Gaussian 16 GINC-BELVIS5 APULGAR Optimization Pyraclofos CONF434 gas EM64L-G16RevC.01 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 94 94 616 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H18ClN2O3PS)] C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 342.6531609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8952,-1.5578,.7668;3.6189,-.2224,-.8093;2.6246,1.0526,.4979;1.5944,1.9154,-.4058;3.6496,2.2436,.7458;2.0375,.3658,1.6622;-1.5551,.4293,-.763;-1.196,.4718,-2.0444;3.0958,-1.8565,-.1759;1.7046,-2.2699,-.6176;.4205,1.3225,-.7606;-2.8171,-.072,-.3999;-.6059,.9372,.06;.0044,1.0046,-2.0638;1.3763,-3.6814,-.151;4.8098,2.0167,1.5573;-3.0437,-.5467,.8857;-3.8464,-.0828,-1.3332;-4.3005,-1.0016,1.2475;-5.098,-.5494,-.9752;5.657,3.2651,1.5325;-5.3255,-.9983,.3165;3.1862,-1.8555,.9093;3.8489,-2.5423,-.5696;.9735,-1.5689,-.212;1.6295,-2.2037,-1.7048;-.7198,1.013,1.1269;1.427,-3.7624,.9357;2.0674,-4.4144,-.5703;.37,-3.9674,-.4557;.534,1.1491,-2.9918;5.3707,1.1626,1.1651;4.5003,1.775,2.577;-2.2439,-.5854,1.613;-3.6649,.2763,-2.3357;-4.4744,-1.3679,2.2495;-5.8996,-.5524,-1.7005;5.9854,3.502,.5211;5.1134,4.1218,1.9292;6.5433,3.1145,2.1486; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6070285/Gau-1199122.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6070285/" chk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF434/opt #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 Pyraclofos CONF434 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7262 2.0792 1.8289 1.6193 1.5908 1.4738 1.3622 1.4339 1.3315 1.4056 1.355 1.3135 1.517 1.089 1.092 1.5225 1.0911 1.0918 1.3694 1.4045 1.3891 1.3894 1.0757 1.0782 1.0909 1.0913 1.0896 1.5089 1.0945 1.0927 1.3847 1.0818 1.383 1.0802 1.3847 1.081 1.3863 1.081 1.0894 1.0894 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 101.1499 106.2687 104.4136 113.6652 95.6231 115.8367 118.8438 117.493 119.4141 120.1362 112.5583 127.2835 105.8779 113.8893 108.6952 103.8263 111.5017 110.8774 107.6114 111.1758 109.3412 109.6651 109.7063 110.2742 106.5656 127.7611 126.5521 105.6752 120.4909 119.6274 119.8801 105.4637 123.6847 130.8319 110.4223 121.0616 128.5159 111.3509 111.62 110.9077 107.6632 107.5752 107.5294 108.3064 109.5968 109.5063 110.6097 110.9417 107.8694 120.1441 120.9227 118.9235 119.9468 119.7605 120.2925 119.6963 119.9695 120.3304 119.9294 119.8941 120.1728 111.3716 111.3704 109.4494 108.5156 108.0431 107.9727 119.801 119.8136 120.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 19 -117.3816 142.2259 11.1949 79.2877 -45.6774 -160.0221 80.0024 -173.1822 -47.2896 -72.7297 178.8522 55.1991 65.5592 -115.857 175.4219 54.6683 -63.4741 178.8251 0.4099 157.9872 -22.4755 -23.8524 155.6849 -0.1286 178.414 -178.406 0.1367 -0.5234 179.6414 175.4264 -63.2936 53.214 -61.1192 60.1607 176.6683 58.7681 -179.9519 -63.4444 59.2597 -61.0957 179.0213 -61.8063 177.8383 57.9554 -178.8816 60.763 -59.1199 178.6301 0.2329 -0.1883 -178.5856 -178.3834 1.4361 0.4538 -179.7267 178.0535 -3.0896 -1.4827 177.3742 -178.6909 1.1609 0.8492 -179.299 -60.8737 60.4126 179.7253 59.2489 -179.4648 -60.1521 178.9145 -59.7992 59.5135 0.8851 -179.8299 -177.9946 1.2904 0.3745 179.6711 -179.4765 -0.1798 -179.7096 0.3455 1.0081 -178.9369 179.0783 -0.9768 -0.2164 179.7286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 981 638 2258.5719143374 40 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= 616 RedAO= T EigKep= 1.24D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 9.27D-07 NBFU= 615 Berny optimization. local minimum Step number 19 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00240 0.00443 0.00466 0.00598 0.00652 0.01316 0.01599 0.01736 0.02023 0.02090 0.02214 0.02236 0.02263 0.02273 0.02279 0.02283 0.02288 0.02292 0.02297 0.02346 0.02476 0.03005 0.03340 0.03776 0.04942 0.05091 0.05238 0.05360 0.05509 0.05542 0.05616 0.05630 0.05760 0.05895 0.08291 0.11065 0.11743 0.12177 0.12799 0.13522 0.13711 0.14481 0.15512 0.15605 0.15804 0.15992 0.15998 0.15999 0.16000 0.16001 0.16005 0.16007 0.16046 0.16078 0.16148 0.19240 0.21025 0.21501 0.21965 0.22007 0.22078 0.23032 0.23185 0.23473 0.23985 0.24594 0.24877 0.24984 0.25001 0.25226 0.25720 0.26115 0.29945 0.30525 0.31263 0.31760 0.32904 0.34084 0.34428 0.34478 0.34618 0.34671 0.34692 0.34748 0.34853 0.34874 0.34879 0.34986 0.35204 0.35664 0.35855 0.35878 0.35964 0.36032 0.36274 0.36596 0.42048 0.42865 0.43572 0.43832 0.45549 0.47629 0.47982 0.48151 0.48817 0.49867 0.50737 0.52187 0.53375 0.54144 0.57297 0.63972 0.85347 -2.91316956e-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 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.32164 3.98998 3.50945 3.08543 3.01825 2.80302 2.60394 2.75494 2.56383 2.67963 2.58133 2.50820 2.88420 2.06068 2.06513 2.89552 2.06254 2.06762 2.60274 2.66242 2.63830 2.63818 2.03189 2.03839 2.06825 2.06828 2.06526 2.85920 2.06809 2.06505 2.62949 2.04585 2.62652 2.04343 2.62844 2.04497 2.63141 2.04519 2.06321 2.06308 2.06631 1.75140 1.88335 1.83362 1.97389 1.68200 2.00096 2.06056 2.05607 2.08754 2.10071 1.95898 2.22281 1.84076 1.98898 1.87038 1.81349 1.94813 1.94203 1.89347 1.94499 1.90605 1.91362 1.91336 1.92517 1.85858 2.23017 2.19988 1.85314 2.09726 2.08822 2.09766 1.84196 2.16552 2.27565 1.92985 2.11185 2.24147 1.93762 1.94679 1.93291 1.88028 1.88183 1.88182 1.87242 1.89435 1.89298 1.94781 1.95462 1.89990 2.09413 2.10463 2.08418 2.09187 2.08289 2.10842 2.08484 2.10079 2.09743 2.08783 2.10020 2.09513 1.93129 1.93024 1.91338 1.89663 1.89566 1.89591 2.08616 2.08713 2.10989 -1.92115 2.58200 0.31107 1.53164 -0.63264 -2.63510 1.28083 -3.11551 -0.93575 -1.38385 2.97050 0.83515 0.96596 -2.17486 -3.12939 1.04668 -1.01490 -3.09361 0.01132 2.66828 -0.46210 -0.43062 2.72218 -0.01376 3.13751 3.08804 -0.04387 -0.00426 3.13146 -3.12449 -1.00805 1.02222 -1.00272 1.11372 -3.13920 1.11530 -3.05144 -1.02117 1.04366 -1.05358 3.13361 -1.06851 3.11743 1.02144 -3.10971 1.07623 -1.01976 -3.13063 0.00044 0.01032 3.14138 3.13704 0.00187 -0.00392 -3.13909 3.13434 -0.03096 -0.01852 3.09936 3.13715 0.00136 0.00677 -3.12902 -1.05435 1.04825 3.13837 1.01859 3.12119 -1.07187 -3.12954 -1.02694 1.06318 0.01586 3.14044 -3.10230 0.02228 0.00744 3.14102 -3.14004 -0.00646 3.13560 -0.00160 0.01100 -3.12621 3.13589 -0.01009 0.00229 3.13949 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 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0.00006 -0.00010 -0.00011 -0.00012 0.00004 0.00003 0.00006 -0.00007 -0.00007 -0.00007 -0.00010 -0.00012 0.00001 0.00002 0.00001 0.00003 0.00004 -0.00007 -0.00008 -0.00007 -0.00008 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00005 0.00004 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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0.00007 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.32166 3.99001 3.50946 3.08542 3.01826 2.80302 2.60394 2.75490 2.56382 2.67962 2.58133 2.50820 2.88419 2.06067 2.06512 2.89552 2.06254 2.06762 2.60273 2.66240 2.63830 2.63817 2.03189 2.03839 2.06824 2.06827 2.06526 2.85922 2.06809 2.06504 2.62949 2.04585 2.62651 2.04343 2.62843 2.04497 2.63139 2.04519 2.06321 2.06307 2.06630 1.75140 1.88335 1.83361 1.97388 1.68199 2.00096 2.06059 2.05607 2.08755 2.10072 1.95898 2.22281 1.84076 1.98900 1.87038 1.81345 1.94813 1.94203 1.89350 1.94498 1.90605 1.91361 1.91336 1.92517 1.85859 2.23017 2.19987 1.85315 2.09725 2.08821 2.09766 1.84196 2.16550 2.27567 1.92984 2.11185 2.24148 1.93762 1.94679 1.93291 1.88029 1.88184 1.88182 1.87242 1.89435 1.89300 1.94780 1.95461 1.89990 2.09412 2.10463 2.08419 2.09187 2.08288 2.10842 2.08483 2.10080 2.09743 2.08781 2.10021 2.09513 1.93128 1.93023 1.91339 1.89662 1.89566 1.89592 2.08614 2.08712 2.10991 -1.92111 2.58206 0.31110 1.53153 -0.63276 -2.63523 1.28088 -3.11548 -0.93569 -1.38389 2.97045 0.83510 0.96585 -2.17499 -3.12934 1.04673 -1.01485 -3.09358 0.01136 2.66821 -0.46218 -0.43069 2.72210 -0.01379 3.13748 3.08801 -0.04391 -0.00428 3.13145 -3.12446 -1.00803 1.02225 -1.00267 1.11376 -3.13915 1.11538 -3.05138 -1.02110 1.04366 -1.05358 3.13362 -1.06850 3.11744 1.02145 -3.10971 1.07623 -1.01976 -3.13063 0.00044 0.01034 3.14141 3.13705 0.00187 -0.00392 -3.13910 3.13434 -0.03096 -0.01852 3.09937 3.13715 0.00136 0.00677 -3.12903 -1.05432 1.04827 3.13840 1.01862 3.12121 -1.07185 -3.12953 -1.02694 1.06319 0.01587 3.14044 -3.10230 0.02227 0.00745 3.14102 -3.14003 -0.00646 3.13559 -0.00161 0.01099 -3.12622 3.13590 -0.01009 0.00230 3.13950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000562 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.291285e-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 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7577 2.1114 1.8571 1.6327 1.5972 1.4833 1.3779 1.4579 1.3567 1.418 1.366 1.3273 1.5263 1.0905 1.0928 1.5322 1.0914 1.0941 1.3773 1.4089 1.3961 1.3961 1.0752 1.0787 1.0945 1.0945 1.0929 1.513 1.0944 1.0928 1.3915 1.0826 1.3899 1.0813 1.3909 1.0822 1.3925 1.0823 1.0918 1.0917 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 100.3481 107.9078 105.0585 113.0956 96.3716 114.6467 118.0612 117.804 119.6072 120.3621 112.2414 127.3579 105.4675 113.9604 107.1647 103.9053 111.6199 111.2699 108.4881 111.4399 109.2084 109.6421 109.6275 110.3041 106.4886 127.7794 126.0437 106.1769 120.164 119.6459 120.1869 105.5367 124.0753 130.3852 110.572 121.0002 128.4268 111.0177 111.543 110.7475 107.7323 107.8211 107.8205 107.2819 108.538 108.4598 111.6011 111.9914 108.8564 119.9847 120.5866 119.415 119.8553 119.3405 120.8033 119.4525 120.3665 120.1738 119.6236 120.3327 120.0421 110.6549 110.5947 109.6284 108.6686 108.6131 108.6279 119.5279 119.584 120.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 -110.0741 147.9376 17.8228 87.7565 -36.2476 -150.9799 73.3864 -178.5054 -53.6142 -79.2887 170.1969 47.8503 55.3454 -124.6104 -179.3009 59.9702 -58.1495 -177.2508 0.6489 152.881 -26.4765 -24.6729 155.9695 -0.7882 179.7662 176.9317 -2.5139 -0.2441 179.4193 -179.02 -57.7571 58.5688 -57.4516 63.8114 -179.8628 63.9022 -174.8348 -58.509 59.7972 -60.3659 179.5424 -61.2213 178.6157 58.5239 -178.1734 61.6636 -58.4282 -179.3718 0.0252 0.591 179.9881 179.739 0.1073 -0.2247 -179.8564 179.5847 -1.7739 -1.0613 177.5802 179.7454 0.0779 0.388 -179.2795 -60.4099 60.0604 179.8155 58.3607 178.831 -61.4138 -179.3095 -58.8393 60.9159 0.909 179.9338 -177.7485 1.2764 0.4265 179.9674 -179.911 -0.3702 179.6568 -0.0918 0.6301 -179.1185 179.6733 -0.5782 0.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0420334082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 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3.073889 2.513622 8.807747 10.507956 11.176718 12.581117 1.773978 0.000000 14.324286 5.528418 4.758089 5.732905 3.349285 5.254791 9.066543 9.269563 6.762764 8.046567 7.064990 10.249240 7.789322 8.134034 9.138995 2.143914 10.329803 11.479558 11.618946 12.651871 1.093445 12.706680 6.431709 7.075359 7.946443 8.502435 7.620301 8.942731 9.456571 10.052884 8.237386 2.511240 2.512942 9.505811 11.590974 11.859114 13.604591 1.774751 1.774858 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8617,.278,-1.0292;3.1826,1.2738,1.0644;2.9183,-.2527,-.3702;2.19,-1.5142,.3674;4.3537,-.9376,-.5165;2.2409,.2182,-1.6029;-1.3058,-1.0698,.6153;-1.0294,-1.3628,1.9108;1.9574,2.5262,.4484;.5461,2.3345,.9972;.8536,-1.3915,.6803;-2.6286,-.7462,.22;-.1874,-1.0877,-.1688;.2828,-1.5563,1.9579;-.4207,3.3815,.4343;5.3789,-.295,-1.3298;-2.8489,.0711,-.8903;-3.7088,-1.238,.955;-4.1486,.3792,-1.28;-5.007,-.9192,.5746;6.6053,-1.1801,-1.289;-5.2192,-.1175,-.544;1.974,2.4838,-.6411;2.379,3.4836,.7645;.1936,1.3341,.7399;.5664,2.3851,2.09;-.1888,-.8866,-1.225;-.4744,3.3196,-.6571;-.1092,4.3977,.6956;-1.4287,3.229,.8281;.7758,-1.798,2.8863;5.5832,.696,-.9129;4.9922,-.1782,-2.3452;-2.0155,.4878,-1.4416;-3.5221,-1.8602,1.8195;-4.3265,1.0129,-2.139;-5.8501,-1.2967,1.1385;6.9658,-1.2918,-.2644;6.378,-2.1701,-1.6892;7.4007,-.7338,-1.8921; 0.4974335 0.0917327 0.0876770 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= 617 617 617 617 617 MxSgAt= 40 MxSgA2= 40. 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= 616 RedAO= T EigKep= 1.21D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.59D-07 NBFU= 615 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= 621 621 621 621 621 MxSgAt= 40 MxSgA2= 40. 1 9.95500719e-01 4.59548951e-01 -3.27134244e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013272264 -0.004942941 0.003805930 0.007973116 -0.000557305 -0.008435919 0.002636107 0.002450106 -0.003063224 0.003440438 0.007370992 0.001684680 -0.002573571 0.005270835 -0.001472008 -0.003576742 -0.003244164 0.007934927 -0.006868049 -0.003033722 0.009146766 -0.006263421 -0.004637251 -0.018303912 0.001067243 -0.004930089 0.002325296 -0.003060985 0.000594080 -0.000900927 -0.003734577 -0.001442489 -0.003949091 -0.002976484 -0.000901020 0.001459767 0.001301523 0.003222817 0.012107268 0.012370075 0.005424887 -0.007252986 -0.001695770 -0.003071038 0.000752764 0.009483973 -0.001581704 0.007264519 0.003665168 -0.000704611 0.004724033 -0.000748141 0.001592125 -0.005445480 0.000412243 -0.001582450 0.005351420 -0.003341253 0.000328240 -0.004374372 0.001740139 0.002725038 0.000022287 0.005652178 0.002011069 -0.001793814 -0.000518162 0.001120969 0.001258892 0.000915560 -0.000449570 -0.000991748 -0.000613379 0.001492932 0.000649653 0.000044897 0.000039635 -0.001689617 0.000913528 -0.000307759 -0.000532591 0.000142860 0.000129105 0.002341778 0.001673502 -0.001371525 -0.000977246 -0.002197568 -0.000619191 -0.000690543 0.000678135 0.000141979 -0.000150299 -0.000550837 -0.000569464 -0.001287184 -0.001906691 -0.000047363 0.000579475 0.000881076 0.000328286 0.000062259 0.000940486 0.000413070 -0.000338744 -0.000658832 -0.000464619 0.000836205 -0.001162145 -0.000219620 -0.000391317 -0.000381764 -0.000198928 -0.002092892 -0.001906779 0.000890459 0.000289273 0.002075168 -0.000669802 0.001536720 0.018303912 0.004055975 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2079.65959488329 -2079.65959591917 -0.000001035873 -2079.65959591965 -0.000000000482 -2079.65959593093 -0.000000011287 -2079.65959593102 -0.000000000082 -2079.65959593122 -0.000000000202 -2079.65959593113 0.000000000085 -2079.65959593111 0.000000000021 -2079.65959593 8 2.073876257009e+03 -9.432377328451e+03 3.014421342284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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) PT144044.800S 2024-02-14T12:59:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.377747 0.173208 -0.179429 -0.120763 -0.037210 -0.205828 0.431453 -0.063322 -0.690434 0.039173 0.050814 -0.654924 0.117131 -0.371346 -0.632487 -0.134255 0.386668 -0.120613 -0.802563 -0.657059 -0.487099 0.684384 0.241425 0.188577 0.193715 0.164083 0.146739 0.145722 0.134848 0.148363 0.136923 0.170442 0.182662 0.132548 0.156257 0.149253 0.149640 0.152457 0.156437 0.146665 -0.00000 -101.56138 -88.86439 -77.19747 -19.18220 -19.16978 -19.10293 -14.41731 -14.34861 -10.25012 -10.24838 -10.24715 -10.24474 -10.22274 -10.21420 -10.20842 -10.20522 -10.20427 -10.20275 -10.19970 -10.17900 -10.17889 -10.16943 -9.47592 -7.95114 -7.24052 -7.23074 -7.23043 -6.67973 -5.91472 -5.91114 -5.90531 -4.84215 -4.84142 -4.83987 -1.11098 -1.07754 -1.06235 -0.99016 -0.91296 -0.88049 -0.83451 -0.82261 -0.80853 -0.78626 -0.77862 -0.75700 -0.74172 -0.68719 -0.66250 -0.65161 -0.64550 -0.62187 -0.60381 -0.59739 -0.58337 -0.56423 -0.53868 -0.51295 -0.50658 -0.50216 -0.49419 -0.48741 -0.48054 -0.46894 -0.46330 -0.45443 -0.45190 -0.44479 -0.43852 -0.43254 -0.42707 -0.41616 -0.41016 -0.40591 -0.40120 -0.39952 -0.38833 -0.38398 -0.37021 -0.36624 -0.36241 -0.35185 -0.34998 -0.34261 -0.32642 -0.32510 -0.32144 -0.31072 -0.30530 -0.29629 -0.28444 -0.26897 -0.26169 -0.23935 -0.05220 -0.04067 -0.01972 -0.00554 -0.00175 0.00159 0.00602 0.00896 0.01509 0.01611 0.02005 0.02248 0.03026 0.03204 0.03618 0.03807 0.03910 0.04730 0.04831 0.05006 0.05591 0.05821 0.05980 0.06345 0.06720 0.06820 0.07035 0.07495 0.07604 0.07948 0.08625 0.08794 0.09134 0.09274 0.09694 0.09960 0.10640 0.10880 0.11047 0.11323 0.11648 0.12060 0.12209 0.12660 0.12798 0.12930 0.13299 0.13468 0.14090 0.14280 0.14325 0.14651 0.15248 0.15264 0.15480 0.15659 0.16006 0.16349 0.16540 0.16916 0.17113 0.17309 0.17823 0.18299 0.18357 0.18498 0.18991 0.19027 0.19452 0.19616 0.19953 0.20251 0.20478 0.20812 0.21106 0.21313 0.21720 0.21851 0.21983 0.22372 0.22556 0.22721 0.22861 0.23267 0.23712 0.23978 0.24368 0.24424 0.24826 0.25165 0.25489 0.25648 0.25821 0.25992 0.26710 0.26905 0.27235 0.27492 0.27948 0.28526 0.28861 0.29673 0.29840 0.30464 0.30553 0.31115 0.31272 0.31601 0.32171 0.32507 0.32797 0.32888 0.33248 0.33948 0.34484 0.35223 0.35330 0.35624 0.36236 0.36715 0.37527 0.37899 0.38695 0.38839 0.38898 0.39523 0.39940 0.40246 0.41307 0.41976 0.42378 0.43179 0.43870 0.44356 0.44779 0.45226 0.45316 0.46031 0.46376 0.46874 0.47793 0.48149 0.48979 0.49354 0.49974 0.50971 0.51758 0.52723 0.52768 0.53083 0.54036 0.54707 0.54811 0.55137 0.55934 0.57505 0.57693 0.58473 0.58852 0.59679 0.60537 0.60869 0.61555 0.61777 0.62367 0.63422 0.63590 0.64057 0.64532 0.65418 0.66263 0.66640 0.66704 0.67118 0.67723 0.67942 0.68410 0.68958 0.69496 0.69717 0.70493 0.70830 0.71535 0.72284 0.72793 0.73136 0.74019 0.74296 0.75447 0.75543 0.76697 0.77040 0.77309 0.78824 0.78942 0.79735 0.80620 0.81910 0.82125 0.83344 0.83820 0.84378 0.84926 0.85244 0.85822 0.86130 0.86666 0.87076 0.87392 0.87716 0.88556 0.89320 0.90228 0.90746 0.91640 0.92884 0.93078 0.93697 0.94163 0.95463 0.95588 0.96579 0.97481 0.97710 0.98281 0.99018 1.00133 1.00779 1.01559 1.02575 1.03865 1.04516 1.04781 1.05892 1.06382 1.06492 1.07564 1.08266 1.08864 1.09421 1.11207 1.12485 1.12747 1.14042 1.15155 1.16956 1.17456 1.18863 1.19242 1.20399 1.20817 1.21378 1.23527 1.23990 1.24830 1.26962 1.28024 1.28636 1.28779 1.29092 1.29507 1.31316 1.32938 1.35315 1.36223 1.37733 1.38742 1.42529 1.43586 1.44579 1.46100 1.47547 1.48938 1.49468 1.49724 1.50362 1.51102 1.52061 1.53216 1.54424 1.54662 1.55070 1.56174 1.56965 1.58325 1.59076 1.59310 1.60061 1.60423 1.60939 1.61973 1.62079 1.62953 1.63123 1.63685 1.64449 1.66560 1.66733 1.67892 1.68791 1.68833 1.69230 1.70633 1.71104 1.71813 1.72488 1.73514 1.73744 1.74824 1.75063 1.76204 1.77326 1.78291 1.79159 1.79648 1.81572 1.82756 1.83505 1.84366 1.85218 1.86417 1.87328 1.89158 1.89729 1.90921 1.91550 1.92033 1.93402 1.94872 1.95551 1.97048 1.97283 1.98362 1.99366 2.00378 2.01258 2.02440 2.04405 2.05125 2.05391 2.06064 2.07455 2.07741 2.08599 2.09445 2.09988 2.10811 2.13516 2.15139 2.16243 2.17544 2.20085 2.22163 2.22751 2.24610 2.25861 2.27996 2.29365 2.31200 2.31902 2.32853 2.33426 2.34409 2.35590 2.36789 2.39303 2.40375 2.42246 2.44319 2.45105 2.45748 2.47499 2.48492 2.50779 2.52573 2.53007 2.53949 2.54051 2.55761 2.56499 2.56649 2.57738 2.60472 2.60647 2.61252 2.61687 2.62470 2.63214 2.63885 2.65242 2.66366 2.66520 2.67498 2.68946 2.70703 2.71698 2.72952 2.73401 2.73605 2.74969 2.76666 2.77241 2.77662 2.78259 2.78971 2.80465 2.81419 2.82371 2.83696 2.85400 2.85440 2.85817 2.86248 2.88427 2.88909 2.89244 2.89897 2.90238 2.91232 2.92259 2.93085 2.93713 2.95516 2.98041 3.00032 3.01945 3.04478 3.06087 3.06739 3.07772 3.08648 3.09114 3.13198 3.17293 3.17809 3.20137 3.21474 3.22613 3.24329 3.28667 3.33281 3.34387 3.35997 3.37327 3.40687 3.44843 3.48428 3.54322 3.58942 3.59633 3.61099 3.70486 3.73169 3.74193 3.76677 3.78914 3.80268 3.80478 3.80582 3.81533 3.84458 3.87993 3.92659 3.97790 3.98438 4.01562 4.12358 4.13684 4.14174 4.17737 4.20401 4.21799 4.23937 4.24383 4.59419 4.83063 5.01106 5.07559 5.08066 5.09974 5.10453 5.14436 5.18210 5.27161 5.44537 5.46330 5.69389 7.30559 7.94679 9.77384 13.95841 14.00745 14.08793 17.36377 17.46203 17.47884 23.56345 23.77021 23.83691 23.84015 23.89928 23.90858 23.94454 23.96006 23.99698 24.00586 24.02386 24.08498 24.12784 24.16279 25.82624 26.11254 26.59911 35.53814 35.57004 49.89229 49.93410 49.95694 163.42538 189.13470 215.76438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.387582 0.129951 0.008804 -0.121157 -0.073621 -0.256700 0.472379 -0.088520 -0.662493 0.046187 0.089802 -0.773604 -0.041194 -0.302456 -0.664640 -0.156524 0.435672 -0.061749 -0.908910 -0.685767 -0.472013 0.742118 0.244108 0.191080 0.205310 0.153900 0.163609 0.149577 0.139052 0.154759 0.138418 0.173434 0.186867 0.135185 0.155676 0.152513 0.153309 0.154021 0.157677 0.148354 -0.00000 8.82753798e-01 6.41279206e-01 -1.71827852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2437 1.6300 -0.4367 2.8075 -145.6055 -150.3327 -153.9229 4.1058 -5.5437 -0.4238 4.3482 -0.3790 -3.9692 4.1058 -5.5437 -0.4238 223.4500 19.3405 -8.4664 12.1251 -16.6196 -20.8333 13.4337 -4.9587 3.6270 15.1425 -12638.7145 -1909.1336 -1178.2934 24.3356 -474.1245 14.8411 19.4566 22.1376 -18.4854 -2498.7699 -2292.8841 -498.5450 -53.4148 -4.0500 -42.3599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2079.6595959 4.886E-9 4.013E-6 3.8803851,-1.5421712,-2.3382139,-1.0700201,4.7861194,0.7218487 C01 [X(C14H18Cl1N2O3P1S1)] 1.0144077 -0.3178149 0.2999812 -0.000004614 -0.000003844 0.000001894 0.000004664 -0.000005235 -0.000004510 -0.000008045 0.000012383 0.000004863 0.000005609 -0.000005139 -0.000000619 0.000010087 -0.000000396 0.000004073 -0.000002661 -0.000004408 -0.000001484 -0.000002085 -0.000002438 -0.000001983 0.000001070 0.000002754 0.000008067 -0.000004455 -0.000002025 0.000005077 0.000002924 0.000000927 -0.000000801 -0.000008365 -0.000004837 -0.000003538 0.000000580 -0.000001051 -0.000002011 0.000006235 0.000002350 -0.000004839 0.000002769 -0.000000343 0.000007357 0.000000369 -0.000000897 0.000003501 -0.000014586 -0.000000427 -0.000009223 -0.000000277 -0.000000392 -0.000002137 0.000002135 -0.000000483 0.000003194 -0.000004519 -0.000002671 0.000001018 -0.000005130 -0.000004541 0.000003385 0.000005755 0.000004353 0.000002850 0.000016943 0.000009548 -0.000006043 -0.000001582 0.000000631 -0.000003386 0.000001705 0.000002872 -0.000002919 -0.000001159 0.000001426 0.000000814 0.000000750 0.000000069 0.000001941 -0.000002707 -0.000000537 0.000000146 0.000001128 0.000000452 -0.000002362 -0.000000752 0.000001649 -0.000000442 0.000001334 -0.000000589 -0.000000164 -0.000001056 -0.000000459 -0.000000552 0.000000478 0.000001229 0.000000519 0.000001711 0.000000540 0.000000096 -0.000000152 0.000000285 -0.000000319 0.000000499 -0.000000451 0.000000882 -0.000000577 0.000000114 -0.000000868 0.000000654 -0.000000963 0.000001569 -0.000001788 0.000000190 0.000000341 -0.000000550 -0.000000807 -0.000000910 -0.000002338 0.000001161 -0.000002475 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4789,-2.2701,.7032;3.5524,-.3655,-.7138;2.7191,1.153,.4936;1.7177,2.0433,-.4394;3.8669,2.2559,.6243;2.105,.634,1.74;-1.4511,.5265,-.8098;-1.1596,.7478,-2.1163;2.7049,-1.8581,-.0048;1.3555,-2.1682,-.647;.5118,1.4845,-.8031;-2.6476,-.1415,-.4455;-.4633,.9707,.0227;.0345,1.3272,-2.1193;.6974,-3.3933,-.0038;4.9597,2.05,1.567;-2.7134,-.8615,.7488;-3.755,-.0864,-1.2939;-3.8922,-1.5084,1.1068;-4.9283,-.744,-.9437;5.8661,3.258,1.4754;-4.9917,-1.446,.2572;2.6107,-1.6949,1.0693;3.4186,-2.6689,-.1708;.7,-1.302,-.5412;1.4876,-2.3283,-1.7213;-.4994,.8945,1.0946;.5303,-3.2329,1.0659;1.3189,-4.2875,-.1136;-.2709,-3.6002,-.4663;.5143,1.606,-3.0443;5.4858,1.1299,1.2942;4.536,1.9312,2.5673;-1.8467,-.9409,1.3926;-3.6851,.4655,-2.2212;-3.9497,-2.0691,2.0305;-5.7915,-.7061,-1.5954;6.2672,3.3628,.4653;5.3199,4.1681,1.7307;6.7009,3.1445,2.1724; Gaussian 16 GINC-BELVIS5 APULGAR Optimization Pyraclofos CONF434 gas EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4789,-2.2701,.7032;3.5524,-.3655,-.7138;2.7191,1.153,.4936;1.7177,2.0433,-.4394;3.8669,2.2559,.6243;2.105,.634,1.74;-1.4511,.5265,-.8098;-1.1596,.7478,-2.1163;2.7049,-1.8581,-.0048;1.3555,-2.1682,-.647;.5118,1.4845,-.8031;-2.6476,-.1415,-.4455;-.4633,.9707,.0227;.0345,1.3272,-2.1193;.6974,-3.3933,-.0038;4.9597,2.05,1.567;-2.7134,-.8615,.7488;-3.755,-.0864,-1.2939;-3.8922,-1.5084,1.1068;-4.9283,-.744,-.9437;5.8661,3.258,1.4754;-4.9917,-1.446,.2572;2.6107,-1.6949,1.0693;3.4186,-2.6689,-.1708;.7,-1.302,-.5412;1.4876,-2.3283,-1.7213;-.4994,.8945,1.0946;.5303,-3.2329,1.0659;1.3189,-4.2875,-.1136;-.2709,-3.6002,-.4663;.5143,1.606,-3.0443;5.4858,1.1299,1.2942;4.536,1.9312,2.5673;-1.8467,-.9409,1.3926;-3.6851,.4655,-2.2212;-3.9497,-2.0691,2.0305;-5.7915,-.7061,-1.5954;6.2672,3.3628,.4653;5.3199,4.1681,1.7307;6.7009,3.1445,2.1724; Optimization Pyraclofos CONF434 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF434/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7577 2.1114 1.8571 1.6327 1.5972 1.4833 1.3779 1.4579 1.3567 1.418 1.366 1.3273 1.5263 1.0905 1.0928 1.5322 1.0914 1.0941 1.3773 1.4089 1.3961 1.3961 1.0752 1.0787 1.0945 1.0945 1.0929 1.513 1.0944 1.0928 1.3915 1.0826 1.3899 1.0813 1.3909 1.0822 1.3925 1.0823 1.0918 1.0917 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 100.3481 107.9078 105.0585 113.0956 96.3716 114.6467 118.0612 117.804 119.6072 120.3621 112.2414 127.3579 105.4675 113.9604 107.1647 103.9053 111.6199 111.2699 108.4881 111.4399 109.2084 109.6421 109.6275 110.3041 106.4886 127.7794 126.0437 106.1769 120.164 119.6459 120.1869 105.5367 124.0753 130.3852 110.572 121.0002 128.4268 111.0177 111.543 110.7475 107.7323 107.8211 107.8205 107.2819 108.538 108.4598 111.6011 111.9914 108.8564 119.9847 120.5866 119.415 119.8553 119.3405 120.8033 119.4525 120.3665 120.1738 119.6236 120.3327 120.0421 110.6549 110.5947 109.6284 108.6686 108.6131 108.6279 119.5279 119.584 120.8876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 19 -110.0741 147.9376 17.8228 87.7565 -36.2476 -150.9799 73.3864 -178.5054 -53.6142 -79.2887 170.1969 47.8503 55.3454 -124.6104 -179.3009 59.9702 -58.1495 -177.2508 0.6489 152.881 -26.4765 -24.6729 155.9695 -0.7882 179.7662 176.9317 -2.5139 -0.2441 179.4193 -179.02 -57.7571 58.5688 -57.4516 63.8114 -179.8628 63.9022 -174.8348 -58.509 59.7972 -60.3659 179.5424 -61.2213 178.6157 58.5239 -178.1734 61.6636 -58.4282 -179.3718 0.0252 0.591 179.9881 179.739 0.1073 -0.2247 -179.8564 179.5847 -1.7739 -1.0613 177.5802 179.7454 0.0779 0.388 -179.2795 -60.4099 60.0604 179.8155 58.3607 178.831 -61.4138 -179.3095 -58.8393 60.9159 0.909 179.9338 -177.7485 1.2764 0.4265 179.9674 -179.911 -0.3702 179.6568 -0.0918 0.6301 -179.1185 179.6733 -0.5782 0.1311 179.8796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00195 0.00244 0.00272 0.00316 0.00343 0.00409 0.00601 0.00802 0.01056 0.01382 0.01589 0.01635 0.01744 0.01838 0.02155 0.02255 0.02307 0.02507 0.02633 0.02735 0.02872 0.02881 0.03583 0.03884 0.04166 0.04357 0.04475 0.04550 0.04580 0.04672 0.04839 0.05022 0.05457 0.06242 0.07089 0.09025 0.09639 0.09741 0.10244 0.10652 0.11182 0.11233 0.11552 0.11831 0.11919 0.12140 0.12260 0.12510 0.12528 0.12584 0.13165 0.13310 0.13525 0.13750 0.14874 0.16006 0.16113 0.16182 0.16523 0.16812 0.17626 0.17789 0.18405 0.18936 0.19082 0.19368 0.20235 0.21694 0.22025 0.23338 0.23978 0.25282 0.25961 0.26711 0.28278 0.28638 0.29489 0.30123 0.31270 0.31753 0.32272 0.32729 0.32816 0.33023 0.33159 0.33340 0.33589 0.33689 0.33864 0.34190 0.34277 0.34327 0.34797 0.35979 0.36023 0.36168 0.36243 0.36723 0.37424 0.37959 0.38672 0.38893 0.40925 0.41639 0.43966 0.45372 0.46744 0.46817 0.48284 0.51130 0.52546 0.56332 0.60911 Angle between quadratic step and forces= 75.85 degrees. 1 2 0.00040517 0.00000012 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.32164 3.98998 3.50945 3.08543 3.01825 2.80302 2.60394 2.75494 2.56383 2.67963 2.58133 2.50820 2.88420 2.06068 2.06513 2.89552 2.06254 2.06762 2.60274 2.66242 2.63830 2.63818 2.03189 2.03839 2.06825 2.06828 2.06526 2.85920 2.06809 2.06505 2.62949 2.04585 2.62652 2.04343 2.62844 2.04497 2.63141 2.04519 2.06321 2.06308 2.06631 1.75140 1.88335 1.83362 1.97389 1.68200 2.00096 2.06056 2.05607 2.08754 2.10071 1.95898 2.22281 1.84076 1.98898 1.87038 1.81349 1.94813 1.94203 1.89347 1.94499 1.90605 1.91362 1.91336 1.92517 1.85858 2.23017 2.19988 1.85314 2.09726 2.08822 2.09766 1.84196 2.16552 2.27565 1.92985 2.11185 2.24147 1.93762 1.94679 1.93291 1.88028 1.88183 1.88182 1.87242 1.89435 1.89298 1.94781 1.95462 1.89990 2.09413 2.10463 2.08418 2.09187 2.08289 2.10842 2.08484 2.10079 2.09743 2.08783 2.10020 2.09513 1.93129 1.93024 1.91338 1.89663 1.89566 1.89591 2.08616 2.08713 2.10989 -1.92115 2.58200 0.31107 1.53164 -0.63264 -2.63510 1.28083 -3.11551 -0.93575 -1.38385 2.97050 0.83515 0.96596 -2.17486 -3.12939 1.04668 -1.01490 -3.09361 0.01132 2.66828 -0.46210 -0.43062 2.72218 -0.01376 3.13751 3.08804 -0.04387 -0.00426 3.13146 -3.12449 -1.00805 1.02222 -1.00272 1.11372 -3.13920 1.11530 -3.05144 -1.02117 1.04366 -1.05358 3.13361 -1.06851 3.11743 1.02144 -3.10971 1.07623 -1.01976 -3.13063 0.00044 0.01032 3.14138 3.13704 0.00187 -0.00392 -3.13909 3.13434 -0.03096 -0.01852 3.09936 3.13715 0.00136 0.00677 -3.12902 -1.05435 1.04825 3.13837 1.01859 3.12119 -1.07187 -3.12954 -1.02694 1.06318 0.01586 3.14044 -3.10230 0.02228 0.00744 3.14102 -3.14004 -0.00646 3.13560 -0.00160 0.01100 -3.12621 3.13589 -0.01009 0.00229 3.13949 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00000 0.00000 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00009 0.00010 0.00008 -0.00007 -0.00007 -0.00009 0.00031 0.00029 0.00034 0.00007 0.00007 0.00005 -0.00047 -0.00053 0.00022 0.00023 0.00022 0.00003 0.00002 -0.00023 -0.00025 -0.00022 -0.00024 -0.00002 -0.00005 -0.00003 -0.00005 -0.00001 0.00000 0.00006 0.00006 0.00007 0.00007 0.00006 0.00007 0.00010 0.00009 0.00011 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00005 0.00003 0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00005 0.00006 0.00008 0.00005 0.00007 0.00004 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00005 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00000 0.00000 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00009 0.00010 0.00008 -0.00007 -0.00007 -0.00009 0.00031 0.00029 0.00034 0.00007 0.00007 0.00005 -0.00047 -0.00053 0.00022 0.00023 0.00022 0.00003 0.00002 -0.00023 -0.00025 -0.00022 -0.00024 -0.00002 -0.00005 -0.00003 -0.00005 -0.00001 0.00000 0.00006 0.00006 0.00007 0.00007 0.00006 0.00007 0.00010 0.00009 0.00011 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00005 0.00003 0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00005 0.00006 0.00008 0.00005 0.00007 0.00004 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 3.32168 3.99003 3.50946 3.08539 3.01826 2.80302 2.60394 2.75488 2.56381 2.67962 2.58133 2.50820 2.88419 2.06067 2.06512 2.89552 2.06254 2.06762 2.60274 2.66239 2.63829 2.63817 2.03189 2.03839 2.06824 2.06827 2.06526 2.85922 2.06809 2.06505 2.62949 2.04585 2.62652 2.04343 2.62843 2.04497 2.63139 2.04519 2.06321 2.06307 2.06630 1.75138 1.88335 1.83361 1.97386 1.68200 2.00096 2.06060 2.05611 2.08757 2.10072 1.95898 2.22280 1.84076 1.98899 1.87038 1.81345 1.94813 1.94203 1.89350 1.94498 1.90605 1.91361 1.91335 1.92517 1.85858 2.23020 2.19984 1.85314 2.09725 2.08821 2.09767 1.84195 2.16550 2.27569 1.92984 2.11184 2.24148 1.93762 1.94679 1.93291 1.88029 1.88184 1.88182 1.87243 1.89436 1.89301 1.94779 1.95460 1.89989 2.09412 2.10462 2.08420 2.09187 2.08288 2.10843 2.08482 2.10081 2.09743 2.08780 2.10022 2.09514 1.93128 1.93023 1.91339 1.89662 1.89566 1.89593 2.08614 2.08712 2.10992 -1.92106 2.58210 0.31114 1.53157 -0.63271 -2.63518 1.28114 -3.11521 -0.93540 -1.38377 2.97057 0.83520 0.96549 -2.17539 -3.12917 1.04691 -1.01468 -3.09358 0.01135 2.66805 -0.46235 -0.43085 2.72194 -0.01378 3.13747 3.08801 -0.04393 -0.00427 3.13146 -3.12442 -1.00800 1.02229 -1.00265 1.11378 -3.13912 1.11541 -3.05135 -1.02107 1.04367 -1.05357 3.13363 -1.06850 3.11745 1.02146 -3.10971 1.07624 -1.01975 -3.13067 0.00043 0.01033 3.14143 3.13708 0.00190 -0.00392 -3.13910 3.13433 -0.03096 -0.01852 3.09937 3.13716 0.00137 0.00676 -3.12903 -1.05428 1.04830 3.13844 1.01866 3.12124 -1.07180 -3.12950 -1.02692 1.06322 0.01587 3.14044 -3.10230 0.02227 0.00745 3.14102 -3.14003 -0.00646 3.13559 -0.00161 0.01099 -3.12622 3.13589 -0.01009 0.00230 3.13950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001634 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.790345e-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 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7577 2.1114 1.8571 1.6327 1.5972 1.4833 1.3779 1.4579 1.3567 1.418 1.366 1.3273 1.5263 1.0905 1.0928 1.5322 1.0914 1.0941 1.3773 1.4089 1.3961 1.3961 1.0752 1.0787 1.0945 1.0945 1.0929 1.513 1.0944 1.0928 1.3915 1.0826 1.3899 1.0813 1.3909 1.0822 1.3925 1.0823 1.0918 1.0917 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 100.3481 107.9078 105.0585 113.0956 96.3716 114.6467 118.0612 117.804 119.6072 120.3621 112.2414 127.3579 105.4675 113.9604 107.1647 103.9053 111.6199 111.2699 108.4881 111.4399 109.2084 109.6421 109.6275 110.3041 106.4886 127.7794 126.0437 106.1769 120.164 119.6459 120.1869 105.5367 124.0753 130.3852 110.572 121.0002 128.4268 111.0177 111.543 110.7475 107.7323 107.8211 107.8205 107.2819 108.538 108.4598 111.6011 111.9914 108.8564 119.9847 120.5866 119.415 119.8553 119.3405 120.8033 119.4525 120.3665 120.1738 119.6236 120.3327 120.0421 110.6549 110.5947 109.6284 108.6686 108.6131 108.6279 119.5279 119.584 120.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 -110.0741 147.9376 17.8228 87.7565 -36.2476 -150.9799 73.3864 -178.5054 -53.6142 -79.2887 170.1969 47.8503 55.3454 -124.6104 -179.3009 59.9702 -58.1495 -177.2508 0.6489 152.881 -26.4765 -24.6729 155.9695 -0.7882 179.7662 176.9317 -2.5139 -0.2441 179.4193 -179.02 -57.7571 58.5688 -57.4516 63.8114 -179.8628 63.9022 -174.8348 -58.509 59.7972 -60.3659 179.5424 -61.2213 178.6157 58.5239 -178.1734 61.6636 -58.4282 -179.3718 0.0252 0.591 179.9881 179.739 0.1073 -0.2247 -179.8564 179.5847 -1.7739 -1.0613 177.5802 179.7454 0.0779 0.388 -179.2795 -60.4099 60.0604 179.8155 58.3607 178.831 -61.4138 -179.3095 -58.8393 60.9159 0.909 179.9338 -177.7485 1.2764 0.4265 179.9674 -179.911 -0.3702 179.6568 -0.0918 0.6301 -179.1185 179.6733 -0.5782 0.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2264.4637416303 40 40 40 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 -0.0436084037 0.000000 10.308400 0.000000 9.816580 2.111408 0.000000 9.332511 3.040383 1.632740 0.000000 11.292811 2.959959 1.597191 2.407419 0.000000 9.120943 3.019145 1.483294 2.624103 2.641989 0.000000 5.948910 5.083284 4.413794 3.532568 5.773078 4.377026 0.000000 6.734360 5.040783 4.692535 3.573435 5.920407 5.053821 1.356721 0.000000 9.220304 1.857123 3.052154 4.047831 4.321076 3.100800 4.858696 5.116993 0.000000 7.950582 2.842623 3.767039 4.232150 5.243679 3.756527 3.894204 4.121563 1.526251 0.000000 8.076928 3.560305 2.581361 1.377944 3.726827 3.119147 2.184208 2.249628 4.076820 3.752127 0.000000 4.530921 6.209894 5.599957 4.881566 7.023644 5.288199 1.417998 2.407541 5.638352 4.491462 3.571278 0.000000 6.866793 4.295839 3.222265 2.474078 4.556864 3.107857 1.365980 2.260429 4.247476 3.689074 1.377312 2.495451 0.000000 7.958125 4.149270 3.750294 2.483611 4.803899 4.434167 2.136085 1.327282 4.663554 4.016272 1.408891 3.486045 2.227827 0.000000 7.298023 4.221706 5.000357 5.548668 6.508011 4.608784 4.542101 5.005946 2.527218 1.532242 4.946378 4.686014 4.515809 5.215179 0.000000 12.257715 3.607907 2.641423 3.812631 1.457851 3.191337 7.004867 7.260047 4.777865 5.973677 5.071583 8.168510 5.741027 6.194284 7.089696 0.000000 4.020599 6.453366 5.799630 5.429980 7.282499 5.141566 2.439140 3.634904 5.560545 4.495760 4.279556 1.396128 2.991152 4.535159 4.313944 8.247615 0.000000 4.022015 7.335688 6.829720 5.934348 8.201193 6.637962 2.432716 2.847451 6.821357 5.555995 4.573232 1.396066 3.699434 4.127931 5.694151 9.417801 2.420384 0.000000 2.726566 7.748745 7.153221 6.817373 8.637542 6.399745 3.711257 4.790120 6.699245 5.572200 5.656943 2.413941 4.367869 5.819579 5.084339 9.551461 1.391465 2.793600 0.000000 2.728627 8.492275 8.009205 7.224491 9.424139 7.652968 3.704520 4.219403 7.771024 6.449997 5.880590 2.410951 4.879551 5.504691 6.288923 10.577476 2.789986 1.389892 2.421196 0.000000 13.548260 4.824442 3.911316 4.727648 2.392723 4.593656 8.137790 8.280187 6.193448 7.368386 6.083159 9.366420 6.885044 7.117388 8.552363 1.513026 9.544955 10.555526 10.866410 11.763803 0.000000 1.757737 8.666788 8.140522 7.594582 9.608084 7.542433 4.191177 5.013115 7.712151 6.451888 6.324706 2.773186 5.138282 6.213052 6.018846 10.628696 2.402936 2.405022 1.390913 1.392480 11.895561 0.000000 9.115159 2.415228 2.907513 4.128868 4.169541 2.475732 4.996338 5.507191 1.090464 2.178299 4.244963 5.688377 4.201233 5.092811 2.774289 4.448543 5.398467 6.978061 6.505676 7.860821 5.940836 7.649741 0.000000 9.944022 2.370360 3.941822 5.017031 5.008754 4.035587 5.859423 6.034782 1.092818 2.175731 5.108855 6.577422 5.324828 5.587297 2.820886 5.259569 6.458633 7.706524 7.511754 8.600759 6.620325 8.509549 1.771762 0.000000 7.349992 3.007182 3.342817 3.498152 4.903716 3.305383 2.835933 3.184385 2.148681 1.091449 2.805089 3.544341 2.614618 3.137812 2.159290 5.815937 3.675505 4.678744 4.883283 5.670170 7.179713 5.749261 2.529561 3.065393 0.000000 8.327443 3.021782 4.306008 4.561505 5.672582 4.597457 4.197181 4.077462 2.156213 1.094138 4.041367 4.848659 4.210795 3.953783 2.169883 6.483648 5.089303 5.717744 6.132848 6.654155 7.784380 6.831864 3.074021 2.499774 1.751080 0.000000 6.776613 4.612510 3.284338 2.930612 4.597771 2.695762 2.160521 3.281316 4.365036 3.981703 2.229837 2.839051 1.075232 3.286599 4.585205 5.600026 2.846929 4.155251 4.157557 5.143409 6.800780 5.134243 4.047015 5.445184 2.989778 4.718441 0.000000 7.084312 4.530164 4.935014 5.613733 6.438565 4.229234 4.645104 5.369094 2.786631 2.179119 5.074190 4.684031 4.443589 5.584405 1.094470 6.912257 4.030571 5.816528 4.746962 6.326827 8.412478 5.859997 2.587186 3.192128 2.517910 3.082684 4.253968 0.000000 8.095887 4.553092 5.650499 6.351714 7.060679 5.317375 5.597511 5.958798 2.799021 2.185694 5.868807 5.747427 5.553689 6.098942 1.094484 7.499543 5.361048 6.692234 6.030604 7.229980 8.951866 6.930794 3.128808 2.651704 3.078835 2.539956 5.623087 1.767891 0.000000 6.455671 5.014223 5.696874 5.983684 7.252945 5.332961 4.305840 4.734617 3.478992 2.174537 5.155609 4.196603 4.600960 5.206220 1.092890 7.963542 3.865530 5.016923 4.468024 5.484179 9.405719 5.239248 3.780449 3.816691 2.496010 2.506999 4.763464 1.767603 1.767607 0.000000 8.830250 4.306769 4.193191 2.902589 5.012068 5.134646 3.165600 2.097609 5.102730 4.549658 2.244451 4.450320 3.281139 1.078667 5.854207 6.420487 5.558291 4.914785 6.807982 6.289477 7.197062 7.108579 5.675571 5.913316 3.841424 4.263403 4.320237 6.348931 6.630973 5.862372 0.000000 12.452496 3.163282 2.880320 4.247136 2.082667 3.446013 7.274013 7.479236 4.283619 5.630737 5.409722 8.414051 6.085617 6.434894 6.713665 1.094384 8.455228 9.673168 9.743890 10.815447 2.169352 10.839300 4.036896 4.566296 5.673351 6.085913 5.993184 6.606324 6.978066 7.655942 6.615506 0.000000 11.935460 4.124046 2.864798 4.122556 2.080472 2.877039 7.015926 7.468365 4.932311 6.103458 5.268157 8.060911 5.691348 6.526329 7.049518 1.092775 7.978771 9.365936 9.219512 10.443069 2.172945 10.369226 4.370296 5.468724 5.901789 6.769643 5.347827 6.705802 7.497270 7.931300 6.911563 1.779007 0.000000 4.868240 5.823946 5.102856 4.996672 6.592068 4.268061 2.675925 3.954221 4.848834 3.990020 4.033198 2.158572 2.728472 4.584431 3.799541 7.436583 1.082619 3.404299 2.141949 3.872150 8.782053 3.381680 4.532245 5.757891 3.217981 4.768474 2.296237 3.318090 4.846575 3.606943 5.634493 7.619953 7.097039 0.000000 4.882663 7.439407 6.989763 5.903825 8.266552 7.017440 2.643246 2.543405 7.151521 5.901033 4.545744 2.144226 3.958539 3.819505 6.246087 9.570489 3.394970 1.081335 3.874840 2.154153 10.615478 3.391687 7.425053 8.030651 5.017508 5.900150 4.618154 6.500168 7.216145 5.591571 4.428743 9.844065 9.626283 4.291547 0.000000 2.863427 8.167973 7.564229 7.425122 9.043421 6.637031 4.587838 5.737197 6.962140 5.943443 6.368956 3.397378 5.042493 6.680608 5.242869 9.826483 2.151665 3.875702 1.082153 3.399939 11.181970 2.149134 6.641024 7.713462 5.368612 6.611155 4.643672 4.728131 6.105497 4.702292 7.693403 9.990276 9.396742 2.470340 4.956950 0.000000 2.863891 9.391638 8.958296 8.079884 10.343423 8.676129 4.579981 4.882599 8.720502 7.356467 6.720043 3.394859 5.815440 6.192872 7.201448 11.540625 3.872223 2.149988 3.398942 1.082269 12.690302 2.149247 8.869927 9.524116 6.603510 7.458750 6.148543 7.309750 8.098190 6.334634 6.870899 11.785565 11.442987 4.954313 2.490217 4.289227 0.000000 13.937327 4.760304 4.180049 4.822563 2.647953 5.137647 8.321155 8.286144 6.337901 7.480206 6.185539 9.622034 7.156682 7.047717 8.768544 2.155616 9.928556 10.744103 11.285089 12.007924 1.091804 12.244654 6.270148 6.700827 7.332577 7.746899 7.230155 8.762162 9.129475 9.596762 6.964121 2.506638 3.076445 9.231277 10.707948 11.676499 12.892441 0.000000 13.480302 5.445482 4.169592 4.711639 2.644182 4.777686 8.096982 8.275367 6.794562 7.843376 6.061297 9.316124 6.825446 7.129426 9.030565 2.154809 9.528666 10.469137 10.838602 11.675068 1.091733 11.832997 6.492480 7.346851 7.511777 8.294952 6.707122 8.840656 9.534505 9.819908 7.242791 3.073889 2.513622 8.807747 10.507956 11.176718 12.581117 1.773978 0.000000 14.324286 5.528418 4.758089 5.732905 3.349285 5.254791 9.066543 9.269563 6.762764 8.046567 7.064990 10.249240 7.789322 8.134034 9.138995 2.143914 10.329803 11.479558 11.618946 12.651871 1.093445 12.706680 6.431709 7.075359 7.946443 8.502435 7.620301 8.942731 9.456571 10.052884 8.237386 2.511240 2.512942 9.505811 11.590974 11.859114 13.604591 1.774751 1.774858 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8617,.278,-1.0292;3.1826,1.2738,1.0644;2.9183,-.2527,-.3702;2.19,-1.5142,.3674;4.3537,-.9376,-.5165;2.2409,.2182,-1.6029;-1.3058,-1.0698,.6153;-1.0294,-1.3628,1.9108;1.9574,2.5262,.4484;.5461,2.3345,.9972;.8536,-1.3915,.6803;-2.6286,-.7462,.22;-.1874,-1.0877,-.1688;.2828,-1.5563,1.9579;-.4207,3.3815,.4343;5.3789,-.295,-1.3298;-2.8489,.0711,-.8903;-3.7088,-1.238,.955;-4.1486,.3792,-1.28;-5.007,-.9192,.5746;6.6053,-1.1801,-1.289;-5.2192,-.1175,-.544;1.974,2.4838,-.6411;2.379,3.4836,.7645;.1936,1.3341,.7399;.5664,2.3851,2.09;-.1888,-.8866,-1.225;-.4744,3.3196,-.6571;-.1092,4.3977,.6956;-1.4287,3.229,.8281;.7758,-1.798,2.8863;5.5832,.696,-.9129;4.9922,-.1782,-2.3452;-2.0155,.4878,-1.4416;-3.5221,-1.8602,1.8195;-4.3265,1.0129,-2.139;-5.8501,-1.2967,1.1385;6.9658,-1.2918,-.2644;6.378,-2.1701,-1.6892;7.4007,-.7338,-1.8921; 0.4974335 0.0917327 0.0876770 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= 616 RedAO= T EigKep= 1.21D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.59D-07 NBFU= 615 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= 621 621 621 621 621 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.65959593117 -2079.65959593 1 2.073876258162e+03 -9.432377328305e+03 3.014421340986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12425 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.00% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.90D-14 1.00D-09 XBig12= 3.27D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.90D-14 1.00D-09 XBig12= 6.42D+01 1.07D+00. 120 vectors produced by pass 2 Test12= 4.90D-14 1.00D-09 XBig12= 6.52D-01 4.99D-02. 120 vectors produced by pass 3 Test12= 4.90D-14 1.00D-09 XBig12= 3.47D-03 5.22D-03. 120 vectors produced by pass 4 Test12= 4.90D-14 1.00D-09 XBig12= 1.04D-05 2.68D-04. 111 vectors produced by pass 5 Test12= 4.90D-14 1.00D-09 XBig12= 1.86D-08 1.15D-05. 38 vectors produced by pass 6 Test12= 4.90D-14 1.00D-09 XBig12= 2.65D-11 4.35D-07. 3 vectors produced by pass 7 Test12= 4.90D-14 1.00D-09 XBig12= 3.71D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 752 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.706 -18.976 196.364 10.402 -15.904 203.024 442.709 -28.054 300.221 23.335 -39.566 356.038 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT90355.100S 2024-02-14T14:03:04.000 -101.56138 -88.86439 -77.19747 -19.18220 -19.16978 -19.10293 -14.41731 -14.34861 -10.25012 -10.24838 -10.24715 -10.24474 -10.22274 -10.21420 -10.20842 -10.20522 -10.20427 -10.20275 -10.19970 -10.17900 -10.17889 -10.16943 -9.47592 -7.95114 -7.24052 -7.23074 -7.23043 -6.67973 -5.91472 -5.91114 -5.90531 -4.84215 -4.84142 -4.83987 -1.11098 -1.07754 -1.06235 -0.99016 -0.91296 -0.88049 -0.83451 -0.82261 -0.80853 -0.78626 -0.77862 -0.75700 -0.74172 -0.68719 -0.66250 -0.65161 -0.64550 -0.62187 -0.60381 -0.59739 -0.58337 -0.56423 -0.53868 -0.51295 -0.50658 -0.50216 -0.49419 -0.48741 -0.48054 -0.46894 -0.46330 -0.45443 -0.45190 -0.44479 -0.43852 -0.43254 -0.42707 -0.41616 -0.41016 -0.40591 -0.40120 -0.39952 -0.38833 -0.38398 -0.37021 -0.36624 -0.36241 -0.35185 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2.33426 2.34409 2.35590 2.36789 2.39303 2.40375 2.42246 2.44319 2.45105 2.45748 2.47499 2.48492 2.50779 2.52573 2.53007 2.53949 2.54051 2.55761 2.56499 2.56649 2.57738 2.60472 2.60647 2.61252 2.61687 2.62470 2.63214 2.63885 2.65242 2.66366 2.66520 2.67498 2.68946 2.70703 2.71698 2.72952 2.73401 2.73605 2.74969 2.76666 2.77241 2.77662 2.78259 2.78971 2.80465 2.81419 2.82371 2.83696 2.85400 2.85440 2.85817 2.86248 2.88427 2.88909 2.89244 2.89897 2.90238 2.91232 2.92259 2.93085 2.93713 2.95516 2.98041 3.00032 3.01945 3.04478 3.06087 3.06739 3.07772 3.08648 3.09114 3.13198 3.17293 3.17809 3.20137 3.21474 3.22613 3.24329 3.28667 3.33281 3.34387 3.35997 3.37327 3.40687 3.44843 3.48428 3.54322 3.58942 3.59633 3.61099 3.70486 3.73169 3.74193 3.76677 3.78914 3.80268 3.80478 3.80582 3.81533 3.84458 3.87993 3.92659 3.97790 3.98438 4.01562 4.12358 4.13684 4.14174 4.17737 4.20401 4.21799 4.23937 4.24383 4.59419 4.83063 5.01106 5.07559 5.08066 5.09974 5.10453 5.14436 5.18210 5.27161 5.44537 5.46330 5.69389 7.30559 7.94679 9.77384 13.95841 14.00745 14.08793 17.36377 17.46203 17.47884 23.56345 23.77021 23.83691 23.84015 23.89928 23.90858 23.94454 23.96006 23.99698 24.00586 24.02386 24.08498 24.12784 24.16279 25.82624 26.11254 26.59911 35.53814 35.57004 49.89229 49.93410 49.95694 163.42538 189.13470 215.76437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.387582 0.129951 0.008804 -0.121157 -0.073621 -0.256700 0.472379 -0.088520 -0.662493 0.046187 0.089802 -0.773604 -0.041194 -0.302456 -0.664640 -0.156523 0.435672 -0.061749 -0.908910 -0.685767 -0.472013 0.742118 0.244108 0.191080 0.205310 0.153900 0.163609 0.149577 0.139052 0.154759 0.138418 0.173434 0.186867 0.135185 0.155676 0.152513 0.153309 0.154021 0.157677 0.148354 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S P O O O N N C C C C C C C C C C C C C C 0.387582 0.129951 0.008804 -0.121157 -0.073621 -0.256700 0.472379 -0.088520 -0.227305 0.405397 0.089802 -0.773604 0.122415 -0.164038 -0.221251 0.203778 0.570858 0.093927 -0.756397 -0.532458 -0.011961 0.742118 -0.00000 8.82755541e-01 6.41278036e-01 -1.71826178e-01 3.47705601e+02 -1.89761132e+01 1.96363771e+02 1.04019852e+01 -1.59042292e+01 2.03023676e+02 -3.6726 -1.3144 -0.0015 0.0002 0.0004 0.1930 14.2750 21.9084 23.7079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2716 21.8836 23.6802 27.5762 39.7031 48.1865 61.8427 67.0590 78.1217 84.8429 104.3943 131.0402 160.4322 209.2099 216.9868 232.7613 242.0193 246.0879 259.8621 270.4467 272.5082 311.0226 333.9095 336.4645 355.4637 375.0057 397.3344 417.4655 421.9112 474.3904 508.2197 518.6951 534.6798 560.2614 633.1883 645.5734 663.1316 683.8919 694.8880 717.1984 747.4790 754.3389 789.3387 808.8880 826.7362 828.8457 846.9016 862.7574 868.7865 873.4493 907.1570 957.7110 962.3369 971.5125 981.3719 1027.1696 1034.2076 1036.7108 1047.6756 1064.3674 1094.4215 1104.1771 1114.9875 1122.8775 1139.8366 1176.1770 1188.6050 1210.8285 1230.1583 1242.9258 1255.9554 1270.1295 1287.0834 1308.0396 1320.6831 1337.6028 1338.1951 1379.3651 1400.2851 1411.7118 1415.1124 1423.9819 1428.8764 1430.6602 1461.5311 1471.1283 1482.0033 1494.8004 1499.7624 1501.8444 1507.7664 1522.2364 1530.4331 1597.6818 1623.1564 1637.4578 3017.7532 3033.1980 3036.6429 3042.5009 3054.0071 3072.0681 3080.9716 3090.5294 3100.7802 3105.4333 3118.9404 3121.4217 3188.7595 3197.6501 3205.3134 3217.3746 3248.0485 3287.8902 5.3045 3.7945 3.8981 3.1926 4.1437 5.8473 4.5495 3.1758 2.5880 2.9538 3.3526 7.5827 6.6726 4.3707 3.6286 3.4482 1.7696 3.4059 1.6034 2.7264 3.7135 6.9244 7.0050 7.0970 4.4460 7.6992 5.7695 5.9000 3.6153 4.7083 8.2621 6.3874 3.5013 12.2107 4.1458 4.6299 7.6347 5.9161 4.2652 3.8221 1.1313 6.9161 3.4828 1.5594 1.2791 1.0883 1.5484 1.6055 1.2561 4.6056 2.0097 1.4060 5.2707 3.6729 1.3483 3.7257 3.2279 3.0519 2.6954 5.8326 1.2908 2.9178 2.0057 2.0352 1.3848 1.5142 1.5223 1.1609 2.5835 4.7258 1.3377 4.0487 1.2922 1.1045 2.9201 1.8367 1.1323 1.3591 1.2246 6.7650 1.2277 5.1612 1.3557 3.2761 3.9347 1.0946 1.0373 1.0534 1.0388 1.0486 1.0798 1.0880 2.6897 5.8315 7.1227 5.6485 1.0356 1.0570 1.0368 1.0682 1.0629 1.0973 1.1073 1.1014 1.0951 1.1007 1.1049 1.1052 1.0889 1.0902 1.0951 1.0942 1.0983 1.0997 0.0006 0.0011 0.0013 0.0014 0.0038 0.0080 0.0103 0.0084 0.0093 0.0125 0.0215 0.0767 0.1012 0.1127 0.1007 0.1101 0.0611 0.1215 0.0638 0.1175 0.1625 0.3947 0.4602 0.4734 0.3310 0.6379 0.5367 0.6058 0.3792 0.6243 1.2573 1.0125 0.5897 2.2583 0.9793 1.1369 1.9781 1.6303 1.2134 1.1583 0.3724 2.3187 1.2785 0.6012 0.5151 0.4405 0.6543 0.7041 0.5586 2.0702 0.9744 0.7598 2.8759 2.0425 0.7650 2.3160 2.0341 1.9326 1.7431 3.8931 0.9109 2.0959 1.4691 1.5119 1.0600 1.2341 1.2672 1.0028 2.3035 4.3015 1.2432 3.8482 1.2612 1.1134 3.0009 1.9361 1.1947 1.5235 1.4148 7.9435 1.4485 6.1661 1.6308 3.9508 4.9520 1.3958 1.3423 1.3868 1.3766 1.3935 1.4463 1.4854 3.7118 8.7702 11.0565 8.9232 5.5565 5.7294 5.6328 5.8259 5.8410 6.1013 6.1929 6.1982 6.2034 6.2541 6.3328 6.3444 6.5238 6.5680 6.6290 6.6734 6.8270 7.0041 0.1162 0.2026 0.2701 0.0609 0.6728 1.5105 1.6514 0.2353 2.5282 0.6405 0.6026 6.1179 0.1533 6.3582 2.2379 4.9848 2.5234 1.4551 0.5442 0.0347 1.8129 7.6253 2.2714 5.3775 3.8324 1.1831 0.7861 3.9147 0.6967 9.0201 8.3998 58.8516 35.8698 125.1777 20.6721 14.3763 41.2514 4.6021 11.8685 0.4327 5.5584 8.7262 55.7237 52.5139 7.4051 0.4501 42.9818 46.8674 9.5203 286.6836 10.5464 10.8081 141.0668 236.0345 0.5613 4.6781 366.3374 9.1660 85.6196 53.5311 6.4465 55.2449 1.4525 4.4756 8.6904 3.4080 44.3825 6.4653 35.7419 60.1854 2.0045 28.3818 28.3508 0.6939 0.0626 7.1821 0.2520 1.5318 4.8165 104.9904 3.8363 135.3355 14.1090 16.1346 6.7952 4.7772 8.4175 2.7272 8.9949 3.3107 7.6659 6.1478 272.3868 47.3695 6.2424 9.7264 25.0851 16.2687 19.5046 6.1670 16.8523 17.7158 3.9503 25.2927 16.7761 20.9381 23.7368 6.8536 4.3017 1.4331 0.7793 0.3013 0.2881 5.8524 0.05 0.14 0.08 -0.10 0.02 -0.04 -0.00 -0.03 -0.02 0.03 -0.04 -0.01 0.03 0.03 0.04 0.01 -0.08 -0.04 0.02 -0.07 -0.01 0.02 -0.11 -0.02 -0.13 -0.04 -0.10 -0.12 -0.04 -0.08 0.02 -0.06 -0.02 0.03 -0.03 0.00 0.03 -0.04 -0.01 0.02 -0.10 -0.02 -0.15 -0.12 -0.15 0.03 0.05 0.06 0.04 0.03 0.04 0.02 -0.04 -0.02 0.05 0.08 0.06 0.03 0.01 0.01 0.09 0.14 0.18 0.04 0.07 0.05 -0.13 -0.10 -0.10 -0.15 -0.01 -0.16 -0.09 -0.07 -0.00 -0.12 0.04 -0.08 0.03 -0.01 -0.00 -0.16 -0.20 -0.15 -0.19 -0.09 -0.23 -0.15 -0.12 -0.14 0.02 -0.13 -0.03 -0.06 0.09 0.01 0.08 -0.03 0.03 0.05 0.04 0.06 0.01 -0.08 -0.05 0.06 0.13 0.10 0.02 0.01 -0.01 0.04 0.23 0.20 0.18 0.10 0.22 0.09 0.16 0.19 0.05 0.02 -0.06 -0.00 0.05 -0.06 0.00 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Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] 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 0 0 0 0 0 0 0 342.6531609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF434/ #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 Pyraclofos CONF434 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2264.4637416303 40 40 40 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 -0.0436084037 0.000000 10.308400 0.000000 9.816580 2.111408 0.000000 9.332511 3.040383 1.632740 0.000000 11.292811 2.959959 1.597191 2.407419 0.000000 9.120943 3.019145 1.483294 2.624103 2.641989 0.000000 5.948910 5.083284 4.413794 3.532568 5.773078 4.377026 0.000000 6.734360 5.040783 4.692535 3.573435 5.920407 5.053821 1.356721 0.000000 9.220304 1.857123 3.052154 4.047831 4.321076 3.100800 4.858696 5.116993 0.000000 7.950582 2.842623 3.767039 4.232150 5.243679 3.756527 3.894204 4.121563 1.526251 0.000000 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9.944022 2.370360 3.941822 5.017031 5.008754 4.035587 5.859423 6.034782 1.092818 2.175731 5.108855 6.577422 5.324828 5.587297 2.820886 5.259569 6.458633 7.706524 7.511754 8.600759 6.620325 8.509549 1.771762 0.000000 7.349992 3.007182 3.342817 3.498152 4.903716 3.305383 2.835933 3.184385 2.148681 1.091449 2.805089 3.544341 2.614618 3.137812 2.159290 5.815937 3.675505 4.678744 4.883283 5.670170 7.179713 5.749261 2.529561 3.065393 0.000000 8.327443 3.021782 4.306008 4.561505 5.672582 4.597457 4.197181 4.077462 2.156213 1.094138 4.041367 4.848659 4.210795 3.953783 2.169883 6.483648 5.089303 5.717744 6.132848 6.654155 7.784380 6.831864 3.074021 2.499774 1.751080 0.000000 6.776613 4.612510 3.284338 2.930612 4.597771 2.695762 2.160521 3.281316 4.365036 3.981703 2.229837 2.839051 1.075232 3.286599 4.585205 5.600026 2.846929 4.155251 4.157557 5.143409 6.800780 5.134243 4.047015 5.445184 2.989778 4.718441 0.000000 7.084312 4.530164 4.935014 5.613733 6.438565 4.229234 4.645104 5.369094 2.786631 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2.155616 9.928556 10.744103 11.285089 12.007924 1.091804 12.244654 6.270148 6.700827 7.332577 7.746899 7.230155 8.762162 9.129475 9.596762 6.964121 2.506638 3.076445 9.231277 10.707948 11.676499 12.892441 0.000000 13.480302 5.445482 4.169592 4.711639 2.644182 4.777686 8.096982 8.275367 6.794562 7.843376 6.061297 9.316124 6.825446 7.129426 9.030565 2.154809 9.528666 10.469137 10.838602 11.675068 1.091733 11.832997 6.492480 7.346851 7.511777 8.294952 6.707122 8.840656 9.534505 9.819908 7.242791 3.073889 2.513622 8.807747 10.507956 11.176718 12.581117 1.773978 0.000000 14.324286 5.528418 4.758089 5.732905 3.349285 5.254791 9.066543 9.269563 6.762764 8.046567 7.064990 10.249240 7.789322 8.134034 9.138995 2.143914 10.329803 11.479558 11.618946 12.651871 1.093445 12.706680 6.431709 7.075359 7.946443 8.502435 7.620301 8.942731 9.456571 10.052884 8.237386 2.511240 2.512942 9.505811 11.590974 11.859114 13.604591 1.774751 1.774858 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8617,.278,-1.0292;3.1826,1.2738,1.0644;2.9183,-.2527,-.3702;2.19,-1.5142,.3674;4.3537,-.9376,-.5165;2.2409,.2182,-1.6029;-1.3058,-1.0698,.6153;-1.0294,-1.3628,1.9108;1.9574,2.5262,.4484;.5461,2.3345,.9972;.8536,-1.3915,.6803;-2.6286,-.7462,.22;-.1874,-1.0877,-.1688;.2828,-1.5563,1.9579;-.4207,3.3815,.4343;5.3789,-.295,-1.3298;-2.8489,.0711,-.8903;-3.7088,-1.238,.955;-4.1486,.3792,-1.28;-5.007,-.9192,.5746;6.6053,-1.1801,-1.289;-5.2192,-.1175,-.544;1.974,2.4838,-.6411;2.379,3.4836,.7645;.1936,1.3341,.7399;.5664,2.3851,2.09;-.1888,-.8866,-1.225;-.4744,3.3196,-.6571;-.1092,4.3977,.6956;-1.4287,3.229,.8281;.7758,-1.798,2.8863;5.5832,.696,-.9129;4.9922,-.1782,-2.3452;-2.0155,.4878,-1.4416;-3.5221,-1.8602,1.8195;-4.3265,1.0129,-2.139;-5.8501,-1.2967,1.1385;6.9658,-1.2918,-.2644;6.378,-2.1701,-1.6892;7.4007,-.7338,-1.8921; 0.4974335 0.0917327 0.0876770 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= 616 RedAO= T EigKep= 1.21D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.59D-07 NBFU= 615 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= 621 621 621 621 621 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.65959593120 -2079.65959593114 0.000000000067 -2079.65959593108 0.000000000062 -2079.65959593 3 2.073876257432e+03 -9.432377327718e+03 3.014421341128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.45316 0.46031 0.46376 0.46874 0.47793 0.48149 0.48979 0.49354 0.49974 0.50971 0.51758 0.52723 0.52768 0.53083 0.54036 0.54707 0.54811 0.55137 0.55934 0.57505 0.57693 0.58473 0.58852 0.59679 0.60537 0.60869 0.61555 0.61777 0.62367 0.63422 0.63590 0.64057 0.64532 0.65418 0.66263 0.66640 0.66704 0.67118 0.67723 0.67942 0.68410 0.68958 0.69496 0.69717 0.70493 0.70830 0.71535 0.72284 0.72793 0.73136 0.74019 0.74296 0.75447 0.75543 0.76697 0.77040 0.77309 0.78824 0.78942 0.79735 0.80620 0.81910 0.82125 0.83344 0.83820 0.84378 0.84926 0.85244 0.85822 0.86130 0.86666 0.87076 0.87392 0.87716 0.88556 0.89320 0.90228 0.90746 0.91640 0.92884 0.93078 0.93697 0.94163 0.95463 0.95588 0.96579 0.97481 0.97710 0.98281 0.99018 1.00133 1.00779 1.01559 1.02575 1.03865 1.04516 1.04781 1.05892 1.06382 1.06492 1.07564 1.08266 1.08864 1.09421 1.11207 1.12485 1.12747 1.14042 1.15155 1.16956 1.17456 1.18863 1.19242 1.20399 1.20817 1.21378 1.23527 1.23990 1.24830 1.26962 1.28024 1.28636 1.28779 1.29092 1.29507 1.31316 1.32938 1.35315 1.36223 1.37733 1.38742 1.42529 1.43586 1.44579 1.46100 1.47547 1.48938 1.49468 1.49724 1.50362 1.51102 1.52061 1.53216 1.54424 1.54662 1.55070 1.56174 1.56965 1.58325 1.59076 1.59310 1.60061 1.60423 1.60939 1.61973 1.62079 1.62953 1.63123 1.63685 1.64449 1.66560 1.66733 1.67892 1.68791 1.68833 1.69230 1.70633 1.71104 1.71813 1.72488 1.73514 1.73744 1.74824 1.75063 1.76204 1.77326 1.78291 1.79159 1.79648 1.81572 1.82756 1.83505 1.84366 1.85218 1.86417 1.87328 1.89158 1.89729 1.90921 1.91550 1.92033 1.93402 1.94872 1.95551 1.97048 1.97283 1.98362 1.99366 2.00378 2.01258 2.02440 2.04405 2.05125 2.05391 2.06064 2.07455 2.07741 2.08599 2.09445 2.09988 2.10811 2.13516 2.15139 2.16243 2.17544 2.20085 2.22163 2.22751 2.24610 2.25861 2.27996 2.29365 2.31200 2.31902 2.32853 2.33426 2.34409 2.35590 2.36789 2.39303 2.40375 2.42246 2.44319 2.45105 2.45748 2.47499 2.48492 2.50779 2.52573 2.53007 2.53949 2.54051 2.55761 2.56499 2.56649 2.57738 2.60472 2.60647 2.61252 2.61687 2.62470 2.63214 2.63885 2.65242 2.66366 2.66520 2.67498 2.68946 2.70703 2.71698 2.72952 2.73401 2.73605 2.74969 2.76666 2.77241 2.77662 2.78259 2.78971 2.80465 2.81419 2.82371 2.83696 2.85400 2.85440 2.85817 2.86248 2.88427 2.88909 2.89244 2.89897 2.90238 2.91232 2.92259 2.93085 2.93713 2.95516 2.98041 3.00032 3.01945 3.04478 3.06087 3.06739 3.07772 3.08648 3.09114 3.13198 3.17293 3.17809 3.20137 3.21474 3.22613 3.24329 3.28667 3.33281 3.34387 3.35997 3.37327 3.40687 3.44843 3.48428 3.54322 3.58942 3.59633 3.61099 3.70486 3.73169 3.74193 3.76677 3.78914 3.80268 3.80478 3.80582 3.81533 3.84458 3.87993 3.92659 3.97790 3.98438 4.01562 4.12358 4.13684 4.14174 4.17737 4.20401 4.21799 4.23937 4.24383 4.59419 4.83063 5.01106 5.07559 5.08066 5.09974 5.10453 5.14436 5.18210 5.27161 5.44537 5.46330 5.69389 7.30559 7.94679 9.77384 13.95841 14.00745 14.08793 17.36377 17.46203 17.47884 23.56345 23.77021 23.83691 23.84015 23.89928 23.90858 23.94454 23.96006 23.99698 24.00586 24.02386 24.08498 24.12784 24.16279 25.82624 26.11254 26.59911 35.53814 35.57004 49.89229 49.93410 49.95694 163.42538 189.13470 215.76437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.387582 0.129951 0.008804 -0.121157 -0.073621 -0.256700 0.472379 -0.088520 -0.662493 0.046187 0.089802 -0.773604 -0.041194 -0.302456 -0.664640 -0.156524 0.435672 -0.061749 -0.908910 -0.685767 -0.472013 0.742118 0.244108 0.191080 0.205310 0.153900 0.163609 0.149577 0.139052 0.154759 0.138418 0.173434 0.186867 0.135185 0.155676 0.152513 0.153309 0.154021 0.157677 0.148354 -0.00000 2.2437 1.6300 -0.4367 2.8075 -145.6055 -150.3327 -153.9229 4.1058 -5.5437 -0.4238 4.3482 -0.3790 -3.9692 4.1058 -5.5437 -0.4238 223.4500 19.3405 -8.4664 12.1251 -16.6196 -20.8333 13.4337 -4.9587 3.6270 15.1425 -12638.7146 -1909.1336 -1178.2934 24.3356 -474.1246 14.8411 19.4566 22.1376 -18.4854 -2498.7699 -2292.8841 -498.5450 -53.4148 -4.0500 -42.3599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 APULGAR 2024-02-14T00:00:00.000 0 Wavefunction Pyraclofos CONF434 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.6595959 RMSD=8.448e-10 Dipole=1.0144082,-0.3178144,0.2999806 Quadrupole=3.8803816,-1.5421691,-2.3382125,-1.0700216,4.7861203,0.7218488 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.4789252515 -2.270062755 0.7031550259 0 3.5524280208 -0.3655045799 -0.7137831939 0 2.7191115501 1.1530108782 0.4935851878 0 1.7177232924 2.0433300333 -0.4393636616 0 3.8669275162 2.255939663 0.6243030079 0 2.1049601682 0.6339747362 1.7400128409 0 -1.451052246 0.5265355129 -0.8098093898 0 -1.1595986097 0.7477654203 -2.1162560254 0 2.7049267586 -1.8581456522 -0.0047899072 0 1.3555176292 -2.1681774497 -0.6469875117 0 0.5118444019 1.4845321071 -0.8031372735 0 -2.6476242971 -0.1414788012 -0.4455440621 0 -0.463341168 0.9707019032 0.0226836307 0 0.0345258246 1.3271920694 -2.1193383064 0 0.6974070239 -3.3932976871 -0.0037638979 0 4.9597241459 2.0499644218 1.5670108032 0 -2.7134175062 -0.8614883874 0.7487882788 0 -3.7549550597 -0.0864489719 -1.2939485762 0 -3.8921971467 -1.5084143555 1.1067557493 0 -4.928289751 -0.7440368392 -0.9437150693 0 5.8660977419 3.2579951152 1.4753769669 0 -4.9917463685 -1.4460080254 0.2572053975 0 2.6106983331 -1.6948796223 1.069257029 0 3.4185861122 -2.6689430163 -0.1707670738 0 0.6999882633 -1.3019534479 -0.5411694061 0 1.4875755578 -2.3282941625 -1.7212599888 0 -0.4994018769 0.8945149276 1.0946070113 0 0.53027729 -3.2328552393 1.0659049573 0 1.318915394 -4.2874767095 -0.1136121375 0 -0.2709469358 -3.6001568411 -0.46626658 0 0.5143395808 1.606041501 -3.044294903 0 5.48583 1.1299304866 1.2941974635 0 4.5360485427 1.9311964786 2.5672857269 0 -1.8466768994 -0.9408986065 1.3926190048 0 -3.6851103247 0.4654779187 -2.2211938296 0 -3.9497205165 -2.0691017047 2.0305395715 0 -5.7915362676 -0.7060639606 -1.5953826098 0 6.2671876399 3.3627994749 0.4653373726 0 5.3198983081 4.1681459292 1.7306662939 0 6.7009305906 3.1445427533 2.1723738758 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4789,-2.2701,.7032;3.5524,-.3655,-.7138;2.7191,1.153,.4936;1.7177,2.0433,-.4394;3.8669,2.2559,.6243;2.105,.634,1.74;-1.4511,.5265,-.8098;-1.1596,.7478,-2.1163;2.7049,-1.8581,-.0048;1.3555,-2.1682,-.647;.5118,1.4845,-.8031;-2.6476,-.1415,-.4455;-.4633,.9707,.0227;.0345,1.3272,-2.1193;.6974,-3.3933,-.0038;4.9597,2.05,1.567;-2.7134,-.8615,.7488;-3.755,-.0864,-1.2939;-3.8922,-1.5084,1.1068;-4.9283,-.744,-.9437;5.8661,3.258,1.4754;-4.9917,-1.446,.2572;2.6107,-1.6949,1.0693;3.4186,-2.6689,-.1708;.7,-1.302,-.5412;1.4876,-2.3283,-1.7213;-.4994,.8945,1.0946;.5303,-3.2329,1.0659;1.3189,-4.2875,-.1136;-.2709,-3.6002,-.4663;.5143,1.606,-3.0443;5.4858,1.1299,1.2942;4.536,1.9312,2.5673;-1.8467,-.9409,1.3926;-3.6851,.4655,-2.2212;-3.9497,-2.0691,2.0305;-5.7915,-.7061,-1.5954;6.2672,3.3628,.4653;5.3199,4.1681,1.7307;6.7009,3.1445,2.1724; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF434/ #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 Pyraclofos CONF434 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2264.4637416303 40 40 40 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 -0.0436084037 0.000000 10.308400 0.000000 9.816580 2.111408 0.000000 9.332511 3.040383 1.632740 0.000000 11.292811 2.959959 1.597191 2.407419 0.000000 9.120943 3.019145 1.483294 2.624103 2.641989 0.000000 5.948910 5.083284 4.413794 3.532568 5.773078 4.377026 0.000000 6.734360 5.040783 4.692535 3.573435 5.920407 5.053821 1.356721 0.000000 9.220304 1.857123 3.052154 4.047831 4.321076 3.100800 4.858696 5.116993 0.000000 7.950582 2.842623 3.767039 4.232150 5.243679 3.756527 3.894204 4.121563 1.526251 0.000000 8.076928 3.560305 2.581361 1.377944 3.726827 3.119147 2.184208 2.249628 4.076820 3.752127 0.000000 4.530921 6.209894 5.599957 4.881566 7.023644 5.288199 1.417998 2.407541 5.638352 4.491462 3.571278 0.000000 6.866793 4.295839 3.222265 2.474078 4.556864 3.107857 1.365980 2.260429 4.247476 3.689074 1.377312 2.495451 0.000000 7.958125 4.149270 3.750294 2.483611 4.803899 4.434167 2.136085 1.327282 4.663554 4.016272 1.408891 3.486045 2.227827 0.000000 7.298023 4.221706 5.000357 5.548668 6.508011 4.608784 4.542101 5.005946 2.527218 1.532242 4.946378 4.686014 4.515809 5.215179 0.000000 12.257715 3.607907 2.641423 3.812631 1.457851 3.191337 7.004867 7.260047 4.777865 5.973677 5.071583 8.168510 5.741027 6.194284 7.089696 0.000000 4.020599 6.453366 5.799630 5.429980 7.282499 5.141566 2.439140 3.634904 5.560545 4.495760 4.279556 1.396128 2.991152 4.535159 4.313944 8.247615 0.000000 4.022015 7.335688 6.829720 5.934348 8.201193 6.637962 2.432716 2.847451 6.821357 5.555995 4.573232 1.396066 3.699434 4.127931 5.694151 9.417801 2.420384 0.000000 2.726566 7.748745 7.153221 6.817373 8.637542 6.399745 3.711257 4.790120 6.699245 5.572200 5.656943 2.413941 4.367869 5.819579 5.084339 9.551461 1.391465 2.793600 0.000000 2.728627 8.492275 8.009205 7.224491 9.424139 7.652968 3.704520 4.219403 7.771024 6.449997 5.880590 2.410951 4.879551 5.504691 6.288923 10.577476 2.789986 1.389892 2.421196 0.000000 13.548260 4.824442 3.911316 4.727648 2.392723 4.593656 8.137790 8.280187 6.193448 7.368386 6.083159 9.366420 6.885044 7.117388 8.552363 1.513026 9.544955 10.555526 10.866410 11.763803 0.000000 1.757737 8.666788 8.140522 7.594582 9.608084 7.542433 4.191177 5.013115 7.712151 6.451888 6.324706 2.773186 5.138282 6.213052 6.018846 10.628696 2.402936 2.405022 1.390913 1.392480 11.895561 0.000000 9.115159 2.415228 2.907513 4.128868 4.169541 2.475732 4.996338 5.507191 1.090464 2.178299 4.244963 5.688377 4.201233 5.092811 2.774289 4.448543 5.398467 6.978061 6.505676 7.860821 5.940836 7.649741 0.000000 9.944022 2.370360 3.941822 5.017031 5.008754 4.035587 5.859423 6.034782 1.092818 2.175731 5.108855 6.577422 5.324828 5.587297 2.820886 5.259569 6.458633 7.706524 7.511754 8.600759 6.620325 8.509549 1.771762 0.000000 7.349992 3.007182 3.342817 3.498152 4.903716 3.305383 2.835933 3.184385 2.148681 1.091449 2.805089 3.544341 2.614618 3.137812 2.159290 5.815937 3.675505 4.678744 4.883283 5.670170 7.179713 5.749261 2.529561 3.065393 0.000000 8.327443 3.021782 4.306008 4.561505 5.672582 4.597457 4.197181 4.077462 2.156213 1.094138 4.041367 4.848659 4.210795 3.953783 2.169883 6.483648 5.089303 5.717744 6.132848 6.654155 7.784380 6.831864 3.074021 2.499774 1.751080 0.000000 6.776613 4.612510 3.284338 2.930612 4.597771 2.695762 2.160521 3.281316 4.365036 3.981703 2.229837 2.839051 1.075232 3.286599 4.585205 5.600026 2.846929 4.155251 4.157557 5.143409 6.800780 5.134243 4.047015 5.445184 2.989778 4.718441 0.000000 7.084312 4.530164 4.935014 5.613733 6.438565 4.229234 4.645104 5.369094 2.786631 2.179119 5.074190 4.684031 4.443589 5.584405 1.094470 6.912257 4.030571 5.816528 4.746962 6.326827 8.412478 5.859997 2.587186 3.192128 2.517910 3.082684 4.253968 0.000000 8.095887 4.553092 5.650499 6.351714 7.060679 5.317375 5.597511 5.958798 2.799021 2.185694 5.868807 5.747427 5.553689 6.098942 1.094484 7.499543 5.361048 6.692234 6.030604 7.229980 8.951866 6.930794 3.128808 2.651704 3.078835 2.539956 5.623087 1.767891 0.000000 6.455671 5.014223 5.696874 5.983684 7.252945 5.332961 4.305840 4.734617 3.478992 2.174537 5.155609 4.196603 4.600960 5.206220 1.092890 7.963542 3.865530 5.016923 4.468024 5.484179 9.405719 5.239248 3.780449 3.816691 2.496010 2.506999 4.763464 1.767603 1.767607 0.000000 8.830250 4.306769 4.193191 2.902589 5.012068 5.134646 3.165600 2.097609 5.102730 4.549658 2.244451 4.450320 3.281139 1.078667 5.854207 6.420487 5.558291 4.914785 6.807982 6.289477 7.197062 7.108579 5.675571 5.913316 3.841424 4.263403 4.320237 6.348931 6.630973 5.862372 0.000000 12.452496 3.163282 2.880320 4.247136 2.082667 3.446013 7.274013 7.479236 4.283619 5.630737 5.409722 8.414051 6.085617 6.434894 6.713665 1.094384 8.455228 9.673168 9.743890 10.815447 2.169352 10.839300 4.036896 4.566296 5.673351 6.085913 5.993184 6.606324 6.978066 7.655942 6.615506 0.000000 11.935460 4.124046 2.864798 4.122556 2.080472 2.877039 7.015926 7.468365 4.932311 6.103458 5.268157 8.060911 5.691348 6.526329 7.049518 1.092775 7.978771 9.365936 9.219512 10.443069 2.172945 10.369226 4.370296 5.468724 5.901789 6.769643 5.347827 6.705802 7.497270 7.931300 6.911563 1.779007 0.000000 4.868240 5.823946 5.102856 4.996672 6.592068 4.268061 2.675925 3.954221 4.848834 3.990020 4.033198 2.158572 2.728472 4.584431 3.799541 7.436583 1.082619 3.404299 2.141949 3.872150 8.782053 3.381680 4.532245 5.757891 3.217981 4.768474 2.296237 3.318090 4.846575 3.606943 5.634493 7.619953 7.097039 0.000000 4.882663 7.439407 6.989763 5.903825 8.266552 7.017440 2.643246 2.543405 7.151521 5.901033 4.545744 2.144226 3.958539 3.819505 6.246087 9.570489 3.394970 1.081335 3.874840 2.154153 10.615478 3.391687 7.425053 8.030651 5.017508 5.900150 4.618154 6.500168 7.216145 5.591571 4.428743 9.844065 9.626283 4.291547 0.000000 2.863427 8.167973 7.564229 7.425122 9.043421 6.637031 4.587838 5.737197 6.962140 5.943443 6.368956 3.397378 5.042493 6.680608 5.242869 9.826483 2.151665 3.875702 1.082153 3.399939 11.181970 2.149134 6.641024 7.713462 5.368612 6.611155 4.643672 4.728131 6.105497 4.702292 7.693403 9.990276 9.396742 2.470340 4.956950 0.000000 2.863891 9.391638 8.958296 8.079884 10.343423 8.676129 4.579981 4.882599 8.720502 7.356467 6.720043 3.394859 5.815440 6.192872 7.201448 11.540625 3.872223 2.149988 3.398942 1.082269 12.690302 2.149247 8.869927 9.524116 6.603510 7.458750 6.148543 7.309750 8.098190 6.334634 6.870899 11.785565 11.442987 4.954313 2.490217 4.289227 0.000000 13.937327 4.760304 4.180049 4.822563 2.647953 5.137647 8.321155 8.286144 6.337901 7.480206 6.185539 9.622034 7.156682 7.047717 8.768544 2.155616 9.928556 10.744103 11.285089 12.007924 1.091804 12.244654 6.270148 6.700827 7.332577 7.746899 7.230155 8.762162 9.129475 9.596762 6.964121 2.506638 3.076445 9.231277 10.707948 11.676499 12.892441 0.000000 13.480302 5.445482 4.169592 4.711639 2.644182 4.777686 8.096982 8.275367 6.794562 7.843376 6.061297 9.316124 6.825446 7.129426 9.030565 2.154809 9.528666 10.469137 10.838602 11.675068 1.091733 11.832997 6.492480 7.346851 7.511777 8.294952 6.707122 8.840656 9.534505 9.819908 7.242791 3.073889 2.513622 8.807747 10.507956 11.176718 12.581117 1.773978 0.000000 14.324286 5.528418 4.758089 5.732905 3.349285 5.254791 9.066543 9.269563 6.762764 8.046567 7.064990 10.249240 7.789322 8.134034 9.138995 2.143914 10.329803 11.479558 11.618946 12.651871 1.093445 12.706680 6.431709 7.075359 7.946443 8.502435 7.620301 8.942731 9.456571 10.052884 8.237386 2.511240 2.512942 9.505811 11.590974 11.859114 13.604591 1.774751 1.774858 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8617,.278,-1.0292;3.1826,1.2738,1.0644;2.9183,-.2527,-.3702;2.19,-1.5142,.3674;4.3537,-.9376,-.5165;2.2409,.2182,-1.6029;-1.3058,-1.0698,.6153;-1.0294,-1.3628,1.9108;1.9574,2.5262,.4484;.5461,2.3345,.9972;.8536,-1.3915,.6803;-2.6286,-.7462,.22;-.1874,-1.0877,-.1688;.2828,-1.5563,1.9579;-.4207,3.3815,.4343;5.3789,-.295,-1.3298;-2.8489,.0711,-.8903;-3.7088,-1.238,.955;-4.1486,.3792,-1.28;-5.007,-.9192,.5746;6.6053,-1.1801,-1.289;-5.2192,-.1175,-.544;1.974,2.4838,-.6411;2.379,3.4836,.7645;.1936,1.3341,.7399;.5664,2.3851,2.09;-.1888,-.8866,-1.225;-.4744,3.3196,-.6571;-.1092,4.3977,.6956;-1.4287,3.229,.8281;.7758,-1.798,2.8863;5.5832,.696,-.9129;4.9922,-.1782,-2.3452;-2.0155,.4878,-1.4416;-3.5221,-1.8602,1.8195;-4.3265,1.0129,-2.139;-5.8501,-1.2967,1.1385;6.9658,-1.2918,-.2644;6.378,-2.1701,-1.6892;7.4007,-.7338,-1.8921; 0.4974335 0.0917327 0.0876770 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= 616 RedAO= T EigKep= 1.21D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.59D-07 NBFU= 615 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= 621 621 621 621 621 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.65959593120 -2079.65959593117 0.000000000035 -2079.65959593121 -0.000000000046 -2079.65959593 3 2.073876257432e+03 -9.432377327718e+03 3.014421341128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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 4.6201 268.36 0.3705 0.000 91 95 -0.11765 94 95 0.62646 94 96 -0.27089 -2079.48981150 2 Singlet-A 4.6837 264.71 0.1267 0.000 91 95 0.23239 94 95 0.29769 94 96 0.59054 3 Singlet-A 5.1509 240.70 0.0264 0.000 93 95 0.68244 93 97 0.10327 4 Singlet-A 5.3295 232.64 0.0080 0.000 92 95 0.60451 92 97 0.13384 93 97 -0.22738 94 97 -0.20037 5 Singlet-A 5.3585 231.38 0.0178 0.000 91 95 -0.18965 92 96 0.30355 93 96 0.55193 94 96 0.12173 94 97 -0.18130 6 Singlet-A 5.4059 229.35 0.0136 0.000 92 95 0.26123 93 96 0.17503 93 97 0.14894 94 97 0.58949 7 Singlet-A 5.5142 224.85 0.0040 0.000 92 95 0.21089 92 97 -0.35158 93 95 -0.10843 93 97 0.46478 94 97 -0.22434 8 Singlet-A 5.6698 218.67 0.0025 0.000 92 97 0.10868 94 98 0.49189 94 99 -0.43209 94 102 0.11472 9 Singlet-A 5.7290 216.42 0.0038 0.000 91 95 -0.14211 92 96 0.57094 93 96 -0.37580 10 Singlet-A 5.8425 212.21 0.0506 0.000 88 95 0.15026 89 95 0.11232 90 95 -0.16410 90 96 0.24428 91 95 0.48877 92 96 0.23438 94 96 -0.17809 94 100 -0.12779 PT40336.800S 2024-02-14T14:32:21.000 -101.56138 -88.86439 -77.19747 -19.18220 -19.16978 -19.10293 -14.41731 -14.34861 -10.25012 -10.24838 -10.24715 -10.24474 -10.22274 -10.21420 -10.20842 -10.20522 -10.20427 -10.20275 -10.19970 -10.17900 -10.17889 -10.16943 -9.47592 -7.95114 -7.24052 -7.23074 -7.23043 -6.67973 -5.91472 -5.91114 -5.90531 -4.84215 -4.84142 -4.83987 -1.11098 -1.07754 -1.06235 -0.99016 -0.91296 -0.88049 -0.83451 -0.82261 -0.80853 -0.78626 -0.77862 -0.75700 -0.74172 -0.68719 -0.66250 -0.65161 -0.64550 -0.62187 -0.60381 -0.59739 -0.58337 -0.56423 -0.53868 -0.51295 -0.50658 -0.50216 -0.49419 -0.48741 -0.48054 -0.46894 -0.46330 -0.45443 -0.45190 -0.44479 -0.43852 -0.43254 -0.42707 -0.41616 -0.41016 -0.40591 -0.40120 -0.39952 -0.38833 -0.38398 -0.37021 -0.36624 -0.36241 -0.35185 -0.34998 -0.34261 -0.32642 -0.32510 -0.32144 -0.31072 -0.30530 -0.29629 -0.28444 -0.26897 -0.26169 -0.23935 -0.05220 -0.04067 -0.01972 -0.00554 -0.00175 0.00159 0.00602 0.00896 0.01509 0.01611 0.02005 0.02248 0.03026 0.03204 0.03618 0.03807 0.03910 0.04730 0.04831 0.05006 0.05591 0.05821 0.05980 0.06345 0.06720 0.06820 0.07035 0.07495 0.07604 0.07948 0.08625 0.08794 0.09134 0.09274 0.09694 0.09960 0.10640 0.10880 0.11047 0.11323 0.11648 0.12060 0.12209 0.12660 0.12798 0.12930 0.13299 0.13468 0.14090 0.14280 0.14325 0.14651 0.15248 0.15264 0.15480 0.15659 0.16006 0.16349 0.16540 0.16916 0.17113 0.17309 0.17823 0.18299 0.18357 0.18498 0.18991 0.19027 0.19452 0.19616 0.19953 0.20251 0.20478 0.20812 0.21106 0.21313 0.21720 0.21851 0.21983 0.22372 0.22556 0.22721 0.22861 0.23267 0.23712 0.23978 0.24368 0.24424 0.24826 0.25165 0.25489 0.25648 0.25821 0.25992 0.26710 0.26905 0.27235 0.27492 0.27948 0.28526 0.28861 0.29673 0.29840 0.30464 0.30553 0.31115 0.31272 0.31601 0.32171 0.32507 0.32797 0.32888 0.33248 0.33948 0.34484 0.35223 0.35330 0.35624 0.36236 0.36715 0.37527 0.37899 0.38695 0.38839 0.38898 0.39523 0.39940 0.40246 0.41307 0.41976 0.42378 0.43179 0.43870 0.44356 0.44779 0.45226 0.45316 0.46031 0.46376 0.46874 0.47793 0.48149 0.48979 0.49354 0.49974 0.50971 0.51758 0.52723 0.52768 0.53083 0.54036 0.54707 0.54811 0.55137 0.55934 0.57505 0.57693 0.58473 0.58852 0.59679 0.60537 0.60869 0.61555 0.61777 0.62367 0.63422 0.63590 0.64057 0.64532 0.65418 0.66263 0.66640 0.66704 0.67118 0.67723 0.67942 0.68410 0.68958 0.69496 0.69717 0.70493 0.70830 0.71535 0.72284 0.72793 0.73136 0.74019 0.74296 0.75447 0.75543 0.76697 0.77040 0.77309 0.78824 0.78942 0.79735 0.80620 0.81910 0.82125 0.83344 0.83820 0.84378 0.84926 0.85244 0.85822 0.86130 0.86666 0.87076 0.87392 0.87716 0.88556 0.89320 0.90228 0.90746 0.91640 0.92884 0.93078 0.93697 0.94163 0.95463 0.95588 0.96579 0.97481 0.97710 0.98281 0.99018 1.00133 1.00779 1.01559 1.02575 1.03865 1.04516 1.04781 1.05892 1.06382 1.06492 1.07564 1.08266 1.08864 1.09421 1.11207 1.12485 1.12747 1.14042 1.15155 1.16956 1.17456 1.18863 1.19242 1.20399 1.20817 1.21378 1.23527 1.23990 1.24830 1.26962 1.28024 1.28636 1.28779 1.29092 1.29507 1.31316 1.32938 1.35315 1.36223 1.37733 1.38742 1.42529 1.43586 1.44579 1.46100 1.47547 1.48938 1.49468 1.49724 1.50362 1.51102 1.52061 1.53216 1.54424 1.54662 1.55070 1.56174 1.56965 1.58325 1.59076 1.59310 1.60061 1.60423 1.60939 1.61973 1.62079 1.62953 1.63123 1.63685 1.64449 1.66560 1.66733 1.67892 1.68791 1.68833 1.69230 1.70633 1.71104 1.71813 1.72488 1.73514 1.73744 1.74824 1.75063 1.76204 1.77326 1.78291 1.79159 1.79648 1.81572 1.82756 1.83505 1.84366 1.85218 1.86417 1.87328 1.89158 1.89729 1.90921 1.91550 1.92033 1.93402 1.94872 1.95551 1.97048 1.97283 1.98362 1.99366 2.00378 2.01258 2.02440 2.04405 2.05125 2.05391 2.06064 2.07455 2.07741 2.08599 2.09445 2.09988 2.10811 2.13516 2.15139 2.16243 2.17544 2.20085 2.22163 2.22751 2.24610 2.25861 2.27996 2.29365 2.31200 2.31902 2.32853 2.33426 2.34409 2.35590 2.36789 2.39303 2.40375 2.42246 2.44319 2.45105 2.45748 2.47499 2.48492 2.50779 2.52573 2.53007 2.53949 2.54051 2.55761 2.56499 2.56649 2.57738 2.60472 2.60647 2.61252 2.61687 2.62470 2.63214 2.63885 2.65242 2.66366 2.66520 2.67498 2.68946 2.70703 2.71698 2.72952 2.73401 2.73605 2.74969 2.76666 2.77241 2.77662 2.78259 2.78971 2.80465 2.81419 2.82371 2.83696 2.85400 2.85440 2.85817 2.86248 2.88427 2.88909 2.89244 2.89897 2.90238 2.91232 2.92259 2.93085 2.93713 2.95516 2.98041 3.00032 3.01945 3.04478 3.06087 3.06739 3.07772 3.08648 3.09114 3.13198 3.17293 3.17809 3.20137 3.21474 3.22613 3.24329 3.28667 3.33281 3.34387 3.35997 3.37327 3.40687 3.44843 3.48428 3.54322 3.58942 3.59633 3.61099 3.70486 3.73169 3.74193 3.76677 3.78914 3.80268 3.80478 3.80582 3.81533 3.84458 3.87993 3.92659 3.97790 3.98438 4.01562 4.12358 4.13684 4.14174 4.17737 4.20401 4.21799 4.23937 4.24383 4.59419 4.83063 5.01106 5.07559 5.08066 5.09974 5.10453 5.14436 5.18210 5.27161 5.44537 5.46330 5.69389 7.30559 7.94679 9.77384 13.95841 14.00745 14.08793 17.36377 17.46203 17.47884 23.56345 23.77021 23.83691 23.84015 23.89928 23.90858 23.94454 23.96006 23.99698 24.00586 24.02386 24.08498 24.12784 24.16279 25.82624 26.11254 26.59911 35.53814 35.57004 49.89229 49.93410 49.95694 163.42538 189.13470 215.76437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.387582 0.129951 0.008804 -0.121157 -0.073621 -0.256700 0.472379 -0.088520 -0.662493 0.046187 0.089802 -0.773604 -0.041194 -0.302456 -0.664640 -0.156524 0.435672 -0.061749 -0.908910 -0.685767 -0.472013 0.742118 0.244108 0.191080 0.205310 0.153900 0.163609 0.149577 0.139052 0.154759 0.138418 0.173434 0.186867 0.135185 0.155676 0.152513 0.153309 0.154021 0.157677 0.148354 -0.00000 2.2437 1.6300 -0.4367 2.8075 -145.6055 -150.3327 -153.9229 4.1058 -5.5437 -0.4238 4.3482 -0.3790 -3.9692 4.1058 -5.5437 -0.4238 223.4500 19.3405 -8.4664 12.1251 -16.6196 -20.8333 13.4337 -4.9587 3.6270 15.1425 -12638.7146 -1909.1336 -1178.2934 24.3356 -474.1246 14.8411 19.4566 22.1376 -18.4854 -2498.7699 -2292.8841 -498.5450 -53.4148 -4.0500 -42.3599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 APULGAR 2024-02-14T00:00:00.000 0 Electronic spectrum Pyraclofos CONF434 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.6595959 RMSD=7.982e-10 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.4789252515 -2.270062755 0.7031550259 0 3.5524280208 -0.3655045799 -0.7137831939 0 2.7191115501 1.1530108782 0.4935851878 0 1.7177232924 2.0433300333 -0.4393636616 0 3.8669275162 2.255939663 0.6243030079 0 2.1049601682 0.6339747362 1.7400128409 0 -1.451052246 0.5265355129 -0.8098093898 0 -1.1595986097 0.7477654203 -2.1162560254 0 2.7049267586 -1.8581456522 -0.0047899072 0 1.3555176292 -2.1681774497 -0.6469875117 0 0.5118444019 1.4845321071 -0.8031372735 0 -2.6476242971 -0.1414788012 -0.4455440621 0 -0.463341168 0.9707019032 0.0226836307 0 0.0345258246 1.3271920694 -2.1193383064 0 0.6974070239 -3.3932976871 -0.0037638979 0 4.9597241459 2.0499644218 1.5670108032 0 -2.7134175062 -0.8614883874 0.7487882788 0 -3.7549550597 -0.0864489719 -1.2939485762 0 -3.8921971467 -1.5084143555 1.1067557493 0 -4.928289751 -0.7440368392 -0.9437150693 0 5.8660977419 3.2579951152 1.4753769669 0 -4.9917463685 -1.4460080254 0.2572053975 0 2.6106983331 -1.6948796223 1.069257029 0 3.4185861122 -2.6689430163 -0.1707670738 0 0.6999882633 -1.3019534479 -0.5411694061 0 1.4875755578 -2.3282941625 -1.7212599888 0 -0.4994018769 0.8945149276 1.0946070113 0 0.53027729 -3.2328552393 1.0659049573 0 1.318915394 -4.2874767095 -0.1136121375 0 -0.2709469358 -3.6001568411 -0.46626658 0 0.5143395808 1.606041501 -3.044294903 0 5.48583 1.1299304866 1.2941974635 0 4.5360485427 1.9311964786 2.5672857269 0 -1.8466768994 -0.9408986065 1.3926190048 0 -3.6851103247 0.4654779187 -2.2211938296 0 -3.9497205165 -2.0691017047 2.0305395715 0 -5.7915362676 -0.7060639606 -1.5953826098 0 6.2671876399 3.3627994749 0.4653373726 0 5.3198983081 4.1681459292 1.7306662939 0 6.7009305906 3.1445427533 2.1723738758 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4789,-2.2701,.7032;3.5524,-.3655,-.7138;2.7191,1.153,.4936;1.7177,2.0433,-.4394;3.8669,2.2559,.6243;2.105,.634,1.74;-1.4511,.5265,-.8098;-1.1596,.7478,-2.1163;2.7049,-1.8581,-.0048;1.3555,-2.1682,-.647;.5118,1.4845,-.8031;-2.6476,-.1415,-.4455;-.4633,.9707,.0227;.0345,1.3272,-2.1193;.6974,-3.3933,-.0038;4.9597,2.05,1.567;-2.7134,-.8615,.7488;-3.755,-.0864,-1.2939;-3.8922,-1.5084,1.1068;-4.9283,-.744,-.9437;5.8661,3.258,1.4754;-4.9917,-1.446,.2572;2.6107,-1.6949,1.0693;3.4186,-2.6689,-.1708;.7,-1.302,-.5412;1.4876,-2.3283,-1.7213;-.4994,.8945,1.0946;.5303,-3.2329,1.0659;1.3189,-4.2875,-.1136;-.2709,-3.6002,-.4663;.5143,1.606,-3.0443;5.4858,1.1299,1.2942;4.536,1.9312,2.5673;-1.8467,-.9409,1.3926;-3.6851,.4655,-2.2212;-3.9497,-2.0691,2.0305;-5.7915,-.7061,-1.5954;6.2672,3.3628,.4653;5.3199,4.1681,1.7307;6.7009,3.1445,2.1724; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/gas/CONF434/ #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 Pyraclofos CONF434 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1176 A 1044 A 1044 1519 1176 94 94 2264.4637416303 40 40 40 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 -0.0436084037 0.000000 10.308400 0.000000 9.816580 2.111408 0.000000 9.332511 3.040383 1.632740 0.000000 11.292811 2.959959 1.597191 2.407419 0.000000 9.120943 3.019145 1.483294 2.624103 2.641989 0.000000 5.948910 5.083284 4.413794 3.532568 5.773078 4.377026 0.000000 6.734360 5.040783 4.692535 3.573435 5.920407 5.053821 1.356721 0.000000 9.220304 1.857123 3.052154 4.047831 4.321076 3.100800 4.858696 5.116993 0.000000 7.950582 2.842623 3.767039 4.232150 5.243679 3.756527 3.894204 4.121563 1.526251 0.000000 8.076928 3.560305 2.581361 1.377944 3.726827 3.119147 2.184208 2.249628 4.076820 3.752127 0.000000 4.530921 6.209894 5.599957 4.881566 7.023644 5.288199 1.417998 2.407541 5.638352 4.491462 3.571278 0.000000 6.866793 4.295839 3.222265 2.474078 4.556864 3.107857 1.365980 2.260429 4.247476 3.689074 1.377312 2.495451 0.000000 7.958125 4.149270 3.750294 2.483611 4.803899 4.434167 2.136085 1.327282 4.663554 4.016272 1.408891 3.486045 2.227827 0.000000 7.298023 4.221706 5.000357 5.548668 6.508011 4.608784 4.542101 5.005946 2.527218 1.532242 4.946378 4.686014 4.515809 5.215179 0.000000 12.257715 3.607907 2.641423 3.812631 1.457851 3.191337 7.004867 7.260047 4.777865 5.973677 5.071583 8.168510 5.741027 6.194284 7.089696 0.000000 4.020599 6.453366 5.799630 5.429980 7.282499 5.141566 2.439140 3.634904 5.560545 4.495760 4.279556 1.396128 2.991152 4.535159 4.313944 8.247615 0.000000 4.022015 7.335688 6.829720 5.934348 8.201193 6.637962 2.432716 2.847451 6.821357 5.555995 4.573232 1.396066 3.699434 4.127931 5.694151 9.417801 2.420384 0.000000 2.726566 7.748745 7.153221 6.817373 8.637542 6.399745 3.711257 4.790120 6.699245 5.572200 5.656943 2.413941 4.367869 5.819579 5.084339 9.551461 1.391465 2.793600 0.000000 2.728627 8.492275 8.009205 7.224491 9.424139 7.652968 3.704520 4.219403 7.771024 6.449997 5.880590 2.410951 4.879551 5.504691 6.288923 10.577476 2.789986 1.389892 2.421196 0.000000 13.548260 4.824442 3.911316 4.727648 2.392723 4.593656 8.137790 8.280187 6.193448 7.368386 6.083159 9.366420 6.885044 7.117388 8.552363 1.513026 9.544955 10.555526 10.866410 11.763803 0.000000 1.757737 8.666788 8.140522 7.594582 9.608084 7.542433 4.191177 5.013115 7.712151 6.451888 6.324706 2.773186 5.138282 6.213052 6.018846 10.628696 2.402936 2.405022 1.390913 1.392480 11.895561 0.000000 9.115159 2.415228 2.907513 4.128868 4.169541 2.475732 4.996338 5.507191 1.090464 2.178299 4.244963 5.688377 4.201233 5.092811 2.774289 4.448543 5.398467 6.978061 6.505676 7.860821 5.940836 7.649741 0.000000 9.944022 2.370360 3.941822 5.017031 5.008754 4.035587 5.859423 6.034782 1.092818 2.175731 5.108855 6.577422 5.324828 5.587297 2.820886 5.259569 6.458633 7.706524 7.511754 8.600759 6.620325 8.509549 1.771762 0.000000 7.349992 3.007182 3.342817 3.498152 4.903716 3.305383 2.835933 3.184385 2.148681 1.091449 2.805089 3.544341 2.614618 3.137812 2.159290 5.815937 3.675505 4.678744 4.883283 5.670170 7.179713 5.749261 2.529561 3.065393 0.000000 8.327443 3.021782 4.306008 4.561505 5.672582 4.597457 4.197181 4.077462 2.156213 1.094138 4.041367 4.848659 4.210795 3.953783 2.169883 6.483648 5.089303 5.717744 6.132848 6.654155 7.784380 6.831864 3.074021 2.499774 1.751080 0.000000 6.776613 4.612510 3.284338 2.930612 4.597771 2.695762 2.160521 3.281316 4.365036 3.981703 2.229837 2.839051 1.075232 3.286599 4.585205 5.600026 2.846929 4.155251 4.157557 5.143409 6.800780 5.134243 4.047015 5.445184 2.989778 4.718441 0.000000 7.084312 4.530164 4.935014 5.613733 6.438565 4.229234 4.645104 5.369094 2.786631 2.179119 5.074190 4.684031 4.443589 5.584405 1.094470 6.912257 4.030571 5.816528 4.746962 6.326827 8.412478 5.859997 2.587186 3.192128 2.517910 3.082684 4.253968 0.000000 8.095887 4.553092 5.650499 6.351714 7.060679 5.317375 5.597511 5.958798 2.799021 2.185694 5.868807 5.747427 5.553689 6.098942 1.094484 7.499543 5.361048 6.692234 6.030604 7.229980 8.951866 6.930794 3.128808 2.651704 3.078835 2.539956 5.623087 1.767891 0.000000 6.455671 5.014223 5.696874 5.983684 7.252945 5.332961 4.305840 4.734617 3.478992 2.174537 5.155609 4.196603 4.600960 5.206220 1.092890 7.963542 3.865530 5.016923 4.468024 5.484179 9.405719 5.239248 3.780449 3.816691 2.496010 2.506999 4.763464 1.767603 1.767607 0.000000 8.830250 4.306769 4.193191 2.902589 5.012068 5.134646 3.165600 2.097609 5.102730 4.549658 2.244451 4.450320 3.281139 1.078667 5.854207 6.420487 5.558291 4.914785 6.807982 6.289477 7.197062 7.108579 5.675571 5.913316 3.841424 4.263403 4.320237 6.348931 6.630973 5.862372 0.000000 12.452496 3.163282 2.880320 4.247136 2.082667 3.446013 7.274013 7.479236 4.283619 5.630737 5.409722 8.414051 6.085617 6.434894 6.713665 1.094384 8.455228 9.673168 9.743890 10.815447 2.169352 10.839300 4.036896 4.566296 5.673351 6.085913 5.993184 6.606324 6.978066 7.655942 6.615506 0.000000 11.935460 4.124046 2.864798 4.122556 2.080472 2.877039 7.015926 7.468365 4.932311 6.103458 5.268157 8.060911 5.691348 6.526329 7.049518 1.092775 7.978771 9.365936 9.219512 10.443069 2.172945 10.369226 4.370296 5.468724 5.901789 6.769643 5.347827 6.705802 7.497270 7.931300 6.911563 1.779007 0.000000 4.868240 5.823946 5.102856 4.996672 6.592068 4.268061 2.675925 3.954221 4.848834 3.990020 4.033198 2.158572 2.728472 4.584431 3.799541 7.436583 1.082619 3.404299 2.141949 3.872150 8.782053 3.381680 4.532245 5.757891 3.217981 4.768474 2.296237 3.318090 4.846575 3.606943 5.634493 7.619953 7.097039 0.000000 4.882663 7.439407 6.989763 5.903825 8.266552 7.017440 2.643246 2.543405 7.151521 5.901033 4.545744 2.144226 3.958539 3.819505 6.246087 9.570489 3.394970 1.081335 3.874840 2.154153 10.615478 3.391687 7.425053 8.030651 5.017508 5.900150 4.618154 6.500168 7.216145 5.591571 4.428743 9.844065 9.626283 4.291547 0.000000 2.863427 8.167973 7.564229 7.425122 9.043421 6.637031 4.587838 5.737197 6.962140 5.943443 6.368956 3.397378 5.042493 6.680608 5.242869 9.826483 2.151665 3.875702 1.082153 3.399939 11.181970 2.149134 6.641024 7.713462 5.368612 6.611155 4.643672 4.728131 6.105497 4.702292 7.693403 9.990276 9.396742 2.470340 4.956950 0.000000 2.863891 9.391638 8.958296 8.079884 10.343423 8.676129 4.579981 4.882599 8.720502 7.356467 6.720043 3.394859 5.815440 6.192872 7.201448 11.540625 3.872223 2.149988 3.398942 1.082269 12.690302 2.149247 8.869927 9.524116 6.603510 7.458750 6.148543 7.309750 8.098190 6.334634 6.870899 11.785565 11.442987 4.954313 2.490217 4.289227 0.000000 13.937327 4.760304 4.180049 4.822563 2.647953 5.137647 8.321155 8.286144 6.337901 7.480206 6.185539 9.622034 7.156682 7.047717 8.768544 2.155616 9.928556 10.744103 11.285089 12.007924 1.091804 12.244654 6.270148 6.700827 7.332577 7.746899 7.230155 8.762162 9.129475 9.596762 6.964121 2.506638 3.076445 9.231277 10.707948 11.676499 12.892441 0.000000 13.480302 5.445482 4.169592 4.711639 2.644182 4.777686 8.096982 8.275367 6.794562 7.843376 6.061297 9.316124 6.825446 7.129426 9.030565 2.154809 9.528666 10.469137 10.838602 11.675068 1.091733 11.832997 6.492480 7.346851 7.511777 8.294952 6.707122 8.840656 9.534505 9.819908 7.242791 3.073889 2.513622 8.807747 10.507956 11.176718 12.581117 1.773978 0.000000 14.324286 5.528418 4.758089 5.732905 3.349285 5.254791 9.066543 9.269563 6.762764 8.046567 7.064990 10.249240 7.789322 8.134034 9.138995 2.143914 10.329803 11.479558 11.618946 12.651871 1.093445 12.706680 6.431709 7.075359 7.946443 8.502435 7.620301 8.942731 9.456571 10.052884 8.237386 2.511240 2.512942 9.505811 11.590974 11.859114 13.604591 1.774751 1.774858 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.8617,.278,-1.0292;3.1826,1.2738,1.0644;2.9183,-.2527,-.3702;2.19,-1.5142,.3674;4.3537,-.9376,-.5165;2.2409,.2182,-1.6029;-1.3058,-1.0698,.6153;-1.0294,-1.3628,1.9108;1.9574,2.5262,.4484;.5461,2.3345,.9972;.8536,-1.3915,.6803;-2.6286,-.7462,.22;-.1874,-1.0877,-.1688;.2828,-1.5563,1.9579;-.4207,3.3815,.4343;5.3789,-.295,-1.3298;-2.8489,.0711,-.8903;-3.7088,-1.238,.955;-4.1486,.3792,-1.28;-5.007,-.9192,.5746;6.6053,-1.1801,-1.289;-5.2192,-.1175,-.544;1.974,2.4838,-.6411;2.379,3.4836,.7645;.1936,1.3341,.7399;.5664,2.3851,2.09;-.1888,-.8866,-1.225;-.4744,3.3196,-.6571;-.1092,4.3977,.6956;-1.4287,3.229,.8281;.7758,-1.798,2.8863;5.5832,.696,-.9129;4.9922,-.1782,-2.3452;-2.0155,.4878,-1.4416;-3.5221,-1.8602,1.8195;-4.3265,1.0129,-2.139;-5.8501,-1.2967,1.1385;6.9658,-1.2918,-.2644;6.378,-2.1701,-1.6892;7.4007,-.7338,-1.8921; 0.4974335 0.0917327 0.0876770 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= 1044 RedAO= T EigKep= 1.13D-06 NBF= 1044 NBsUse= 1042 1.00D-06 EigRej= 8.01D-07 NBFU= 1042 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= 1132 1132 1132 1132 1132 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.66450381964 -2079.76695699292 -0.102453173276 -2079.76493378492 0.002023208001 -2079.76916845347 -0.004234668555 -2079.76921761345 -0.000049159975 -2079.76924052259 -0.000022909137 -2079.76924236881 -0.000001846220 -2079.76924259101 -0.000000222209 -2079.76924262603 -0.000000035012 -2079.76924262917 -0.000000003140 -2079.76924262963 -0.000000000460 -2079.76924262966 -0.000000000038 -2079.76924262965 0.000000000015 -2079.76924263 13 2.073467129063e+03 -9.432844385992e+03 3.015187881073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243927889 LenY= 4242543737 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. PT38494.400S 2024-02-14T14:59:12.000 -101.55905 -88.86184 -77.18088 -19.18064 -19.16873 -19.09837 -14.41498 -14.34679 -10.24758 -10.24532 -10.24404 -10.24216 -10.21943 -10.21122 -10.20592 -10.20287 -10.20196 -10.20053 -10.19750 -10.17726 -10.17694 -10.16763 -9.47374 -7.94764 -7.23761 -7.22896 -7.22862 -6.65901 -5.91073 -5.90765 -5.90273 -4.82198 -4.82123 -4.81921 -1.10344 -1.07254 -1.05664 -0.97995 -0.90966 -0.87689 -0.83137 -0.81922 -0.80449 -0.78338 -0.77606 -0.75346 -0.73880 -0.68262 -0.65915 -0.64896 -0.64290 -0.61882 -0.60167 -0.59489 -0.58021 -0.56102 -0.53413 -0.50959 -0.50404 -0.49996 -0.49184 -0.48484 -0.47831 -0.46669 -0.46051 -0.45206 -0.44933 -0.44308 -0.43698 -0.43066 -0.42410 -0.41456 -0.40924 -0.40476 -0.39936 -0.39743 -0.38646 -0.38182 -0.36828 -0.36459 -0.36080 -0.35101 -0.34876 -0.34063 -0.32495 -0.32391 -0.31967 -0.30937 -0.30343 -0.29526 -0.28362 -0.26770 -0.26046 -0.23795 -0.05184 -0.04077 -0.02043 -0.00538 -0.00323 0.00183 0.00632 0.00856 0.01378 0.01518 0.01901 0.02161 0.02855 0.03099 0.03465 0.03677 0.03808 0.04475 0.04686 0.04886 0.05491 0.05577 0.05878 0.06208 0.06582 0.06683 0.06887 0.07322 0.07421 0.07829 0.08464 0.08593 0.09009 0.09130 0.09480 0.09758 0.10479 0.10708 0.10826 0.11106 0.11491 0.11855 0.11998 0.12337 0.12582 0.12797 0.13055 0.13139 0.13704 0.14015 0.14108 0.14316 0.14773 0.15014 0.15065 0.15277 0.15716 0.15893 0.16181 0.16385 0.16775 0.16890 0.17340 0.17747 0.17902 0.18184 0.18350 0.18496 0.18969 0.19048 0.19414 0.19690 0.20080 0.20366 0.20435 0.20646 0.20928 0.20962 0.21503 0.21720 0.21928 0.22061 0.22115 0.22361 0.22545 0.23276 0.23464 0.23701 0.23891 0.24226 0.24497 0.24751 0.24924 0.25166 0.25395 0.25770 0.25900 0.26542 0.26778 0.27107 0.27690 0.27886 0.28271 0.28455 0.28814 0.29029 0.29280 0.29656 0.29798 0.30031 0.30578 0.30675 0.30755 0.31312 0.31871 0.31986 0.32539 0.32862 0.33048 0.33126 0.33514 0.33746 0.34100 0.34158 0.35138 0.35564 0.35922 0.36096 0.36424 0.36902 0.37049 0.37297 0.37388 0.37999 0.38456 0.38858 0.39054 0.39634 0.39911 0.40186 0.40463 0.40895 0.41347 0.41704 0.41994 0.42280 0.42858 0.42919 0.43317 0.43419 0.43794 0.44185 0.44379 0.45106 0.45350 0.45632 0.46241 0.46453 0.46902 0.47346 0.47728 0.48038 0.48382 0.49179 0.49282 0.50135 0.50297 0.51072 0.51278 0.51495 0.51683 0.52355 0.52870 0.53139 0.53718 0.53971 0.54357 0.54700 0.55270 0.55592 0.55648 0.56211 0.56570 0.56780 0.57094 0.57425 0.57954 0.58326 0.58958 0.59114 0.59390 0.59554 0.59758 0.60282 0.60689 0.61211 0.61390 0.61606 0.61851 0.62223 0.62615 0.63141 0.63782 0.64225 0.64748 0.65265 0.65387 0.65775 0.66126 0.66628 0.66932 0.67218 0.67432 0.67817 0.68504 0.68957 0.69600 0.69790 0.69979 0.70269 0.70597 0.71146 0.71666 0.71886 0.72184 0.72777 0.73458 0.73546 0.73814 0.74814 0.75097 0.75613 0.75972 0.76337 0.76844 0.77082 0.78340 0.78527 0.78979 0.79453 0.80198 0.80572 0.81124 0.81854 0.82334 0.82759 0.83148 0.83560 0.84056 0.84680 0.85200 0.85789 0.85860 0.86373 0.87003 0.87787 0.87905 0.88484 0.89086 0.89651 0.89935 0.90596 0.91111 0.92706 0.92795 0.93399 0.93590 0.94229 0.95169 0.95784 0.96724 0.97117 0.97367 0.98204 0.99088 0.99284 0.99793 1.00510 1.00861 1.01206 1.01888 1.02525 1.03061 1.03659 1.04491 1.05147 1.05364 1.06190 1.06694 1.07566 1.07858 1.08036 1.08677 1.08930 1.09222 1.09708 1.10079 1.10628 1.11187 1.11297 1.11650 1.12153 1.12572 1.12728 1.13649 1.14167 1.14400 1.14586 1.14884 1.15191 1.15700 1.15927 1.16147 1.16841 1.17054 1.17467 1.17784 1.18181 1.19007 1.19237 1.19981 1.20027 1.20220 1.20816 1.21046 1.21237 1.21492 1.22330 1.22473 1.22738 1.23028 1.23518 1.24267 1.24851 1.25399 1.25955 1.26147 1.26676 1.26979 1.27701 1.27979 1.28105 1.28595 1.28985 1.29505 1.29926 1.30224 1.30761 1.30941 1.31384 1.31838 1.32186 1.32475 1.33156 1.33809 1.34044 1.34887 1.35304 1.35712 1.36283 1.37063 1.37119 1.38018 1.38236 1.38884 1.39230 1.39807 1.40072 1.40594 1.41102 1.41443 1.42075 1.42363 1.43295 1.43467 1.44011 1.44905 1.45395 1.45970 1.46750 1.47053 1.47526 1.47927 1.48798 1.49614 1.49725 1.51239 1.51373 1.52215 1.52412 1.52813 1.53248 1.54034 1.54928 1.55438 1.56535 1.56929 1.57177 1.57898 1.58693 1.59771 1.60808 1.61245 1.62178 1.62269 1.62994 1.63807 1.65146 1.65227 1.66794 1.67059 1.67754 1.68535 1.69525 1.69973 1.70706 1.71372 1.72046 1.73016 1.73552 1.75455 1.76213 1.76866 1.78220 1.79739 1.80624 1.81113 1.82359 1.83733 1.85118 1.85390 1.85808 1.86942 1.87016 1.88260 1.88973 1.90305 1.91018 1.91343 1.92079 1.93458 1.94246 1.95304 1.96232 1.96597 1.97427 1.97698 1.98003 1.98563 1.99364 1.99735 2.00543 2.00818 2.00977 2.02413 2.02964 2.03953 2.04197 2.05641 2.06532 2.07273 2.07532 2.08618 2.09681 2.10305 2.11534 2.11947 2.12036 2.12885 2.13069 2.14831 2.15850 2.16724 2.17362 2.17779 2.18943 2.19873 2.20339 2.20733 2.20922 2.22610 2.23382 2.23540 2.25200 2.25622 2.26660 2.28119 2.29591 2.30753 2.31894 2.32353 2.32685 2.34681 2.35779 2.36267 2.36627 2.37595 2.38720 2.40003 2.41075 2.41776 2.42861 2.45650 2.47197 2.48456 2.48941 2.50398 2.51472 2.53847 2.54213 2.55365 2.56133 2.57441 2.59906 2.61217 2.62717 2.63303 2.64314 2.65234 2.65693 2.67291 2.69472 2.71092 2.71827 2.72661 2.74153 2.75730 2.78027 2.79212 2.79687 2.80052 2.81029 2.81428 2.82314 2.83511 2.84522 2.85264 2.86259 2.86583 2.87437 2.87834 2.88275 2.89174 2.89937 2.90558 2.90936 2.91454 2.92019 2.92477 2.93287 2.95018 2.95684 2.96517 2.97167 2.97835 2.98751 2.99614 3.00650 3.01288 3.02538 3.02902 3.03864 3.04684 3.05708 3.06388 3.06800 3.07526 3.08746 3.09710 3.10178 3.11185 3.12606 3.13143 3.13581 3.14565 3.16517 3.17026 3.17805 3.18108 3.19286 3.20715 3.21423 3.22111 3.23201 3.23280 3.24037 3.24584 3.25669 3.26852 3.27091 3.27823 3.28886 3.29268 3.29835 3.30869 3.31546 3.32818 3.33606 3.33786 3.34396 3.35416 3.36093 3.37698 3.38679 3.39087 3.39450 3.40430 3.40971 3.42613 3.43612 3.44432 3.45456 3.45835 3.47620 3.48863 3.49010 3.50773 3.52062 3.52783 3.54680 3.55702 3.56359 3.56988 3.57154 3.58867 3.59960 3.60533 3.61233 3.62061 3.62346 3.63717 3.64642 3.65271 3.65428 3.67003 3.67338 3.68065 3.68977 3.70137 3.71205 3.72798 3.73719 3.75001 3.76168 3.76915 3.78714 3.80051 3.81967 3.82625 3.83639 3.84382 3.86643 3.87689 3.88000 3.88715 3.90346 3.91479 3.92469 3.92963 3.93948 3.96369 3.96754 3.98908 4.00427 4.02933 4.06314 4.06585 4.07168 4.08161 4.09148 4.09464 4.10801 4.12971 4.13599 4.15957 4.17622 4.18970 4.20490 4.21325 4.22026 4.22953 4.25101 4.25659 4.26873 4.27711 4.28475 4.28702 4.29192 4.29326 4.30094 4.30514 4.30959 4.31935 4.32610 4.33728 4.34830 4.35835 4.36195 4.36666 4.37830 4.38832 4.39022 4.40132 4.41588 4.42326 4.44060 4.44507 4.45052 4.46790 4.47692 4.49032 4.49300 4.51199 4.51878 4.53016 4.53460 4.54032 4.54383 4.54844 4.55581 4.56556 4.57474 4.58637 4.59758 4.61187 4.62318 4.63636 4.64247 4.65749 4.67778 4.69530 4.70857 4.71591 4.72784 4.75195 4.76694 4.78768 4.79745 4.80607 4.81711 4.83620 4.84485 4.84732 4.86051 4.88155 4.88947 4.92765 4.95388 4.97714 5.00824 5.05540 5.06652 5.07610 5.08989 5.10692 5.12163 5.12890 5.13441 5.15362 5.18226 5.18828 5.20555 5.21305 5.22196 5.23810 5.24612 5.26198 5.26738 5.28516 5.31440 5.35023 5.36965 5.37100 5.38500 5.39943 5.40694 5.42371 5.44836 5.47270 5.49510 5.49964 5.50701 5.55148 5.55945 5.58815 5.60316 5.62024 5.67468 5.68468 5.72467 5.73083 5.74301 5.74898 5.76087 5.77066 5.77658 5.79818 5.82434 5.83029 5.85561 5.86103 5.87034 5.89257 5.89551 5.90938 5.94296 5.96910 6.00315 6.02121 6.13488 6.20046 6.22724 6.35756 6.40192 6.50457 6.54443 6.62555 6.71625 6.94118 7.07241 7.10394 7.12500 7.14916 7.15228 7.16106 7.17269 7.17861 7.18541 7.20416 7.24135 7.24832 7.26381 7.26769 7.27309 7.28892 7.30005 7.33280 7.34471 7.35689 7.38916 7.41015 7.41195 7.41734 7.42255 7.42839 7.45440 7.46758 7.51379 7.54446 7.58549 7.60755 7.61765 7.62286 7.64084 7.65691 7.66530 7.69678 7.73410 7.76351 7.81425 7.84382 7.85401 7.86953 7.87705 7.88758 7.91919 7.93603 7.93983 8.01220 8.02603 8.03395 8.06723 8.07733 8.19389 8.20147 8.21555 8.24195 8.25817 8.27184 8.30000 8.31342 8.33225 8.34586 8.39253 8.40790 8.44980 8.47810 8.47930 8.59876 8.65082 9.36865 10.02973 10.18955 10.50226 10.51589 10.60854 10.77377 10.78946 10.97576 11.02394 11.48152 12.20299 14.14945 14.25572 14.31805 14.39420 14.39792 14.41621 14.43919 14.44452 14.45593 14.47042 14.51759 14.56294 14.57037 14.69864 14.82220 14.90727 15.05884 15.12230 17.53880 17.78164 17.93176 23.94043 24.15760 24.21845 24.36022 24.48565 24.50576 24.59192 24.94650 24.96394 25.23314 25.35900 25.40390 25.49957 25.78863 26.04162 27.12564 28.10499 36.13538 36.22754 50.12189 50.18353 50.23770 164.40475 189.34283 216.03632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.247449 -0.470572 1.106957 -0.707821 -0.438580 -0.531878 -0.292465 -0.567684 -0.531797 -0.085331 1.073330 0.046462 -0.219972 -0.151421 -0.665107 0.049016 -0.138899 -0.094801 -0.301243 -0.612125 -0.490715 0.963949 0.223316 0.166241 0.433930 0.165111 0.223844 0.165138 0.149282 0.152044 0.186425 0.186989 0.181260 0.170040 0.157751 0.147491 0.149324 0.148263 0.151821 0.149877 -0.00000 2.3306 1.4445 -0.3365 2.7625 -145.2612 -149.3166 -153.2323 3.4136 -5.0347 -0.3568 4.0088 -0.0466 -3.9623 3.4136 -5.0347 -0.3568 225.4322 17.0961 -8.7483 14.0687 -18.9236 -18.2838 14.0897 -4.6626 3.3426 14.2486 -12631.1669 -1904.5648 -1175.0916 14.6438 -457.5488 10.0237 18.6621 22.4845 -17.7769 -2485.8735 -2289.2907 -498.0048 -50.0019 -3.0432 -41.0477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 APULGAR 2024-02-14T00:00:00.000 0 Single Point Pyraclofos CONF434 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.7692426 RMSD=3.771e-09 Dipole=1.0287165,-0.242607,0.2531955 Quadrupole=3.4504284,-1.0616335,-2.3887948,-0.8315271,4.3423919,0.6219952 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.4789252515 -2.270062755 0.7031550259 0 3.5524280208 -0.3655045799 -0.7137831939 0 2.7191115501 1.1530108782 0.4935851878 0 1.7177232924 2.0433300333 -0.4393636616 0 3.8669275162 2.255939663 0.6243030079 0 2.1049601682 0.6339747362 1.7400128409 0 -1.451052246 0.5265355129 -0.8098093898 0 -1.1595986097 0.7477654203 -2.1162560254 0 2.7049267586 -1.8581456522 -0.0047899072 0 1.3555176292 -2.1681774497 -0.6469875117 0 0.5118444019 1.4845321071 -0.8031372735 0 -2.6476242971 -0.1414788012 -0.4455440621 0 -0.463341168 0.9707019032 0.0226836307 0 0.0345258246 1.3271920694 -2.1193383064 0 0.6974070239 -3.3932976871 -0.0037638979 0 4.9597241459 2.0499644218 1.5670108032 0 -2.7134175062 -0.8614883874 0.7487882788 0 -3.7549550597 -0.0864489719 -1.2939485762 0 -3.8921971467 -1.5084143555 1.1067557493 0 -4.928289751 -0.7440368392 -0.9437150693 0 5.8660977419 3.2579951152 1.4753769669 0 -4.9917463685 -1.4460080254 0.2572053975 0 2.6106983331 -1.6948796223 1.069257029 0 3.4185861122 -2.6689430163 -0.1707670738 0 0.6999882633 -1.3019534479 -0.5411694061 0 1.4875755578 -2.3282941625 -1.7212599888 0 -0.4994018769 0.8945149276 1.0946070113 0 0.53027729 -3.2328552393 1.0659049573 0 1.318915394 -4.2874767095 -0.1136121375 0 -0.2709469358 -3.6001568411 -0.46626658 0 0.5143395808 1.606041501 -3.044294903 0 5.48583 1.1299304866 1.2941974635 0 4.5360485427 1.9311964786 2.5672857269 0 -1.8466768994 -0.9408986065 1.3926190048 0 -3.6851103247 0.4654779187 -2.2211938296 0 -3.9497205165 -2.0691017047 2.0305395715 0 -5.7915362676 -0.7060639606 -1.5953826098 0 6.2671876399 3.3627994749 0.4653373726 0 5.3198983081 4.1681459292 1.7306662939 0 6.7009305906 3.1445427533 2.1723738758