Gaussian 16 GINC-GARGANTA ALCAMI Optimization Profenofos CONF564 gas EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 94 94 536 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C11H15BrClO3PS)] C1[X(C11H15BrClO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 358.5116609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2477,-1.236,-.3824;.2293,.6973,2.8447;-2.8654,-.5419,1.1469;-2.358,.9718,-.1777;-.977,1.6449,.353;-3.2905,2.1868,.2412;-2.3359,.5256,-1.5823;-2.6167,-2.0213,.1011;-1.1649,-2.4494,-.0133;-1.0295,-3.7467,-.7979;.2026,.9882,.1661;-4.6818,2.1815,-.112;.8844,.4904,1.2715;.7448,.828,-1.1006;-4.912,2.7125,-1.5092;2.095,-.1669,1.1132;1.9499,.1688,-1.2702;2.6149,-.3298,-.1606;-3.0588,-1.8355,-.8765;-3.2123,-2.7927,.5935;-.5919,-1.6647,-.5101;-.7377,-2.5631,.985;-1.4266,-3.6423,-1.8085;.0165,-4.0389,-.8849;-1.5619,-4.5673,-.3144;-5.0955,1.1747,.0008;-5.1653,2.8147,.6309;.2167,1.2188,-1.9587;-5.9835,2.7569,-1.7068;-4.5099,3.7191,-1.6199;-4.4552,2.0724,-2.2621;2.6116,-.5478,1.9828;2.3587,.0468,-2.2634; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476517/Gau-3866370.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476517/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Profenofos CONF564 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 35 32 31 16 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 78.9183361 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 4 4 5 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 13 4 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 1.8805 1.7167 2.0744 1.8288 1.6254 1.5879 1.4739 1.363 1.4355 1.5179 1.0889 1.0919 1.5221 1.0913 1.0919 1.0908 1.0895 1.0912 1.3909 1.3871 1.5122 1.0943 1.0894 1.3867 1.384 1.0807 1.0905 1.0896 1.0887 1.3855 1.0808 1.3863 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 4 3 3 3 5 5 6 4 4 3 3 3 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 5 5 13 6 6 6 15 15 26 2 2 11 11 11 17 12 12 12 29 29 30 13 13 18 14 14 18 1 1 16 3 4 4 4 4 4 4 5 6 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 5 6 7 6 7 7 11 12 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 16 16 17 28 28 29 30 31 30 31 31 18 32 32 18 33 33 16 17 17 101.0629 107.5465 104.2537 113.034 95.5046 115.0773 119.4625 119.4029 120.0945 113.6607 108.6726 103.8542 111.6369 110.8853 107.6978 111.3673 109.4964 109.5513 109.3604 110.3488 106.5968 111.3195 110.8029 111.6619 107.5334 107.7473 107.5862 119.1863 121.2805 119.5238 111.938 110.1491 105.0819 111.1454 111.0065 107.2548 119.8797 119.6617 120.4578 120.4827 119.4896 120.0272 109.346 111.2267 111.6366 107.8467 108.1155 108.5459 119.2301 119.5041 121.2645 119.3992 119.712 120.8886 119.4012 119.6975 120.901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 6 7 3 5 7 4 4 4 4 4 3 3 3 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 5 5 14 14 5 5 13 13 6 6 6 26 26 26 27 27 27 2 2 11 11 11 11 28 28 13 13 32 32 14 14 33 33 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 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 4 4 4 8 8 8 5 5 5 6 6 6 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 5 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 2 16 2 16 17 28 17 28 29 30 31 29 30 31 29 30 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 16 -111.8587 147.5311 16.273 80.1807 -44.7792 -159.226 76.043 -177.105 -50.9016 -75.7748 174.5323 51.6108 -112.2828 68.8383 -84.7759 39.4205 154.6413 175.3319 -63.5939 52.9754 -61.3119 59.7623 176.3316 58.7806 179.8548 -63.576 59.6888 179.3072 -60.781 -61.4649 58.1535 178.0654 -178.4156 -58.7973 61.1146 0.4942 -179.1709 179.3931 -0.2719 179.4075 -0.8565 0.5323 -179.7317 -175.9702 -56.9694 64.4398 60.3917 179.3926 -59.1982 -58.8961 60.1047 -178.4861 179.9504 0.3531 -0.3838 -179.9811 -0.1316 179.7034 -179.8662 -0.0312 -179.3786 0.7942 0.2114 -179.6158 179.6341 -0.5392 -0.1989 179.6278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 556 A 536 A 871 556 2281.1829565980 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= 536 RedAO= T EigKep= 1.98D-06 NBF= 536 NBsUse= 535 1.00D-06 EigRej= 9.02D-07 NBFU= 535 Berny optimization. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00417 0.00480 0.00568 0.00646 0.00724 0.01289 0.01695 0.02219 0.02251 0.02271 0.02273 0.02278 0.02282 0.02288 0.02324 0.02414 0.03453 0.03753 0.04922 0.05033 0.05179 0.05304 0.05548 0.05558 0.05617 0.05758 0.05899 0.08226 0.11379 0.11781 0.12108 0.12808 0.13799 0.13915 0.14505 0.15336 0.15711 0.15973 0.15995 0.16000 0.16002 0.16004 0.16009 0.16073 0.16310 0.19135 0.19791 0.21221 0.21791 0.21982 0.22407 0.22512 0.22575 0.23850 0.24595 0.24989 0.25005 0.25221 0.25746 0.26608 0.30121 0.30314 0.30812 0.31766 0.33041 0.34164 0.34249 0.34575 0.34624 0.34691 0.34739 0.34798 0.34868 0.34872 0.34937 0.34981 0.35490 0.35678 0.35894 0.35963 0.36225 0.39599 0.43650 0.44002 0.47910 0.48095 0.48461 0.49054 0.50062 0.53621 0.55252 0.85098 -2.36710138e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 3.62157 3.29526 3.98194 3.50731 3.09030 3.01474 2.80247 2.60912 2.75940 2.88425 2.06057 2.06547 2.89543 2.06356 2.06781 2.06756 2.06529 2.06838 2.64098 2.63237 2.86671 2.06761 2.05967 2.63265 2.62791 2.04503 2.06745 2.06368 2.06201 2.62766 2.04275 2.63080 2.04396 1.75344 1.88661 1.83413 1.97290 1.67519 1.99908 2.06605 2.09438 2.09597 1.98951 1.87573 1.80866 1.94835 1.93993 1.89423 1.94374 1.90798 1.91217 1.91114 1.92472 1.86224 1.93822 1.93278 1.94508 1.88158 1.88232 1.88136 2.08298 2.10769 2.09229 1.93641 1.90591 1.81868 1.95300 1.95437 1.89000 2.10071 2.08434 2.09814 2.10111 2.06894 2.11266 1.91068 1.92707 1.93183 1.89374 1.89899 1.90088 2.07755 2.09059 2.11503 2.07786 2.10036 2.10495 2.07723 2.08669 2.11927 -1.88719 2.62218 0.34441 1.50124 -0.66768 -2.67100 1.20988 3.09543 -1.00664 -1.39154 2.96148 0.83067 -1.99080 1.17391 -1.52516 0.63545 2.65176 3.09436 -1.07467 0.96029 -1.05942 1.05473 3.08969 1.05825 -3.11079 -1.07582 1.04479 3.13473 -1.05428 -1.06751 1.02243 3.11661 -3.11158 -1.02164 1.07254 0.01049 -3.13241 3.12917 -0.01373 3.13588 -0.03849 0.01753 3.12634 -3.07806 -0.99429 1.11192 1.07169 -3.12773 -1.02152 -1.05411 1.02966 3.13587 3.13878 0.00293 -0.00152 -3.13737 -0.00596 3.13012 -3.11394 0.02214 -3.12675 0.01332 0.00902 -3.13409 3.13044 -0.00962 -0.00563 3.13750 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 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0.00006 -0.00000 -0.00003 0.00002 -0.00000 0.00004 0.00003 0.00001 0.00001 0.00005 0.00005 0.00006 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 3.62155 3.29524 3.98193 3.50730 3.09030 3.01473 2.80247 2.60912 2.75944 2.88425 2.06058 2.06547 2.89543 2.06355 2.06782 2.06757 2.06529 2.06839 2.64099 2.63237 2.86670 2.06761 2.05966 2.63264 2.62791 2.04503 2.06745 2.06369 2.06201 2.62767 2.04276 2.63080 2.04396 1.75345 1.88660 1.83413 1.97293 1.67517 1.99908 2.06605 2.09439 2.09594 1.98950 1.87573 1.80868 1.94836 1.93992 1.89421 1.94375 1.90799 1.91216 1.91114 1.92472 1.86223 1.93822 1.93277 1.94509 1.88158 1.88231 1.88136 2.08294 2.10772 2.09229 1.93642 1.90591 1.81863 1.95303 1.95438 1.89001 2.10070 2.08436 2.09812 2.10111 2.06896 2.11264 1.91069 1.92709 1.93183 1.89373 1.89898 1.90089 2.07756 2.09058 2.11503 2.07786 2.10035 2.10496 2.07724 2.08669 2.11925 -1.88702 2.62237 0.34459 1.50125 -0.66768 -2.67099 1.20995 3.09548 -1.00660 -1.39156 2.96148 0.83067 -1.99087 1.17381 -1.52537 0.63529 2.65157 3.09452 -1.07451 0.96044 -1.05926 1.05490 3.08986 1.05840 -3.11063 -1.07567 1.04486 3.13479 -1.05421 -1.06746 1.02247 3.11665 -3.11152 -1.02159 1.07260 0.01048 -3.13244 3.12919 -0.01374 3.13591 -0.03846 0.01754 3.12636 -3.07801 -0.99424 1.11198 1.07171 -3.12771 -1.02148 -1.05412 1.02965 3.13587 3.13875 0.00291 -0.00153 -3.13736 -0.00596 3.13012 -3.11395 0.02214 -3.12673 0.01334 0.00903 -3.13409 3.13043 -0.00963 -0.00564 3.13749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001176 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.807700e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 4 5 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 13 4 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 1.9165 1.7438 2.1072 1.856 1.6353 1.5953 1.483 1.3807 1.4602 1.5263 1.0904 1.093 1.5322 1.092 1.0942 1.0941 1.0929 1.0945 1.3975 1.393 1.517 1.0941 1.0899 1.3931 1.3906 1.0822 1.094 1.0921 1.0912 1.3905 1.081 1.3922 1.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 5 5 6 4 4 3 3 3 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 5 5 13 6 6 6 15 15 26 2 2 11 11 11 17 12 12 12 29 29 30 13 13 18 14 14 18 1 1 16 3 4 4 4 4 4 4 5 6 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 5 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 17 100.4648 108.0947 105.0881 113.0391 95.9812 114.5389 118.3758 119.9991 120.0904 113.9902 107.4713 103.6288 111.6324 111.1499 108.5313 111.3681 109.3194 109.5593 109.5005 110.2781 106.6985 111.0519 110.7401 111.4448 107.8066 107.8488 107.7939 119.3461 120.7615 119.8792 110.9483 109.2005 104.2028 111.8989 111.977 108.2893 120.3616 119.4241 120.2143 120.3845 118.5418 121.0465 109.4739 110.4132 110.6858 108.5034 108.804 108.9126 119.0346 119.7821 121.1824 119.0525 120.3419 120.6048 119.0165 119.5583 121.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 6 7 3 5 7 4 4 4 4 4 3 3 3 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 5 5 14 14 5 5 13 13 6 6 6 26 26 26 27 27 27 2 2 11 11 11 11 28 28 13 13 32 32 14 14 33 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 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 4 4 4 8 8 8 5 5 5 6 6 6 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 5 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 2 16 2 16 17 28 17 28 29 30 31 29 30 31 29 30 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 -108.1278 150.2401 19.7333 86.0145 -38.2555 -153.0371 69.3211 177.355 -57.6761 -79.7292 169.6803 47.5937 -114.0643 67.2604 -87.3852 36.4088 151.9345 177.2939 -61.5743 55.0207 -60.7005 60.4314 177.0263 60.6333 -178.2349 -61.6399 59.8623 179.6067 -60.4056 -61.1637 58.5807 178.5684 -178.2803 -58.5359 61.4518 0.6008 -179.4741 179.288 -0.7869 179.6726 -2.2053 1.0042 179.1263 -176.3597 -56.9684 63.7086 61.4031 -179.2056 -58.5286 -60.3961 58.9952 179.6723 179.839 0.1678 -0.0868 -179.758 -0.3413 179.3429 -178.4158 1.2685 -179.1496 0.7632 0.5168 -179.5704 179.3611 -0.5512 -0.3223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0415380621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2477,-1.236,-.3824;.2293,.6973,2.8447;-2.8654,-.5419,1.1469;-2.358,.9718,-.1777;-.977,1.6449,.3531;-3.2905,2.1868,.2413;-2.3359,.5256,-1.5823;-2.6167,-2.0213,.1011;-1.1649,-2.4494,-.0133;-1.0295,-3.7467,-.7979;.2026,.9882,.1661;-4.6818,2.1815,-.1121;.8844,.4904,1.2715;.7448,.828,-1.1006;-4.912,2.7124,-1.5092;2.095,-.1669,1.1132;1.9499,.1687,-1.2702;2.6149,-.3298,-.1607;-3.0588,-1.8355,-.8765;-3.2123,-2.7927,.5935;-.5919,-1.6647,-.5101;-.7377,-2.5631,.985;-1.4267,-3.6423,-1.8085;.0165,-4.0389,-.8849;-1.5619,-4.5673,-.3144;-5.0955,1.1747,.0008;-5.1653,2.8147,.6309;.2167,1.2188,-1.9587;-5.9835,2.7569,-1.7068;-4.5099,3.7191,-1.6199;-4.4552,2.0724,-2.2621;2.6116,-.5478,1.9828;2.3587,.0468,-2.2634; 0.000000 5.504515 0.000000 7.308698 3.740990 0.000000 6.967915 3.988031 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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 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.661,-.0392,-.5029;-.21,-1.9939,2.195;2.2477,.9278,1.4563;2.3736,-.1509,-.3494;1.261,-1.3486,-.3042;3.6453,-1.0989,-.179;2.2967,.7162,-1.55;1.474,2.5037,.8543;-.0505,2.4627,.7928;-.628,3.8121,.3532;-.0843,-1.0436,-.362;4.9895,-.5628,-.3741;-.8941,-1.3045,.7467;-.644,-.5066,-1.5191;5.3979,-.6406,-1.833;-2.2559,-1.0141,.7042;-2.0014,-.2086,-1.571;-2.7922,-.4614,-.4536;1.9096,2.7313,-.1191;1.8198,3.2513,1.5729;-.363,1.6865,.0912;-.4491,2.1805,1.772;-.2609,4.0923,-.6387;-1.719,3.7692,.306;-.3545,4.6106,1.0501;5.0266,.4625,.006;5.6204,-1.1857,.2599;.0054,-.2997,-2.3597;6.4299,-.294,-1.9418;5.3388,-1.6707,-2.1907;4.7499,-.0147,-2.4486;-2.875,-1.2151,1.5672;-2.4332,.2182,-2.4662; 0.4356345 0.1294200 0.1224002 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= 548 548 548 548 548 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= 536 RedAO= T EigKep= 2.07D-06 NBF= 536 NBsUse= 535 1.00D-06 EigRej= 9.62D-07 NBFU= 535 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= 548 548 548 548 548 MxSgAt= 33 MxSgA2= 33. 1 6.16789659e-01 6.39545215e-01 -4.27614341e-02 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 17 16 15 8 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 0.012093563 -0.006796351 -0.001428167 -0.004067611 0.001528649 0.013780128 -0.005420892 -0.002155815 0.010603564 0.000294971 0.001475076 0.003661312 -0.006185201 0.008537049 -0.000079531 0.004652699 0.004869012 0.001746167 -0.000187120 -0.001207732 -0.009711875 -0.001546266 -0.004251551 -0.002859246 0.002957722 0.000677175 -0.000212588 0.001289257 -0.002889830 -0.001679401 0.007068848 -0.003913576 -0.002493309 -0.012146603 0.001044193 -0.000669367 0.002802987 -0.000343212 -0.003808002 -0.000636095 0.002834307 -0.004761685 -0.001044522 0.001379886 -0.003860510 0.002705967 -0.002340579 0.003811218 0.000755451 -0.000196492 -0.005509577 -0.005443746 0.002995022 0.001193930 0.000141917 0.001201159 -0.001188526 -0.000522877 -0.000692420 0.001222002 0.000213151 0.001382846 -0.000412805 0.000574621 -0.000275231 0.001588880 -0.000987089 0.000490291 -0.002035872 0.002303037 -0.000737724 -0.000201781 -0.001302411 -0.001595679 0.001191280 0.001281331 -0.001173744 0.000329254 0.000624384 0.000845784 0.001250890 -0.002178531 -0.000002000 0.000346951 -0.002634576 -0.000057144 -0.000021279 0.001439732 0.001535246 0.000856827 0.001655736 -0.001526274 -0.000391276 0.000462907 -0.000189900 0.000047279 0.000985262 -0.000450443 -0.000304885 0.013780128 0.003649378 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4428.13918876117 -4428.13919183489 -0.000003073723 -4428.13919183016 0.000000004726 -4428.13919186835 -0.000000038188 -4428.13919187116 -0.000000002809 -4428.13919187145 -0.000000000291 -4428.13919187135 0.000000000096 -4428.13919187132 0.000000000036 -4428.13919187149 -0.000000000171 -4428.13919187 9 4.420189301546e+03 -1.505699892940e+04 3.945721919789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323992058 LenY= 11323682366 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) PT26979.700S Sun Sep 8 19:03:51 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br Cl S P O 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 -0.082553 0.348171 0.149115 0.056905 -0.052745 -0.047812 -0.197389 -0.774796 0.037382 -0.610873 -1.417258 -0.183040 0.846236 -0.061123 -0.435777 -0.045826 -0.479948 0.437610 0.246846 0.190870 0.196198 0.164174 0.145689 0.147747 0.134894 0.170228 0.170590 0.163106 0.141493 0.154007 0.173014 0.163179 0.151687 -0.00000 -482.84242 -101.56598 -88.86449 -77.19931 -62.49522 -56.31562 -56.31168 -56.31156 -19.18304 -19.16948 -19.10308 -10.27054 -10.26089 -10.25322 -10.24900 -10.21408 -10.21279 -10.20820 -10.20595 -10.17922 -10.17374 -10.16848 -9.48062 -8.70488 -7.95132 -7.24550 -7.23538 -7.23483 -6.68134 -6.53643 -6.52329 -6.52304 -5.91490 -5.91129 -5.90545 -4.84386 -4.84301 -4.84144 -2.64733 -2.64357 -2.64340 -2.63295 -2.63295 -1.11330 -1.06681 -0.99118 -0.91606 -0.87024 -0.82343 -0.81990 -0.78529 -0.76973 -0.75728 -0.74608 -0.68376 -0.66144 -0.64959 -0.62635 -0.60535 -0.58810 -0.54874 -0.52380 -0.51459 -0.50053 -0.49189 -0.48157 -0.47258 -0.46060 -0.45935 -0.45488 -0.43774 -0.42931 -0.41958 -0.41326 -0.40771 -0.40419 -0.39550 -0.39188 -0.38830 -0.36747 -0.36453 -0.36314 -0.35766 -0.35109 -0.34100 -0.32961 -0.32647 -0.31959 -0.31718 -0.30504 -0.30428 -0.27639 -0.26561 -0.25567 -0.04750 -0.04293 -0.03276 -0.01853 -0.00365 0.00165 0.00568 0.01157 0.01659 0.02132 0.02537 0.03272 0.03495 0.03734 0.03895 0.04191 0.04736 0.04939 0.05566 0.05667 0.06317 0.06749 0.07206 0.07412 0.07629 0.07837 0.08346 0.08613 0.08794 0.09135 0.09608 0.10090 0.10226 0.10515 0.10718 0.11240 0.11643 0.11979 0.12422 0.12752 0.13072 0.13556 0.13790 0.14067 0.14514 0.14652 0.15065 0.15469 0.16174 0.16299 0.16639 0.16937 0.17119 0.17346 0.17635 0.17889 0.17974 0.18387 0.18693 0.19025 0.19094 0.20221 0.20678 0.21060 0.21408 0.21785 0.21851 0.21904 0.22614 0.22738 0.23055 0.23328 0.23629 0.23796 0.24176 0.24437 0.25075 0.25380 0.25499 0.26143 0.26640 0.27177 0.27618 0.28146 0.28366 0.28895 0.29384 0.29630 0.30204 0.30366 0.30957 0.31714 0.31865 0.32812 0.33616 0.33740 0.33938 0.34824 0.35774 0.36137 0.36880 0.37238 0.37446 0.38673 0.39351 0.39763 0.40293 0.40709 0.41479 0.42188 0.42565 0.44020 0.44302 0.44693 0.44931 0.45697 0.46405 0.48140 0.48554 0.48598 0.49516 0.49920 0.50794 0.51328 0.51756 0.53006 0.53163 0.53900 0.54462 0.55929 0.56330 0.56774 0.57872 0.58079 0.58687 0.59141 0.60372 0.60814 0.61789 0.62311 0.62665 0.63266 0.63613 0.64517 0.65100 0.65415 0.66018 0.66192 0.66765 0.66957 0.67914 0.68463 0.68942 0.69232 0.70479 0.71373 0.71731 0.72610 0.73695 0.74338 0.74579 0.75082 0.75638 0.76569 0.77076 0.77657 0.78396 0.79190 0.79712 0.82206 0.83040 0.84180 0.84568 0.84997 0.85811 0.86162 0.86920 0.87696 0.88237 0.89205 0.90730 0.91791 0.92257 0.92685 0.93555 0.95518 0.96567 0.96710 0.97871 0.98926 0.99242 1.00051 1.00514 1.01391 1.03575 1.04126 1.05580 1.06731 1.07111 1.07849 1.08458 1.09737 1.10774 1.12049 1.13594 1.14527 1.15166 1.18780 1.19010 1.20575 1.21266 1.22215 1.22912 1.23983 1.25172 1.26150 1.27327 1.29069 1.30071 1.30680 1.33270 1.35347 1.35975 1.38000 1.41714 1.42949 1.45415 1.45935 1.47168 1.48952 1.50226 1.51724 1.52448 1.54074 1.54227 1.55432 1.55756 1.56279 1.56818 1.58001 1.58624 1.58972 1.59540 1.60260 1.60851 1.62645 1.63542 1.63799 1.65148 1.65568 1.66957 1.68350 1.68393 1.69259 1.70342 1.72262 1.73440 1.74703 1.75878 1.76415 1.78824 1.79540 1.80234 1.81546 1.82446 1.84105 1.85461 1.87167 1.88009 1.89846 1.90946 1.91390 1.92035 1.93188 1.93972 1.94845 1.96677 1.97263 1.99349 2.01259 2.01497 2.02534 2.03308 2.05654 2.06289 2.06473 2.09446 2.10007 2.11746 2.14193 2.15743 2.16552 2.17417 2.19349 2.20580 2.20825 2.26912 2.27279 2.29766 2.30272 2.30987 2.31907 2.32150 2.33692 2.37217 2.38367 2.42476 2.45859 2.46940 2.47786 2.48326 2.50665 2.52357 2.52774 2.54543 2.56125 2.56729 2.57194 2.58430 2.59281 2.60731 2.61493 2.62313 2.62829 2.63889 2.66447 2.66686 2.67611 2.69117 2.71274 2.71796 2.73987 2.75610 2.75847 2.76820 2.79281 2.79456 2.81055 2.82884 2.82892 2.83473 2.85145 2.85527 2.86011 2.87722 2.89142 2.89626 2.90272 2.90659 2.92506 2.95069 2.97915 3.01976 3.05735 3.05872 3.07251 3.08912 3.11145 3.12670 3.17133 3.18542 3.20088 3.23135 3.27188 3.31642 3.33790 3.36048 3.39555 3.44105 3.54236 3.58716 3.61483 3.73835 3.74856 3.79820 3.80377 3.80630 3.81457 3.81569 3.82497 3.84577 3.97253 4.05537 4.12195 4.12807 4.13630 4.15166 4.18962 4.21292 4.22108 4.24239 4.36928 4.56364 4.81256 5.05208 5.06988 5.08825 5.09690 5.15168 5.17763 5.27060 5.44911 5.64850 6.75065 7.28999 7.57467 7.67986 7.73684 7.95772 9.80829 13.97137 14.02526 14.07451 17.36923 17.47171 17.48580 23.49628 23.83054 23.83608 23.87086 23.89824 23.91901 23.96154 23.97708 24.00606 24.05356 24.14385 25.94733 26.23132 26.78581 48.00628 49.89657 49.93271 49.94741 163.40424 189.14859 215.80626 289.77174 289.87915 289.95888 1020.81629 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 Br Cl S P O 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 -0.086382 0.385096 0.125171 0.097578 -0.060929 -0.082835 -0.218643 -0.742785 0.077399 -0.641664 -1.483710 -0.187432 0.853147 -0.099168 -0.425467 -0.052997 -0.450920 0.460394 0.249280 0.191009 0.186205 0.159579 0.147694 0.149633 0.136509 0.176367 0.172862 0.173222 0.142105 0.155414 0.173159 0.167043 0.154068 -0.00000 5.46090807e-01 6.80886077e-01 5.18115559e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3880 1.7306 0.1317 2.2224 -129.4651 -142.3302 -142.5472 -0.2458 -0.0256 3.7243 8.6491 -4.2161 -4.4330 -0.2458 -0.0256 3.7243 12.0670 11.2137 -15.6272 -33.0503 -11.4070 -8.2008 -49.3793 -5.7835 5.9347 11.2766 -6419.8834 -2022.5192 -1299.3141 -105.4842 -40.9142 13.4527 9.2443 76.7774 -16.0093 -1540.2372 -1409.8612 -546.0312 -5.6648 28.0091 -22.7552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4428.1391919 4.329E-9 3.773E-6 5.4900021,-0.4636026,-5.0263995,-2.5503745,-0.6140974,-2.0069772 C01 [X(C11H15Br1Cl1O3P1S1)] -0.7301858 -0.4438724 -0.1852333 -0.000001441 0.000000574 -0.000000170 0.000000612 -0.000000993 -0.000005023 0.000001234 0.000001961 -0.000005071 -0.000008228 -0.000013459 0.000000979 0.000003940 0.000000314 0.000008755 0.000009041 0.000007365 0.000002881 -0.000000007 0.000002512 -0.000000864 0.000000059 0.000006579 0.000006210 0.000001854 -0.000002808 -0.000004741 0.000000183 0.000002587 0.000001311 -0.000000786 0.000002028 -0.000014083 -0.000008523 -0.000004299 -0.000005727 0.000000375 0.000001225 0.000015611 -0.000002303 -0.000000213 0.000002975 0.000001023 0.000001550 0.000002527 -0.000003351 0.000002207 -0.000005737 0.000001030 -0.000000989 0.000000212 0.000004590 -0.000002845 -0.000001302 -0.000001770 -0.000001563 -0.000001768 0.000000245 -0.000000765 0.000000221 0.000000108 0.000000980 0.000001149 0.000000563 -0.000000264 0.000001681 -0.000000420 0.000000152 -0.000000978 0.000000617 -0.000000184 0.000000332 -0.000000747 -0.000001083 -0.000000393 -0.000000301 -0.000000871 0.000000825 0.000003611 -0.000001154 0.000001908 0.000001296 -0.000000327 -0.000000755 -0.000002133 0.000000928 -0.000001064 -0.000000215 0.000000989 -0.000000477 -0.000000495 -0.000000596 0.000000947 0.000000724 0.000000007 0.000000922 -0.000000386 0.000000453 -0.000001294 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2025,-1.378,-.3014;.2734,.9785,2.8482;-2.8531,-.5874,1.1468;-2.4266,.9811,-.194;-1.0149,1.6693,.2618;-3.3584,2.1897,.2708;-2.4757,.5594,-1.615;-2.5322,-2.057,.0596;-1.0723,-2.5013,.0316;-.8868,-3.7554,-.8287;.1696,.9742,.1194;-4.7687,2.214,-.107;.8818,.5937,1.26;.6723,.6747,-1.1447;-4.9565,2.8746,-1.4597;2.0845,-.0986,1.137;1.8695,-.0198,-1.2791;2.5604,-.4042,-.1333;-2.8969,-1.8118,-.9383;-3.1731,-2.8349,.4823;-.456,-1.6921,-.3658;-.7264,-2.6874,1.0529;-1.2007,-3.5739,-1.861;.1626,-4.0603,-.8473;-1.4725,-4.5957,-.4428;-5.1626,1.1934,-.0931;-5.25,2.7774,.6924;.096,.9668,-2.0129;-6.0243,2.9383,-1.6893;-4.543,3.8853,-1.4507;-4.4622,2.2971,-2.2425;2.6277,-.393,2.024;2.2539,-.2613,-2.2609; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Profenofos CONF564 gas EM64L-G16RevC.01 93 C1[X(C11H15BrClO3PS)] 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 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2025,-1.378,-.3014;.2734,.9785,2.8482;-2.8531,-.5874,1.1468;-2.4266,.9811,-.194;-1.0149,1.6693,.2618;-3.3584,2.1897,.2708;-2.4757,.5594,-1.615;-2.5322,-2.057,.0596;-1.0723,-2.5013,.0316;-.8868,-3.7554,-.8287;.1696,.9742,.1194;-4.7687,2.214,-.107;.8818,.5937,1.26;.6723,.6747,-1.1447;-4.9565,2.8746,-1.4597;2.0845,-.0986,1.137;1.8695,-.0198,-1.2791;2.5604,-.4042,-.1333;-2.8969,-1.8118,-.9383;-3.1731,-2.8349,.4823;-.456,-1.6921,-.3658;-.7264,-2.6874,1.0529;-1.2007,-3.5739,-1.861;.1626,-4.0603,-.8473;-1.4725,-4.5957,-.4428;-5.1626,1.1934,-.0931;-5.25,2.7774,.6924;.096,.9668,-2.0129;-6.0243,2.9383,-1.6893;-4.543,3.8853,-1.4507;-4.4622,2.2971,-2.2425;2.6277,-.393,2.024;2.2539,-.2613,-2.2609; Optimization Profenofos CONF564 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 35 32 31 16 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 78.9183361 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 4 4 5 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 13 4 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 1.9165 1.7438 2.1072 1.856 1.6353 1.5953 1.483 1.3807 1.4602 1.5263 1.0904 1.093 1.5322 1.092 1.0942 1.0941 1.0929 1.0945 1.3975 1.393 1.517 1.0941 1.0899 1.3931 1.3906 1.0822 1.094 1.0921 1.0912 1.3905 1.081 1.3922 1.0816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 3 3 5 5 6 4 4 3 3 3 9 9 19 8 8 8 10 10 21 9 9 9 23 23 24 5 5 13 6 6 6 15 15 26 2 2 11 11 11 17 12 12 12 29 29 30 13 13 18 14 14 18 1 1 16 3 4 4 4 4 4 4 5 6 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 5 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 17 100.4648 108.0947 105.0881 113.0391 95.9812 114.5389 118.3758 119.9991 120.0904 113.9902 107.4713 103.6288 111.6324 111.1499 108.5313 111.3681 109.3194 109.5593 109.5005 110.2781 106.6985 111.0519 110.7401 111.4448 107.8066 107.8488 107.7939 119.3461 120.7615 119.8792 110.9483 109.2005 104.2028 111.8989 111.977 108.2893 120.3616 119.4241 120.2143 120.3845 118.5418 121.0465 109.4739 110.4132 110.6858 108.5034 108.804 108.9126 119.0346 119.7821 121.1824 119.0525 120.3419 120.6048 119.0165 119.5583 121.4251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 3 6 7 3 5 7 4 4 4 4 4 3 3 3 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 5 5 14 14 5 5 13 13 6 6 6 26 26 26 27 27 27 2 2 11 11 11 11 28 28 13 13 32 32 14 14 33 33 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 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 4 4 4 8 8 8 5 5 5 6 6 6 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 5 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 2 16 2 16 17 28 17 28 29 30 31 29 30 31 29 30 31 18 32 18 32 18 33 18 33 1 17 1 17 1 16 1 16 -108.1278 150.2401 19.7333 86.0145 -38.2555 -153.0371 69.3211 177.355 -57.6761 -79.7292 169.6803 47.5937 -114.0643 67.2604 -87.3852 36.4088 151.9345 177.2939 -61.5743 55.0207 -60.7005 60.4314 177.0263 60.6333 -178.2349 -61.6399 59.8623 179.6067 -60.4056 -61.1637 58.5807 178.5684 -178.2803 -58.5359 61.4518 0.6008 -179.4741 179.288 -0.7869 179.6726 -2.2053 1.0042 179.1263 -176.3597 -56.9684 63.7086 61.4031 -179.2056 -58.5286 -60.3961 58.9952 179.6723 179.839 0.1678 -0.0868 -179.758 -0.3413 179.3429 -178.4158 1.2685 -179.1496 0.7632 0.5168 -179.5704 179.3611 -0.5512 -0.3223 179.7654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00245 0.00281 0.00289 0.00346 0.00528 0.00628 0.01157 0.01624 0.01730 0.01842 0.02101 0.02378 0.02529 0.02701 0.02814 0.02905 0.03407 0.03675 0.03881 0.04186 0.04425 0.04498 0.04549 0.04580 0.04632 0.04992 0.06141 0.07066 0.09022 0.09551 0.10216 0.11272 0.11323 0.11621 0.12144 0.12158 0.12309 0.12387 0.12505 0.12857 0.13127 0.13300 0.13682 0.13925 0.14631 0.14683 0.15912 0.16054 0.16348 0.16750 0.16760 0.17786 0.17961 0.18469 0.18704 0.20555 0.22009 0.22970 0.23077 0.23264 0.24252 0.26023 0.28241 0.28514 0.29946 0.30143 0.31714 0.31984 0.32711 0.33010 0.33104 0.33178 0.33318 0.33531 0.33748 0.33800 0.34163 0.34262 0.34417 0.34998 0.36123 0.36253 0.36464 0.38562 0.39702 0.42133 0.45265 0.46369 0.46966 0.50514 0.51496 0.60964 Angle between quadratic step and forces= 72.18 degrees. 1 2 0.00038468 0.00000008 0.00000006 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 3.62157 3.29526 3.98194 3.50731 3.09030 3.01474 2.80247 2.60912 2.75940 2.88425 2.06057 2.06547 2.89543 2.06356 2.06781 2.06756 2.06529 2.06838 2.64098 2.63237 2.86671 2.06761 2.05967 2.63265 2.62791 2.04503 2.06745 2.06368 2.06201 2.62766 2.04275 2.63080 2.04396 1.75344 1.88661 1.83413 1.97290 1.67519 1.99908 2.06605 2.09438 2.09597 1.98951 1.87573 1.80866 1.94835 1.93993 1.89423 1.94374 1.90798 1.91217 1.91114 1.92472 1.86224 1.93822 1.93278 1.94508 1.88158 1.88232 1.88136 2.08298 2.10769 2.09229 1.93641 1.90591 1.81868 1.95300 1.95437 1.89000 2.10071 2.08434 2.09814 2.10111 2.06894 2.11266 1.91068 1.92707 1.93183 1.89374 1.89899 1.90088 2.07755 2.09059 2.11503 2.07786 2.10036 2.10495 2.07723 2.08669 2.11927 -1.88719 2.62218 0.34441 1.50124 -0.66768 -2.67100 1.20988 3.09543 -1.00664 -1.39154 2.96148 0.83067 -1.99080 1.17391 -1.52516 0.63545 2.65176 3.09436 -1.07467 0.96029 -1.05942 1.05473 3.08969 1.05825 -3.11079 -1.07582 1.04479 3.13473 -1.05428 -1.06751 1.02243 3.11661 -3.11158 -1.02164 1.07254 0.01049 -3.13241 3.12917 -0.01373 3.13588 -0.03849 0.01753 3.12634 -3.07806 -0.99429 1.11192 1.07169 -3.12773 -1.02152 -1.05411 1.02966 3.13587 3.13878 0.00293 -0.00152 -3.13737 -0.00596 3.13012 -3.11394 0.02214 -3.12675 0.01332 0.00902 -3.13409 3.13044 -0.00962 -0.00563 3.13750 -0.00000 -0.00000 -0.00001 -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 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00019 0.00021 0.00021 0.00000 -0.00003 -0.00001 0.00015 0.00013 0.00011 0.00000 0.00002 0.00003 -0.00011 -0.00013 -0.00055 -0.00056 -0.00055 0.00019 0.00020 0.00018 0.00022 0.00023 0.00022 0.00018 0.00019 0.00018 0.00011 0.00010 0.00011 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00002 -0.00002 0.00004 0.00000 0.00003 0.00003 0.00000 0.00001 0.00002 0.00004 0.00003 0.00002 0.00004 0.00004 -0.00002 0.00000 -0.00000 -0.00005 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00006 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00019 0.00021 0.00021 0.00000 -0.00003 -0.00001 0.00015 0.00013 0.00011 0.00000 0.00002 0.00003 -0.00011 -0.00013 -0.00055 -0.00056 -0.00055 0.00019 0.00020 0.00018 0.00022 0.00023 0.00022 0.00018 0.00019 0.00018 0.00011 0.00010 0.00011 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00002 -0.00002 0.00004 0.00000 0.00003 0.00003 0.00000 0.00001 0.00002 0.00004 0.00003 0.00002 0.00004 0.00004 -0.00002 0.00000 -0.00000 -0.00005 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 3.62156 3.29524 3.98190 3.50728 3.09032 3.01474 2.80247 2.60912 2.75944 2.88426 2.06058 2.06547 2.89542 2.06355 2.06782 2.06757 2.06529 2.06839 2.64100 2.63236 2.86670 2.06761 2.05966 2.63264 2.62792 2.04503 2.06745 2.06369 2.06201 2.62767 2.04276 2.63079 2.04396 1.75345 1.88661 1.83412 1.97294 1.67517 1.99908 2.06604 2.09441 2.09592 1.98952 1.87574 1.80867 1.94836 1.93991 1.89420 1.94375 1.90799 1.91216 1.91114 1.92472 1.86223 1.93822 1.93277 1.94509 1.88158 1.88231 1.88136 2.08294 2.10773 2.09229 1.93636 1.90593 1.81867 1.95301 1.95440 1.89001 2.10070 2.08436 2.09812 2.10111 2.06896 2.11264 1.91071 1.92709 1.93180 1.89374 1.89898 1.90089 2.07757 2.09058 2.11502 2.07786 2.10035 2.10496 2.07723 2.08670 2.11926 -1.88700 2.62240 0.34462 1.50124 -0.66771 -2.67101 1.21003 3.09556 -1.00653 -1.39153 2.96150 0.83070 -1.99091 1.17378 -1.52571 0.63490 2.65121 3.09455 -1.07447 0.96048 -1.05920 1.05496 3.08991 1.05843 -3.11059 -1.07564 1.04490 3.13483 -1.05417 -1.06742 1.02251 3.11670 -3.11148 -1.02155 1.07264 0.01050 -3.13243 3.12920 -0.01373 3.13590 -0.03846 0.01753 3.12635 -3.07804 -0.99425 1.11196 1.07171 -3.12769 -1.02148 -1.05413 1.02966 3.13587 3.13874 0.00289 -0.00153 -3.13737 -0.00596 3.13012 -3.11395 0.02214 -3.12673 0.01333 0.00903 -3.13410 3.13043 -0.00962 -0.00564 3.13749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001896 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.544862e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 536 A 536 871 556 94 94 2262.9899426252 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 -0.0414264272 0.000000 5.559714 0.000000 7.245903 3.888691 0.000000 7.037123 4.067609 2.107152 0.000000 6.068253 2.970932 3.042175 1.635315 0.000000 8.379893 4.615246 2.955545 1.595331 2.400632 0.000000 7.076469 5.258644 3.014187 1.483006 2.624493 2.644461 0.000000 6.778421 4.986198 1.855988 3.050483 4.028404 4.331469 3.106926 0.000000 5.403280 4.674692 2.842131 3.743236 4.177249 5.223854 3.748135 1.526279 0.000000 5.641864 6.105425 4.219671 5.020829 5.534721 6.531673 4.664856 2.526125 1.532198 0.000000 4.687664 2.730841 3.554017 2.615025 1.380689 3.734566 3.190196 4.060985 3.691748 4.938096 0.000000 9.665508 5.973519 3.617986 2.648239 3.811016 1.460209 3.204642 4.824034 5.993048 7.157160 5.096554 0.000000 4.165569 1.743779 3.918835 3.634529 2.398070 4.637391 4.420321 4.485798 3.860802 5.138611 1.397545 6.035108 0.000000 4.169772 4.024332 4.390041 3.255868 2.411248 4.532704 3.184949 4.379631 3.809714 4.707083 1.392990 5.748965 2.415203 0.000000 10.164282 7.036001 4.817014 3.404052 4.466839 2.453044 3.396857 5.701376 6.797842 7.804999 5.690463 1.516997 6.832649 6.051597 0.000000 2.862077 2.714498 4.961754 4.825704 3.673900 5.967585 5.366708 5.129347 4.118245 5.105407 2.419406 7.339091 1.393136 2.792621 8.072074 0.000000 2.871096 4.536461 5.339539 4.542681 3.680692 5.883511 4.396475 5.031645 4.065684 4.664213 2.415342 7.101414 2.792696 1.390629 7.416532 2.426967 0.000000 1.916452 4.003955 5.565832 5.176206 4.151899 6.474899 5.337250 5.357596 4.197785 4.857749 2.771304 7.782797 2.398888 2.398377 8.307469 1.390499 1.392157 0.000000 7.141111 5.672293 2.418444 2.928385 4.135238 4.205574 2.501602 1.090407 2.178435 2.798326 4.276019 4.516836 4.989769 4.354833 5.145444 5.661888 5.103586 5.693191 0.000000 7.558838 5.658494 2.365446 3.946745 4.999429 5.032495 4.050507 1.092999 2.174395 2.791686 5.080869 5.327773 5.366803 5.454518 6.288883 5.963135 6.037862 6.257880 1.772344 0.000000 4.669471 4.241979 3.042138 3.325502 3.464864 4.888560 3.272464 2.150524 1.091987 2.158032 2.781432 5.824484 3.107701 2.735250 6.504309 3.354397 3.006461 3.288107 2.510055 3.067260 0.000000 5.276558 4.202534 2.990244 4.231240 4.437274 5.596904 4.551868 2.155259 1.094240 2.169592 3.883531 6.458304 3.659831 4.253181 7.425801 3.822302 4.392395 4.174101 3.072970 2.516744 1.753986 0.000000 6.037273 6.713726 4.549330 5.002957 5.659649 6.513012 4.332488 2.786128 2.179235 1.094108 5.146382 7.021911 5.607672 4.698053 7.473283 5.644327 4.732481 5.213276 2.614111 3.150777 2.516189 3.082505 0.000000 4.879923 6.249699 5.013164 5.704966 5.953558 7.260200 5.375128 3.478165 2.174414 1.092903 5.126556 8.014567 5.159217 4.771679 8.641366 4.829760 4.407493 4.430226 3.798026 3.794233 2.494558 2.507182 1.767156 0.000000 6.525216 6.704509 4.527608 5.663289 6.321036 7.078672 5.381051 2.796505 2.184474 1.094541 5.834093 7.572997 5.947393 5.733210 8.305268 5.947419 5.727740 5.824841 3.166200 2.616918 3.077307 2.536826 1.768955 1.767364 0.000000 9.713897 6.184486 3.168983 2.746100 4.189986 2.092894 3.152425 4.184156 5.513307 6.581394 5.340916 1.094134 6.222979 5.951546 2.176355 7.463446 7.233920 7.886647 3.857285 4.529488 5.527461 6.004474 6.445856 7.518505 6.874058 0.000000 10.373201 6.196118 4.156134 3.461768 4.398786 2.025125 4.235552 5.581905 6.764137 8.001806 5.740320 1.089928 6.533744 6.547469 2.174110 7.890742 7.899282 8.473883 5.408898 5.987928 6.639171 7.103275 7.953285 8.855534 8.361824 1.770180 0.000000 5.028954 4.864394 4.593143 3.109995 2.627153 4.317845 2.633986 4.510689 4.191976 4.966701 2.133562 5.371539 3.386529 1.082185 5.428958 3.874422 2.158066 3.389110 4.222959 5.600601 3.176125 4.840354 4.724718 5.160986 5.988926 5.602705 6.259096 0.000000 11.186731 8.005708 5.525487 4.360039 5.523713 3.392534 4.272853 6.340841 7.554650 8.481800 6.744833 2.145881 7.867014 7.089731 1.094045 9.108422 8.439845 9.342957 5.736516 6.795235 7.361966 8.199763 8.105872 9.379094 8.890106 2.517007 2.509542 6.438124 0.000000 10.271614 7.080129 5.441327 3.806925 4.504559 2.691049 3.919460 6.452503 7.418283 8.493263 5.757399 2.156270 6.900089 6.131929 1.092055 8.154225 7.509984 8.402023 5.952192 7.125599 6.999158 8.002166 8.184048 9.254164 9.075843 3.077896 2.513958 5.509439 1.774220 0.000000 9.609959 7.076802 4.732642 3.173666 4.306987 2.747136 2.712913 5.289918 6.299849 7.170532 5.364906 2.159022 6.612732 5.495496 1.091169 7.747290 6.810835 7.814334 4.586328 5.951859 5.957040 7.047139 6.726978 7.984563 7.725862 2.515775 3.076492 4.753941 1.776845 1.776429 0.000000 2.976147 2.846579 5.553948 5.688032 4.541664 6.751129 6.339845 5.766488 4.701500 5.638757 3.396966 8.126780 2.146010 3.873582 8.962884 1.080977 3.409527 2.158356 6.427293 6.479931 4.111948 4.178154 6.314113 5.269755 6.368599 8.227245 8.595501 4.955324 9.987153 9.044132 8.700992 0.000000 2.980558 5.618065 6.148172 5.265189 4.558080 6.626814 4.843474 5.613868 4.619109 4.911576 3.396561 7.751324 3.874305 2.150206 7.903499 3.406014 1.081615 2.154349 5.539317 6.603084 3.603038 5.074357 4.802834 4.561191 5.998158 7.862551 8.617609 2.495229 8.893364 8.003007 7.186917 4.303204 0.000000 C11H15BrClO3PS 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 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.661,-.0392,-.5029;-.21,-1.9939,2.195;2.2477,.9278,1.4563;2.3736,-.1509,-.3494;1.261,-1.3486,-.3042;3.6453,-1.0989,-.179;2.2967,.7162,-1.55;1.474,2.5037,.8543;-.0505,2.4627,.7928;-.628,3.8121,.3532;-.0843,-1.0436,-.362;4.9895,-.5628,-.3741;-.8941,-1.3045,.7467;-.644,-.5066,-1.5191;5.3979,-.6406,-1.833;-2.2559,-1.0141,.7042;-2.0014,-.2086,-1.571;-2.7922,-.4614,-.4536;1.9096,2.7313,-.1191;1.8198,3.2513,1.5729;-.363,1.6865,.0912;-.4491,2.1805,1.772;-.2609,4.0923,-.6387;-1.719,3.7692,.306;-.3545,4.6106,1.0501;5.0266,.4625,.006;5.6204,-1.1857,.2599;.0054,-.2997,-2.3597;6.4299,-.294,-1.9418;5.3388,-1.6707,-2.1907;4.7499,-.0147,-2.4486;-2.875,-1.2151,1.5672;-2.4332,.2182,-2.4662; 0.4356345 0.1294200 0.1224002 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= 536 RedAO= T EigKep= 2.07D-06 NBF= 536 NBsUse= 535 1.00D-06 EigRej= 9.62D-07 NBFU= 535 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= 548 548 548 548 548 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -4428.13919187135 -4428.13919187134 0.000000000005 -4428.13919187 2 4.420189301386e+03 -1.505699892884e+04 3.945721919387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323992058 LenY= 11323682366 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 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. 10199 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=10442402010. 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= 143916 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= 4.15D-14 1.00D-09 XBig12= 2.37D+02 6.34D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.15D-14 1.00D-09 XBig12= 4.97D+01 1.70D+00. 99 vectors produced by pass 2 Test12= 4.15D-14 1.00D-09 XBig12= 5.10D-01 7.02D-02. 99 vectors produced by pass 3 Test12= 4.15D-14 1.00D-09 XBig12= 1.27D-02 2.36D-02. 99 vectors produced by pass 4 Test12= 4.15D-14 1.00D-09 XBig12= 1.15D-04 9.31D-04. 90 vectors produced by pass 5 Test12= 4.15D-14 1.00D-09 XBig12= 2.37D-07 4.13D-05. 38 vectors produced by pass 6 Test12= 4.15D-14 1.00D-09 XBig12= 4.11D-10 1.59D-06. 3 vectors produced by pass 7 Test12= 4.15D-14 1.00D-09 XBig12= 6.52D-13 6.69D-08. 1 vectors produced by pass 8 Test12= 4.15D-14 1.00D-09 XBig12= 1.21D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 627 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.143 -18.446 178.155 3.427 -9.067 191.622 356.390 -32.377 267.770 6.982 -27.759 330.827 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16749.500S Sun Sep 8 20:12:30 2024 -482.84242 -101.56598 -88.86449 -77.19931 -62.49522 -56.31562 -56.31168 -56.31156 -19.18304 -19.16948 -19.10308 -10.27054 -10.26089 -10.25322 -10.24900 -10.21408 -10.21279 -10.20820 -10.20595 -10.17922 -10.17374 -10.16848 -9.48062 -8.70488 -7.95132 -7.24550 -7.23538 -7.23483 -6.68134 -6.53643 -6.52329 -6.52304 -5.91490 -5.91129 -5.90545 -4.84386 -4.84301 -4.84144 -2.64733 -2.64357 -2.64340 -2.63295 -2.63295 -1.11330 -1.06681 -0.99118 -0.91606 -0.87024 -0.82343 -0.81990 -0.78529 -0.76973 -0.75728 -0.74608 -0.68376 -0.66144 -0.64959 -0.62635 -0.60535 -0.58810 -0.54874 -0.52380 -0.51459 -0.50053 -0.49189 -0.48157 -0.47258 -0.46060 -0.45935 -0.45488 -0.43774 -0.42931 -0.41958 -0.41326 -0.40771 -0.40419 -0.39550 -0.39188 -0.38830 -0.36747 -0.36453 -0.36314 -0.35766 -0.35109 -0.34100 -0.32961 -0.32647 -0.31959 -0.31718 -0.30504 -0.30428 -0.27639 -0.26561 -0.25567 -0.04750 -0.04293 -0.03276 -0.01853 -0.00365 0.00165 0.00568 0.01157 0.01659 0.02132 0.02537 0.03272 0.03495 0.03734 0.03895 0.04191 0.04736 0.04939 0.05566 0.05667 0.06317 0.06749 0.07206 0.07412 0.07629 0.07837 0.08346 0.08613 0.08794 0.09135 0.09608 0.10090 0.10226 0.10515 0.10718 0.11240 0.11643 0.11979 0.12422 0.12752 0.13072 0.13556 0.13790 0.14067 0.14514 0.14652 0.15065 0.15469 0.16174 0.16299 0.16639 0.16937 0.17119 0.17346 0.17635 0.17889 0.17974 0.18387 0.18693 0.19025 0.19094 0.20221 0.20678 0.21060 0.21408 0.21785 0.21851 0.21904 0.22614 0.22738 0.23055 0.23328 0.23629 0.23796 0.24176 0.24437 0.25075 0.25380 0.25499 0.26143 0.26640 0.27177 0.27618 0.28146 0.28366 0.28895 0.29384 0.29630 0.30204 0.30366 0.30957 0.31714 0.31865 0.32812 0.33616 0.33740 0.33938 0.34824 0.35774 0.36137 0.36880 0.37238 0.37446 0.38673 0.39351 0.39763 0.40293 0.40709 0.41479 0.42188 0.42565 0.44020 0.44302 0.44693 0.44931 0.45697 0.46405 0.48140 0.48554 0.48598 0.49516 0.49920 0.50794 0.51328 0.51756 0.53006 0.53163 0.53900 0.54462 0.55929 0.56330 0.56774 0.57872 0.58079 0.58687 0.59141 0.60372 0.60814 0.61789 0.62311 0.62665 0.63266 0.63613 0.64517 0.65100 0.65415 0.66018 0.66192 0.66765 0.66957 0.67914 0.68463 0.68942 0.69232 0.70479 0.71373 0.71731 0.72610 0.73695 0.74338 0.74579 0.75082 0.75638 0.76569 0.77076 0.77657 0.78396 0.79190 0.79712 0.82206 0.83040 0.84180 0.84568 0.84997 0.85811 0.86162 0.86920 0.87696 0.88237 0.89205 0.90730 0.91791 0.92257 0.92685 0.93555 0.95518 0.96567 0.96710 0.97871 0.98926 0.99242 1.00051 1.00514 1.01391 1.03575 1.04126 1.05580 1.06731 1.07111 1.07849 1.08458 1.09737 1.10774 1.12049 1.13594 1.14527 1.15166 1.18780 1.19010 1.20575 1.21266 1.22215 1.22912 1.23983 1.25172 1.26150 1.27327 1.29069 1.30071 1.30680 1.33270 1.35347 1.35975 1.38000 1.41714 1.42949 1.45415 1.45935 1.47168 1.48952 1.50226 1.51724 1.52448 1.54074 1.54227 1.55432 1.55756 1.56279 1.56818 1.58001 1.58624 1.58972 1.59540 1.60260 1.60851 1.62645 1.63542 1.63799 1.65148 1.65568 1.66957 1.68350 1.68393 1.69259 1.70342 1.72262 1.73440 1.74703 1.75878 1.76415 1.78824 1.79540 1.80234 1.81546 1.82446 1.84105 1.85461 1.87167 1.88009 1.89846 1.90946 1.91390 1.92035 1.93188 1.93972 1.94845 1.96677 1.97263 1.99349 2.01259 2.01497 2.02534 2.03308 2.05654 2.06289 2.06473 2.09446 2.10007 2.11746 2.14193 2.15743 2.16552 2.17417 2.19349 2.20580 2.20825 2.26912 2.27279 2.29766 2.30272 2.30987 2.31907 2.32150 2.33692 2.37217 2.38367 2.42476 2.45859 2.46940 2.47786 2.48326 2.50665 2.52357 2.52774 2.54543 2.56125 2.56729 2.57194 2.58430 2.59281 2.60731 2.61493 2.62313 2.62829 2.63889 2.66447 2.66686 2.67611 2.69117 2.71274 2.71796 2.73987 2.75610 2.75847 2.76820 2.79281 2.79456 2.81055 2.82884 2.82892 2.83473 2.85145 2.85527 2.86011 2.87722 2.89142 2.89626 2.90272 2.90659 2.92506 2.95069 2.97915 3.01976 3.05735 3.05872 3.07251 3.08912 3.11145 3.12670 3.17133 3.18542 3.20088 3.23135 3.27188 3.31642 3.33790 3.36048 3.39555 3.44105 3.54236 3.58716 3.61483 3.73835 3.74856 3.79820 3.80377 3.80630 3.81457 3.81569 3.82497 3.84577 3.97253 4.05537 4.12195 4.12807 4.13630 4.15166 4.18962 4.21292 4.22108 4.24239 4.36928 4.56364 4.81256 5.05208 5.06988 5.08825 5.09690 5.15168 5.17763 5.27060 5.44911 5.64850 6.75065 7.28999 7.57467 7.67986 7.73684 7.95772 9.80829 13.97137 14.02526 14.07451 17.36923 17.47171 17.48580 23.49628 23.83054 23.83608 23.87086 23.89824 23.91901 23.96154 23.97708 24.00606 24.05356 24.14385 25.94733 26.23132 26.78581 48.00628 49.89657 49.93271 49.94741 163.40424 189.14859 215.80626 289.77174 289.87915 289.95888 1020.81629 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 Br Cl S P O 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 -0.086382 0.385096 0.125171 0.097578 -0.060929 -0.082835 -0.218643 -0.742785 0.077399 -0.641664 -1.483710 -0.187432 0.853147 -0.099168 -0.425467 -0.052997 -0.450920 0.460394 0.249280 0.191009 0.186205 0.159579 0.147694 0.149633 0.136509 0.176367 0.172862 0.173222 0.142105 0.155414 0.173159 0.167043 0.154068 -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 Br Cl S P O O O C C C C C C C C C C C -0.086382 0.385096 0.125171 0.097578 -0.060929 -0.082835 -0.218643 -0.302496 0.423183 -0.207827 -1.483710 0.161797 0.853147 0.074053 0.045211 0.114047 -0.296852 0.460394 0.00000 5.46090703e-01 6.80886289e-01 5.18115268e-02 2.69142665e+02 -1.84463602e+01 1.78154956e+02 3.42688667e+00 -9.06748870e+00 1.91622428e+02 -3.8934 -2.7477 -0.0074 -0.0062 0.0032 2.2760 16.8993 19.8912 31.6827 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 16.8600 19.8891 31.6740 42.6293 52.0965 69.9374 78.5401 86.0425 113.0530 140.5227 156.9011 167.6279 178.1944 207.5453 224.6734 235.5640 243.9557 255.4496 274.8346 281.7115 324.7887 341.9173 382.0052 387.7795 407.8385 439.1354 457.0299 469.0369 519.9707 556.9230 568.8793 631.0497 692.9279 698.0978 721.0601 747.9642 769.2367 794.2464 824.7804 837.8503 869.2150 882.2358 905.8840 909.0475 942.9088 968.2832 1037.0656 1040.6495 1079.3071 1094.4626 1099.6223 1114.7834 1115.9314 1174.4014 1189.2627 1239.3139 1252.0190 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358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2025,-1.378,-.3014;.2734,.9785,2.8482;-2.8531,-.5874,1.1468;-2.4266,.9811,-.194;-1.0149,1.6693,.2618;-3.3584,2.1897,.2708;-2.4757,.5594,-1.615;-2.5322,-2.057,.0596;-1.0723,-2.5013,.0316;-.8868,-3.7554,-.8287;.1696,.9742,.1194;-4.7687,2.214,-.107;.8818,.5937,1.26;.6723,.6747,-1.1447;-4.9565,2.8746,-1.4597;2.0845,-.0986,1.137;1.8695,-.0198,-1.2791;2.5604,-.4042,-.1333;-2.8969,-1.8118,-.9383;-3.1731,-2.8349,.4823;-.456,-1.6921,-.3658;-.7264,-2.6874,1.0529;-1.2007,-3.5739,-1.861;.1626,-4.0603,-.8473;-1.4725,-4.5957,-.4428;-5.1626,1.1934,-.0931;-5.25,2.7774,.6924;.096,.9668,-2.0129;-6.0243,2.9383,-1.6893;-4.543,3.8853,-1.4507;-4.4622,2.2971,-2.2425;2.6277,-.393,2.024;2.2539,-.2613,-2.2609; Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H15BrClO3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2025,-1.378,-.3014;.2734,.9785,2.8482;-2.8531,-.5874,1.1468;-2.4266,.9811,-.194;-1.0149,1.6693,.2618;-3.3584,2.1897,.2708;-2.4757,.5594,-1.615;-2.5322,-2.057,.0596;-1.0723,-2.5013,.0316;-.8868,-3.7554,-.8287;.1696,.9742,.1194;-4.7687,2.214,-.107;.8818,.5937,1.26;.6723,.6747,-1.1447;-4.9565,2.8746,-1.4597;2.0845,-.0986,1.137;1.8695,-.0198,-1.2791;2.5604,-.4042,-.1333;-2.8969,-1.8118,-.9383;-3.1731,-2.8349,.4823;-.456,-1.6921,-.3658;-.7264,-2.6874,1.0529;-1.2007,-3.5739,-1.861;.1626,-4.0603,-.8473;-1.4725,-4.5957,-.4428;-5.1626,1.1934,-.0931;-5.25,2.7774,.6924;.096,.9668,-2.0129;-6.0243,2.9383,-1.6893;-4.543,3.8853,-1.4507;-4.4622,2.2971,-2.2425;2.6277,-.393,2.024;2.2539,-.2613,-2.2609; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Profenofos CONF564 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 35 32 31 16 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 78.9183361 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 556 A 536 A 536 871 556 94 94 2262.9899426252 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 -0.0414264272 0.000000 5.559714 0.000000 7.245903 3.888691 0.000000 7.037123 4.067609 2.107152 0.000000 6.068253 2.970932 3.042175 1.635315 0.000000 8.379893 4.615246 2.955545 1.595331 2.400632 0.000000 7.076469 5.258644 3.014187 1.483006 2.624493 2.644461 0.000000 6.778421 4.986198 1.855988 3.050483 4.028404 4.331469 3.106926 0.000000 5.403280 4.674692 2.842131 3.743236 4.177249 5.223854 3.748135 1.526279 0.000000 5.641864 6.105425 4.219671 5.020829 5.534721 6.531673 4.664856 2.526125 1.532198 0.000000 4.687664 2.730841 3.554017 2.615025 1.380689 3.734566 3.190196 4.060985 3.691748 4.938096 0.000000 9.665508 5.973519 3.617986 2.648239 3.811016 1.460209 3.204642 4.824034 5.993048 7.157160 5.096554 0.000000 4.165569 1.743779 3.918835 3.634529 2.398070 4.637391 4.420321 4.485798 3.860802 5.138611 1.397545 6.035108 0.000000 4.169772 4.024332 4.390041 3.255868 2.411248 4.532704 3.184949 4.379631 3.809714 4.707083 1.392990 5.748965 2.415203 0.000000 10.164282 7.036001 4.817014 3.404052 4.466839 2.453044 3.396857 5.701376 6.797842 7.804999 5.690463 1.516997 6.832649 6.051597 0.000000 2.862077 2.714498 4.961754 4.825704 3.673900 5.967585 5.366708 5.129347 4.118245 5.105407 2.419406 7.339091 1.393136 2.792621 8.072074 0.000000 2.871096 4.536461 5.339539 4.542681 3.680692 5.883511 4.396475 5.031645 4.065684 4.664213 2.415342 7.101414 2.792696 1.390629 7.416532 2.426967 0.000000 1.916452 4.003955 5.565832 5.176206 4.151899 6.474899 5.337250 5.357596 4.197785 4.857749 2.771304 7.782797 2.398888 2.398377 8.307469 1.390499 1.392157 0.000000 7.141111 5.672293 2.418444 2.928385 4.135238 4.205574 2.501602 1.090407 2.178435 2.798326 4.276019 4.516836 4.989769 4.354833 5.145444 5.661888 5.103586 5.693191 0.000000 7.558838 5.658494 2.365446 3.946745 4.999429 5.032495 4.050507 1.092999 2.174395 2.791686 5.080869 5.327773 5.366803 5.454518 6.288883 5.963135 6.037862 6.257880 1.772344 0.000000 4.669471 4.241979 3.042138 3.325502 3.464864 4.888560 3.272464 2.150524 1.091987 2.158032 2.781432 5.824484 3.107701 2.735250 6.504309 3.354397 3.006461 3.288107 2.510055 3.067260 0.000000 5.276558 4.202534 2.990244 4.231240 4.437274 5.596904 4.551868 2.155259 1.094240 2.169592 3.883531 6.458304 3.659831 4.253181 7.425801 3.822302 4.392395 4.174101 3.072970 2.516744 1.753986 0.000000 6.037273 6.713726 4.549330 5.002957 5.659649 6.513012 4.332488 2.786128 2.179235 1.094108 5.146382 7.021911 5.607672 4.698053 7.473283 5.644327 4.732481 5.213276 2.614111 3.150777 2.516189 3.082505 0.000000 4.879923 6.249699 5.013164 5.704966 5.953558 7.260200 5.375128 3.478165 2.174414 1.092903 5.126556 8.014567 5.159217 4.771679 8.641366 4.829760 4.407493 4.430226 3.798026 3.794233 2.494558 2.507182 1.767156 0.000000 6.525216 6.704509 4.527608 5.663289 6.321036 7.078672 5.381051 2.796505 2.184474 1.094541 5.834093 7.572997 5.947393 5.733210 8.305268 5.947419 5.727740 5.824841 3.166200 2.616918 3.077307 2.536826 1.768955 1.767364 0.000000 9.713897 6.184486 3.168983 2.746100 4.189986 2.092894 3.152425 4.184156 5.513307 6.581394 5.340916 1.094134 6.222979 5.951546 2.176355 7.463446 7.233920 7.886647 3.857285 4.529488 5.527461 6.004474 6.445856 7.518505 6.874058 0.000000 10.373201 6.196118 4.156134 3.461768 4.398786 2.025125 4.235552 5.581905 6.764137 8.001806 5.740320 1.089928 6.533744 6.547469 2.174110 7.890742 7.899282 8.473883 5.408898 5.987928 6.639171 7.103275 7.953285 8.855534 8.361824 1.770180 0.000000 5.028954 4.864394 4.593143 3.109995 2.627153 4.317845 2.633986 4.510689 4.191976 4.966701 2.133562 5.371539 3.386529 1.082185 5.428958 3.874422 2.158066 3.389110 4.222959 5.600601 3.176125 4.840354 4.724718 5.160986 5.988926 5.602705 6.259096 0.000000 11.186731 8.005708 5.525487 4.360039 5.523713 3.392534 4.272853 6.340841 7.554650 8.481800 6.744833 2.145881 7.867014 7.089731 1.094045 9.108422 8.439845 9.342957 5.736516 6.795235 7.361966 8.199763 8.105872 9.379094 8.890106 2.517007 2.509542 6.438124 0.000000 10.271614 7.080129 5.441327 3.806925 4.504559 2.691049 3.919460 6.452503 7.418283 8.493263 5.757399 2.156270 6.900089 6.131929 1.092055 8.154225 7.509984 8.402023 5.952192 7.125599 6.999158 8.002166 8.184048 9.254164 9.075843 3.077896 2.513958 5.509439 1.774220 0.000000 9.609959 7.076802 4.732642 3.173666 4.306987 2.747136 2.712913 5.289918 6.299849 7.170532 5.364906 2.159022 6.612732 5.495496 1.091169 7.747290 6.810835 7.814334 4.586328 5.951859 5.957040 7.047139 6.726978 7.984563 7.725862 2.515775 3.076492 4.753941 1.776845 1.776429 0.000000 2.976147 2.846579 5.553948 5.688032 4.541664 6.751129 6.339845 5.766488 4.701500 5.638757 3.396966 8.126780 2.146010 3.873582 8.962884 1.080977 3.409527 2.158356 6.427293 6.479931 4.111948 4.178154 6.314113 5.269755 6.368599 8.227245 8.595501 4.955324 9.987153 9.044132 8.700992 0.000000 2.980558 5.618065 6.148172 5.265189 4.558080 6.626814 4.843474 5.613868 4.619109 4.911576 3.396561 7.751324 3.874305 2.150206 7.903499 3.406014 1.081615 2.154349 5.539317 6.603084 3.603038 5.074357 4.802834 4.561191 5.998158 7.862551 8.617609 2.495229 8.893364 8.003007 7.186917 4.303204 0.000000 C11H15BrClO3PS 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 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.661,-.0392,-.5029;-.21,-1.9939,2.195;2.2477,.9278,1.4563;2.3736,-.1509,-.3494;1.261,-1.3486,-.3042;3.6453,-1.0989,-.179;2.2967,.7162,-1.55;1.474,2.5037,.8543;-.0505,2.4627,.7928;-.628,3.8121,.3532;-.0843,-1.0436,-.362;4.9895,-.5628,-.3741;-.8941,-1.3045,.7467;-.644,-.5066,-1.5191;5.3979,-.6406,-1.833;-2.2559,-1.0141,.7042;-2.0014,-.2086,-1.571;-2.7922,-.4614,-.4536;1.9096,2.7313,-.1191;1.8198,3.2513,1.5729;-.363,1.6865,.0912;-.4491,2.1805,1.772;-.2609,4.0923,-.6387;-1.719,3.7692,.306;-.3545,4.6106,1.0501;5.0266,.4625,.006;5.6204,-1.1857,.2599;.0054,-.2997,-2.3597;6.4299,-.294,-1.9418;5.3388,-1.6707,-2.1907;4.7499,-.0147,-2.4486;-2.875,-1.2151,1.5672;-2.4332,.2182,-2.4662; 0.4356345 0.1294200 0.1224002 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= 536 RedAO= T EigKep= 2.07D-06 NBF= 536 NBsUse= 535 1.00D-06 EigRej= 9.62D-07 NBFU= 535 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= 548 548 548 548 548 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -4428.13919187144 -4428.13919187 1 4.420189301567e+03 -1.505699892860e+04 3.945721918959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323992058 LenY= 11323682366 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. PT192.100S Sun Sep 8 20:13:18 2024 -482.84242 -101.56598 -88.86449 -77.19931 -62.49522 -56.31562 -56.31168 -56.31156 -19.18304 -19.16948 -19.10308 -10.27054 -10.26089 -10.25322 -10.24900 -10.21408 -10.21279 -10.20820 -10.20595 -10.17922 -10.17374 -10.16848 -9.48062 -8.70488 -7.95132 -7.24550 -7.23538 -7.23483 -6.68134 -6.53643 -6.52329 -6.52304 -5.91490 -5.91129 -5.90545 -4.84386 -4.84301 -4.84144 -2.64733 -2.64357 -2.64340 -2.63295 -2.63295 -1.11330 -1.06681 -0.99118 -0.91606 -0.87024 -0.82343 -0.81990 -0.78529 -0.76973 -0.75728 -0.74608 -0.68376 -0.66144 -0.64959 -0.62635 -0.60535 -0.58810 -0.54874 -0.52380 -0.51459 -0.50053 -0.49189 -0.48157 -0.47258 -0.46060 -0.45935 -0.45488 -0.43774 -0.42931 -0.41958 -0.41326 -0.40771 -0.40419 -0.39550 -0.39188 -0.38830 -0.36747 -0.36453 -0.36314 -0.35766 -0.35109 -0.34100 -0.32961 -0.32647 -0.31959 -0.31718 -0.30504 -0.30428 -0.27639 -0.26561 -0.25567 -0.04750 -0.04293 -0.03276 -0.01853 -0.00365 0.00165 0.00568 0.01157 0.01659 0.02132 0.02537 0.03272 0.03495 0.03734 0.03895 0.04191 0.04736 0.04939 0.05566 0.05667 0.06317 0.06749 0.07206 0.07412 0.07629 0.07837 0.08346 0.08613 0.08794 0.09135 0.09608 0.10090 0.10226 0.10515 0.10718 0.11240 0.11643 0.11979 0.12422 0.12752 0.13072 0.13556 0.13790 0.14067 0.14514 0.14652 0.15065 0.15469 0.16174 0.16299 0.16639 0.16937 0.17119 0.17346 0.17635 0.17889 0.17974 0.18387 0.18693 0.19025 0.19094 0.20221 0.20678 0.21060 0.21408 0.21785 0.21851 0.21904 0.22614 0.22738 0.23055 0.23328 0.23629 0.23796 0.24176 0.24437 0.25075 0.25380 0.25499 0.26143 0.26640 0.27177 0.27618 0.28146 0.28366 0.28895 0.29384 0.29630 0.30204 0.30366 0.30957 0.31714 0.31865 0.32812 0.33616 0.33740 0.33938 0.34824 0.35774 0.36137 0.36880 0.37238 0.37446 0.38673 0.39351 0.39763 0.40293 0.40709 0.41479 0.42188 0.42565 0.44020 0.44302 0.44693 0.44931 0.45697 0.46405 0.48140 0.48554 0.48598 0.49516 0.49920 0.50794 0.51328 0.51756 0.53006 0.53163 0.53900 0.54462 0.55929 0.56330 0.56774 0.57872 0.58079 0.58687 0.59141 0.60372 0.60814 0.61789 0.62311 0.62665 0.63266 0.63613 0.64517 0.65100 0.65415 0.66018 0.66192 0.66765 0.66957 0.67914 0.68463 0.68942 0.69232 0.70479 0.71373 0.71731 0.72610 0.73695 0.74338 0.74579 0.75082 0.75638 0.76569 0.77076 0.77657 0.78396 0.79190 0.79712 0.82206 0.83040 0.84180 0.84568 0.84997 0.85811 0.86162 0.86920 0.87696 0.88237 0.89205 0.90730 0.91791 0.92257 0.92685 0.93555 0.95518 0.96567 0.96710 0.97871 0.98926 0.99242 1.00051 1.00514 1.01391 1.03575 1.04126 1.05580 1.06731 1.07111 1.07849 1.08458 1.09737 1.10774 1.12049 1.13594 1.14527 1.15166 1.18780 1.19010 1.20575 1.21266 1.22215 1.22912 1.23983 1.25172 1.26150 1.27327 1.29069 1.30071 1.30680 1.33270 1.35347 1.35975 1.38000 1.41714 1.42949 1.45415 1.45935 1.47168 1.48952 1.50226 1.51724 1.52448 1.54074 1.54227 1.55432 1.55756 1.56279 1.56818 1.58001 1.58624 1.58972 1.59540 1.60260 1.60851 1.62645 1.63542 1.63799 1.65148 1.65568 1.66957 1.68350 1.68393 1.69259 1.70342 1.72262 1.73440 1.74703 1.75878 1.76415 1.78824 1.79540 1.80234 1.81546 1.82446 1.84105 1.85461 1.87167 1.88009 1.89846 1.90946 1.91390 1.92035 1.93188 1.93972 1.94845 1.96677 1.97263 1.99349 2.01259 2.01497 2.02534 2.03308 2.05654 2.06289 2.06473 2.09446 2.10007 2.11746 2.14193 2.15743 2.16552 2.17417 2.19349 2.20580 2.20825 2.26912 2.27279 2.29766 2.30272 2.30987 2.31907 2.32150 2.33692 2.37217 2.38367 2.42476 2.45859 2.46940 2.47786 2.48326 2.50665 2.52357 2.52774 2.54543 2.56125 2.56729 2.57194 2.58430 2.59281 2.60731 2.61493 2.62313 2.62829 2.63889 2.66447 2.66686 2.67611 2.69117 2.71274 2.71796 2.73987 2.75610 2.75847 2.76820 2.79281 2.79456 2.81055 2.82884 2.82892 2.83473 2.85145 2.85527 2.86011 2.87722 2.89142 2.89626 2.90272 2.90659 2.92506 2.95069 2.97915 3.01976 3.05735 3.05872 3.07251 3.08912 3.11145 3.12670 3.17133 3.18542 3.20088 3.23135 3.27188 3.31642 3.33790 3.36048 3.39555 3.44105 3.54236 3.58716 3.61483 3.73835 3.74856 3.79820 3.80377 3.80630 3.81457 3.81569 3.82497 3.84577 3.97253 4.05537 4.12195 4.12807 4.13630 4.15166 4.18962 4.21292 4.22108 4.24239 4.36928 4.56364 4.81256 5.05208 5.06988 5.08825 5.09690 5.15168 5.17763 5.27060 5.44911 5.64850 6.75065 7.28999 7.57467 7.67986 7.73684 7.95772 9.80829 13.97137 14.02526 14.07451 17.36923 17.47171 17.48580 23.49628 23.83054 23.83608 23.87086 23.89824 23.91901 23.96154 23.97708 24.00606 24.05356 24.14385 25.94733 26.23132 26.78581 48.00628 49.89657 49.93271 49.94741 163.40424 189.14859 215.80626 289.77174 289.87915 289.95888 1020.81629 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 Br Cl S P O 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 -0.086382 0.385096 0.125171 0.097578 -0.060929 -0.082835 -0.218643 -0.742785 0.077398 -0.641664 -1.483710 -0.187432 0.853147 -0.099168 -0.425467 -0.052997 -0.450920 0.460394 0.249280 0.191009 0.186205 0.159579 0.147694 0.149633 0.136509 0.176367 0.172862 0.173222 0.142105 0.155414 0.173159 0.167043 0.154068 0.00000 1.3880 1.7306 0.1317 2.2224 -129.4651 -142.3302 -142.5472 -0.2458 -0.0256 3.7243 8.6491 -4.2161 -4.4330 -0.2458 -0.0256 3.7243 12.0671 11.2137 -15.6272 -33.0503 -11.4070 -8.2008 -49.3793 -5.7835 5.9347 11.2766 -6419.8834 -2022.5192 -1299.3141 -105.4842 -40.9142 13.4527 9.2443 76.7774 -16.0093 -1540.2372 -1409.8612 -546.0312 -5.6648 28.0091 -22.7552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Profenofos CONF564 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4428.1391919 RMSD=7.865e-09 Dipole=-0.7301857,-0.4438727,-0.1852334 Quadrupole=5.4900029,-0.4636032,-5.0263997,-2.5503743,-0.6140984,-2.0069773 PG=C01 [X(C11H15Br1Cl1O3P1S1)] 0 4.2024616658 -1.3779992638 -0.3013848649 0 0.273425247 0.978477678 2.8482363373 0 -2.8530874143 -0.5874275599 1.1468322094 0 -2.4265833106 0.9810967764 -0.1940307147 0 -1.0148868802 1.6692548233 0.2618267464 0 -3.3584069311 2.1897020793 0.2707909318 0 -2.4756568877 0.559426267 -1.6149780374 0 -2.5321996609 -2.0569899991 0.0595844086 0 -1.0722754215 -2.5012516048 0.0316210615 0 -0.8867689766 -3.7554473693 -0.8287343533 0 0.169584203 0.974246101 0.1193733746 0 -4.7686882863 2.2140366718 -0.1069990419 0 0.881818021 0.5936517309 1.2599880358 0 0.6722775936 0.6746925428 -1.1447426138 0 -4.9565023764 2.8745756302 -1.4596610797 0 2.0845187559 -0.0985993027 1.1369955597 0 1.8695324055 -0.0198335584 -1.2791474303 0 2.5604357848 -0.4042022977 -0.1332790369 0 -2.8969467954 -1.8117907594 -0.93832532 0 -3.1731231275 -2.834932523 0.4822768623 0 -0.4559847614 -1.6921397569 -0.3658192855 0 -0.7263723787 -2.6873863805 1.0529267441 0 -1.2007117749 -3.5739067954 -1.860991392 0 0.1625773105 -4.0603497777 -0.8472573013 0 -1.4724712017 -4.5956974403 -0.4427907922 0 -5.1626047719 1.1933678351 -0.0930663245 0 -5.2499879394 2.7773556417 0.6923538533 0 0.0960255837 0.9668368082 -2.0129074803 0 -6.024270619 2.9383103626 -1.6893223589 0 -4.5429977692 3.8852770074 -1.4506958723 0 -4.4622086179 2.2971480694 -2.2425406291 0 2.6277080703 -0.3930162038 2.0239994362 0 2.253864888 -0.2613281053 -2.2609114057 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H15BrClO3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2025,-1.378,-.3014;.2734,.9785,2.8482;-2.8531,-.5874,1.1468;-2.4266,.9811,-.194;-1.0149,1.6693,.2618;-3.3584,2.1897,.2708;-2.4757,.5594,-1.615;-2.5322,-2.057,.0596;-1.0723,-2.5013,.0316;-.8868,-3.7554,-.8287;.1696,.9742,.1194;-4.7687,2.214,-.107;.8818,.5937,1.26;.6723,.6747,-1.1447;-4.9565,2.8746,-1.4597;2.0845,-.0986,1.137;1.8695,-.0198,-1.2791;2.5604,-.4042,-.1333;-2.8969,-1.8118,-.9383;-3.1731,-2.8349,.4823;-.456,-1.6921,-.3658;-.7264,-2.6874,1.0529;-1.2007,-3.5739,-1.861;.1626,-4.0603,-.8473;-1.4725,-4.5957,-.4428;-5.1626,1.1934,-.0931;-5.25,2.7774,.6924;.096,.9668,-2.0129;-6.0243,2.9383,-1.6893;-4.543,3.8853,-1.4507;-4.4622,2.2971,-2.2425;2.6277,-.393,2.024;2.2539,-.2613,-2.2609; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Profenofos CONF564 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 35 32 31 16 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 78.9183361 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 556 A 536 A 536 871 556 94 94 2262.9899426252 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 -0.0414264272 0.000000 5.559714 0.000000 7.245903 3.888691 0.000000 7.037123 4.067609 2.107152 0.000000 6.068253 2.970932 3.042175 1.635315 0.000000 8.379893 4.615246 2.955545 1.595331 2.400632 0.000000 7.076469 5.258644 3.014187 1.483006 2.624493 2.644461 0.000000 6.778421 4.986198 1.855988 3.050483 4.028404 4.331469 3.106926 0.000000 5.403280 4.674692 2.842131 3.743236 4.177249 5.223854 3.748135 1.526279 0.000000 5.641864 6.105425 4.219671 5.020829 5.534721 6.531673 4.664856 2.526125 1.532198 0.000000 4.687664 2.730841 3.554017 2.615025 1.380689 3.734566 3.190196 4.060985 3.691748 4.938096 0.000000 9.665508 5.973519 3.617986 2.648239 3.811016 1.460209 3.204642 4.824034 5.993048 7.157160 5.096554 0.000000 4.165569 1.743779 3.918835 3.634529 2.398070 4.637391 4.420321 4.485798 3.860802 5.138611 1.397545 6.035108 0.000000 4.169772 4.024332 4.390041 3.255868 2.411248 4.532704 3.184949 4.379631 3.809714 4.707083 1.392990 5.748965 2.415203 0.000000 10.164282 7.036001 4.817014 3.404052 4.466839 2.453044 3.396857 5.701376 6.797842 7.804999 5.690463 1.516997 6.832649 6.051597 0.000000 2.862077 2.714498 4.961754 4.825704 3.673900 5.967585 5.366708 5.129347 4.118245 5.105407 2.419406 7.339091 1.393136 2.792621 8.072074 0.000000 2.871096 4.536461 5.339539 4.542681 3.680692 5.883511 4.396475 5.031645 4.065684 4.664213 2.415342 7.101414 2.792696 1.390629 7.416532 2.426967 0.000000 1.916452 4.003955 5.565832 5.176206 4.151899 6.474899 5.337250 5.357596 4.197785 4.857749 2.771304 7.782797 2.398888 2.398377 8.307469 1.390499 1.392157 0.000000 7.141111 5.672293 2.418444 2.928385 4.135238 4.205574 2.501602 1.090407 2.178435 2.798326 4.276019 4.516836 4.989769 4.354833 5.145444 5.661888 5.103586 5.693191 0.000000 7.558838 5.658494 2.365446 3.946745 4.999429 5.032495 4.050507 1.092999 2.174395 2.791686 5.080869 5.327773 5.366803 5.454518 6.288883 5.963135 6.037862 6.257880 1.772344 0.000000 4.669471 4.241979 3.042138 3.325502 3.464864 4.888560 3.272464 2.150524 1.091987 2.158032 2.781432 5.824484 3.107701 2.735250 6.504309 3.354397 3.006461 3.288107 2.510055 3.067260 0.000000 5.276558 4.202534 2.990244 4.231240 4.437274 5.596904 4.551868 2.155259 1.094240 2.169592 3.883531 6.458304 3.659831 4.253181 7.425801 3.822302 4.392395 4.174101 3.072970 2.516744 1.753986 0.000000 6.037273 6.713726 4.549330 5.002957 5.659649 6.513012 4.332488 2.786128 2.179235 1.094108 5.146382 7.021911 5.607672 4.698053 7.473283 5.644327 4.732481 5.213276 2.614111 3.150777 2.516189 3.082505 0.000000 4.879923 6.249699 5.013164 5.704966 5.953558 7.260200 5.375128 3.478165 2.174414 1.092903 5.126556 8.014567 5.159217 4.771679 8.641366 4.829760 4.407493 4.430226 3.798026 3.794233 2.494558 2.507182 1.767156 0.000000 6.525216 6.704509 4.527608 5.663289 6.321036 7.078672 5.381051 2.796505 2.184474 1.094541 5.834093 7.572997 5.947393 5.733210 8.305268 5.947419 5.727740 5.824841 3.166200 2.616918 3.077307 2.536826 1.768955 1.767364 0.000000 9.713897 6.184486 3.168983 2.746100 4.189986 2.092894 3.152425 4.184156 5.513307 6.581394 5.340916 1.094134 6.222979 5.951546 2.176355 7.463446 7.233920 7.886647 3.857285 4.529488 5.527461 6.004474 6.445856 7.518505 6.874058 0.000000 10.373201 6.196118 4.156134 3.461768 4.398786 2.025125 4.235552 5.581905 6.764137 8.001806 5.740320 1.089928 6.533744 6.547469 2.174110 7.890742 7.899282 8.473883 5.408898 5.987928 6.639171 7.103275 7.953285 8.855534 8.361824 1.770180 0.000000 5.028954 4.864394 4.593143 3.109995 2.627153 4.317845 2.633986 4.510689 4.191976 4.966701 2.133562 5.371539 3.386529 1.082185 5.428958 3.874422 2.158066 3.389110 4.222959 5.600601 3.176125 4.840354 4.724718 5.160986 5.988926 5.602705 6.259096 0.000000 11.186731 8.005708 5.525487 4.360039 5.523713 3.392534 4.272853 6.340841 7.554650 8.481800 6.744833 2.145881 7.867014 7.089731 1.094045 9.108422 8.439845 9.342957 5.736516 6.795235 7.361966 8.199763 8.105872 9.379094 8.890106 2.517007 2.509542 6.438124 0.000000 10.271614 7.080129 5.441327 3.806925 4.504559 2.691049 3.919460 6.452503 7.418283 8.493263 5.757399 2.156270 6.900089 6.131929 1.092055 8.154225 7.509984 8.402023 5.952192 7.125599 6.999158 8.002166 8.184048 9.254164 9.075843 3.077896 2.513958 5.509439 1.774220 0.000000 9.609959 7.076802 4.732642 3.173666 4.306987 2.747136 2.712913 5.289918 6.299849 7.170532 5.364906 2.159022 6.612732 5.495496 1.091169 7.747290 6.810835 7.814334 4.586328 5.951859 5.957040 7.047139 6.726978 7.984563 7.725862 2.515775 3.076492 4.753941 1.776845 1.776429 0.000000 2.976147 2.846579 5.553948 5.688032 4.541664 6.751129 6.339845 5.766488 4.701500 5.638757 3.396966 8.126780 2.146010 3.873582 8.962884 1.080977 3.409527 2.158356 6.427293 6.479931 4.111948 4.178154 6.314113 5.269755 6.368599 8.227245 8.595501 4.955324 9.987153 9.044132 8.700992 0.000000 2.980558 5.618065 6.148172 5.265189 4.558080 6.626814 4.843474 5.613868 4.619109 4.911576 3.396561 7.751324 3.874305 2.150206 7.903499 3.406014 1.081615 2.154349 5.539317 6.603084 3.603038 5.074357 4.802834 4.561191 5.998158 7.862551 8.617609 2.495229 8.893364 8.003007 7.186917 4.303204 0.000000 C11H15BrClO3PS 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 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.661,-.0392,-.5029;-.21,-1.9939,2.195;2.2477,.9278,1.4563;2.3736,-.1509,-.3494;1.261,-1.3486,-.3042;3.6453,-1.0989,-.179;2.2967,.7162,-1.55;1.474,2.5037,.8543;-.0505,2.4627,.7928;-.628,3.8121,.3532;-.0843,-1.0436,-.362;4.9895,-.5628,-.3741;-.8941,-1.3045,.7467;-.644,-.5066,-1.5191;5.3979,-.6406,-1.833;-2.2559,-1.0141,.7042;-2.0014,-.2086,-1.571;-2.7922,-.4614,-.4536;1.9096,2.7313,-.1191;1.8198,3.2513,1.5729;-.363,1.6865,.0912;-.4491,2.1805,1.772;-.2609,4.0923,-.6387;-1.719,3.7692,.306;-.3545,4.6106,1.0501;5.0266,.4625,.006;5.6204,-1.1857,.2599;.0054,-.2997,-2.3597;6.4299,-.294,-1.9418;5.3388,-1.6707,-2.1907;4.7499,-.0147,-2.4486;-2.875,-1.2151,1.5672;-2.4332,.2182,-2.4662; 0.4356345 0.1294200 0.1224002 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= 536 RedAO= T EigKep= 2.07D-06 NBF= 536 NBsUse= 535 1.00D-06 EigRej= 9.62D-07 NBFU= 535 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= 548 548 548 548 548 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -4428.13919187145 -4428.13919187 1 4.420189301567e+03 -1.505699892860e+04 3.945721918959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323992058 LenY= 11323682366 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 4.8272 256.84 0.0152 0.000 92 96 -0.32612 94 95 0.61446 -4427.96179434 2 Singlet-A 5.0672 244.68 0.0017 0.000 93 97 -0.17110 94 96 -0.14298 94 97 0.65995 3 Singlet-A 5.1937 238.72 0.0184 0.000 93 95 0.50344 93 96 0.23077 93 98 -0.17914 94 95 0.13201 94 96 0.31852 94 98 -0.11275 4 Singlet-A 5.2833 234.67 0.0576 0.000 92 95 0.11524 93 95 -0.42406 93 96 0.32046 94 96 0.43308 5 Singlet-A 5.4354 228.11 0.0757 0.000 92 95 -0.24653 93 96 0.52524 93 98 -0.15433 94 96 -0.33474 6 Singlet-A 5.5210 224.57 0.0056 0.000 93 95 0.18991 93 96 0.20595 93 97 -0.10154 93 98 0.50532 93 100 0.12265 94 98 0.34298 7 Singlet-A 5.6352 220.02 0.0012 0.000 92 97 0.68181 8 Singlet-A 5.8072 213.50 0.0026 0.000 93 97 0.66259 94 97 0.16398 94 98 0.11509 9 Singlet-A 5.8671 211.32 0.0277 0.000 92 95 0.23196 92 96 -0.10807 93 98 -0.34335 94 98 0.53356 10 Singlet-A 5.9571 208.13 0.1301 0.000 88 95 0.18710 92 95 0.50250 92 96 0.22669 92 97 0.10066 93 96 0.13091 94 95 0.13531 94 96 -0.22035 94 98 -0.13363 PT7991S Sun Sep 8 20:45:56 2024 -482.84242 -101.56598 -88.86449 -77.19931 -62.49522 -56.31562 -56.31168 -56.31156 -19.18304 -19.16948 -19.10308 -10.27054 -10.26089 -10.25322 -10.24900 -10.21408 -10.21279 -10.20820 -10.20595 -10.17922 -10.17374 -10.16848 -9.48062 -8.70488 -7.95132 -7.24550 -7.23538 -7.23483 -6.68134 -6.53643 -6.52329 -6.52304 -5.91490 -5.91129 -5.90545 -4.84386 -4.84301 -4.84144 -2.64733 -2.64357 -2.64340 -2.63295 -2.63295 -1.11330 -1.06681 -0.99118 -0.91606 -0.87024 -0.82343 -0.81990 -0.78529 -0.76973 -0.75728 -0.74608 -0.68376 -0.66144 -0.64959 -0.62635 -0.60535 -0.58810 -0.54874 -0.52380 -0.51459 -0.50053 -0.49189 -0.48157 -0.47258 -0.46060 -0.45935 -0.45488 -0.43774 -0.42931 -0.41958 -0.41326 -0.40771 -0.40419 -0.39550 -0.39188 -0.38830 -0.36747 -0.36453 -0.36314 -0.35766 -0.35109 -0.34100 -0.32961 -0.32647 -0.31959 -0.31718 -0.30504 -0.30428 -0.27639 -0.26561 -0.25567 -0.04750 -0.04293 -0.03276 -0.01853 -0.00365 0.00165 0.00568 0.01157 0.01659 0.02132 0.02537 0.03272 0.03495 0.03734 0.03895 0.04191 0.04736 0.04939 0.05566 0.05667 0.06317 0.06749 0.07206 0.07412 0.07629 0.07837 0.08346 0.08613 0.08794 0.09135 0.09608 0.10090 0.10226 0.10515 0.10718 0.11240 0.11643 0.11979 0.12422 0.12752 0.13072 0.13556 0.13790 0.14067 0.14514 0.14652 0.15065 0.15469 0.16174 0.16299 0.16639 0.16937 0.17119 0.17346 0.17635 0.17889 0.17974 0.18387 0.18693 0.19025 0.19094 0.20221 0.20678 0.21060 0.21408 0.21785 0.21851 0.21904 0.22614 0.22738 0.23055 0.23328 0.23629 0.23796 0.24176 0.24437 0.25075 0.25380 0.25499 0.26143 0.26640 0.27177 0.27618 0.28146 0.28366 0.28895 0.29384 0.29630 0.30204 0.30366 0.30957 0.31714 0.31865 0.32812 0.33616 0.33740 0.33938 0.34824 0.35774 0.36137 0.36880 0.37238 0.37446 0.38673 0.39351 0.39763 0.40293 0.40709 0.41479 0.42188 0.42565 0.44020 0.44302 0.44693 0.44931 0.45697 0.46405 0.48140 0.48554 0.48598 0.49516 0.49920 0.50794 0.51328 0.51756 0.53006 0.53163 0.53900 0.54462 0.55929 0.56330 0.56774 0.57872 0.58079 0.58687 0.59141 0.60372 0.60814 0.61789 0.62311 0.62665 0.63266 0.63613 0.64517 0.65100 0.65415 0.66018 0.66192 0.66765 0.66957 0.67914 0.68463 0.68942 0.69232 0.70479 0.71373 0.71731 0.72610 0.73695 0.74338 0.74579 0.75082 0.75638 0.76569 0.77076 0.77657 0.78396 0.79190 0.79712 0.82206 0.83040 0.84180 0.84568 0.84997 0.85811 0.86162 0.86920 0.87696 0.88237 0.89205 0.90730 0.91791 0.92257 0.92685 0.93555 0.95518 0.96567 0.96710 0.97871 0.98926 0.99242 1.00051 1.00514 1.01391 1.03575 1.04126 1.05580 1.06731 1.07111 1.07849 1.08458 1.09737 1.10774 1.12049 1.13594 1.14527 1.15166 1.18780 1.19010 1.20575 1.21266 1.22215 1.22912 1.23983 1.25172 1.26150 1.27327 1.29069 1.30071 1.30680 1.33270 1.35347 1.35975 1.38000 1.41714 1.42949 1.45415 1.45935 1.47168 1.48952 1.50226 1.51724 1.52448 1.54074 1.54227 1.55432 1.55756 1.56279 1.56818 1.58001 1.58624 1.58972 1.59540 1.60260 1.60851 1.62645 1.63542 1.63799 1.65148 1.65568 1.66957 1.68350 1.68393 1.69259 1.70342 1.72262 1.73440 1.74703 1.75878 1.76415 1.78824 1.79540 1.80234 1.81546 1.82446 1.84105 1.85461 1.87167 1.88009 1.89846 1.90946 1.91390 1.92035 1.93188 1.93972 1.94845 1.96677 1.97263 1.99349 2.01259 2.01497 2.02534 2.03308 2.05654 2.06289 2.06473 2.09446 2.10007 2.11746 2.14193 2.15743 2.16552 2.17417 2.19349 2.20580 2.20825 2.26912 2.27279 2.29766 2.30272 2.30987 2.31907 2.32150 2.33692 2.37217 2.38367 2.42476 2.45859 2.46940 2.47786 2.48326 2.50665 2.52357 2.52774 2.54543 2.56125 2.56729 2.57194 2.58430 2.59281 2.60731 2.61493 2.62313 2.62829 2.63889 2.66447 2.66686 2.67611 2.69117 2.71274 2.71796 2.73987 2.75610 2.75847 2.76820 2.79281 2.79456 2.81055 2.82884 2.82892 2.83473 2.85145 2.85527 2.86011 2.87722 2.89142 2.89626 2.90272 2.90659 2.92506 2.95069 2.97915 3.01976 3.05735 3.05872 3.07251 3.08912 3.11145 3.12670 3.17133 3.18542 3.20088 3.23135 3.27188 3.31642 3.33790 3.36048 3.39555 3.44105 3.54236 3.58716 3.61483 3.73835 3.74856 3.79820 3.80377 3.80630 3.81457 3.81569 3.82497 3.84577 3.97253 4.05537 4.12195 4.12807 4.13630 4.15166 4.18962 4.21292 4.22108 4.24239 4.36928 4.56364 4.81256 5.05208 5.06988 5.08825 5.09690 5.15168 5.17763 5.27060 5.44911 5.64850 6.75065 7.28999 7.57467 7.67986 7.73684 7.95772 9.80829 13.97137 14.02526 14.07451 17.36923 17.47171 17.48580 23.49628 23.83054 23.83608 23.87086 23.89824 23.91901 23.96154 23.97708 24.00606 24.05356 24.14385 25.94733 26.23132 26.78581 48.00628 49.89657 49.93271 49.94741 163.40424 189.14859 215.80626 289.77174 289.87915 289.95888 1020.81629 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 Br Cl S P O 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 -0.086382 0.385096 0.125171 0.097578 -0.060929 -0.082835 -0.218643 -0.742785 0.077398 -0.641664 -1.483710 -0.187432 0.853147 -0.099168 -0.425467 -0.052997 -0.450920 0.460394 0.249280 0.191009 0.186205 0.159579 0.147694 0.149633 0.136509 0.176367 0.172862 0.173222 0.142105 0.155414 0.173159 0.167043 0.154068 0.00000 1.3880 1.7306 0.1317 2.2224 -129.4651 -142.3302 -142.5472 -0.2458 -0.0256 3.7243 8.6491 -4.2161 -4.4330 -0.2458 -0.0256 3.7243 12.0671 11.2137 -15.6272 -33.0503 -11.4070 -8.2008 -49.3793 -5.7835 5.9347 11.2766 -6419.8834 -2022.5192 -1299.3141 -105.4842 -40.9142 13.4527 9.2443 76.7774 -16.0093 -1540.2372 -1409.8612 -546.0312 -5.6648 28.0091 -22.7552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Profenofos CONF564 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4428.1391919 RMSD=1.920e-09 PG=C01 [X(C11H15Br1Cl1O3P1S1)] 0 4.2024616658 -1.3779992638 -0.3013848649 0 0.273425247 0.978477678 2.8482363373 0 -2.8530874143 -0.5874275599 1.1468322094 0 -2.4265833106 0.9810967764 -0.1940307147 0 -1.0148868802 1.6692548233 0.2618267464 0 -3.3584069311 2.1897020793 0.2707909318 0 -2.4756568877 0.559426267 -1.6149780374 0 -2.5321996609 -2.0569899991 0.0595844086 0 -1.0722754215 -2.5012516048 0.0316210615 0 -0.8867689766 -3.7554473693 -0.8287343533 0 0.169584203 0.974246101 0.1193733746 0 -4.7686882863 2.2140366718 -0.1069990419 0 0.881818021 0.5936517309 1.2599880358 0 0.6722775936 0.6746925428 -1.1447426138 0 -4.9565023764 2.8745756302 -1.4596610797 0 2.0845187559 -0.0985993027 1.1369955597 0 1.8695324055 -0.0198335584 -1.2791474303 0 2.5604357848 -0.4042022977 -0.1332790369 0 -2.8969467954 -1.8117907594 -0.93832532 0 -3.1731231275 -2.834932523 0.4822768623 0 -0.4559847614 -1.6921397569 -0.3658192855 0 -0.7263723787 -2.6873863805 1.0529267441 0 -1.2007117749 -3.5739067954 -1.860991392 0 0.1625773105 -4.0603497777 -0.8472573013 0 -1.4724712017 -4.5956974403 -0.4427907922 0 -5.1626047719 1.1933678351 -0.0930663245 0 -5.2499879394 2.7773556417 0.6923538533 0 0.0960255837 0.9668368082 -2.0129074803 0 -6.024270619 2.9383103626 -1.6893223589 0 -4.5429977692 3.8852770074 -1.4506958723 0 -4.4622086179 2.2971480694 -2.2425406291 0 2.6277080703 -0.3930162038 2.0239994362 0 2.253864888 -0.2613281053 -2.2609114057 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H15BrClO3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2025,-1.378,-.3014;.2734,.9785,2.8482;-2.8531,-.5874,1.1468;-2.4266,.9811,-.194;-1.0149,1.6693,.2618;-3.3584,2.1897,.2708;-2.4757,.5594,-1.615;-2.5322,-2.057,.0596;-1.0723,-2.5013,.0316;-.8868,-3.7554,-.8287;.1696,.9742,.1194;-4.7687,2.214,-.107;.8818,.5937,1.26;.6723,.6747,-1.1447;-4.9565,2.8746,-1.4597;2.0845,-.0986,1.137;1.8695,-.0198,-1.2791;2.5604,-.4042,-.1333;-2.8969,-1.8118,-.9383;-3.1731,-2.8349,.4823;-.456,-1.6921,-.3658;-.7264,-2.6874,1.0529;-1.2007,-3.5739,-1.861;.1626,-4.0603,-.8473;-1.4725,-4.5957,-.4428;-5.1626,1.1934,-.0931;-5.25,2.7774,.6924;.096,.9668,-2.0129;-6.0243,2.9383,-1.6893;-4.543,3.8853,-1.4507;-4.4622,2.2971,-2.2425;2.6277,-.393,2.024;2.2539,-.2613,-2.2609; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Profenofos CONF564 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 35 32 31 16 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 78.9183361 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 997 A 887 A 887 1312 997 94 94 2262.9899426252 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 -0.0414264272 0.000000 5.559714 0.000000 7.245903 3.888691 0.000000 7.037123 4.067609 2.107152 0.000000 6.068253 2.970932 3.042175 1.635315 0.000000 8.379893 4.615246 2.955545 1.595331 2.400632 0.000000 7.076469 5.258644 3.014187 1.483006 2.624493 2.644461 0.000000 6.778421 4.986198 1.855988 3.050483 4.028404 4.331469 3.106926 0.000000 5.403280 4.674692 2.842131 3.743236 4.177249 5.223854 3.748135 1.526279 0.000000 5.641864 6.105425 4.219671 5.020829 5.534721 6.531673 4.664856 2.526125 1.532198 0.000000 4.687664 2.730841 3.554017 2.615025 1.380689 3.734566 3.190196 4.060985 3.691748 4.938096 0.000000 9.665508 5.973519 3.617986 2.648239 3.811016 1.460209 3.204642 4.824034 5.993048 7.157160 5.096554 0.000000 4.165569 1.743779 3.918835 3.634529 2.398070 4.637391 4.420321 4.485798 3.860802 5.138611 1.397545 6.035108 0.000000 4.169772 4.024332 4.390041 3.255868 2.411248 4.532704 3.184949 4.379631 3.809714 4.707083 1.392990 5.748965 2.415203 0.000000 10.164282 7.036001 4.817014 3.404052 4.466839 2.453044 3.396857 5.701376 6.797842 7.804999 5.690463 1.516997 6.832649 6.051597 0.000000 2.862077 2.714498 4.961754 4.825704 3.673900 5.967585 5.366708 5.129347 4.118245 5.105407 2.419406 7.339091 1.393136 2.792621 8.072074 0.000000 2.871096 4.536461 5.339539 4.542681 3.680692 5.883511 4.396475 5.031645 4.065684 4.664213 2.415342 7.101414 2.792696 1.390629 7.416532 2.426967 0.000000 1.916452 4.003955 5.565832 5.176206 4.151899 6.474899 5.337250 5.357596 4.197785 4.857749 2.771304 7.782797 2.398888 2.398377 8.307469 1.390499 1.392157 0.000000 7.141111 5.672293 2.418444 2.928385 4.135238 4.205574 2.501602 1.090407 2.178435 2.798326 4.276019 4.516836 4.989769 4.354833 5.145444 5.661888 5.103586 5.693191 0.000000 7.558838 5.658494 2.365446 3.946745 4.999429 5.032495 4.050507 1.092999 2.174395 2.791686 5.080869 5.327773 5.366803 5.454518 6.288883 5.963135 6.037862 6.257880 1.772344 0.000000 4.669471 4.241979 3.042138 3.325502 3.464864 4.888560 3.272464 2.150524 1.091987 2.158032 2.781432 5.824484 3.107701 2.735250 6.504309 3.354397 3.006461 3.288107 2.510055 3.067260 0.000000 5.276558 4.202534 2.990244 4.231240 4.437274 5.596904 4.551868 2.155259 1.094240 2.169592 3.883531 6.458304 3.659831 4.253181 7.425801 3.822302 4.392395 4.174101 3.072970 2.516744 1.753986 0.000000 6.037273 6.713726 4.549330 5.002957 5.659649 6.513012 4.332488 2.786128 2.179235 1.094108 5.146382 7.021911 5.607672 4.698053 7.473283 5.644327 4.732481 5.213276 2.614111 3.150777 2.516189 3.082505 0.000000 4.879923 6.249699 5.013164 5.704966 5.953558 7.260200 5.375128 3.478165 2.174414 1.092903 5.126556 8.014567 5.159217 4.771679 8.641366 4.829760 4.407493 4.430226 3.798026 3.794233 2.494558 2.507182 1.767156 0.000000 6.525216 6.704509 4.527608 5.663289 6.321036 7.078672 5.381051 2.796505 2.184474 1.094541 5.834093 7.572997 5.947393 5.733210 8.305268 5.947419 5.727740 5.824841 3.166200 2.616918 3.077307 2.536826 1.768955 1.767364 0.000000 9.713897 6.184486 3.168983 2.746100 4.189986 2.092894 3.152425 4.184156 5.513307 6.581394 5.340916 1.094134 6.222979 5.951546 2.176355 7.463446 7.233920 7.886647 3.857285 4.529488 5.527461 6.004474 6.445856 7.518505 6.874058 0.000000 10.373201 6.196118 4.156134 3.461768 4.398786 2.025125 4.235552 5.581905 6.764137 8.001806 5.740320 1.089928 6.533744 6.547469 2.174110 7.890742 7.899282 8.473883 5.408898 5.987928 6.639171 7.103275 7.953285 8.855534 8.361824 1.770180 0.000000 5.028954 4.864394 4.593143 3.109995 2.627153 4.317845 2.633986 4.510689 4.191976 4.966701 2.133562 5.371539 3.386529 1.082185 5.428958 3.874422 2.158066 3.389110 4.222959 5.600601 3.176125 4.840354 4.724718 5.160986 5.988926 5.602705 6.259096 0.000000 11.186731 8.005708 5.525487 4.360039 5.523713 3.392534 4.272853 6.340841 7.554650 8.481800 6.744833 2.145881 7.867014 7.089731 1.094045 9.108422 8.439845 9.342957 5.736516 6.795235 7.361966 8.199763 8.105872 9.379094 8.890106 2.517007 2.509542 6.438124 0.000000 10.271614 7.080129 5.441327 3.806925 4.504559 2.691049 3.919460 6.452503 7.418283 8.493263 5.757399 2.156270 6.900089 6.131929 1.092055 8.154225 7.509984 8.402023 5.952192 7.125599 6.999158 8.002166 8.184048 9.254164 9.075843 3.077896 2.513958 5.509439 1.774220 0.000000 9.609959 7.076802 4.732642 3.173666 4.306987 2.747136 2.712913 5.289918 6.299849 7.170532 5.364906 2.159022 6.612732 5.495496 1.091169 7.747290 6.810835 7.814334 4.586328 5.951859 5.957040 7.047139 6.726978 7.984563 7.725862 2.515775 3.076492 4.753941 1.776845 1.776429 0.000000 2.976147 2.846579 5.553948 5.688032 4.541664 6.751129 6.339845 5.766488 4.701500 5.638757 3.396966 8.126780 2.146010 3.873582 8.962884 1.080977 3.409527 2.158356 6.427293 6.479931 4.111948 4.178154 6.314113 5.269755 6.368599 8.227245 8.595501 4.955324 9.987153 9.044132 8.700992 0.000000 2.980558 5.618065 6.148172 5.265189 4.558080 6.626814 4.843474 5.613868 4.619109 4.911576 3.396561 7.751324 3.874305 2.150206 7.903499 3.406014 1.081615 2.154349 5.539317 6.603084 3.603038 5.074357 4.802834 4.561191 5.998158 7.862551 8.617609 2.495229 8.893364 8.003007 7.186917 4.303204 0.000000 C11H15BrClO3PS 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 0 358.5116609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;7;4;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nBr0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.661,-.0392,-.5029;-.21,-1.9939,2.195;2.2477,.9278,1.4563;2.3736,-.1509,-.3494;1.261,-1.3486,-.3042;3.6453,-1.0989,-.179;2.2967,.7162,-1.55;1.474,2.5037,.8543;-.0505,2.4627,.7928;-.628,3.8121,.3532;-.0843,-1.0436,-.362;4.9895,-.5628,-.3741;-.8941,-1.3045,.7467;-.644,-.5066,-1.5191;5.3979,-.6406,-1.833;-2.2559,-1.0141,.7042;-2.0014,-.2086,-1.571;-2.7922,-.4614,-.4536;1.9096,2.7313,-.1191;1.8198,3.2513,1.5729;-.363,1.6865,.0912;-.4491,2.1805,1.772;-.2609,4.0923,-.6387;-1.719,3.7692,.306;-.3545,4.6106,1.0501;5.0266,.4625,.006;5.6204,-1.1857,.2599;.0054,-.2997,-2.3597;6.4299,-.294,-1.9418;5.3388,-1.6707,-2.1907;4.7499,-.0147,-2.4486;-2.875,-1.2151,1.5672;-2.4332,.2182,-2.4662; 0.4356345 0.1294200 0.1224002 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= 887 RedAO= T EigKep= 1.00D-06 NBF= 887 NBsUse= 886 1.00D-06 EigRej= 6.29D-07 NBFU= 886 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= 970 970 970 970 970 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -4428.14311143868 -4428.23374666109 -0.090635222412 -4428.23160995420 0.002136706893 -4428.23594986637 -0.004339912168 -4428.23600197099 -0.000052104626 -4428.23602707376 -0.000025102765 -4428.23602897730 -0.000001903541 -4428.23602915878 -0.000000181481 -4428.23602917888 -0.000000020095 -4428.23602918026 -0.000000001382 -4428.23602918092 -0.000000000664 -4428.23602918086 0.000000000058 -4428.23602918 12 4.419895885040e+03 -1.505753473715e+04 3.946454306733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322615718 LenY= 11321620712 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. PT7834.900S Sun Sep 8 21:18:04 2024 -482.83951 -101.56407 -88.86206 -77.18273 -62.49247 -56.31267 -56.30890 -56.30878 -19.18172 -19.16864 -19.09858 -10.26740 -10.25779 -10.25048 -10.24612 -10.21120 -10.20998 -10.20546 -10.20296 -10.17731 -10.17159 -10.16676 -9.47889 -8.70353 -7.94790 -7.24298 -7.23406 -7.23351 -6.66065 -6.53395 -6.52251 -6.52217 -5.91100 -5.90790 -5.90297 -4.82373 -4.82284 -4.82081 -2.64508 -2.64179 -2.64156 -2.63236 -2.63236 -1.10593 -1.06089 -0.98103 -0.91226 -0.86702 -0.81994 -0.81680 -0.78183 -0.76696 -0.75384 -0.74291 -0.67958 -0.65818 -0.64661 -0.62319 -0.60327 -0.58492 -0.54488 -0.52072 -0.51135 -0.49754 -0.48958 -0.47953 -0.46985 -0.45742 -0.45665 -0.45279 -0.43609 -0.42663 -0.41801 -0.41165 -0.40615 -0.40224 -0.39311 -0.39026 -0.38559 -0.36634 -0.36328 -0.36150 -0.35607 -0.34998 -0.33935 -0.32844 -0.32549 -0.31880 -0.31583 -0.30429 -0.30250 -0.27529 -0.26468 -0.25443 -0.04726 -0.04213 -0.03137 -0.01939 -0.00321 0.00039 0.00547 0.01186 0.01533 0.02016 0.02423 0.03146 0.03391 0.03552 0.03592 0.04039 0.04502 0.04811 0.05374 0.05535 0.06166 0.06660 0.07034 0.07229 0.07393 0.07717 0.08209 0.08419 0.08525 0.08914 0.09280 0.09860 0.09920 0.10289 0.10489 0.10934 0.11324 0.11672 0.12104 0.12446 0.12808 0.13230 0.13372 0.13646 0.13964 0.14198 0.14775 0.14922 0.15517 0.15825 0.16184 0.16334 0.16579 0.16692 0.16992 0.17190 0.17522 0.17830 0.18147 0.18472 0.18588 0.19506 0.19791 0.20378 0.20443 0.20716 0.21008 0.21133 0.21618 0.21980 0.22309 0.22413 0.22646 0.22786 0.23151 0.23418 0.23655 0.23774 0.24425 0.24546 0.25245 0.25382 0.25702 0.26476 0.26607 0.27040 0.27334 0.27524 0.27882 0.28207 0.28498 0.28879 0.29297 0.29899 0.30262 0.30326 0.30537 0.31141 0.31200 0.32093 0.32252 0.32459 0.32822 0.33027 0.33184 0.33691 0.34166 0.34235 0.34939 0.35178 0.35585 0.36120 0.36591 0.36779 0.37158 0.37801 0.38252 0.38749 0.39045 0.39293 0.39603 0.40263 0.40369 0.41136 0.41528 0.42102 0.42241 0.42686 0.43647 0.44021 0.44255 0.45011 0.45106 0.46271 0.46555 0.46944 0.47231 0.47848 0.48133 0.48510 0.49129 0.49331 0.49831 0.50286 0.50741 0.50956 0.51323 0.51645 0.52489 0.52565 0.53686 0.54114 0.54694 0.55078 0.55450 0.55588 0.55986 0.56423 0.57264 0.57415 0.57958 0.58403 0.58897 0.59094 0.59416 0.59666 0.60100 0.60248 0.60978 0.61149 0.61331 0.61780 0.62820 0.63045 0.63518 0.63978 0.64640 0.65307 0.65950 0.66232 0.66406 0.66763 0.67625 0.67708 0.68222 0.68914 0.69414 0.70526 0.70917 0.71023 0.71510 0.71914 0.72467 0.72806 0.73270 0.73653 0.74476 0.74643 0.76317 0.76575 0.76860 0.78187 0.78724 0.78908 0.80109 0.80581 0.80819 0.81890 0.82722 0.83044 0.83544 0.84461 0.85159 0.85898 0.86243 0.86493 0.87752 0.88518 0.89186 0.89843 0.90247 0.91374 0.91621 0.92682 0.93549 0.94143 0.94845 0.95326 0.95986 0.96296 0.96923 0.97300 0.98023 0.98517 0.99441 1.00197 1.01246 1.01843 1.02557 1.03107 1.03712 1.03798 1.04683 1.05173 1.05251 1.05622 1.06431 1.07747 1.08013 1.08158 1.08828 1.09624 1.09847 1.10102 1.10680 1.11683 1.12219 1.13049 1.13129 1.13483 1.13816 1.14453 1.15070 1.15491 1.15714 1.16055 1.16264 1.17179 1.17803 1.18241 1.18810 1.19455 1.19776 1.20178 1.20379 1.20851 1.22028 1.22410 1.22680 1.23010 1.23396 1.23707 1.24545 1.24995 1.25296 1.25853 1.26519 1.26643 1.27995 1.28318 1.28424 1.28511 1.29310 1.29964 1.30171 1.30404 1.31425 1.32305 1.32484 1.33556 1.34006 1.34301 1.34691 1.35505 1.35941 1.36736 1.37223 1.37411 1.37861 1.38131 1.39074 1.39284 1.40237 1.40708 1.41196 1.41287 1.42034 1.42854 1.43416 1.44454 1.45083 1.45508 1.46901 1.48213 1.49044 1.49488 1.49841 1.49924 1.50996 1.51205 1.51586 1.51736 1.53257 1.54195 1.54694 1.55883 1.55971 1.57627 1.58647 1.59672 1.61007 1.62084 1.62544 1.63663 1.64339 1.65340 1.65630 1.66540 1.66908 1.67430 1.68132 1.69090 1.69574 1.70120 1.70546 1.71396 1.72302 1.74081 1.75039 1.76416 1.77231 1.77339 1.78278 1.78957 1.80404 1.81669 1.82250 1.83768 1.85171 1.86801 1.87405 1.87965 1.89386 1.90127 1.90430 1.91716 1.92749 1.93230 1.94789 1.95527 1.96707 1.97757 1.98187 1.99380 1.99554 2.01022 2.01632 2.02027 2.02933 2.04239 2.04577 2.05604 2.06523 2.07253 2.08526 2.08711 2.09941 2.10758 2.11425 2.12385 2.13847 2.14033 2.15274 2.15997 2.16590 2.18000 2.18866 2.20487 2.21438 2.22510 2.23620 2.24012 2.25087 2.26326 2.27189 2.28488 2.29538 2.30802 2.31161 2.32401 2.33766 2.35421 2.36323 2.37479 2.39947 2.40563 2.41549 2.43195 2.44076 2.46412 2.47421 2.47974 2.49545 2.52624 2.54329 2.55387 2.56764 2.58090 2.63730 2.65383 2.66052 2.66988 2.68041 2.69149 2.70118 2.71770 2.73878 2.76162 2.77811 2.79353 2.79539 2.81032 2.81756 2.82269 2.84213 2.85992 2.87719 2.88269 2.89125 2.89383 2.89832 2.91579 2.92509 2.93340 2.93788 2.93975 2.95473 2.96094 2.97729 2.99652 3.00882 3.02155 3.04185 3.05639 3.06676 3.07662 3.08236 3.09399 3.10148 3.10709 3.11987 3.13297 3.13624 3.14035 3.14599 3.15723 3.17026 3.17228 3.19285 3.20711 3.21203 3.21395 3.23622 3.24205 3.24718 3.26135 3.26891 3.27398 3.27848 3.29043 3.30014 3.31191 3.32023 3.32214 3.33659 3.35835 3.36860 3.38453 3.38941 3.40560 3.41087 3.42051 3.42799 3.43432 3.44712 3.45650 3.45771 3.49209 3.52415 3.52874 3.53164 3.54738 3.55577 3.56496 3.57451 3.59629 3.60273 3.60898 3.61166 3.62064 3.62489 3.63548 3.63738 3.65528 3.66280 3.66640 3.67148 3.68200 3.69968 3.70829 3.71489 3.72665 3.76465 3.79208 3.81472 3.82772 3.83722 3.84484 3.85999 3.86948 3.87357 3.88881 3.91194 3.92792 3.93579 3.93935 3.95941 4.00051 4.03882 4.05545 4.07356 4.08499 4.09618 4.11544 4.12693 4.13746 4.17883 4.21324 4.23186 4.23496 4.25508 4.27593 4.27630 4.28918 4.29307 4.29722 4.31168 4.31772 4.32136 4.32592 4.34468 4.35305 4.36132 4.36722 4.38081 4.38984 4.41127 4.42207 4.43293 4.44472 4.45536 4.45841 4.47514 4.50154 4.50755 4.51874 4.54380 4.54842 4.55262 4.55524 4.56233 4.56484 4.57840 4.58991 4.60740 4.61087 4.61829 4.64642 4.67979 4.70274 4.71490 4.72409 4.73220 4.76394 4.78431 4.79461 4.82742 4.83486 4.86555 4.90386 4.92457 4.99118 5.01908 5.04477 5.07972 5.09329 5.09998 5.12505 5.14085 5.17104 5.19104 5.20097 5.21643 5.22706 5.23675 5.26593 5.28914 5.29773 5.30287 5.31319 5.34024 5.35223 5.39812 5.40452 5.44272 5.47471 5.48391 5.49446 5.51689 5.53295 5.55062 5.58553 5.59077 5.61065 5.65219 5.68507 5.71420 5.72916 5.74225 5.74730 5.75766 5.76700 5.78112 5.78977 5.81249 5.83712 5.84954 5.86274 5.90674 5.92325 5.92466 5.98541 6.08732 6.18093 6.32747 6.36418 6.48283 6.58725 6.72409 6.95681 7.09657 7.11011 7.12694 7.14941 7.16377 7.18117 7.19377 7.19721 7.20420 7.24995 7.26324 7.27405 7.28086 7.29197 7.33268 7.35302 7.37446 7.38126 7.40114 7.41878 7.42645 7.46003 7.46577 7.54080 7.56141 7.59977 7.61903 7.63144 7.63474 7.69583 7.70109 7.76201 7.79297 7.80005 7.83222 7.83539 7.87856 7.87996 7.90917 7.92029 7.95109 7.97080 8.01298 8.04503 8.06936 8.13246 8.20938 8.21480 8.23052 8.25432 8.26540 8.29949 8.32965 8.34833 8.37255 8.37944 8.40747 8.48210 8.56250 8.69895 8.76164 8.78694 8.95980 9.02166 9.34820 10.09759 14.15925 14.26240 14.31325 14.39701 14.40546 14.42280 14.42960 14.43645 14.44358 14.51357 14.51978 14.55837 14.58851 14.68085 14.80609 14.89599 15.05115 15.12357 17.55231 17.78410 17.93567 23.88403 24.15594 24.21623 24.35999 24.47474 24.50275 24.91056 24.92836 25.33098 25.37782 25.76551 26.22806 27.24412 28.42271 48.20151 50.12857 50.17777 50.24031 164.40597 189.36163 216.11263 289.83045 290.03053 290.354511021 .05694 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 Br Cl S P O 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 -0.141641 -0.510279 -0.393726 0.935899 -0.719487 -0.454853 -0.484933 -0.530417 -0.100401 -0.645727 -0.165900 0.047453 1.604466 0.221472 -0.431831 -0.937503 -0.609125 0.670000 0.224623 0.167752 0.328678 0.173079 0.160748 0.152904 0.150456 0.186045 0.154244 0.159863 0.151387 0.154398 0.177653 0.154678 0.150027 -0.00000 1.4596 1.5058 0.1764 2.1045 -129.8580 -141.1128 -141.9005 -0.6476 0.1917 3.6744 7.7658 -3.4891 -4.2767 -0.6476 0.1917 3.6744 13.1024 8.6608 -15.5650 -31.3550 -13.2741 -7.1688 -47.9483 -5.3809 5.2665 10.5692 -6454.2848 -2016.3864 -1297.3936 -104.5383 -36.9939 10.8343 8.2915 76.4935 -15.6179 -1531.5143 -1405.6563 -545.2640 -5.8747 27.4985 -21.3971 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Profenofos CONF564 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4428.2360292 RMSD=5.894e-09 Dipole=-0.7318434,-0.3613093,-0.1393262 Quadrupole=4.8174341,0.0271257,-4.8445598,-2.3827629,-0.8082934,-1.7698322 PG=C01 [X(C11H15Br1Cl1O3P1S1)] 0 4.2024616658 -1.3779992638 -0.3013848649 0 0.273425247 0.978477678 2.8482363373 0 -2.8530874143 -0.5874275599 1.1468322094 0 -2.4265833106 0.9810967764 -0.1940307147 0 -1.0148868802 1.6692548233 0.2618267464 0 -3.3584069311 2.1897020793 0.2707909318 0 -2.4756568877 0.559426267 -1.6149780374 0 -2.5321996609 -2.0569899991 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2.6277080703 -0.3930162038 2.0239994362 0 2.253864888 -0.2613281053 -2.2609114057