.0371 103.4592 115.5681 118.1546 93.5064 121.8344 121.6147 114.4622 107.7572 103.5726 112.0228 110.9788 107.4997 113.9567 106.5761 109.9101 109.453 110.5918 105.9707 111.905 111.0677 110.9078 107.5367 107.4889 107.7413 119.1073 121.1057 119.7374 108.3729 110.1522 108.0145 110.6592 111.4704 108.1381 119.887 119.558 120.5456 120.3068 119.7773 119.9148 109.032 111.6731 111.3649 107.8037 107.9891 108.8458 118.787 120.1772 121.0344 119.1757 119.8986 120.9257 119.0495 119.5295 121.4182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20.4348 -110.3908 151.6126 80.3892 -44.9383 -158.6495 65.6284 -65.5443 170.857 -80.6193 49.3815 170.9296 -107.3403 75.2262 -144.2461 -23.0555 94.8519 62.7101 -176.4603 -62.0583 -174.2347 -53.4051 60.9969 -54.0696 66.76 -178.838 -59.3359 60.8577 -179.3587 -178.5462 -58.3526 61.431 65.0677 -174.7387 -54.9551 0.0518 -178.8283 177.5211 -1.359 178.9972 -0.6152 1.5796 -178.0327 -178.4642 -59.4433 62.4747 60.6587 179.6796 -58.4025 -59.7266 59.2943 -178.7877 -178.9967 1.431 -0.1129 -179.6853 -0.3273 179.744 179.2845 -0.6442 -179.2136 1.396 0.3549 -179.0354 179.4312 -1.1813 -0.6409 178.7466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2180.5755424233 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= 1.57D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 8.02D-07 NBFU= 525 Berny optimization. local minimum Step number 31 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00260 0.00512 0.00536 0.00644 0.01454 0.01713 0.02201 0.02231 0.02271 0.02285 0.02303 0.02322 0.02335 0.02482 0.02683 0.03557 0.04093 0.04821 0.05036 0.05204 0.05529 0.05577 0.05644 0.05747 0.05755 0.05986 0.06432 0.08688 0.11084 0.11756 0.12103 0.12589 0.13451 0.13671 0.14617 0.15610 0.15904 0.15982 0.15996 0.16010 0.16022 0.16073 0.16083 0.16185 0.16303 0.17407 0.18498 0.21749 0.22019 0.22462 0.23108 0.23606 0.23911 0.24785 0.25016 0.25198 0.25740 0.26563 0.29188 0.30403 0.30746 0.32010 0.33222 0.33323 0.34347 0.34514 0.34573 0.34609 0.34661 0.34720 0.34787 0.34795 0.34798 0.34881 0.35005 0.35212 0.35834 0.35909 0.36069 0.36181 0.39656 0.41135 0.44095 0.44262 0.45213 0.47810 0.48129 0.48393 0.49139 0.53583 0.54722 0.85206 -2.25631134e-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 3.30660 3.32814 3.99264 3.51108 3.68144 3.11936 3.03953 2.62114 2.77776 2.88026 2.05933 2.06613 2.88626 2.07220 2.06433 2.06343 2.06883 2.06519 2.63948 2.62702 2.85212 2.06212 2.06475 2.62792 2.62770 2.04478 2.06607 2.06428 2.06455 2.62657 2.04347 2.62716 2.04425 1.81083 2.04103 1.86614 1.80274 2.00618 2.05374 1.64285 2.15555 2.10991 2.01800 1.87162 1.78036 1.95330 1.94089 1.88829 1.99736 1.85266 1.90941 1.91532 1.92493 1.85785 1.94283 1.93597 1.93255 1.88545 1.87816 1.88664 2.07954 2.10929 2.09329 1.86929 1.88351 1.89623 1.95635 1.94918 1.90692 2.09628 2.08310 2.10379 2.09913 2.07886 2.10516 1.90257 1.93496 1.93432 1.89451 1.89275 1.90383 2.06698 2.10028 2.11582 2.07428 2.10008 2.10881 2.07180 2.08278 2.12860 0.32760 -1.94966 2.61300 1.31992 -0.87231 -2.85480 0.84112 -1.45562 2.67790 -1.42938 0.84839 2.96055 -1.86739 1.32375 2.94369 -1.23002 0.83568 1.05359 -3.11448 -1.11630 -3.07982 -0.96470 1.03348 -0.96564 1.14948 -3.13553 -1.08404 1.01597 3.11064 3.11892 -1.06426 1.03041 1.07757 -3.10560 -1.01094 0.03195 -3.10344 3.12445 -0.01094 3.11344 -0.03687 0.02179 -3.12852 3.12507 -1.07367 1.04318 1.06243 -3.13631 -1.01946 -1.08405 1.00039 3.11724 3.13776 0.01140 -0.00998 -3.13634 -0.01135 3.12565 3.13908 -0.00710 -3.11650 0.02076 0.00972 -3.13621 3.12703 -0.01020 -0.00995 3.13600 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 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0.00016 0.00001 0.00003 -0.00001 0.00006 0.00006 0.00001 -0.00004 -0.00003 -0.00007 0.00006 -0.00000 -0.00004 0.00002 -0.00004 -0.00000 0.00005 -0.00007 0.00001 -0.00003 -0.00025 0.00019 0.00021 -0.00014 0.00000 -0.00009 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00005 0.00007 -0.00002 -0.00003 0.00004 -0.00001 -0.00007 0.00001 0.00006 0.00089 0.00090 0.00042 -0.00042 -0.00031 -0.00036 -0.00588 -0.00603 -0.00589 0.00233 0.00213 0.00213 0.00280 0.00310 -0.00647 -0.00637 -0.00640 0.00041 0.00045 0.00040 0.00028 0.00032 0.00027 0.00029 0.00033 0.00028 -0.00016 -0.00010 -0.00013 -0.00026 -0.00019 -0.00022 -0.00013 -0.00007 -0.00010 0.00019 0.00037 -0.00011 0.00007 -0.00056 -0.00037 -0.00027 -0.00008 -0.00034 -0.00036 -0.00035 -0.00014 -0.00016 -0.00015 -0.00020 -0.00023 -0.00021 0.00037 0.00016 0.00018 -0.00003 0.00020 0.00012 0.00000 -0.00008 -0.00017 -0.00025 0.00004 -0.00004 -0.00002 0.00006 0.00006 0.00015 -0.00005 -0.00004 0.00011 -0.00003 -0.00004 -0.00005 -0.00001 0.00003 0.00006 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00006 0.00003 0.00007 -0.00003 0.00001 -0.00001 0.00005 -0.00002 0.00003 -0.00004 -0.00002 -0.00005 0.00003 0.00005 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00007 -0.00008 0.00001 -0.00006 0.00001 -0.00001 -0.00000 0.00003 0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00006 -0.00002 0.00015 0.00007 0.00008 -0.00030 -0.00022 -0.00028 -0.00008 -0.00013 -0.00014 0.00030 0.00040 0.00009 0.00006 0.00008 0.00002 0.00002 0.00003 0.00011 0.00011 0.00012 0.00008 0.00008 0.00009 -0.00019 -0.00019 -0.00019 -0.00021 -0.00020 -0.00020 -0.00017 -0.00017 -0.00017 -0.00013 -0.00004 -0.00024 -0.00015 0.00004 0.00001 0.00015 0.00011 0.00021 0.00019 0.00021 0.00024 0.00021 0.00024 0.00018 0.00016 0.00019 0.00014 0.00012 0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00008 0.00005 0.00010 0.00007 -0.00008 -0.00006 -0.00012 -0.00009 3.30655 3.32810 3.99274 3.51105 3.68141 3.11931 3.03952 2.62117 2.77781 2.88026 2.05933 2.06613 2.88626 2.07221 2.06433 2.06343 2.06883 2.06519 2.63949 2.62702 2.85209 2.06211 2.06476 2.62793 2.62770 2.04478 2.06608 2.06428 2.06455 2.62658 2.04347 2.62716 2.04425 1.81084 2.04098 1.86618 1.80273 2.00612 2.05377 1.64292 2.15553 2.10993 2.01799 1.87167 1.78034 1.95333 1.94085 1.88827 1.99731 1.85269 1.90946 1.91533 1.92491 1.85783 1.94283 1.93597 1.93255 1.88546 1.87815 1.88664 2.07961 2.10920 2.09330 1.86923 1.88352 1.89621 1.95634 1.94922 1.90695 2.09629 2.08314 2.10375 2.09915 2.07885 2.10516 1.90256 1.93497 1.93434 1.89449 1.89274 1.90383 2.06703 2.10026 2.11579 2.07427 2.10009 2.10882 2.07181 2.08279 2.12857 0.32758 -1.94959 2.61298 1.32008 -0.87224 -2.85472 0.84082 -1.45585 2.67762 -1.42946 0.84826 2.96041 -1.86710 1.32416 2.94378 -1.22996 0.83576 1.05360 -3.11446 -1.11627 -3.07971 -0.96458 1.03360 -0.96556 1.14956 -3.13544 -1.08423 1.01578 3.11045 3.11871 -1.06446 1.03021 1.07740 -3.10577 -1.01111 0.03182 -3.10348 3.12421 -0.01109 3.11348 -0.03686 0.02194 -3.12840 3.12528 -1.07348 1.04339 1.06266 -3.13610 -1.01922 -1.08387 1.00055 3.11743 3.13790 0.01153 -0.00993 -3.13631 -0.01140 3.12564 3.13907 -0.00708 -3.11642 0.02082 0.00981 -3.13613 3.12695 -0.01026 -0.01006 3.13591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000598 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.128157e-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 1.7498 1.7612 2.1128 1.858 1.9481 1.6507 1.6084 1.387 1.4699 1.5242 1.0898 1.0933 1.5273 1.0966 1.0924 1.0919 1.0948 1.0929 1.3968 1.3902 1.5093 1.0912 1.0926 1.3906 1.3905 1.0821 1.0933 1.0924 1.0925 1.3899 1.0814 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 17 103.753 116.9425 106.9218 103.2893 114.9454 117.6709 94.1283 123.5041 120.8891 115.6229 107.2357 102.007 111.9158 111.2048 108.1913 114.4403 106.1497 109.4012 109.7399 110.2901 106.4471 111.3159 110.9229 110.727 108.0286 107.6107 108.0968 119.1491 120.8532 119.9369 107.1023 107.9171 108.6458 112.0903 111.68 109.2588 120.1078 119.3529 120.5383 120.2714 119.1098 120.6169 109.0095 110.8649 110.8282 108.5473 108.4464 109.0815 118.4293 120.337 121.2278 118.8477 120.3258 120.8259 118.7054 119.3346 121.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18.7703 -111.707 149.7137 75.626 -49.9799 -163.5682 48.1926 -83.4011 153.4321 -81.8973 48.6093 169.6271 -106.9938 75.8455 168.661 -70.475 47.8808 60.3661 -178.4465 -63.9592 -176.4606 -55.2732 59.2141 -55.327 65.8604 -179.6524 -62.1109 58.2108 178.2264 178.7008 -60.9775 59.0381 61.7404 -177.938 -57.9224 1.8308 -177.8141 179.018 -0.627 178.3869 -2.1123 1.2485 -179.2507 179.0532 -61.5169 59.7698 60.8726 -179.6974 -58.4108 -62.1118 57.3182 178.6048 179.7804 0.6533 -0.572 -179.6991 -0.6506 179.0865 179.8563 -0.4067 -178.5622 1.1897 0.5567 -179.6914 179.1658 -0.5846 -0.5699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461735893 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:-.7473,.6686,-2.5513;-4.8551,-1.4986,.1401;2.0548,-.759,-.7503;1.7327,.3191,2.4527;1.6206,.7681,.5874;.2091,1.4392,.1066;2.4951,1.9878,.0541;1.8258,-2.2769,.2443;.3822,-2.716,.3969;-.2927,-3.0826,-.9136;-.9677,.743,.136;3.9039,2.0987,.3557;-1.532,.3173,-1.0616;-1.6281,.5034,1.3305;4.2365,3.5558,.5406;-2.7354,-.369,-1.0682;-2.8289,-.1853,1.3388;-3.3637,-.6249,.1388;2.3088,-2.1187,1.2083;2.4077,-3.027,-.2952;.3891,-3.5859,1.0585;-.1876,-1.9453,.9198;-.2989,-2.2479,-1.6156;.2185,-3.9163,-1.3985;-1.3287,-3.3791,-.7481;4.1412,1.5319,1.2582;4.4617,1.6643,-.4745;-1.2058,.862,2.2588;5.3035,3.6542,.7418;4.011,4.1369,-.3538;3.6939,3.9831,1.3842;-3.1662,-.7016,-2.0023;-3.3364,-.3721,2.2747; 0.000000 5.367858 0.000000 3.624052 7.006193 0.000000 5.595787 7.214656 3.394839 0.000000 3.933035 6.875538 2.075994 1.921835 0.000000 2.928022 5.854751 2.995513 3.013334 1.635256 0.000000 4.363747 8.135605 2.895834 3.019771 1.592758 2.351496 0.000000 4.807608 6.726916 1.829199 3.409487 3.071125 4.054963 4.321148 0.000000 4.628511 5.383026 2.818469 3.906678 3.702564 4.168979 5.167995 1.516644 0.000000 4.118250 4.943125 3.307099 5.196713 4.554302 4.662587 5.866668 2.545258 1.518973 0.000000 2.697387 4.487367 3.489575 3.583140 2.627535 1.367673 3.680690 4.115279 3.722222 4.023981 0.000000 5.668338 9.471404 3.578939 3.504111 2.652868 3.761457 1.444969 4.845347 5.965427 6.787428 5.061522 0.000000 1.719972 3.972990 3.757726 4.796709 3.586281 2.377986 4.500328 4.439662 3.871984 3.621746 1.390646 5.893305 0.000000 3.983881 3.979755 4.414441 3.548040 3.343155 2.397701 4.564379 4.565067 3.908674 4.436079 1.385724 5.839408 2.401221 0.000000 6.537158 10.409809 5.004339 4.516797 3.823131 4.570333 2.393237 6.318228 7.362901 8.166823 5.929522 1.505944 6.806612 6.658418 0.000000 2.688579 2.688708 4.816556 5.730106 4.796767 3.649660 5.845719 5.115437 4.168221 3.654307 2.410686 7.224781 1.385373 2.782245 8.160840 0.000000 4.493933 2.695771 5.342702 4.722657 4.612176 3.658838 5.892219 5.219144 4.195583 4.460962 2.402620 7.177357 2.774311 1.384311 8.034484 2.415882 0.000000 3.969326 1.728455 5.492646 5.676134 5.194748 4.126349 6.415559 5.447182 4.297798 4.071731 2.758978 7.764255 2.384139 2.388584 8.683472 1.384678 1.385362 0.000000 5.589635 7.269623 2.397821 2.796912 3.031885 4.275658 4.269672 1.089790 2.174255 3.492873 4.480464 4.588878 5.083158 4.731783 6.030040 5.804146 5.491014 5.962628 0.000000 5.357390 7.434578 2.340006 4.382064 3.975038 4.994242 5.027750 1.091890 2.162916 2.770860 5.078571 5.379197 5.224243 5.603051 6.883080 5.840666 6.177940 6.266362 1.759402 0.000000 5.694133 5.718536 3.746751 4.358661 4.549271 5.117682 6.042415 2.107267 1.092958 2.146538 4.629386 6.720375 4.839485 4.567898 8.128661 4.963238 4.690216 4.867941 2.420903 2.493902 0.000000 4.381152 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0 0 0 0 0 0 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:-.5085,-2.6397,1.0219;-5.169,-.1823,-.2643;1.3298,.637,1.5273;2.1364,1.7322,-1.6569;1.7978,.2106,-.4884;.6527,-.8454,-1.0345;2.9442,-.9117,-.3723;.8083,2.4199,1.4921;-.5823,2.6889,.9291;-1.7163,2.0112,1.6956;-.7096,-.6601,-.8505;4.3444,-.5376,-.1267;-1.3856,-1.4577,.0756;-1.4131,.2635,-1.615;5.0913,-1.8065,.2046;-2.7591,-1.3277,.2507;-2.7846,.4156,-1.4436;-3.436,-.3797,-.5076;1.5788,2.9711,.9534;.8673,2.6951,2.5486;-.7165,3.777,.9547;-.6101,2.3985,-.1236;-1.6203,.9239,1.6671;-1.7204,2.3236,2.7448;-2.6852,2.2691,1.2608;4.7276,-.0598,-1.0299;4.3754,.1765,.6997;-.8778,.8659,-2.3371;6.1437,-1.5656,.3771;4.6885,-2.2705,1.1078;5.0307,-2.5197,-.6208;-3.2784,-1.9435,.972;-3.3306,1.1444,-2.0276; 0.4378208 0.1727663 0.1543233 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= 535 535 535 535 535 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= 1.55D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 8.43D-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 3.95673966e-01 1.13402379e+00 7.22143305e-03 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 0.004881909 0.003074957 -0.013685414 -0.012854104 -0.007687975 -0.000141494 0.006382814 -0.002200954 -0.010761676 0.000937250 -0.002322036 0.014934419 0.000451864 0.000831827 -0.001855232 0.003965172 0.010334525 -0.000247550 -0.002976785 0.006449969 -0.003816912 0.002130245 -0.005138712 0.004261528 -0.002090764 -0.000786261 0.003146534 -0.002715695 -0.000880296 -0.003306558 -0.008116230 -0.003805785 0.001307042 0.011865823 0.000681503 0.001727431 -0.003470029 -0.001658037 0.004610946 -0.000080793 0.001986255 0.005042718 0.001220108 0.002981005 0.000575916 -0.002145321 -0.001974168 -0.004300662 -0.001107240 -0.000507318 0.005153648 0.006584171 0.003895824 -0.000376140 -0.000027720 -0.000046330 0.000135076 0.000504530 -0.000222991 -0.001415488 0.000004157 -0.001977897 0.001434341 -0.000423221 0.001382383 -0.000014328 -0.000122403 0.001415133 -0.000344707 0.001510507 -0.001677916 -0.000684411 -0.001952686 -0.000290149 0.000455627 -0.001272753 -0.000395219 0.000581024 -0.000769538 -0.000784139 -0.001694066 0.001048352 0.000168917 -0.000574958 0.002361606 -0.000158004 0.000328843 -0.001242840 0.000061863 -0.001775657 -0.001643089 -0.000176997 0.001102272 -0.000043019 -0.000105825 -0.000276469 -0.000794278 -0.000467150 0.000474355 0.014934419 0.003985069 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2637.18827243763 -2637.18880845326 -0.000536015626 -2637.18880374498 0.000004708280 -2637.18881486793 -0.000011122959 -2637.18881492740 -0.000000059462 -2637.18881497137 -0.000000043975 -2637.18881497440 -0.000000003030 -2637.18881497461 -0.000000000211 -2637.18881497470 -0.000000000085 -2637.18881497483 -0.000000000130 -2637.18881497479 0.000000000041 -2637.18881497468 0.000000000106 -2637.18881497 12 2.630860826558e+03 -1.056232081747e+04 3.134023549885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018635 LenY= 11323722155 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) PT76283.100S 2024-09-24T08:43:42.000 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 0.206642 0.379865 0.426614 -0.056187 -0.540493 0.006695 0.031645 -0.789756 -0.018920 -0.545518 -1.589600 -0.155688 1.156032 -0.549983 -0.624961 -0.146919 -0.697852 0.727005 0.242418 0.229663 0.160720 0.183212 0.142448 0.154058 0.159678 0.205140 0.205681 0.200027 0.170764 0.167336 0.165382 0.202594 0.192260 -0.00000 -101.56839 -101.56473 -88.86498 -88.82197 -77.20397 -19.18409 -19.16859 -10.26657 -10.25732 -10.25293 -10.23357 -10.20584 -10.20519 -10.19955 -10.19888 -10.16727 -10.16144 -10.15050 -9.48306 -9.47935 -7.95164 -7.90993 -7.24778 -7.24390 -7.23789 -7.23737 -7.23423 -7.23385 -6.68594 -5.91533 -5.91146 -5.90585 -5.87429 -5.86671 -5.86637 -4.84840 -4.84742 -4.84585 -1.10426 -1.05894 -0.91867 -0.88496 -0.84195 -0.82110 -0.78912 -0.76699 -0.75469 -0.74535 -0.72631 -0.67117 -0.65391 -0.64217 -0.61862 -0.59333 -0.57903 -0.54327 -0.52024 -0.51006 -0.49850 -0.48355 -0.46906 -0.46218 -0.45909 -0.45319 -0.45147 -0.43555 -0.42321 -0.40820 -0.40624 -0.40429 -0.39666 -0.38675 -0.37679 -0.37346 -0.36862 -0.35712 -0.35547 -0.34846 -0.33911 -0.33346 -0.33119 -0.32686 -0.32330 -0.31340 -0.27637 -0.27226 -0.25925 -0.25790 -0.25253 -0.04379 -0.03934 -0.02693 -0.01442 -0.00170 0.00505 0.00831 0.01176 0.01726 0.01987 0.02630 0.03203 0.03544 0.03711 0.03929 0.04446 0.05211 0.05510 0.05839 0.06045 0.06389 0.06696 0.07266 0.07674 0.08178 0.08368 0.08621 0.09177 0.09259 0.09339 0.09671 0.10489 0.10775 0.10953 0.11315 0.11532 0.11897 0.12233 0.12279 0.12775 0.13047 0.13122 0.13234 0.14248 0.14486 0.14739 0.15151 0.15321 0.15724 0.15887 0.16177 0.16795 0.17194 0.17509 0.17797 0.18183 0.18805 0.18916 0.19036 0.19515 0.19633 0.19780 0.20474 0.20946 0.21158 0.21518 0.21699 0.22080 0.22342 0.22711 0.22728 0.23269 0.23542 0.23759 0.23985 0.24231 0.24588 0.24724 0.24820 0.25755 0.25937 0.26657 0.26940 0.27249 0.27681 0.27867 0.28549 0.28912 0.29657 0.30031 0.30513 0.30621 0.31340 0.31608 0.32046 0.32532 0.33341 0.33735 0.33924 0.34787 0.35296 0.35593 0.36363 0.36556 0.37092 0.37560 0.37830 0.38901 0.39438 0.40094 0.40836 0.41246 0.41669 0.43136 0.43317 0.44220 0.44942 0.46123 0.47061 0.48142 0.49170 0.49501 0.49604 0.50259 0.50994 0.51644 0.51738 0.52830 0.54467 0.54803 0.55072 0.55812 0.55902 0.57182 0.58175 0.59172 0.60032 0.60687 0.60958 0.61781 0.62756 0.62843 0.63631 0.64704 0.65221 0.65611 0.65806 0.66661 0.67033 0.67502 0.68186 0.68330 0.69970 0.70365 0.70534 0.70670 0.71647 0.71839 0.72657 0.73354 0.73403 0.74064 0.74819 0.75920 0.76940 0.77276 0.78164 0.79203 0.80483 0.80892 0.81302 0.82435 0.83398 0.84654 0.85075 0.85693 0.86224 0.86503 0.86953 0.87175 0.87512 0.88096 0.89111 0.89806 0.90267 0.90421 0.91592 0.92712 0.93335 0.93795 0.94644 0.95304 0.95938 0.96383 0.98202 0.98292 0.99307 0.99896 1.00283 1.01702 1.02053 1.03466 1.05352 1.05931 1.06431 1.07803 1.10006 1.10438 1.11531 1.12187 1.14427 1.16689 1.17604 1.19453 1.19557 1.20526 1.21125 1.22878 1.23256 1.25042 1.26030 1.26314 1.27331 1.29437 1.30151 1.31082 1.32352 1.34235 1.37715 1.39155 1.44107 1.46054 1.46681 1.47799 1.48907 1.51315 1.52193 1.52883 1.53577 1.55016 1.55422 1.56358 1.56877 1.58318 1.58441 1.59432 1.60258 1.61254 1.62305 1.62536 1.63685 1.64789 1.65164 1.65409 1.66352 1.67463 1.68829 1.69730 1.70644 1.71311 1.72481 1.74313 1.74851 1.75377 1.77000 1.77551 1.78008 1.80545 1.80776 1.81495 1.82640 1.84215 1.84899 1.85434 1.86652 1.87330 1.89453 1.90707 1.91241 1.91804 1.94568 1.94897 1.96729 1.98372 1.99512 1.99747 2.01612 2.02099 2.02752 2.05639 2.06618 2.06915 2.08590 2.10876 2.11866 2.13001 2.14434 2.17148 2.17326 2.20475 2.21963 2.25269 2.25559 2.26788 2.29383 2.30503 2.31577 2.31853 2.34020 2.36648 2.36984 2.38747 2.42590 2.43743 2.46848 2.47848 2.50096 2.50548 2.51655 2.52399 2.54180 2.55953 2.56393 2.57009 2.58178 2.58760 2.60102 2.62154 2.63307 2.65001 2.65499 2.65567 2.67111 2.68236 2.70511 2.71828 2.72406 2.74539 2.76443 2.78068 2.78414 2.78697 2.79307 2.79911 2.82118 2.82655 2.83668 2.85040 2.85988 2.86842 2.89044 2.89484 2.90826 2.91709 2.94060 2.96721 2.97974 3.02127 3.03497 3.07413 3.09837 3.10393 3.13790 3.17493 3.22563 3.23946 3.25638 3.27223 3.31117 3.34922 3.37239 3.40096 3.44190 3.55924 3.62953 3.75094 3.79061 3.80788 3.82117 3.82448 3.83066 3.83325 3.84406 3.84987 3.98475 4.06685 4.09268 4.13952 4.15340 4.22621 4.30690 4.81774 5.02643 5.08619 5.11864 5.16499 5.44945 5.63692 7.17387 7.95223 7.97413 9.77368 9.81703 13.93706 13.97726 14.01259 17.35103 17.39099 17.39730 17.44207 17.49364 17.51076 23.49949 23.84228 23.85930 23.87582 23.90416 23.92742 23.97729 24.00550 24.01475 24.06243 24.15111 25.88724 25.94435 26.11883 26.26236 26.66325 26.77266 49.89317 49.93704 163.30851 189.14543 189.16867 215.76578 215.81692 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 0.344867 0.346575 0.579467 -0.028926 -0.857178 -0.011965 0.043368 -0.828921 0.031166 -0.567594 -1.395209 -0.258282 0.898904 -0.505624 -0.488332 -0.449125 -0.653496 0.936143 0.250258 0.230774 0.160770 0.186800 0.176842 0.152714 0.159676 0.215322 0.205764 0.214997 0.173037 0.163650 0.166908 0.209482 0.197168 -0.00000 2.57349214e-01 1.04297808e+00 9.22506558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6541 2.6510 2.3448 3.5991 -134.1900 -143.4440 -144.8980 -4.9540 7.1730 3.2541 6.6540 -2.6000 -4.0540 -4.9540 7.1730 3.2541 144.8990 7.5603 12.8642 -9.1726 -25.6375 14.3266 -14.0182 6.0110 22.3400 17.9358 -6144.8688 -2082.8708 -1225.4247 -139.8549 4.0028 -26.3141 27.7362 32.8672 11.4048 -1430.4256 -1303.9912 -527.9858 -24.4685 22.1294 -26.3412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2637.188815 2.489E-9 7.836E-6 5.6468515,1.1243421,-6.7711937,2.6515345,-4.3569665,-0.9965402 C01 [X(C11H15Cl2O2P1S2)] 0.7947316 -1.153372 -0.2078098 -0.000002721 -0.000002383 0.000007692 0.000012724 -0.000000376 -0.000006990 0.000005515 -0.000020392 -0.000005272 -0.000005963 0.000001247 -0.000006184 -0.000015137 0.000028823 0.000012272 0.000012043 -0.000007570 0.000021699 -0.000002850 -0.000007148 -0.000004185 0.000000798 0.000015368 0.000000956 0.000001899 -0.000004077 -0.000000829 0.000008443 0.000000996 -0.000002691 -0.000002459 -0.000006989 -0.000018596 0.000007098 0.000007423 0.000012621 0.000008234 0.000007327 -0.000022474 -0.000003631 0.000002095 -0.000000690 -0.000010662 -0.000000685 0.000010816 0.000007522 -0.000000760 0.000005191 0.000001848 -0.000004904 -0.000004131 -0.000020048 -0.000012455 -0.000010004 0.000001098 -0.000003318 0.000000811 0.000002183 0.000000736 -0.000000262 0.000000064 0.000000029 0.000001156 -0.000003827 -0.000002659 -0.000001822 0.000002668 0.000001461 -0.000002639 0.000005169 -0.000000151 -0.000003846 0.000003039 -0.000001532 -0.000004790 -0.000003468 0.000003689 0.000006016 -0.000000410 -0.000000309 0.000007414 -0.000004699 -0.000001504 -0.000002231 -0.000001997 0.000002317 0.000009267 -0.000000451 0.000004831 0.000006272 -0.000002325 0.000003832 0.000007716 0.000003253 -0.000001155 -0.000005952 -0.000002948 -0.000001809 -0.000006307 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:-.7033,1.6487,-2.1851;-4.7796,-1.5881,-.6617;1.9372,-.5882,-.6375;1.8813,.1399,2.7471;1.5906,.7836,.9315;.1086,1.4585,.6611;2.4007,2.0922,.4643;1.8842,-2.244,.2036;.4954,-2.7505,.5749;-.4484,-2.9342,-.6118;-1.0266,.7191,.3636;3.8493,2.2029,.6881;-1.5293,.7389,-.9394;-1.6969,.0118,1.3551;4.3311,3.3936,-.1044;-2.6911,.0448,-1.2592;-2.8528,-.6983,1.0499;-3.329,-.6753,-.256;2.5416,-2.1868,1.0709;2.3558,-2.8921,-.54;.6465,-3.7119,1.0803;.0499,-2.0797,1.313;-.635,-1.9865,-1.1209;-.0276,-3.6337,-1.3413;-1.413,-3.3277,-.2815;4.0148,2.3288,1.7593;4.3257,1.2774,.3561;-1.3023,.0156,2.3626;5.4061,3.5152,.0537;4.1511,3.2489,-1.1721;3.8282,4.3068,.2221;-3.0747,.0584,-2.2702;-3.3669,-1.261,1.8176; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Prothiofos CONF163 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:-.7033,1.6487,-2.1851;-4.7796,-1.5881,-.6617;1.9372,-.5882,-.6375;1.8813,.1399,2.7471;1.5906,.7836,.9315;.1086,1.4585,.6611;2.4007,2.0922,.4643;1.8842,-2.244,.2036;.4954,-2.7505,.5749;-.4484,-2.9342,-.6118;-1.0266,.7191,.3636;3.8493,2.2029,.6881;-1.5293,.7389,-.9394;-1.6969,.0118,1.3551;4.3311,3.3936,-.1044;-2.6911,.0448,-1.2592;-2.8528,-.6983,1.0499;-3.329,-.6753,-.256;2.5416,-2.1868,1.0709;2.3558,-2.8921,-.54;.6465,-3.7119,1.0803;.0499,-2.0797,1.313;-.635,-1.9865,-1.1209;-.0276,-3.6337,-1.3413;-1.413,-3.3277,-.2815;4.0148,2.3288,1.7593;4.3257,1.2774,.3561;-1.3023,.0156,2.3626;5.4061,3.5152,.0537;4.1511,3.2489,-1.1721;3.8282,4.3068,.2221;-3.0747,.0584,-2.2702;-3.3669,-1.261,1.8176; Optimization Prothiofos CONF163 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: "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 1.7498 1.7612 2.1128 1.858 1.9481 1.6507 1.6084 1.387 1.4699 1.5242 1.0898 1.0933 1.5273 1.0966 1.0924 1.0919 1.0948 1.0929 1.3968 1.3902 1.5093 1.0912 1.0926 1.3906 1.3905 1.0821 1.0933 1.0924 1.0925 1.3899 1.0814 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 17 103.753 116.9425 106.9218 103.2893 114.9454 117.6709 94.1283 123.5041 120.8891 115.6229 107.2357 102.007 111.9158 111.2048 108.1913 114.4403 106.1497 109.4012 109.7399 110.2901 106.4471 111.3159 110.9229 110.727 108.0286 107.6107 108.0968 119.1491 120.8532 119.9369 107.1023 107.9171 108.6458 112.0903 111.68 109.2588 120.1078 119.3529 120.5383 120.2714 119.1098 120.6169 109.0095 110.8649 110.8282 108.5473 108.4464 109.0815 118.4293 120.337 121.2278 118.8477 120.3258 120.8259 118.7054 119.3346 121.9596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18.7703 -111.707 149.7137 75.626 -49.9799 -163.5682 48.1926 -83.4011 153.4321 -81.8973 48.6093 169.6271 -106.9938 75.8455 168.661 -70.475 47.8808 60.3661 -178.4465 -63.9592 -176.4606 -55.2732 59.2141 -55.327 65.8604 -179.6524 -62.1109 58.2108 178.2264 178.7008 -60.9775 59.0381 61.7404 -177.938 -57.9224 1.8308 -177.8141 179.018 -0.627 178.3869 -2.1123 1.2485 -179.2507 179.0532 -61.5169 59.7698 60.8726 -179.6974 -58.4108 -62.1118 57.3182 178.6048 179.7804 0.6533 -0.572 -179.6991 -0.6506 179.0865 179.8563 -0.4067 -178.5622 1.1897 0.5567 -179.6914 179.1658 -0.5846 -0.5699 179.6797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00176 0.00253 0.00291 0.00444 0.00606 0.01461 0.01679 0.01710 0.01897 0.02037 0.02319 0.02417 0.02611 0.02871 0.02935 0.03033 0.03685 0.03799 0.04158 0.04277 0.04410 0.04448 0.04477 0.04514 0.04659 0.05140 0.06223 0.07141 0.08702 0.09383 0.10146 0.10635 0.10901 0.10962 0.11447 0.11972 0.12060 0.12123 0.12224 0.12430 0.12696 0.13123 0.13560 0.14024 0.14264 0.15349 0.15518 0.15740 0.15994 0.16521 0.16724 0.17621 0.18223 0.19066 0.20566 0.21355 0.21975 0.22732 0.23610 0.24552 0.25610 0.25837 0.26509 0.28583 0.28754 0.31336 0.31428 0.31714 0.32498 0.32974 0.33307 0.33421 0.33470 0.33586 0.33650 0.33867 0.34092 0.34298 0.34467 0.34802 0.35975 0.36334 0.36482 0.36608 0.37993 0.39182 0.42025 0.44553 0.46623 0.47218 0.51294 0.81967 Angle between quadratic step and forces= 74.49 degrees. 1 2 0.00056853 0.00000047 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 3.30660 3.32814 3.99264 3.51108 3.68144 3.11936 3.03953 2.62114 2.77776 2.88026 2.05933 2.06613 2.88626 2.07220 2.06433 2.06343 2.06883 2.06519 2.63948 2.62702 2.85212 2.06212 2.06475 2.62792 2.62770 2.04478 2.06607 2.06428 2.06455 2.62657 2.04347 2.62716 2.04425 1.81083 2.04103 1.86614 1.80274 2.00618 2.05374 1.64285 2.15555 2.10991 2.01800 1.87162 1.78036 1.95330 1.94089 1.88829 1.99736 1.85266 1.90941 1.91532 1.92493 1.85785 1.94283 1.93597 1.93255 1.88545 1.87816 1.88664 2.07954 2.10929 2.09329 1.86929 1.88351 1.89623 1.95635 1.94918 1.90692 2.09628 2.08310 2.10379 2.09913 2.07886 2.10516 1.90257 1.93496 1.93432 1.89451 1.89275 1.90383 2.06698 2.10028 2.11582 2.07428 2.10008 2.10881 2.07180 2.08278 2.12860 0.32760 -1.94966 2.61300 1.31992 -0.87231 -2.85480 0.84112 -1.45562 2.67790 -1.42938 0.84839 2.96055 -1.86739 1.32375 2.94369 -1.23002 0.83568 1.05359 -3.11448 -1.11630 -3.07982 -0.96470 1.03348 -0.96564 1.14948 -3.13553 -1.08404 1.01597 3.11064 3.11892 -1.06426 1.03041 1.07757 -3.10560 -1.01094 0.03195 -3.10344 3.12445 -0.01094 3.11344 -0.03687 0.02179 -3.12852 3.12507 -1.07367 1.04318 1.06243 -3.13631 -1.01946 -1.08405 1.00039 3.11724 3.13776 0.01140 -0.00998 -3.13634 -0.01135 3.12565 3.13908 -0.00710 -3.11650 0.02076 0.00972 -3.13621 3.12703 -0.01020 -0.00995 3.13600 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 0.00014 -0.00009 -0.00003 -0.00008 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00012 -0.00010 -0.00008 0.00004 0.00010 0.00014 0.00006 0.00003 0.00006 -0.00002 0.00002 -0.00006 -0.00003 -0.00006 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00008 -0.00010 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00006 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00027 0.00031 0.00020 0.00008 -0.00001 0.00001 -0.00096 -0.00093 -0.00101 -0.00048 -0.00062 -0.00063 0.00060 0.00073 -0.00016 -0.00018 -0.00017 -0.00004 -0.00002 0.00000 0.00008 0.00010 0.00012 0.00002 0.00003 0.00006 -0.00017 -0.00017 -0.00016 -0.00018 -0.00018 -0.00018 -0.00018 -0.00018 -0.00017 -0.00006 0.00000 -0.00019 -0.00013 -0.00002 -0.00003 0.00012 0.00010 0.00023 0.00021 0.00022 0.00025 0.00023 0.00025 0.00022 0.00020 0.00022 0.00011 0.00008 0.00005 0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00011 0.00006 0.00013 0.00008 -0.00013 -0.00007 -0.00015 -0.00009 -0.00006 -0.00007 0.00014 -0.00009 -0.00003 -0.00008 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00012 -0.00010 -0.00008 0.00004 0.00010 0.00014 0.00006 0.00003 0.00006 -0.00002 0.00002 -0.00006 -0.00003 -0.00006 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00008 -0.00010 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00006 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00027 0.00031 0.00020 0.00008 -0.00001 0.00001 -0.00096 -0.00093 -0.00101 -0.00048 -0.00062 -0.00063 0.00060 0.00073 -0.00016 -0.00018 -0.00017 -0.00004 -0.00002 0.00000 0.00008 0.00010 0.00012 0.00002 0.00003 0.00006 -0.00017 -0.00017 -0.00016 -0.00018 -0.00018 -0.00018 -0.00018 -0.00018 -0.00017 -0.00006 0.00000 -0.00019 -0.00013 -0.00002 -0.00003 0.00012 0.00010 0.00023 0.00021 0.00022 0.00025 0.00023 0.00025 0.00022 0.00020 0.00022 0.00011 0.00008 0.00005 0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00011 0.00006 0.00013 0.00008 -0.00013 -0.00007 -0.00015 -0.00009 3.30654 3.32807 3.99277 3.51099 3.68142 3.11928 3.03951 2.62116 2.77779 2.88027 2.05933 2.06614 2.88626 2.07220 2.06433 2.06343 2.06883 2.06519 2.63948 2.62702 2.85210 2.06211 2.06476 2.62793 2.62769 2.04478 2.06608 2.06428 2.06455 2.62658 2.04348 2.62717 2.04425 1.81085 2.04098 1.86626 1.80264 2.00610 2.05378 1.64295 2.15569 2.10997 2.01803 1.87167 1.78034 1.95332 1.94083 1.88826 1.99730 1.85269 1.90945 1.91535 1.92491 1.85785 1.94282 1.93598 1.93256 1.88546 1.87815 1.88664 2.07962 2.10918 2.09332 1.86924 1.88351 1.89623 1.95635 1.94921 1.90693 2.09628 2.08315 2.10374 2.09915 2.07884 2.10517 1.90257 1.93497 1.93433 1.89449 1.89274 1.90383 2.06704 2.10025 2.11580 2.07428 2.10009 2.10881 2.07181 2.08280 2.12857 0.32788 -1.94934 2.61320 1.32001 -0.87233 -2.85480 0.84016 -1.45656 2.67689 -1.42986 0.84778 2.95993 -1.86679 1.32449 2.94353 -1.23020 0.83551 1.05355 -3.11450 -1.11630 -3.07973 -0.96460 1.03360 -0.96562 1.14951 -3.13547 -1.08421 1.01580 3.11048 3.11874 -1.06444 1.03023 1.07739 -3.10578 -1.01111 0.03190 -3.10344 3.12426 -0.01108 3.11342 -0.03690 0.02191 -3.12841 3.12529 -1.07346 1.04340 1.06268 -3.13608 -1.01921 -1.08384 1.00059 3.11746 3.13787 0.01149 -0.00994 -3.13632 -0.01137 3.12565 3.13908 -0.00708 -3.11639 0.02082 0.00985 -3.13613 3.12691 -0.01028 -0.01009 3.13591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002055 0.000569 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.722260e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 844 544 89 89 2160.2846608002 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 -0.0463685011 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.423441 0.000000 3.790881 6.790828 0.000000 5.769193 7.679419 3.462533 0.000000 3.965307 6.981551 2.112811 1.948137 0.000000 2.965865 5.909774 3.036281 3.038512 1.650693 0.000000 4.104967 8.146710 2.934863 3.048388 1.608450 2.386246 0.000000 5.249216 6.751651 1.857983 3.486038 3.127712 4.131622 4.374658 0.000000 5.329905 5.541309 2.867832 3.872201 3.717092 4.227616 5.205255 1.524168 0.000000 4.852142 4.535828 3.345960 5.114693 4.512364 4.607172 5.877095 2.565581 1.527344 0.000000 2.732144 4.523153 3.390478 3.804309 2.678877 1.387048 3.693532 4.156716 3.794672 3.825211 0.000000 5.411861 9.521050 3.633659 3.516862 2.678685 3.814126 1.469925 4.885817 5.983110 6.822711 5.106981 0.000000 1.749779 4.007047 3.724049 5.057819 3.638115 2.400443 4.387094 4.675024 4.309131 3.842807 1.396751 5.806962 0.000000 4.024864 4.016195 4.187720 3.841596 3.403304 2.415404 4.681023 4.386189 3.611847 3.755832 1.390159 6.000472 2.412769 0.000000 5.720083 10.398674 4.676479 4.971819 3.923732 4.707493 2.396545 6.153415 7.274889 7.946184 6.006442 1.509275 6.487596 7.064239 0.000000 2.716827 2.717555 4.712572 6.080043 4.866005 3.677555 5.752294 5.320900 4.618659 3.784641 2.420471 7.157226 1.390637 2.797146 7.865089 0.000000 4.538059 2.726452 5.079721 5.098556 4.685478 3.684113 5.977407 5.054157 3.955748 3.679897 2.411422 7.312026 2.788296 1.390517 8.347742 2.431103 0.000000 4.002106 1.761178 5.280755 6.068900 5.267011 4.148674 6.403757 5.463515 4.429865 3.677964 2.762144 7.791254 2.388750 2.394100 8.675080 1.389920 1.390235 0.000000 5.986796 7.547159 2.416512 2.942681 3.122059 4.401738 4.324108 1.089752 2.179573 3.511398 4.655801 4.596309 5.401180 4.783234 5.976971 6.147400 5.596031 6.205617 0.000000 5.716908 7.254560 2.343653 4.497046 4.032598 5.041812 5.084684 1.093349 2.173480 2.805407 5.029683 5.449555 5.332642 5.333678 6.603112 5.883350 5.871107 6.108365 1.768306 0.000000 6.420333 6.081669 3.791384 4.374917 4.596011 5.215146 6.094665 2.110758 1.096562 2.160227 4.790249 6.737726 5.349995 4.408263 8.091240 5.543055 4.618171 5.177961 2.432617 2.493855 0.000000 5.167727 5.240655 3.097011 3.215250 3.273865 3.598237 4.863356 2.150017 1.092394 2.164085 3.145410 5.759095 3.938494 2.725329 7.091936 4.317750 3.225370 3.981374 2.505767 3.067737 1.753306 0.000000 3.788324 4.188925 2.967316 5.080851 4.103534 3.949170 5.325776 2.857814 2.176590 1.091920 3.110789 6.397797 2.874023 3.354267 7.391903 2.893562 3.360107 3.118491 3.864559 3.178438 3.076461 2.530178 0.000000 5.391795 5.217988 3.691967 5.882135 5.224631 5.473385 6.476309 2.823667 2.173836 1.094775 4.780277 7.294799 4.640620 4.831820 8.361233 4.542238 4.723974 4.563894 3.809600 2.621578 2.514927 3.076750 1.769395 0.000000 5.375066 3.808485 4.342245 5.661204 5.234063 5.109860 6.668998 3.504431 2.169927 1.092851 4.116010 7.695355 4.121045 3.729749 8.843130 3.736710 3.280124 3.272144 4.332338 3.802651 2.498680 2.497950 1.763143 1.770912 0.000000 6.187193 9.926915 4.309264 3.212219 2.991567 4.149919 2.082877 5.279165 6.291879 7.296621 5.473102 1.091225 6.367692 6.176969 2.169659 7.700455 7.538583 8.186447 4.799412 5.941062 6.949554 5.945976 6.966860 7.842525 8.100651 0.000000 5.646839 9.599687 3.189505 3.603652 2.838357 4.232058 2.093196 4.287757 5.562705 6.439481 5.381422 1.092620 6.020767 6.234750 2.165672 7.305127 7.477745 7.923624 3.961692 4.697709 6.241412 5.519934 6.119099 6.778755 7.385547 1.780761 0.000000 4.869037 4.879489 4.456401 3.209163 3.317598 2.639614 4.650623 4.463238 3.752194 4.275196 2.137039 5.841827 3.387927 1.082050 7.016581 3.879067 2.153358 3.382646 4.614583 5.501012 4.397275 2.705587 4.072861 5.353582 4.263893 5.829755 6.106828 0.000000 6.769102 11.415036 5.417436 5.574128 4.773915 5.715122 3.350488 6.752358 7.977806 8.735690 7.020970 2.132657 7.536144 8.026189 1.093320 8.906851 9.324987 9.693237 6.461618 7.121080 8.714292 7.847188 8.254839 9.087179 9.666254 2.500505 2.503217 7.910800 0.000000 5.210798 10.169310 4.462147 5.493474 4.130318 4.786289 2.660764 6.099507 7.239463 7.726623 5.963854 2.155362 6.214615 7.145975 1.092368 7.555811 8.341045 8.496579 6.096618 6.429225 8.112300 7.168760 7.093579 8.053591 8.660483 3.075477 2.500531 7.258683 1.774374 0.000000 5.778825 10.470199 5.317519 5.246837 4.233598 4.705475 2.645917 6.833221 7.812700 8.450867 6.038318 2.155014 6.540792 7.089264 1.092514 7.928467 8.388840 8.733646 6.674056 7.387365 8.669505 7.500295 7.831294 8.964524 9.274105 2.512120 3.072920 7.022729 1.773368 1.779648 0.000000 2.856553 2.864385 5.310619 7.052800 5.704525 4.548180 6.449319 6.000948 5.360075 4.313169 3.401149 7.828894 2.149948 3.878504 8.405969 1.081358 3.412396 2.158622 6.909863 6.417872 6.267985 5.212836 3.384420 4.876325 4.263957 8.464761 7.946696 4.960409 9.448480 7.974839 8.480021 0.000000 5.619822 2.872155 5.883309 5.510927 5.435237 4.561990 6.807389 5.580758 4.322077 4.149577 3.392873 8.083756 3.870054 2.150066 9.198822 3.410034 1.081772 2.155062 6.026993 6.400589 4.759972 3.549496 4.077265 5.172904 3.534821 8.208452 8.231416 2.487815 10.143384 9.262723 9.236643 4.305296 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:-.5085,-2.6397,1.0219;-5.169,-.1823,-.2643;1.3298,.637,1.5273;2.1364,1.7322,-1.6569;1.7978,.2106,-.4884;.6527,-.8454,-1.0345;2.9442,-.9117,-.3723;.8083,2.4199,1.4921;-.5823,2.6889,.9291;-1.7163,2.0112,1.6956;-.7096,-.6601,-.8505;4.3444,-.5376,-.1267;-1.3856,-1.4577,.0756;-1.4131,.2635,-1.615;5.0913,-1.8065,.2046;-2.7591,-1.3277,.2507;-2.7846,.4156,-1.4436;-3.436,-.3797,-.5076;1.5788,2.9711,.9534;.8673,2.6951,2.5486;-.7165,3.777,.9547;-.6101,2.3985,-.1236;-1.6203,.9239,1.6671;-1.7204,2.3236,2.7448;-2.6852,2.2691,1.2608;4.7276,-.0598,-1.0299;4.3754,.1765,.6997;-.8778,.8659,-2.3371;6.1437,-1.5656,.3771;4.6885,-2.2705,1.1078;5.0307,-2.5197,-.6208;-3.2784,-1.9435,.972;-3.3306,1.1444,-2.0276; 0.4378208 0.1727663 0.1543233 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= 1.55D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 8.43D-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= 531 531 531 531 531 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2637.18881497460 -2637.18881497451 0.000000000095 -2637.18881497 2 2.630860826587e+03 -1.056232081726e+04 3.134023549642e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018635 LenY= 11323722155 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. 10171 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686145306. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 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= 2.44D+02 5.55D+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= 4.47D+01 1.10D+00. 99 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 4.29D-01 9.90D-02. 99 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.49D-03 6.17D-03. 99 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.68D-05 3.77D-04. 92 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 4.06D-08 1.43D-05. 41 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 6.34D-11 4.79D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 8.07D-14 2.13D-08. 1 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 1.15D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 632 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.423 -18.976 301.255 -13.595 -40.175 298.437 367.040 -19.530 335.071 -17.273 -59.528 336.886 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19430.700S 2024-09-24T09:25:22.000 -101.56839 -101.56473 -88.86498 -88.82197 -77.20397 -19.18409 -19.16859 -10.26657 -10.25732 -10.25293 -10.23357 -10.20584 -10.20519 -10.19955 -10.19888 -10.16727 -10.16144 -10.15050 -9.48306 -9.47935 -7.95164 -7.90993 -7.24778 -7.24390 -7.23789 -7.23737 -7.23423 -7.23385 -6.68594 -5.91533 -5.91146 -5.90585 -5.87429 -5.86671 -5.86637 -4.84840 -4.84742 -4.84585 -1.10426 -1.05894 -0.91867 -0.88496 -0.84195 -0.82110 -0.78912 -0.76699 -0.75469 -0.74535 -0.72631 -0.67117 -0.65391 -0.64217 -0.61862 -0.59333 -0.57903 -0.54327 -0.52024 -0.51006 -0.49850 -0.48355 -0.46906 -0.46218 -0.45909 -0.45319 -0.45147 -0.43555 -0.42321 -0.40820 -0.40624 -0.40429 -0.39666 -0.38675 -0.37679 -0.37346 -0.36862 -0.35712 -0.35547 -0.34846 -0.33911 -0.33346 -0.33119 -0.32686 -0.32330 -0.31340 -0.27637 -0.27226 -0.25925 -0.25790 -0.25253 -0.04379 -0.03934 -0.02693 -0.01442 -0.00170 0.00505 0.00831 0.01176 0.01726 0.01987 0.02630 0.03203 0.03544 0.03711 0.03929 0.04446 0.05211 0.05510 0.05839 0.06045 0.06389 0.06696 0.07266 0.07674 0.08178 0.08368 0.08621 0.09177 0.09259 0.09339 0.09671 0.10489 0.10775 0.10953 0.11315 0.11532 0.11897 0.12233 0.12279 0.12775 0.13047 0.13122 0.13234 0.14248 0.14486 0.14739 0.15151 0.15321 0.15724 0.15887 0.16177 0.16795 0.17194 0.17509 0.17797 0.18183 0.18805 0.18916 0.19036 0.19515 0.19633 0.19780 0.20474 0.20946 0.21158 0.21518 0.21699 0.22080 0.22342 0.22711 0.22728 0.23269 0.23542 0.23759 0.23985 0.24231 0.24588 0.24724 0.24820 0.25755 0.25937 0.26657 0.26940 0.27249 0.27681 0.27867 0.28549 0.28912 0.29657 0.30031 0.30513 0.30621 0.31340 0.31608 0.32046 0.32532 0.33341 0.33735 0.33924 0.34787 0.35296 0.35593 0.36363 0.36556 0.37092 0.37560 0.37830 0.38901 0.39438 0.40094 0.40836 0.41246 0.41669 0.43136 0.43317 0.44220 0.44942 0.46123 0.47061 0.48142 0.49170 0.49501 0.49604 0.50259 0.50994 0.51644 0.51738 0.52830 0.54467 0.54803 0.55072 0.55812 0.55902 0.57182 0.58175 0.59172 0.60032 0.60687 0.60958 0.61781 0.62756 0.62843 0.63631 0.64704 0.65221 0.65611 0.65806 0.66661 0.67033 0.67502 0.68186 0.68330 0.69970 0.70365 0.70534 0.70670 0.71647 0.71839 0.72657 0.73354 0.73403 0.74064 0.74819 0.75920 0.76940 0.77276 0.78164 0.79203 0.80483 0.80892 0.81302 0.82435 0.83398 0.84654 0.85075 0.85693 0.86224 0.86503 0.86953 0.87175 0.87512 0.88096 0.89111 0.89806 0.90267 0.90421 0.91592 0.92712 0.93335 0.93795 0.94644 0.95304 0.95938 0.96383 0.98202 0.98292 0.99307 0.99896 1.00283 1.01702 1.02053 1.03466 1.05352 1.05931 1.06431 1.07803 1.10006 1.10438 1.11531 1.12187 1.14427 1.16689 1.17604 1.19453 1.19557 1.20526 1.21125 1.22878 1.23256 1.25042 1.26030 1.26314 1.27331 1.29437 1.30151 1.31082 1.32352 1.34235 1.37715 1.39155 1.44107 1.46054 1.46681 1.47799 1.48907 1.51315 1.52193 1.52883 1.53577 1.55016 1.55422 1.56358 1.56877 1.58318 1.58441 1.59432 1.60258 1.61254 1.62305 1.62536 1.63685 1.64789 1.65164 1.65409 1.66352 1.67463 1.68829 1.69730 1.70644 1.71311 1.72481 1.74313 1.74851 1.75377 1.77000 1.77551 1.78008 1.80545 1.80776 1.81495 1.82640 1.84215 1.84899 1.85434 1.86652 1.87330 1.89453 1.90707 1.91241 1.91804 1.94568 1.94897 1.96729 1.98372 1.99512 1.99747 2.01612 2.02099 2.02752 2.05639 2.06618 2.06915 2.08590 2.10876 2.11866 2.13001 2.14434 2.17148 2.17326 2.20475 2.21963 2.25269 2.25559 2.26788 2.29383 2.30503 2.31577 2.31853 2.34020 2.36648 2.36984 2.38747 2.42590 2.43743 2.46848 2.47848 2.50096 2.50548 2.51655 2.52399 2.54180 2.55953 2.56393 2.57009 2.58178 2.58760 2.60102 2.62154 2.63307 2.65001 2.65499 2.65567 2.67111 2.68236 2.70511 2.71828 2.72406 2.74539 2.76443 2.78068 2.78414 2.78697 2.79307 2.79911 2.82118 2.82655 2.83668 2.85040 2.85988 2.86842 2.89044 2.89484 2.90826 2.91709 2.94060 2.96721 2.97974 3.02127 3.03497 3.07413 3.09837 3.10393 3.13790 3.17493 3.22563 3.23946 3.25638 3.27223 3.31117 3.34922 3.37239 3.40096 3.44190 3.55924 3.62953 3.75094 3.79061 3.80788 3.82117 3.82448 3.83066 3.83325 3.84406 3.84987 3.98475 4.06685 4.09268 4.13952 4.15340 4.22621 4.30690 4.81774 5.02643 5.08619 5.11864 5.16499 5.44945 5.63692 7.17387 7.95223 7.97413 9.77368 9.81703 13.93706 13.97726 14.01259 17.35103 17.39099 17.39730 17.44207 17.49364 17.51076 23.49949 23.84228 23.85930 23.87582 23.90416 23.92742 23.97729 24.00550 24.01475 24.06243 24.15111 25.88724 25.94435 26.11883 26.26236 26.66325 26.77266 49.89317 49.93704 163.30851 189.14543 189.16867 215.76578 215.81692 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 0.344867 0.346575 0.579467 -0.028926 -0.857177 -0.011965 0.043368 -0.828921 0.031166 -0.567594 -1.395209 -0.258282 0.898904 -0.505624 -0.488332 -0.449125 -0.653496 0.936143 0.250258 0.230774 0.160770 0.186800 0.176842 0.152714 0.159676 0.215322 0.205764 0.214997 0.173037 0.163650 0.166908 0.209482 0.197168 -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 0.344867 0.346575 0.579467 -0.028926 -0.857177 -0.011965 0.043368 -0.347890 0.378737 -0.078362 -1.395209 0.162804 0.898904 -0.290627 0.015262 -0.239643 -0.456327 0.936143 -0.00000 2.57349185e-01 1.04297807e+00 9.22506545e-01 3.62423068e+02 -1.89761100e+01 3.01255097e+02 -1.35946889e+01 -4.01751182e+01 2.98436865e+02 -12.5791 -5.7124 0.0016 0.0019 0.0028 7.4644 18.9668 27.9275 39.6322 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 16.6271 27.8691 39.5861 48.6808 65.5075 73.6706 93.1021 105.3098 120.5827 144.7159 152.2445 176.1296 181.3012 199.2226 216.6100 227.4492 245.4147 251.3918 288.5316 301.5862 327.7792 336.1732 370.1841 393.7060 417.4369 426.7530 436.8500 461.2527 483.0554 516.1353 567.3544 611.1641 617.8401 648.7591 686.8843 719.2381 780.5551 783.9296 788.2638 829.6889 836.2509 844.5180 881.6973 888.7082 897.6062 952.4888 970.7451 1012.5379 1048.9490 1068.2359 1074.8526 1105.4023 1108.0281 1119.6328 1160.0961 1168.1305 1239.2584 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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:-.7033,1.6487,-2.1851;-4.7796,-1.5881,-.6617;1.9372,-.5882,-.6375;1.8813,.1399,2.7471;1.5906,.7836,.9315;.1086,1.4585,.6611;2.4007,2.0922,.4643;1.8842,-2.244,.2036;.4954,-2.7505,.5749;-.4484,-2.9342,-.6118;-1.0266,.7191,.3636;3.8493,2.2029,.6881;-1.5293,.7389,-.9394;-1.6969,.0118,1.3551;4.3311,3.3936,-.1044;-2.6911,.0448,-1.2592;-2.8528,-.6983,1.0499;-3.329,-.6753,-.256;2.5416,-2.1868,1.0709;2.3558,-2.8921,-.54;.6465,-3.7119,1.0803;.0499,-2.0797,1.313;-.635,-1.9865,-1.1209;-.0276,-3.6337,-1.3413;-1.413,-3.3277,-.2815;4.0148,2.3288,1.7593;4.3257,1.2774,.3561;-1.3023,.0156,2.3626;5.4061,3.5152,.0537;4.1511,3.2489,-1.1721;3.8282,4.3068,.2221;-3.0747,.0584,-2.2702;-3.3669,-1.261,1.8176; oldchk=opt-b3lyp-pople.chk #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 CONF163 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 2160.2846608002 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 -0.0463685011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.423441 0.000000 3.790881 6.790828 0.000000 5.769193 7.679419 3.462533 0.000000 3.965307 6.981551 2.112811 1.948137 0.000000 2.965865 5.909774 3.036281 3.038512 1.650693 0.000000 4.104967 8.146710 2.934863 3.048388 1.608450 2.386246 0.000000 5.249216 6.751651 1.857983 3.486038 3.127712 4.131622 4.374658 0.000000 5.329905 5.541309 2.867832 3.872201 3.717092 4.227616 5.205255 1.524168 0.000000 4.852142 4.535828 3.345960 5.114693 4.512364 4.607172 5.877095 2.565581 1.527344 0.000000 2.732144 4.523153 3.390478 3.804309 2.678877 1.387048 3.693532 4.156716 3.794672 3.825211 0.000000 5.411861 9.521050 3.633659 3.516862 2.678685 3.814126 1.469925 4.885817 5.983110 6.822711 5.106981 0.000000 1.749779 4.007047 3.724049 5.057819 3.638115 2.400443 4.387094 4.675024 4.309131 3.842807 1.396751 5.806962 0.000000 4.024864 4.016195 4.187720 3.841596 3.403304 2.415404 4.681023 4.386189 3.611847 3.755832 1.390159 6.000472 2.412769 0.000000 5.720083 10.398674 4.676479 4.971819 3.923732 4.707493 2.396545 6.153415 7.274889 7.946184 6.006442 1.509275 6.487596 7.064239 0.000000 2.716827 2.717555 4.712572 6.080043 4.866005 3.677555 5.752294 5.320900 4.618659 3.784641 2.420471 7.157226 1.390637 2.797146 7.865089 0.000000 4.538059 2.726452 5.079721 5.098556 4.685478 3.684113 5.977407 5.054157 3.955748 3.679897 2.411422 7.312026 2.788296 1.390517 8.347742 2.431103 0.000000 4.002106 1.761178 5.280755 6.068900 5.267011 4.148674 6.403757 5.463515 4.429865 3.677964 2.762144 7.791254 2.388750 2.394100 8.675080 1.389920 1.390235 0.000000 5.986796 7.547159 2.416512 2.942681 3.122059 4.401738 4.324108 1.089752 2.179573 3.511398 4.655801 4.596309 5.401180 4.783234 5.976971 6.147400 5.596031 6.205617 0.000000 5.716908 7.254560 2.343653 4.497046 4.032598 5.041812 5.084684 1.093349 2.173480 2.805407 5.029683 5.449555 5.332642 5.333678 6.603112 5.883350 5.871107 6.108365 1.768306 0.000000 6.420333 6.081669 3.791384 4.374917 4.596011 5.215146 6.094665 2.110758 1.096562 2.160227 4.790249 6.737726 5.349995 4.408263 8.091240 5.543055 4.618171 5.177961 2.432617 2.493855 0.000000 5.167727 5.240655 3.097011 3.215250 3.273865 3.598237 4.863356 2.150017 1.092394 2.164085 3.145410 5.759095 3.938494 2.725329 7.091936 4.317750 3.225370 3.981374 2.505767 3.067737 1.753306 0.000000 3.788324 4.188925 2.967316 5.080851 4.103534 3.949170 5.325776 2.857814 2.176590 1.091920 3.110789 6.397797 2.874023 3.354267 7.391903 2.893562 3.360107 3.118491 3.864559 3.178438 3.076461 2.530178 0.000000 5.391795 5.217988 3.691967 5.882135 5.224631 5.473385 6.476309 2.823667 2.173836 1.094775 4.780277 7.294799 4.640620 4.831820 8.361233 4.542238 4.723974 4.563894 3.809600 2.621578 2.514927 3.076750 1.769395 0.000000 5.375066 3.808485 4.342245 5.661204 5.234063 5.109860 6.668998 3.504431 2.169927 1.092851 4.116010 7.695355 4.121045 3.729749 8.843130 3.736710 3.280124 3.272144 4.332338 3.802651 2.498680 2.497950 1.763143 1.770912 0.000000 6.187193 9.926915 4.309264 3.212219 2.991567 4.149919 2.082877 5.279165 6.291879 7.296621 5.473102 1.091225 6.367692 6.176969 2.169659 7.700455 7.538583 8.186447 4.799412 5.941062 6.949554 5.945976 6.966860 7.842525 8.100651 0.000000 5.646839 9.599687 3.189505 3.603652 2.838357 4.232058 2.093196 4.287757 5.562705 6.439481 5.381422 1.092620 6.020767 6.234750 2.165672 7.305127 7.477745 7.923624 3.961692 4.697709 6.241412 5.519934 6.119099 6.778755 7.385547 1.780761 0.000000 4.869037 4.879489 4.456401 3.209163 3.317598 2.639614 4.650623 4.463238 3.752194 4.275196 2.137039 5.841827 3.387927 1.082050 7.016581 3.879067 2.153358 3.382646 4.614583 5.501012 4.397275 2.705587 4.072861 5.353582 4.263893 5.829755 6.106828 0.000000 6.769102 11.415036 5.417436 5.574128 4.773915 5.715122 3.350488 6.752358 7.977806 8.735690 7.020970 2.132657 7.536144 8.026189 1.093320 8.906851 9.324987 9.693237 6.461618 7.121080 8.714292 7.847188 8.254839 9.087179 9.666254 2.500505 2.503217 7.910800 0.000000 5.210798 10.169310 4.462147 5.493474 4.130318 4.786289 2.660764 6.099507 7.239463 7.726623 5.963854 2.155362 6.214615 7.145975 1.092368 7.555811 8.341045 8.496579 6.096618 6.429225 8.112300 7.168760 7.093579 8.053591 8.660483 3.075477 2.500531 7.258683 1.774374 0.000000 5.778825 10.470199 5.317519 5.246837 4.233598 4.705475 2.645917 6.833221 7.812700 8.450867 6.038318 2.155014 6.540792 7.089264 1.092514 7.928467 8.388840 8.733646 6.674056 7.387365 8.669505 7.500295 7.831294 8.964524 9.274105 2.512120 3.072920 7.022729 1.773368 1.779648 0.000000 2.856553 2.864385 5.310619 7.052800 5.704525 4.548180 6.449319 6.000948 5.360075 4.313169 3.401149 7.828894 2.149948 3.878504 8.405969 1.081358 3.412396 2.158622 6.909863 6.417872 6.267985 5.212836 3.384420 4.876325 4.263957 8.464761 7.946696 4.960409 9.448480 7.974839 8.480021 0.000000 5.619822 2.872155 5.883309 5.510927 5.435237 4.561990 6.807389 5.580758 4.322077 4.149577 3.392873 8.083756 3.870054 2.150066 9.198822 3.410034 1.081772 2.155062 6.026993 6.400589 4.759972 3.549496 4.077265 5.172904 3.534821 8.208452 8.231416 2.487815 10.143384 9.262723 9.236643 4.305296 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:-.5085,-2.6397,1.0219;-5.169,-.1823,-.2643;1.3298,.637,1.5273;2.1364,1.7322,-1.6569;1.7978,.2106,-.4884;.6527,-.8454,-1.0345;2.9442,-.9117,-.3723;.8083,2.4199,1.4921;-.5823,2.6889,.9291;-1.7163,2.0112,1.6956;-.7096,-.6601,-.8505;4.3444,-.5376,-.1267;-1.3856,-1.4577,.0756;-1.4131,.2635,-1.615;5.0913,-1.8065,.2046;-2.7591,-1.3277,.2507;-2.7846,.4156,-1.4436;-3.436,-.3797,-.5076;1.5788,2.9711,.9534;.8673,2.6951,2.5486;-.7165,3.777,.9547;-.6101,2.3985,-.1236;-1.6203,.9239,1.6671;-1.7204,2.3236,2.7448;-2.6852,2.2691,1.2608;4.7276,-.0598,-1.0299;4.3754,.1765,.6997;-.8778,.8659,-2.3371;6.1437,-1.5656,.3771;4.6885,-2.2705,1.1078;5.0307,-2.5197,-.6208;-3.2784,-1.9435,.972;-3.3306,1.1444,-2.0276; 0.4378208 0.1727663 0.1543233 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= 1.55D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 8.43D-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 -2637.18881497456 -2637.18881497477 -0.000000000207 -2637.18881497 2 2.630860826577e+03 -1.056232081737e+04 3.134023549768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018635 LenY= 11323722155 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. PT372.600S 2024-09-24T09:26:10.000 -101.56839 -101.56473 -88.86498 -88.82197 -77.20397 -19.18409 -19.16859 -10.26657 -10.25732 -10.25293 -10.23357 -10.20584 -10.20519 -10.19955 -10.19888 -10.16727 -10.16144 -10.15050 -9.48306 -9.47935 -7.95164 -7.90993 -7.24778 -7.24390 -7.23789 -7.23737 -7.23423 -7.23385 -6.68594 -5.91533 -5.91146 -5.90585 -5.87429 -5.86671 -5.86637 -4.84840 -4.84742 -4.84585 -1.10426 -1.05894 -0.91867 -0.88496 -0.84195 -0.82110 -0.78912 -0.76699 -0.75469 -0.74535 -0.72631 -0.67117 -0.65391 -0.64217 -0.61862 -0.59333 -0.57903 -0.54327 -0.52024 -0.51006 -0.49850 -0.48355 -0.46906 -0.46218 -0.45909 -0.45319 -0.45147 -0.43555 -0.42321 -0.40820 -0.40624 -0.40429 -0.39666 -0.38675 -0.37679 -0.37346 -0.36862 -0.35712 -0.35547 -0.34846 -0.33911 -0.33346 -0.33119 -0.32686 -0.32330 -0.31340 -0.27637 -0.27226 -0.25925 -0.25790 -0.25253 -0.04379 -0.03934 -0.02693 -0.01442 -0.00170 0.00505 0.00831 0.01176 0.01726 0.01987 0.02630 0.03203 0.03544 0.03711 0.03929 0.04446 0.05211 0.05510 0.05839 0.06045 0.06389 0.06696 0.07266 0.07674 0.08178 0.08368 0.08621 0.09177 0.09259 0.09339 0.09671 0.10489 0.10775 0.10953 0.11315 0.11532 0.11897 0.12233 0.12279 0.12775 0.13047 0.13122 0.13234 0.14248 0.14486 0.14739 0.15151 0.15321 0.15724 0.15887 0.16177 0.16795 0.17194 0.17509 0.17797 0.18183 0.18805 0.18916 0.19036 0.19515 0.19633 0.19780 0.20474 0.20946 0.21158 0.21518 0.21699 0.22080 0.22342 0.22711 0.22728 0.23269 0.23542 0.23759 0.23985 0.24231 0.24588 0.24724 0.24820 0.25755 0.25937 0.26657 0.26940 0.27249 0.27681 0.27867 0.28549 0.28912 0.29657 0.30031 0.30513 0.30621 0.31340 0.31608 0.32046 0.32532 0.33341 0.33735 0.33924 0.34787 0.35296 0.35593 0.36363 0.36556 0.37092 0.37560 0.37830 0.38901 0.39438 0.40094 0.40836 0.41246 0.41669 0.43136 0.43317 0.44220 0.44942 0.46123 0.47061 0.48142 0.49170 0.49501 0.49604 0.50259 0.50994 0.51644 0.51738 0.52830 0.54467 0.54803 0.55072 0.55812 0.55902 0.57182 0.58175 0.59172 0.60032 0.60687 0.60958 0.61781 0.62756 0.62843 0.63631 0.64704 0.65221 0.65611 0.65806 0.66661 0.67033 0.67502 0.68186 0.68330 0.69970 0.70365 0.70534 0.70670 0.71647 0.71839 0.72657 0.73354 0.73403 0.74064 0.74819 0.75920 0.76940 0.77276 0.78164 0.79203 0.80483 0.80892 0.81302 0.82435 0.83398 0.84654 0.85075 0.85693 0.86224 0.86503 0.86953 0.87175 0.87512 0.88096 0.89111 0.89806 0.90267 0.90421 0.91592 0.92712 0.93335 0.93795 0.94644 0.95304 0.95938 0.96383 0.98202 0.98292 0.99307 0.99896 1.00283 1.01702 1.02053 1.03466 1.05352 1.05931 1.06431 1.07803 1.10006 1.10438 1.11531 1.12187 1.14427 1.16689 1.17604 1.19453 1.19557 1.20526 1.21125 1.22878 1.23256 1.25042 1.26030 1.26314 1.27331 1.29437 1.30151 1.31082 1.32352 1.34235 1.37715 1.39155 1.44107 1.46054 1.46681 1.47799 1.48907 1.51315 1.52193 1.52883 1.53577 1.55016 1.55422 1.56358 1.56877 1.58318 1.58441 1.59432 1.60258 1.61254 1.62305 1.62536 1.63685 1.64789 1.65164 1.65409 1.66352 1.67463 1.68829 1.69730 1.70644 1.71311 1.72481 1.74313 1.74851 1.75377 1.77000 1.77551 1.78008 1.80545 1.80776 1.81495 1.82640 1.84215 1.84899 1.85434 1.86652 1.87330 1.89453 1.90707 1.91241 1.91804 1.94568 1.94897 1.96729 1.98372 1.99512 1.99747 2.01612 2.02099 2.02752 2.05639 2.06618 2.06915 2.08590 2.10876 2.11866 2.13001 2.14434 2.17148 2.17326 2.20475 2.21963 2.25269 2.25559 2.26788 2.29383 2.30503 2.31577 2.31853 2.34020 2.36648 2.36984 2.38747 2.42590 2.43743 2.46848 2.47848 2.50096 2.50548 2.51655 2.52399 2.54180 2.55953 2.56393 2.57009 2.58178 2.58760 2.60102 2.62154 2.63307 2.65001 2.65499 2.65567 2.67111 2.68236 2.70511 2.71828 2.72406 2.74539 2.76443 2.78068 2.78414 2.78697 2.79307 2.79911 2.82118 2.82655 2.83668 2.85040 2.85988 2.86842 2.89044 2.89484 2.90826 2.91709 2.94060 2.96721 2.97974 3.02127 3.03497 3.07413 3.09837 3.10393 3.13790 3.17493 3.22563 3.23946 3.25638 3.27223 3.31117 3.34922 3.37239 3.40096 3.44190 3.55924 3.62953 3.75094 3.79061 3.80788 3.82117 3.82448 3.83066 3.83325 3.84406 3.84987 3.98475 4.06685 4.09268 4.13952 4.15340 4.22621 4.30690 4.81774 5.02643 5.08619 5.11864 5.16499 5.44945 5.63692 7.17387 7.95223 7.97413 9.77368 9.81703 13.93706 13.97726 14.01259 17.35103 17.39099 17.39730 17.44207 17.49364 17.51076 23.49949 23.84228 23.85930 23.87582 23.90416 23.92742 23.97729 24.00550 24.01475 24.06243 24.15111 25.88724 25.94435 26.11883 26.26236 26.66325 26.77266 49.89317 49.93704 163.30851 189.14543 189.16867 215.76578 215.81692 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 0.344867 0.346575 0.579467 -0.028926 -0.857177 -0.011965 0.043368 -0.828921 0.031166 -0.567594 -1.395209 -0.258282 0.898904 -0.505624 -0.488332 -0.449125 -0.653496 0.936143 0.250258 0.230774 0.160770 0.186800 0.176842 0.152714 0.159676 0.215322 0.205764 0.214997 0.173037 0.163650 0.166908 0.209482 0.197168 -0.00000 0.6541 2.6510 2.3448 3.5991 -134.1900 -143.4440 -144.8980 -4.9540 7.1730 3.2541 6.6540 -2.6000 -4.0540 -4.9540 7.1730 3.2541 144.8990 7.5603 12.8642 -9.1726 -25.6375 14.3266 -14.0182 6.0110 22.3400 17.9358 -6144.8688 -2082.8708 -1225.4247 -139.8549 4.0028 -26.3141 27.7362 32.8672 11.4048 -1430.4256 -1303.9912 -527.9858 -24.4685 22.1294 -26.3412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Prothiofos CONF163 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2637.188815 RMSD=9.333e-11 Dipole=0.7947316,-1.153372,-0.2078098 Quadrupole=5.6468517,1.1243423,-6.771194,2.6515347,-4.3569668,-0.9965402 PG=C01 [X(C11H15Cl2O2P1S2)] 0 -0.7033017396 1.648664333 -2.1851228409 0 -4.7795691073 -1.5881278169 -0.6616612361 0 1.9371920785 -0.5881871027 -0.6375218941 0 1.881318003 0.139940332 2.747126276 0 1.5905605737 0.7836267855 0.9315369379 0 0.1085829579 1.4584579177 0.6611061632 0 2.4006891419 2.0922351939 0.4642620609 0 1.8842028576 -2.2440019428 0.2036496994 0 0.4954416424 -2.7505386484 0.5749345323 0 -0.4483705853 -2.9342218536 -0.6117667908 0 -1.0266225282 0.7190709475 0.3635883964 0 3.8492518972 2.2029202515 0.6880805451 0 -1.5292704595 0.7388502434 -0.9394343357 0 -1.6968965747 0.0117945029 1.3550692557 0 4.3311160274 3.3935707338 -0.1044275862 0 -2.6911114123 0.0447772547 -1.2592134313 0 -2.8528082018 -0.6983226664 1.0498814442 0 -3.3290450225 -0.6753307775 -0.2560372969 0 2.5415951564 -2.1867884443 1.0708987341 0 2.3558018053 -2.8920887673 -0.5399826523 0 0.6464589306 -3.7119103828 1.0803115227 0 0.0498539714 -2.0797395457 1.3130434331 0 -0.6349916462 -1.9864647539 -1.1209008774 0 -0.0275953682 -3.6336549417 -1.3413380722 0 -1.4129654465 -3.3276731047 -0.2815013875 0 4.0147763261 2.3287602847 1.7593122027 0 4.325749073 1.2774293862 0.3560624833 0 -1.3022960248 0.0155721173 2.3625953973 0 5.4060864608 3.5151810267 0.053678795 0 4.1511140577 3.2489369822 -1.1721115066 0 3.8281882461 4.3068373861 0.2220597773 0 -3.0747108576 0.0583546762 -2.2701551523 0 -3.3668790063 -1.2610115944 1.8175682507 Gaussian 16 24-Sep-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:-.7033,1.6487,-2.1851;-4.7796,-1.5881,-.6617;1.9372,-.5882,-.6375;1.8813,.1399,2.7471;1.5906,.7836,.9315;.1086,1.4585,.6611;2.4007,2.0922,.4643;1.8842,-2.244,.2036;.4954,-2.7505,.5749;-.4484,-2.9342,-.6118;-1.0266,.7191,.3636;3.8493,2.2029,.6881;-1.5293,.7389,-.9394;-1.6969,.0118,1.3551;4.3311,3.3936,-.1044;-2.6911,.0448,-1.2592;-2.8528,-.6983,1.0499;-3.329,-.6753,-.256;2.5416,-2.1868,1.0709;2.3558,-2.8921,-.54;.6465,-3.7119,1.0803;.0499,-2.0797,1.313;-.635,-1.9865,-1.1209;-.0276,-3.6337,-1.3413;-1.413,-3.3277,-.2815;4.0148,2.3288,1.7593;4.3257,1.2774,.3561;-1.3023,.0156,2.3626;5.4061,3.5152,.0537;4.1511,3.2489,-1.1721;3.8282,4.3068,.2221;-3.0747,.0584,-2.2702;-3.3669,-1.261,1.8176; oldchk=opt-b3lyp-pople.chk #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 CONF163 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 2160.2846608002 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 -0.0463685011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.423441 0.000000 3.790881 6.790828 0.000000 5.769193 7.679419 3.462533 0.000000 3.965307 6.981551 2.112811 1.948137 0.000000 2.965865 5.909774 3.036281 3.038512 1.650693 0.000000 4.104967 8.146710 2.934863 3.048388 1.608450 2.386246 0.000000 5.249216 6.751651 1.857983 3.486038 3.127712 4.131622 4.374658 0.000000 5.329905 5.541309 2.867832 3.872201 3.717092 4.227616 5.205255 1.524168 0.000000 4.852142 4.535828 3.345960 5.114693 4.512364 4.607172 5.877095 2.565581 1.527344 0.000000 2.732144 4.523153 3.390478 3.804309 2.678877 1.387048 3.693532 4.156716 3.794672 3.825211 0.000000 5.411861 9.521050 3.633659 3.516862 2.678685 3.814126 1.469925 4.885817 5.983110 6.822711 5.106981 0.000000 1.749779 4.007047 3.724049 5.057819 3.638115 2.400443 4.387094 4.675024 4.309131 3.842807 1.396751 5.806962 0.000000 4.024864 4.016195 4.187720 3.841596 3.403304 2.415404 4.681023 4.386189 3.611847 3.755832 1.390159 6.000472 2.412769 0.000000 5.720083 10.398674 4.676479 4.971819 3.923732 4.707493 2.396545 6.153415 7.274889 7.946184 6.006442 1.509275 6.487596 7.064239 0.000000 2.716827 2.717555 4.712572 6.080043 4.866005 3.677555 5.752294 5.320900 4.618659 3.784641 2.420471 7.157226 1.390637 2.797146 7.865089 0.000000 4.538059 2.726452 5.079721 5.098556 4.685478 3.684113 5.977407 5.054157 3.955748 3.679897 2.411422 7.312026 2.788296 1.390517 8.347742 2.431103 0.000000 4.002106 1.761178 5.280755 6.068900 5.267011 4.148674 6.403757 5.463515 4.429865 3.677964 2.762144 7.791254 2.388750 2.394100 8.675080 1.389920 1.390235 0.000000 5.986796 7.547159 2.416512 2.942681 3.122059 4.401738 4.324108 1.089752 2.179573 3.511398 4.655801 4.596309 5.401180 4.783234 5.976971 6.147400 5.596031 6.205617 0.000000 5.716908 7.254560 2.343653 4.497046 4.032598 5.041812 5.084684 1.093349 2.173480 2.805407 5.029683 5.449555 5.332642 5.333678 6.603112 5.883350 5.871107 6.108365 1.768306 0.000000 6.420333 6.081669 3.791384 4.374917 4.596011 5.215146 6.094665 2.110758 1.096562 2.160227 4.790249 6.737726 5.349995 4.408263 8.091240 5.543055 4.618171 5.177961 2.432617 2.493855 0.000000 5.167727 5.240655 3.097011 3.215250 3.273865 3.598237 4.863356 2.150017 1.092394 2.164085 3.145410 5.759095 3.938494 2.725329 7.091936 4.317750 3.225370 3.981374 2.505767 3.067737 1.753306 0.000000 3.788324 4.188925 2.967316 5.080851 4.103534 3.949170 5.325776 2.857814 2.176590 1.091920 3.110789 6.397797 2.874023 3.354267 7.391903 2.893562 3.360107 3.118491 3.864559 3.178438 3.076461 2.530178 0.000000 5.391795 5.217988 3.691967 5.882135 5.224631 5.473385 6.476309 2.823667 2.173836 1.094775 4.780277 7.294799 4.640620 4.831820 8.361233 4.542238 4.723974 4.563894 3.809600 2.621578 2.514927 3.076750 1.769395 0.000000 5.375066 3.808485 4.342245 5.661204 5.234063 5.109860 6.668998 3.504431 2.169927 1.092851 4.116010 7.695355 4.121045 3.729749 8.843130 3.736710 3.280124 3.272144 4.332338 3.802651 2.498680 2.497950 1.763143 1.770912 0.000000 6.187193 9.926915 4.309264 3.212219 2.991567 4.149919 2.082877 5.279165 6.291879 7.296621 5.473102 1.091225 6.367692 6.176969 2.169659 7.700455 7.538583 8.186447 4.799412 5.941062 6.949554 5.945976 6.966860 7.842525 8.100651 0.000000 5.646839 9.599687 3.189505 3.603652 2.838357 4.232058 2.093196 4.287757 5.562705 6.439481 5.381422 1.092620 6.020767 6.234750 2.165672 7.305127 7.477745 7.923624 3.961692 4.697709 6.241412 5.519934 6.119099 6.778755 7.385547 1.780761 0.000000 4.869037 4.879489 4.456401 3.209163 3.317598 2.639614 4.650623 4.463238 3.752194 4.275196 2.137039 5.841827 3.387927 1.082050 7.016581 3.879067 2.153358 3.382646 4.614583 5.501012 4.397275 2.705587 4.072861 5.353582 4.263893 5.829755 6.106828 0.000000 6.769102 11.415036 5.417436 5.574128 4.773915 5.715122 3.350488 6.752358 7.977806 8.735690 7.020970 2.132657 7.536144 8.026189 1.093320 8.906851 9.324987 9.693237 6.461618 7.121080 8.714292 7.847188 8.254839 9.087179 9.666254 2.500505 2.503217 7.910800 0.000000 5.210798 10.169310 4.462147 5.493474 4.130318 4.786289 2.660764 6.099507 7.239463 7.726623 5.963854 2.155362 6.214615 7.145975 1.092368 7.555811 8.341045 8.496579 6.096618 6.429225 8.112300 7.168760 7.093579 8.053591 8.660483 3.075477 2.500531 7.258683 1.774374 0.000000 5.778825 10.470199 5.317519 5.246837 4.233598 4.705475 2.645917 6.833221 7.812700 8.450867 6.038318 2.155014 6.540792 7.089264 1.092514 7.928467 8.388840 8.733646 6.674056 7.387365 8.669505 7.500295 7.831294 8.964524 9.274105 2.512120 3.072920 7.022729 1.773368 1.779648 0.000000 2.856553 2.864385 5.310619 7.052800 5.704525 4.548180 6.449319 6.000948 5.360075 4.313169 3.401149 7.828894 2.149948 3.878504 8.405969 1.081358 3.412396 2.158622 6.909863 6.417872 6.267985 5.212836 3.384420 4.876325 4.263957 8.464761 7.946696 4.960409 9.448480 7.974839 8.480021 0.000000 5.619822 2.872155 5.883309 5.510927 5.435237 4.561990 6.807389 5.580758 4.322077 4.149577 3.392873 8.083756 3.870054 2.150066 9.198822 3.410034 1.081772 2.155062 6.026993 6.400589 4.759972 3.549496 4.077265 5.172904 3.534821 8.208452 8.231416 2.487815 10.143384 9.262723 9.236643 4.305296 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:-.5085,-2.6397,1.0219;-5.169,-.1823,-.2643;1.3298,.637,1.5273;2.1364,1.7322,-1.6569;1.7978,.2106,-.4884;.6527,-.8454,-1.0345;2.9442,-.9117,-.3723;.8083,2.4199,1.4921;-.5823,2.6889,.9291;-1.7163,2.0112,1.6956;-.7096,-.6601,-.8505;4.3444,-.5376,-.1267;-1.3856,-1.4577,.0756;-1.4131,.2635,-1.615;5.0913,-1.8065,.2046;-2.7591,-1.3277,.2507;-2.7846,.4156,-1.4436;-3.436,-.3797,-.5076;1.5788,2.9711,.9534;.8673,2.6951,2.5486;-.7165,3.777,.9547;-.6101,2.3985,-.1236;-1.6203,.9239,1.6671;-1.7204,2.3236,2.7448;-2.6852,2.2691,1.2608;4.7276,-.0598,-1.0299;4.3754,.1765,.6997;-.8778,.8659,-2.3371;6.1437,-1.5656,.3771;4.6885,-2.2705,1.1078;5.0307,-2.5197,-.6208;-3.2784,-1.9435,.972;-3.3306,1.1444,-2.0276; 0.4378208 0.1727663 0.1543233 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= 1.55D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 8.43D-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 -2637.18881497456 -2637.18881497 1 2.630860826564e+03 -1.056232081740e+04 3.134023549804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018635 LenY= 11323722155 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 4.8095 257.79 0.0139 0.000 88 91 0.10967 88 92 0.14812 89 90 0.56477 89 91 0.17878 89 92 0.30127 -2637.01207021 2 Singlet-A 4.9150 252.26 0.0133 0.000 86 91 0.30942 87 90 0.13421 88 90 0.51976 89 90 -0.15229 89 91 0.18421 89 92 0.15237 3 Singlet-A 5.0945 243.37 0.0194 0.000 87 90 0.55712 87 91 0.19928 87 92 0.20327 88 91 -0.14781 88 92 -0.11004 89 90 0.15793 4 Singlet-A 5.1459 240.94 0.0027 0.000 87 90 0.11049 88 90 -0.24986 88 91 0.17589 89 90 -0.19102 89 91 0.58743 5 Singlet-A 5.2743 235.07 0.0178 0.000 87 90 0.12084 88 90 -0.19978 88 92 0.21219 89 90 -0.24988 89 91 -0.18604 89 92 0.52471 6 Singlet-A 5.3375 232.29 0.1488 0.000 85 90 0.24638 85 91 0.13195 85 92 0.12120 86 90 -0.11888 87 90 0.18156 88 90 0.15313 88 91 0.49800 88 92 0.15593 89 91 -0.12499 89 92 -0.12952 7 Singlet-A 5.3511 231.70 0.0043 0.000 87 90 -0.25346 87 91 0.61627 87 92 0.15342 8 Singlet-A 5.4643 226.90 0.0079 0.000 85 90 0.41090 85 91 0.15529 85 92 0.24851 86 90 0.29584 87 92 -0.22176 88 91 -0.21885 89 92 -0.11199 9 Singlet-A 5.5150 224.81 0.0181 0.000 85 90 0.16008 85 92 0.11243 86 90 0.11914 87 90 -0.13473 87 91 -0.21734 87 92 0.53343 88 92 -0.19116 89 94 -0.11752 10 Singlet-A 5.5997 221.41 0.0047 0.000 85 90 -0.10136 86 91 -0.11411 87 92 0.13039 87 93 -0.10909 88 92 0.40730 88 93 -0.39148 89 92 -0.13700 89 93 0.27965 PT10432.300S 2024-09-24T09:48:34.000 -101.56839 -101.56473 -88.86498 -88.82197 -77.20397 -19.18409 -19.16859 -10.26657 -10.25732 -10.25293 -10.23357 -10.20584 -10.20519 -10.19955 -10.19888 -10.16727 -10.16144 -10.15050 -9.48306 -9.47935 -7.95164 -7.90993 -7.24778 -7.24390 -7.23789 -7.23737 -7.23423 -7.23385 -6.68594 -5.91533 -5.91146 -5.90585 -5.87429 -5.86671 -5.86637 -4.84840 -4.84742 -4.84585 -1.10426 -1.05894 -0.91867 -0.88496 -0.84195 -0.82110 -0.78912 -0.76699 -0.75469 -0.74535 -0.72631 -0.67117 -0.65391 -0.64217 -0.61862 -0.59333 -0.57903 -0.54327 -0.52024 -0.51006 -0.49850 -0.48355 -0.46906 -0.46218 -0.45909 -0.45319 -0.45147 -0.43555 -0.42321 -0.40820 -0.40624 -0.40429 -0.39666 -0.38675 -0.37679 -0.37346 -0.36862 -0.35712 -0.35547 -0.34846 -0.33911 -0.33346 -0.33119 -0.32686 -0.32330 -0.31340 -0.27637 -0.27226 -0.25925 -0.25790 -0.25253 -0.04379 -0.03934 -0.02693 -0.01442 -0.00170 0.00505 0.00831 0.01176 0.01726 0.01987 0.02630 0.03203 0.03544 0.03711 0.03929 0.04446 0.05211 0.05510 0.05839 0.06045 0.06389 0.06696 0.07266 0.07674 0.08178 0.08368 0.08621 0.09177 0.09259 0.09339 0.09671 0.10489 0.10775 0.10953 0.11315 0.11532 0.11897 0.12233 0.12279 0.12775 0.13047 0.13122 0.13234 0.14248 0.14486 0.14739 0.15151 0.15321 0.15724 0.15887 0.16177 0.16795 0.17194 0.17509 0.17797 0.18183 0.18805 0.18916 0.19036 0.19515 0.19633 0.19780 0.20474 0.20946 0.21158 0.21518 0.21699 0.22080 0.22342 0.22711 0.22728 0.23269 0.23542 0.23759 0.23985 0.24231 0.24588 0.24724 0.24820 0.25755 0.25937 0.26657 0.26940 0.27249 0.27681 0.27867 0.28549 0.28912 0.29657 0.30031 0.30513 0.30621 0.31340 0.31608 0.32046 0.32532 0.33341 0.33735 0.33924 0.34787 0.35296 0.35593 0.36363 0.36556 0.37092 0.37560 0.37830 0.38901 0.39438 0.40094 0.40836 0.41246 0.41669 0.43136 0.43317 0.44220 0.44942 0.46123 0.47061 0.48142 0.49170 0.49501 0.49604 0.50259 0.50994 0.51644 0.51738 0.52830 0.54467 0.54803 0.55072 0.55812 0.55902 0.57182 0.58175 0.59172 0.60032 0.60687 0.60958 0.61781 0.62756 0.62843 0.63631 0.64704 0.65221 0.65611 0.65806 0.66661 0.67033 0.67502 0.68186 0.68330 0.69970 0.70365 0.70534 0.70670 0.71647 0.71839 0.72657 0.73354 0.73403 0.74064 0.74819 0.75920 0.76940 0.77276 0.78164 0.79203 0.80483 0.80892 0.81302 0.82435 0.83398 0.84654 0.85075 0.85693 0.86224 0.86503 0.86953 0.87175 0.87512 0.88096 0.89111 0.89806 0.90267 0.90421 0.91592 0.92712 0.93335 0.93795 0.94644 0.95304 0.95938 0.96383 0.98202 0.98292 0.99307 0.99896 1.00283 1.01702 1.02053 1.03466 1.05352 1.05931 1.06431 1.07803 1.10006 1.10438 1.11531 1.12187 1.14427 1.16689 1.17604 1.19453 1.19557 1.20526 1.21125 1.22878 1.23256 1.25042 1.26030 1.26314 1.27331 1.29437 1.30151 1.31082 1.32352 1.34235 1.37715 1.39155 1.44107 1.46054 1.46681 1.47799 1.48907 1.51315 1.52193 1.52883 1.53577 1.55016 1.55422 1.56358 1.56877 1.58318 1.58441 1.59432 1.60258 1.61254 1.62305 1.62536 1.63685 1.64789 1.65164 1.65409 1.66352 1.67463 1.68829 1.69730 1.70644 1.71311 1.72481 1.74313 1.74851 1.75377 1.77000 1.77551 1.78008 1.80545 1.80776 1.81495 1.82640 1.84215 1.84899 1.85434 1.86652 1.87330 1.89453 1.90707 1.91241 1.91804 1.94568 1.94897 1.96729 1.98372 1.99512 1.99747 2.01612 2.02099 2.02752 2.05639 2.06618 2.06915 2.08590 2.10876 2.11866 2.13001 2.14434 2.17148 2.17326 2.20475 2.21963 2.25269 2.25559 2.26788 2.29383 2.30503 2.31577 2.31853 2.34020 2.36648 2.36984 2.38747 2.42590 2.43743 2.46848 2.47848 2.50096 2.50548 2.51655 2.52399 2.54180 2.55953 2.56393 2.57009 2.58178 2.58760 2.60102 2.62154 2.63307 2.65001 2.65499 2.65567 2.67111 2.68236 2.70511 2.71828 2.72406 2.74539 2.76443 2.78068 2.78414 2.78697 2.79307 2.79911 2.82118 2.82655 2.83668 2.85040 2.85988 2.86842 2.89044 2.89484 2.90826 2.91709 2.94060 2.96721 2.97974 3.02127 3.03497 3.07413 3.09837 3.10393 3.13790 3.17493 3.22563 3.23946 3.25638 3.27223 3.31117 3.34922 3.37239 3.40096 3.44190 3.55924 3.62953 3.75094 3.79061 3.80788 3.82117 3.82448 3.83066 3.83325 3.84406 3.84987 3.98475 4.06685 4.09268 4.13952 4.15340 4.22621 4.30690 4.81774 5.02643 5.08619 5.11864 5.16499 5.44945 5.63692 7.17387 7.95223 7.97413 9.77368 9.81703 13.93706 13.97726 14.01259 17.35103 17.39099 17.39730 17.44207 17.49364 17.51076 23.49949 23.84228 23.85930 23.87582 23.90416 23.92742 23.97729 24.00550 24.01475 24.06243 24.15111 25.88724 25.94435 26.11883 26.26236 26.66325 26.77266 49.89317 49.93704 163.30851 189.14543 189.16867 215.76578 215.81692 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 0.344867 0.346575 0.579467 -0.028926 -0.857177 -0.011965 0.043368 -0.828921 0.031166 -0.567594 -1.395209 -0.258282 0.898904 -0.505624 -0.488332 -0.449125 -0.653496 0.936143 0.250258 0.230774 0.160770 0.186800 0.176842 0.152714 0.159676 0.215322 0.205764 0.214997 0.173037 0.163650 0.166908 0.209482 0.197168 0.00000 0.6541 2.6510 2.3448 3.5991 -134.1900 -143.4440 -144.8980 -4.9540 7.1730 3.2541 6.6540 -2.6000 -4.0540 -4.9540 7.1730 3.2541 144.8990 7.5603 12.8642 -9.1726 -25.6375 14.3266 -14.0182 6.0110 22.3400 17.9358 -6144.8688 -2082.8708 -1225.4247 -139.8549 4.0028 -26.3141 27.7362 32.8672 11.4048 -1430.4256 -1303.9912 -527.9858 -24.4685 22.1294 -26.3412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Prothiofos CONF163 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2637.188815 RMSD=6.626e-09 PG=C01 [X(C11H15Cl2O2P1S2)] 0 -0.7033017396 1.648664333 -2.1851228409 0 -4.7795691073 -1.5881278169 -0.6616612361 0 1.9371920785 -0.5881871027 -0.6375218941 0 1.881318003 0.139940332 2.747126276 0 1.5905605737 0.7836267855 0.9315369379 0 0.1085829579 1.4584579177 0.6611061632 0 2.4006891419 2.0922351939 0.4642620609 0 1.8842028576 -2.2440019428 0.2036496994 0 0.4954416424 -2.7505386484 0.5749345323 0 -0.4483705853 -2.9342218536 -0.6117667908 0 -1.0266225282 0.7190709475 0.3635883964 0 3.8492518972 2.2029202515 0.6880805451 0 -1.5292704595 0.7388502434 -0.9394343357 0 -1.6968965747 0.0117945029 1.3550692557 0 4.3311160274 3.3935707338 -0.1044275862 0 -2.6911114123 0.0447772547 -1.2592134313 0 -2.8528082018 -0.6983226664 1.0498814442 0 -3.3290450225 -0.6753307775 -0.2560372969 0 2.5415951564 -2.1867884443 1.0708987341 0 2.3558018053 -2.8920887673 -0.5399826523 0 0.6464589306 -3.7119103828 1.0803115227 0 0.0498539714 -2.0797395457 1.3130434331 0 -0.6349916462 -1.9864647539 -1.1209008774 0 -0.0275953682 -3.6336549417 -1.3413380722 0 -1.4129654465 -3.3276731047 -0.2815013875 0 4.0147763261 2.3287602847 1.7593122027 0 4.325749073 1.2774293862 0.3560624833 0 -1.3022960248 0.0155721173 2.3625953973 0 5.4060864608 3.5151810267 0.053678795 0 4.1511140577 3.2489369822 -1.1721115066 0 3.8281882461 4.3068373861 0.2220597773 0 -3.0747108576 0.0583546762 -2.2701551523 0 -3.3668790063 -1.2610115944 1.8175682507 Gaussian 16 24-Sep-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:-.7033,1.6487,-2.1851;-4.7796,-1.5881,-.6617;1.9372,-.5882,-.6375;1.8813,.1399,2.7471;1.5906,.7836,.9315;.1086,1.4585,.6611;2.4007,2.0922,.4643;1.8842,-2.244,.2036;.4954,-2.7505,.5749;-.4484,-2.9342,-.6118;-1.0266,.7191,.3636;3.8493,2.2029,.6881;-1.5293,.7389,-.9394;-1.6969,.0118,1.3551;4.3311,3.3936,-.1044;-2.6911,.0448,-1.2592;-2.8528,-.6983,1.0499;-3.329,-.6753,-.256;2.5416,-2.1868,1.0709;2.3558,-2.8921,-.54;.6465,-3.7119,1.0803;.0499,-2.0797,1.313;-.635,-1.9865,-1.1209;-.0276,-3.6337,-1.3413;-1.413,-3.3277,-.2815;4.0148,2.3288,1.7593;4.3257,1.2774,.3561;-1.3023,.0156,2.3626;5.4061,3.5152,.0537;4.1511,3.2489,-1.1721;3.8282,4.3068,.2221;-3.0747,.0584,-2.2702;-3.3669,-1.261,1.8176; oldchk=opt-b3lyp-pople.chk #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 CONF163 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 2160.2846608002 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 -0.0463685011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.423441 0.000000 3.790881 6.790828 0.000000 5.769193 7.679419 3.462533 0.000000 3.965307 6.981551 2.112811 1.948137 0.000000 2.965865 5.909774 3.036281 3.038512 1.650693 0.000000 4.104967 8.146710 2.934863 3.048388 1.608450 2.386246 0.000000 5.249216 6.751651 1.857983 3.486038 3.127712 4.131622 4.374658 0.000000 5.329905 5.541309 2.867832 3.872201 3.717092 4.227616 5.205255 1.524168 0.000000 4.852142 4.535828 3.345960 5.114693 4.512364 4.607172 5.877095 2.565581 1.527344 0.000000 2.732144 4.523153 3.390478 3.804309 2.678877 1.387048 3.693532 4.156716 3.794672 3.825211 0.000000 5.411861 9.521050 3.633659 3.516862 2.678685 3.814126 1.469925 4.885817 5.983110 6.822711 5.106981 0.000000 1.749779 4.007047 3.724049 5.057819 3.638115 2.400443 4.387094 4.675024 4.309131 3.842807 1.396751 5.806962 0.000000 4.024864 4.016195 4.187720 3.841596 3.403304 2.415404 4.681023 4.386189 3.611847 3.755832 1.390159 6.000472 2.412769 0.000000 5.720083 10.398674 4.676479 4.971819 3.923732 4.707493 2.396545 6.153415 7.274889 7.946184 6.006442 1.509275 6.487596 7.064239 0.000000 2.716827 2.717555 4.712572 6.080043 4.866005 3.677555 5.752294 5.320900 4.618659 3.784641 2.420471 7.157226 1.390637 2.797146 7.865089 0.000000 4.538059 2.726452 5.079721 5.098556 4.685478 3.684113 5.977407 5.054157 3.955748 3.679897 2.411422 7.312026 2.788296 1.390517 8.347742 2.431103 0.000000 4.002106 1.761178 5.280755 6.068900 5.267011 4.148674 6.403757 5.463515 4.429865 3.677964 2.762144 7.791254 2.388750 2.394100 8.675080 1.389920 1.390235 0.000000 5.986796 7.547159 2.416512 2.942681 3.122059 4.401738 4.324108 1.089752 2.179573 3.511398 4.655801 4.596309 5.401180 4.783234 5.976971 6.147400 5.596031 6.205617 0.000000 5.716908 7.254560 2.343653 4.497046 4.032598 5.041812 5.084684 1.093349 2.173480 2.805407 5.029683 5.449555 5.332642 5.333678 6.603112 5.883350 5.871107 6.108365 1.768306 0.000000 6.420333 6.081669 3.791384 4.374917 4.596011 5.215146 6.094665 2.110758 1.096562 2.160227 4.790249 6.737726 5.349995 4.408263 8.091240 5.543055 4.618171 5.177961 2.432617 2.493855 0.000000 5.167727 5.240655 3.097011 3.215250 3.273865 3.598237 4.863356 2.150017 1.092394 2.164085 3.145410 5.759095 3.938494 2.725329 7.091936 4.317750 3.225370 3.981374 2.505767 3.067737 1.753306 0.000000 3.788324 4.188925 2.967316 5.080851 4.103534 3.949170 5.325776 2.857814 2.176590 1.091920 3.110789 6.397797 2.874023 3.354267 7.391903 2.893562 3.360107 3.118491 3.864559 3.178438 3.076461 2.530178 0.000000 5.391795 5.217988 3.691967 5.882135 5.224631 5.473385 6.476309 2.823667 2.173836 1.094775 4.780277 7.294799 4.640620 4.831820 8.361233 4.542238 4.723974 4.563894 3.809600 2.621578 2.514927 3.076750 1.769395 0.000000 5.375066 3.808485 4.342245 5.661204 5.234063 5.109860 6.668998 3.504431 2.169927 1.092851 4.116010 7.695355 4.121045 3.729749 8.843130 3.736710 3.280124 3.272144 4.332338 3.802651 2.498680 2.497950 1.763143 1.770912 0.000000 6.187193 9.926915 4.309264 3.212219 2.991567 4.149919 2.082877 5.279165 6.291879 7.296621 5.473102 1.091225 6.367692 6.176969 2.169659 7.700455 7.538583 8.186447 4.799412 5.941062 6.949554 5.945976 6.966860 7.842525 8.100651 0.000000 5.646839 9.599687 3.189505 3.603652 2.838357 4.232058 2.093196 4.287757 5.562705 6.439481 5.381422 1.092620 6.020767 6.234750 2.165672 7.305127 7.477745 7.923624 3.961692 4.697709 6.241412 5.519934 6.119099 6.778755 7.385547 1.780761 0.000000 4.869037 4.879489 4.456401 3.209163 3.317598 2.639614 4.650623 4.463238 3.752194 4.275196 2.137039 5.841827 3.387927 1.082050 7.016581 3.879067 2.153358 3.382646 4.614583 5.501012 4.397275 2.705587 4.072861 5.353582 4.263893 5.829755 6.106828 0.000000 6.769102 11.415036 5.417436 5.574128 4.773915 5.715122 3.350488 6.752358 7.977806 8.735690 7.020970 2.132657 7.536144 8.026189 1.093320 8.906851 9.324987 9.693237 6.461618 7.121080 8.714292 7.847188 8.254839 9.087179 9.666254 2.500505 2.503217 7.910800 0.000000 5.210798 10.169310 4.462147 5.493474 4.130318 4.786289 2.660764 6.099507 7.239463 7.726623 5.963854 2.155362 6.214615 7.145975 1.092368 7.555811 8.341045 8.496579 6.096618 6.429225 8.112300 7.168760 7.093579 8.053591 8.660483 3.075477 2.500531 7.258683 1.774374 0.000000 5.778825 10.470199 5.317519 5.246837 4.233598 4.705475 2.645917 6.833221 7.812700 8.450867 6.038318 2.155014 6.540792 7.089264 1.092514 7.928467 8.388840 8.733646 6.674056 7.387365 8.669505 7.500295 7.831294 8.964524 9.274105 2.512120 3.072920 7.022729 1.773368 1.779648 0.000000 2.856553 2.864385 5.310619 7.052800 5.704525 4.548180 6.449319 6.000948 5.360075 4.313169 3.401149 7.828894 2.149948 3.878504 8.405969 1.081358 3.412396 2.158622 6.909863 6.417872 6.267985 5.212836 3.384420 4.876325 4.263957 8.464761 7.946696 4.960409 9.448480 7.974839 8.480021 0.000000 5.619822 2.872155 5.883309 5.510927 5.435237 4.561990 6.807389 5.580758 4.322077 4.149577 3.392873 8.083756 3.870054 2.150066 9.198822 3.410034 1.081772 2.155062 6.026993 6.400589 4.759972 3.549496 4.077265 5.172904 3.534821 8.208452 8.231416 2.487815 10.143384 9.262723 9.236643 4.305296 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:-.5085,-2.6397,1.0219;-5.169,-.1823,-.2643;1.3298,.637,1.5273;2.1364,1.7322,-1.6569;1.7978,.2106,-.4884;.6527,-.8454,-1.0345;2.9442,-.9117,-.3723;.8083,2.4199,1.4921;-.5823,2.6889,.9291;-1.7163,2.0112,1.6956;-.7096,-.6601,-.8505;4.3444,-.5376,-.1267;-1.3856,-1.4577,.0756;-1.4131,.2635,-1.615;5.0913,-1.8065,.2046;-2.7591,-1.3277,.2507;-2.7846,.4156,-1.4436;-3.436,-.3797,-.5076;1.5788,2.9711,.9534;.8673,2.6951,2.5486;-.7165,3.777,.9547;-.6101,2.3985,-.1236;-1.6203,.9239,1.6671;-1.7204,2.3236,2.7448;-2.6852,2.2691,1.2608;4.7276,-.0598,-1.0299;4.3754,.1765,.6997;-.8778,.8659,-2.3371;6.1437,-1.5656,.3771;4.6885,-2.2705,1.1078;5.0307,-2.5197,-.6208;-3.2784,-1.9435,.972;-3.3306,1.1444,-2.0276; 0.4378208 0.1727663 0.1543233 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= 1.03D-06 NBF= 877 NBsUse= 875 1.00D-06 EigRej= 9.28D-07 NBFU= 875 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= 957 957 957 957 957 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2637.19291444211 -2637.27589196999 -0.082977527881 -2637.27215385905 0.003738110942 -2637.27841517303 -0.006261313989 -2637.27850761958 -0.000092446547 -2637.27851674732 -0.000009127734 -2637.27851819267 -0.000001445358 -2637.27851825477 -0.000000062093 -2637.27851826462 -0.000000009858 -2637.27851826507 -0.000000000447 -2637.27851826538 -0.000000000307 -2637.27851826521 0.000000000170 -2637.27851827 12 2.630546126127e+03 -1.056275125923e+04 3.134678988786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322663463 LenY= 11321692253 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. PT9583.500S 2024-09-24T10:09:17.000 -101.56592 -101.56231 -88.86191 -88.81797 -77.19058 -19.18141 -19.16620 -10.26333 -10.25402 -10.24994 -10.23064 -10.20300 -10.20253 -10.19682 -10.19629 -10.16558 -10.15969 -10.14923 -9.48074 -9.47709 -7.94759 -7.90542 -7.24471 -7.24090 -7.23598 -7.23545 -7.23236 -7.23197 -6.66887 -5.91072 -5.90751 -5.90272 -5.86880 -5.86278 -5.86251 -4.83174 -4.83074 -4.82902 -1.09647 -1.05208 -0.91471 -0.88116 -0.83852 -0.81632 -0.78425 -0.76415 -0.75099 -0.74188 -0.72017 -0.66746 -0.64997 -0.63912 -0.61569 -0.59072 -0.57602 -0.53883 -0.51698 -0.50668 -0.49510 -0.48138 -0.46649 -0.46048 -0.45712 -0.45044 -0.44863 -0.43356 -0.42046 -0.40635 -0.40385 -0.40220 -0.39455 -0.38559 -0.37562 -0.37205 -0.36704 -0.35513 -0.35429 -0.34649 -0.33781 -0.33218 -0.33018 -0.32559 -0.32171 -0.31101 -0.27421 -0.27090 -0.25746 -0.25621 -0.25129 -0.04309 -0.03865 -0.02602 -0.01513 -0.00184 0.00402 0.00773 0.01100 0.01646 0.01890 0.02508 0.03042 0.03438 0.03571 0.03751 0.04235 0.05030 0.05276 0.05624 0.05850 0.06145 0.06507 0.07037 0.07492 0.07864 0.08092 0.08401 0.08947 0.09000 0.09063 0.09356 0.10164 0.10461 0.10769 0.11001 0.11214 0.11638 0.11837 0.12056 0.12344 0.12623 0.12782 0.12916 0.13930 0.13951 0.14355 0.14577 0.14913 0.15133 0.15360 0.15712 0.16239 0.16534 0.17025 0.17157 0.17475 0.18104 0.18249 0.18428 0.18586 0.18818 0.19115 0.19662 0.20091 0.20336 0.20520 0.20779 0.21005 0.21134 0.21629 0.21822 0.21919 0.22503 0.22719 0.22896 0.23060 0.23378 0.23575 0.23766 0.24571 0.24578 0.24971 0.25192 0.25796 0.25882 0.26564 0.26685 0.27021 0.27244 0.27695 0.27931 0.28474 0.28548 0.29216 0.29278 0.29983 0.30317 0.30491 0.30631 0.31269 0.31526 0.31809 0.32055 0.32340 0.32783 0.32976 0.33189 0.33908 0.34200 0.34793 0.35047 0.35225 0.35580 0.35852 0.36295 0.37002 0.37117 0.37627 0.38339 0.38474 0.38794 0.39202 0.39448 0.39600 0.40498 0.41048 0.41322 0.41706 0.42279 0.42552 0.42668 0.43432 0.44161 0.44176 0.44672 0.45116 0.46068 0.46367 0.47195 0.47787 0.47943 0.48548 0.48901 0.49195 0.49447 0.49934 0.50440 0.50707 0.51335 0.51906 0.52470 0.52990 0.53295 0.53611 0.54049 0.54216 0.54736 0.55372 0.55642 0.56175 0.56653 0.57060 0.57218 0.57906 0.57978 0.58148 0.58623 0.59039 0.59636 0.59790 0.60191 0.60600 0.61065 0.61958 0.62313 0.62463 0.62869 0.63134 0.63802 0.64131 0.64587 0.65240 0.65287 0.66150 0.66986 0.67319 0.67431 0.67993 0.68604 0.69147 0.69952 0.70376 0.70437 0.70963 0.71745 0.71996 0.72547 0.72692 0.73231 0.73803 0.74866 0.75007 0.75547 0.76220 0.77473 0.77944 0.78756 0.79590 0.80105 0.80624 0.80723 0.82111 0.82736 0.83036 0.84182 0.84724 0.85465 0.86145 0.86529 0.87636 0.88740 0.89381 0.89725 0.90359 0.91170 0.91327 0.92153 0.93263 0.94133 0.94900 0.95315 0.95599 0.96492 0.97135 0.97418 0.98822 0.99307 0.99576 1.00348 1.01206 1.01712 1.02315 1.03257 1.03453 1.04005 1.04787 1.05268 1.06132 1.07225 1.07496 1.07694 1.08582 1.09278 1.09943 1.10276 1.10431 1.11349 1.11576 1.12093 1.12586 1.12975 1.13197 1.14092 1.14249 1.14673 1.14878 1.15904 1.16574 1.16726 1.17106 1.17751 1.17883 1.17918 1.18474 1.19119 1.19385 1.19516 1.20216 1.21174 1.21705 1.22093 1.22357 1.22936 1.23074 1.23501 1.23903 1.24695 1.25158 1.25819 1.26142 1.26266 1.27026 1.27784 1.28281 1.28979 1.29108 1.29796 1.30251 1.30885 1.31109 1.31833 1.32126 1.32324 1.32702 1.33278 1.34163 1.34384 1.34746 1.35051 1.35918 1.36428 1.37013 1.37784 1.38400 1.38687 1.39512 1.40347 1.40402 1.40688 1.41593 1.41756 1.42354 1.43934 1.44092 1.44336 1.44869 1.45691 1.46751 1.47241 1.48351 1.48932 1.49141 1.50247 1.50678 1.51196 1.51829 1.52580 1.52805 1.53230 1.54042 1.55587 1.55719 1.57054 1.57787 1.58300 1.59351 1.60616 1.62601 1.63865 1.64893 1.65434 1.65961 1.67141 1.68282 1.68530 1.69380 1.70154 1.71016 1.71126 1.72020 1.73321 1.73851 1.74857 1.75324 1.75738 1.76603 1.77769 1.79375 1.82041 1.82430 1.82624 1.82850 1.84032 1.84851 1.85874 1.87402 1.88934 1.89807 1.90552 1.90818 1.91510 1.93105 1.93721 1.95226 1.96353 1.96622 1.97602 1.98506 1.99792 2.00170 2.00582 2.02505 2.03270 2.04554 2.04713 2.05339 2.06205 2.07324 2.08372 2.09103 2.09916 2.10617 2.10713 2.11460 2.12468 2.13111 2.13548 2.14403 2.14792 2.15871 2.17771 2.18260 2.19291 2.19614 2.19878 2.20091 2.21190 2.21906 2.22917 2.23767 2.24356 2.25547 2.26374 2.27168 2.28532 2.30223 2.30933 2.31576 2.32747 2.33712 2.34355 2.34727 2.35384 2.37727 2.38621 2.40494 2.41210 2.41834 2.43297 2.44908 2.46085 2.47513 2.48318 2.49331 2.51055 2.53510 2.53681 2.54944 2.56575 2.59994 2.64131 2.65228 2.65470 2.66243 2.68452 2.68950 2.72357 2.76275 2.76584 2.78699 2.79737 2.80486 2.80861 2.81355 2.82135 2.84219 2.85947 2.87379 2.87935 2.88165 2.89225 2.90085 2.92077 2.92287 2.93891 2.94321 2.94921 2.95607 2.95960 2.96921 2.99423 2.99687 3.00971 3.01494 3.03145 3.04541 3.05388 3.07399 3.08792 3.09328 3.09916 3.12373 3.13476 3.13948 3.15929 3.16954 3.17987 3.19053 3.19366 3.19728 3.19995 3.21918 3.22227 3.23321 3.24081 3.25432 3.26121 3.27007 3.28568 3.28773 3.29999 3.31580 3.31812 3.32494 3.33269 3.34237 3.34651 3.35865 3.37153 3.37417 3.39000 3.39280 3.41267 3.42494 3.43774 3.44269 3.45835 3.46928 3.49330 3.50958 3.52006 3.54671 3.56929 3.57720 3.59056 3.59632 3.62153 3.62864 3.64195 3.65568 3.65921 3.66443 3.67876 3.68617 3.69193 3.72012 3.72378 3.76041 3.77665 3.78900 3.82086 3.82993 3.83548 3.84501 3.86636 3.87324 3.87997 3.93431 3.93941 3.94778 3.95496 4.00716 4.04923 4.07387 4.09079 4.09813 4.11796 4.12864 4.15412 4.17984 4.19224 4.21376 4.22042 4.24816 4.24961 4.26773 4.27795 4.29078 4.29954 4.30428 4.30623 4.31740 4.31931 4.33544 4.34481 4.35475 4.36238 4.37873 4.38117 4.38672 4.39332 4.40153 4.43407 4.44493 4.45526 4.47565 4.48388 4.49681 4.51040 4.51594 4.53258 4.54659 4.55039 4.56360 4.56917 4.58233 4.59044 4.60046 4.61480 4.62181 4.63861 4.65560 4.66138 4.68446 4.69470 4.71406 4.71792 4.73548 4.74509 4.75702 4.79207 4.81051 4.81829 4.82871 4.87897 4.88600 4.91362 4.92689 4.92839 5.00816 5.01851 5.04801 5.09791 5.12578 5.15344 5.15675 5.19317 5.20374 5.21874 5.22264 5.23628 5.24036 5.26147 5.27329 5.27999 5.29464 5.31036 5.33113 5.36524 5.38353 5.43679 5.46805 5.47577 5.50905 5.52025 5.53726 5.54478 5.57614 5.58000 5.58604 5.62161 5.62846 5.74449 5.75411 5.76236 5.77664 5.79153 5.79977 5.82055 5.83188 5.84023 5.84866 5.86236 5.88027 5.88720 5.93596 5.96280 6.14047 6.23333 6.34025 6.39581 6.59149 6.70401 7.11031 7.12871 7.13792 7.15612 7.17621 7.19621 7.20243 7.20739 7.21710 7.26705 7.28226 7.29165 7.29333 7.30458 7.34969 7.37442 7.38208 7.41317 7.42369 7.42497 7.42847 7.43787 7.47359 7.54850 7.59980 7.60424 7.63605 7.65578 7.67530 7.75139 7.75532 7.83649 7.85710 7.87855 7.88661 7.92253 7.92948 7.93655 7.95169 7.96797 8.00803 8.02204 8.04984 8.13705 8.17511 8.21863 8.24301 8.25538 8.26455 8.28373 8.31863 8.39099 8.39558 8.40158 8.42146 8.43322 8.56513 9.35451 10.03474 10.10173 14.20820 14.32981 14.34555 14.40325 14.41687 14.43547 14.44371 14.47243 14.58819 14.67393 14.76934 14.89527 15.03901 17.48749 17.53049 17.57342 17.76995 17.81778 17.93378 23.90510 24.17346 24.22880 24.38548 24.51516 24.53483 24.92766 24.94069 25.34826 25.39386 25.78359 26.09067 26.23779 27.03799 27.23611 28.16890 28.46988 50.17492 50.23742 164.08696 189.36852 189.40304 216.04598 216.12281 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 -0.587071 -0.410155 -0.631461 -0.772773 1.290749 -0.810936 -0.477482 -0.536975 0.162138 -0.592320 0.024961 0.095170 1.649902 0.086718 -0.524111 -1.482249 -0.955228 1.834218 0.197163 0.185299 0.137388 0.182423 0.230933 0.159254 0.144847 0.189920 0.192324 0.188102 0.164230 0.159043 0.159772 0.173063 0.173145 -0.00000 0.7176 2.3252 2.2682 3.3266 -134.5848 -142.5088 -144.0321 -5.4385 7.1151 3.5617 5.7904 -2.1336 -3.6569 -5.4385 7.1151 3.5617 144.2366 6.6126 12.3601 -8.1000 -26.7851 14.0024 -13.2596 5.2035 21.0177 17.9182 -6163.6089 -2078.6695 -1222.3111 -138.9494 4.9594 -26.0282 29.2463 32.8830 12.3841 -1425.4822 -1300.0481 -527.6507 -22.3965 21.3122 -26.4143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Prothiofos CONF163 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2637.2785183 RMSD=4.464e-09 Dipole=0.7762881,-1.0253309,-0.2428561 Quadrupole=5.0178756,1.7188149,-6.7366905,2.4858276,-4.6574737,-0.9668997 PG=C01 [X(C11H15Cl2O2P1S2)] 0 -0.7033017396 1.648664333 -2.1851228409 0 -4.7795691073 -1.5881278169 -0.6616612361 0 1.9371920785 -0.5881871027 -0.6375218941 0 1.881318003 0.139940332 2.747126276 0 1.5905605737 0.7836267855 0.9315369379 0 0.1085829579 1.4584579177 0.6611061632 0 2.4006891419 2.0922351939 0.4642620609 0 1.8842028576 -2.2440019428 0.2036496994 0 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-2.2701551523 0 -3.3668790063 -1.2610115944 1.8175682507