Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization Quinalphos CONF7 gas EM64L-G16RevC.01 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 78 78 524 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C12H15N2O3PS)] C1[X(C12H15N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.17876099999984 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6103,2.1791,.7051;1.9172,.5314,-.2087;.7291,.0683,-1.2589;3.1256,.4704,-1.2378;2.2011,-.7804,.6347;-.8177,-.3057,.3835;-2.7398,-.5731,-1.6258;-2.1109,-.5651,.6969;-3.0825,-.7035,-.3195;-.5286,-.1844,-.8668;3.659,1.6441,-1.8624;1.8984,-.9107,2.0318;-2.4937,-.7006,2.0438;-4.4185,-.9798,.0263;-1.502,-.3165,-1.9004;-3.8002,-.9685,2.3551;-4.7689,-1.1102,1.3431;2.7481,2.2062,-2.9305;1.3639,-2.2985,2.2875;3.8696,2.3984,-1.101;4.6069,1.3207,-2.2902;2.8214,-.7353,2.5874;1.1758,-.1523,2.3336;-1.7406,-.5831,2.8116;-5.144,-1.0822,-.7695;-1.2112,-.2065,-2.9394;-4.0956,-1.0704,3.3908;2.4916,1.4523,-3.6738;1.8285,2.6052,-2.5031;3.2554,3.0251,-3.4413;.4265,-2.461,1.7577;2.0739,-3.0665,1.9825;1.1756,-2.4233,3.3544;-5.7949,-1.3214,1.6127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5802634/Gau-851149.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5802634/" chk=/home/apulgar/almacen/pesticidas/G1/Quinalphos/gaussian/gas/CONF7/opt-b3lyp #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 Quinalphos CONF7 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 32 31 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9089 1.652 1.5884 1.5852 1.3415 1.4326 1.4354 1.3556 1.289 1.3568 1.2936 1.413 1.4067 1.4074 1.4259 1.5121 1.0922 1.0891 1.509 1.0915 1.0902 1.3695 1.0819 1.3688 1.0817 1.0845 1.4081 1.0819 1.0816 1.0894 1.0897 1.0903 1.0889 1.0895 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 115.5136 117.75 119.2357 97.1499 103.5942 100.172 122.7678 122.2911 123.7236 117.1446 117.7161 120.5566 119.9607 119.4826 120.6294 119.684 119.6866 120.7687 116.4578 122.7721 112.8483 109.4902 104.595 110.5997 110.929 108.1244 108.8556 107.6123 110.2513 111.1606 110.9785 107.9263 119.7427 118.6595 121.5967 119.8731 118.3241 121.8027 121.1786 118.6844 120.1364 120.8392 119.7741 119.3865 120.3754 120.0788 119.5457 111.5071 111.5583 109.2612 108.7986 108.0384 107.5356 111.0815 111.7137 109.405 108.6329 108.0808 107.8041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 34 -61.5763 172.9846 70.6599 -23.2514 100.5637 -154.1777 17.3911 -112.6378 147.3717 -12.3281 168.0901 -73.4144 50.2364 165.9041 140.6202 -98.8074 18.6657 0.4969 -179.6056 -179.7921 -0.2374 -0.1647 179.864 0.4311 -179.839 -0.3128 179.6585 179.7891 -0.2396 -179.7138 0.6547 0.1849 -179.4466 -179.906 0.0271 0.1224 -179.9444 179.3291 -0.397 -0.2435 -179.9696 -54.3662 67.5106 -173.7238 -177.4017 -55.5249 63.2407 62.6278 -175.4953 -56.7297 -63.4434 58.0291 177.3181 178.1944 -60.3331 58.9559 58.0687 179.5412 -61.1698 -0.0134 -179.8523 179.6069 -0.2321 0.0499 179.923 -179.8809 -0.0078 -0.1064 -179.9802 179.7332 -0.1406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 543 A 524 A 832 543 1792.3291481687 34 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= 524 RedAO= T EigKep= 2.54D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 8.94D-07 NBFU= 522 Berny optimization. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00462 0.00574 0.00641 0.01083 0.01446 0.01964 0.01999 0.02036 0.02140 0.02160 0.02175 0.02243 0.02255 0.02295 0.02337 0.02368 0.02476 0.02704 0.02843 0.04496 0.05208 0.05276 0.05679 0.05686 0.05776 0.05831 0.05911 0.05932 0.11347 0.11796 0.12983 0.13595 0.13931 0.14560 0.15593 0.15956 0.15997 0.16000 0.16000 0.16001 0.16003 0.16007 0.16044 0.16050 0.16209 0.16315 0.20248 0.21369 0.21926 0.21999 0.22561 0.22779 0.23174 0.23596 0.24525 0.24722 0.25008 0.25788 0.26969 0.31287 0.31783 0.33524 0.34579 0.34627 0.34778 0.34793 0.34844 0.34878 0.34900 0.34923 0.35094 0.35246 0.35551 0.35768 0.35782 0.35797 0.35868 0.37836 0.39279 0.41287 0.41843 0.42070 0.43767 0.45080 0.46410 0.46961 0.49379 0.51130 0.51665 0.52756 0.54132 0.56234 0.57658 0.66794 0.68885 -2.48424375e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.65450 3.15386 3.01616 3.00739 2.56769 2.75122 2.75695 2.58285 2.45457 2.58593 2.46510 2.69455 2.66940 2.67103 2.70155 2.86850 2.06536 2.05950 2.85918 2.06393 2.05941 2.60255 2.04721 2.60134 2.04739 2.05124 2.67237 2.04857 2.04797 2.06338 2.06280 2.06702 2.06194 2.06358 2.06746 1.99769 2.06322 2.08749 1.70821 1.81125 1.73814 2.15766 2.14945 2.16900 2.03505 2.04721 2.10575 2.09265 2.08478 2.10757 2.08949 2.08613 2.10901 2.02154 2.15257 1.95780 1.89505 1.80768 1.94829 1.94784 1.90113 1.87733 1.86501 1.90419 1.95898 1.94984 1.90571 2.09122 2.06679 2.12516 2.09363 2.06106 2.12850 2.11820 2.08033 2.08465 2.10852 2.09048 2.08418 2.10208 2.09502 2.08609 1.93268 1.93966 1.90690 1.89658 1.89688 1.89018 1.92210 1.93600 1.91281 1.90122 1.89771 1.89336 -1.14160 2.94317 1.16384 -0.59701 1.55439 -2.88754 0.32873 -1.92315 2.60372 -0.19751 2.95664 -1.32700 0.83445 2.85324 2.49796 -1.67837 0.37990 0.00760 -3.13816 -3.13283 -0.00477 -0.00154 3.13997 0.00453 -3.13999 -0.00471 3.13696 3.14103 -0.00048 -3.13662 0.00919 0.00085 -3.13652 3.14131 -0.00076 -0.00036 3.14076 3.12725 -0.01141 -0.00144 -3.14010 -0.95916 1.15057 -3.04787 -3.09057 -0.98085 1.10390 1.06050 -3.11295 -1.02821 -1.09824 1.00783 3.09803 3.13835 -1.03876 1.05143 0.99101 3.09708 -1.09591 -0.00039 -3.13985 3.13684 -0.00263 0.00084 3.14113 -3.14026 0.00003 -0.00047 -3.14077 3.13900 -0.00130 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 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2.03504 2.04720 2.10577 2.09264 2.08477 2.10756 2.08948 2.08614 2.10901 2.02155 2.15255 1.95779 1.89506 1.80770 1.94828 1.94784 1.90112 1.87726 1.86508 1.90417 1.95902 1.94981 1.90573 2.09123 2.06679 2.12516 2.09363 2.06106 2.12850 2.11822 2.08035 2.08461 2.10853 2.09048 2.08418 2.10208 2.09502 2.08609 1.93268 1.93966 1.90689 1.89658 1.89688 1.89019 1.92207 1.93601 1.91282 1.90121 1.89772 1.89337 -1.14189 2.94285 1.16350 -0.59699 1.55442 -2.88757 0.32846 -1.92336 2.60352 -0.19736 2.95681 -1.32707 0.83436 2.85316 2.49886 -1.67742 0.38090 0.00757 -3.13817 -3.13277 -0.00473 -0.00152 3.13998 0.00451 -3.14002 -0.00471 3.13697 3.14102 -0.00049 -3.13663 0.00916 0.00086 -3.13653 3.14132 -0.00075 -0.00036 3.14076 3.12721 -0.01144 -0.00146 -3.14011 -0.95927 1.15046 -3.04797 -3.09067 -0.98094 1.10381 1.06043 -3.11303 -1.02828 -1.09822 1.00783 3.09805 3.13831 -1.03883 1.05139 0.99095 3.09699 -1.09597 -0.00040 -3.13987 3.13685 -0.00262 0.00084 3.14113 -3.14026 0.00003 -0.00047 -3.14076 3.13901 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001447 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.242124e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9339 1.6689 1.5961 1.5914 1.3588 1.4559 1.4589 1.3668 1.2989 1.3684 1.3045 1.4259 1.4126 1.4134 1.4296 1.5179 1.0929 1.0898 1.513 1.0922 1.0898 1.3772 1.0833 1.3766 1.0834 1.0855 1.4142 1.0841 1.0837 1.0919 1.0916 1.0938 1.0911 1.092 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 114.4593 118.2137 119.6044 97.8729 103.777 99.5879 123.6247 123.1546 124.2747 116.5995 117.2966 120.6506 119.8999 119.4491 120.7546 119.7189 119.5265 120.8372 115.8256 123.3329 112.1737 108.5786 103.5723 111.6288 111.6029 108.9266 107.5629 106.8573 109.1018 112.2414 111.7178 109.1894 119.8182 118.4185 121.7629 119.9562 118.0899 121.9538 121.3642 119.194 119.4416 120.8095 119.7756 119.4148 120.4404 120.0356 119.524 110.7343 111.1341 109.2573 108.6658 108.6833 108.2993 110.128 110.9247 109.5957 108.9316 108.7309 108.4813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 -65.4091 168.6315 66.683 -34.2061 89.0602 -165.4436 18.8347 -110.1886 149.1823 -11.3166 169.4028 -76.0314 47.8103 163.4787 143.1228 -96.1637 21.7667 0.4355 -179.8033 -179.4982 -0.2731 -0.0883 179.9073 0.2593 -179.9084 -0.2699 179.7346 179.9679 -0.0277 -179.7151 0.5267 0.049 -179.7093 179.9837 -0.0435 -0.0208 179.9521 179.1783 -0.6537 -0.0824 -179.9144 -54.9559 65.9226 -174.6304 -177.0769 -56.1984 63.2486 60.7623 -178.3592 -58.9121 -62.9244 57.7444 177.5038 179.8144 -59.5168 60.2427 56.781 177.4498 -62.7908 -0.0225 -179.9004 179.7275 -0.1505 0.048 179.9736 -179.9238 0.0018 -0.0267 -179.9526 179.8517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0351397394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6103,2.1791,.7051;1.9172,.5314,-.2087;.7291,.0683,-1.2589;3.1256,.4704,-1.2378;2.2011,-.7804,.6347;-.8177,-.3057,.3835;-2.7398,-.5731,-1.6258;-2.1108,-.5651,.6969;-3.0825,-.7035,-.3195;-.5286,-.1844,-.8668;3.659,1.6441,-1.8624;1.8984,-.9107,2.0317;-2.4937,-.7006,2.0438;-4.4185,-.9798,.0263;-1.502,-.3165,-1.9004;-3.8002,-.9685,2.3551;-4.7689,-1.1102,1.3431;2.7481,2.2062,-2.9305;1.3639,-2.2985,2.2876;3.8696,2.3984,-1.101;4.6069,1.3207,-2.2902;2.8214,-.7353,2.5874;1.1757,-.1523,2.3336;-1.7406,-.5831,2.8116;-5.144,-1.0823,-.7695;-1.2112,-.2065,-2.9394;-4.0956,-1.0704,3.3908;2.4916,1.4523,-3.6738;1.8285,2.6052,-2.5031;3.2554,3.0251,-3.4413;.4265,-2.461,1.7577;2.0739,-3.0665,1.9825;1.1756,-2.4233,3.3544;-5.7949,-1.3214,1.6127; 0.000000 1.908932 0.000000 3.014905 1.651978 0.000000 2.998467 1.588430 2.430093 0.000000 3.018710 1.585175 2.544173 2.434182 0.000000 3.489003 2.920790 2.286919 4.333649 3.066207 0.000000 5.650777 4.991561 3.546734 5.970134 5.437435 2.793438 0.000000 4.623583 4.271687 3.505972 5.677646 4.317770 1.355624 2.406437 0.000000 5.601942 5.151135 4.000830 6.384517 5.369659 2.404538 1.356817 1.412970 0.000000 3.554144 2.631983 1.341451 3.730913 3.171908 1.288957 2.369945 2.256886 2.662969 0.000000 3.327976 2.647019 3.381050 1.432582 3.773463 5.374608 6.776140 6.687401 7.303375 4.676589 0.000000 3.374884 2.664502 3.626865 3.755405 1.435383 3.234202 5.916505 4.239731 5.511908 3.849592 4.979047 0.000000 5.189144 5.103592 4.678139 6.611780 4.902294 2.391905 3.680038 1.406699 2.435517 3.549497 7.655742 4.397102 0.000000 6.840038 6.517659 5.408171 7.785545 6.650508 3.680726 2.390210 2.438661 1.407415 4.069594 8.700447 6.627976 2.802325 0.000000 4.764740 3.907836 2.353107 4.740515 4.511596 2.384183 1.293643 2.679296 2.268734 1.425900 5.520900 5.232322 4.084994 3.557884 0.000000 6.473218 6.442847 5.886433 7.933792 6.245819 3.636130 4.138645 2.401239 2.781843 4.658118 8.958297 5.708032 1.369534 2.409486 4.880146 0.000000 7.205629 7.057380 6.195763 8.454734 7.013683 4.144885 3.635964 2.789269 2.402818 4.870390 9.428176 6.705768 2.415683 1.368807 4.671522 1.408100 0.000000 3.809592 3.302054 3.382495 2.453748 4.682888 5.477890 6.288386 6.666908 7.019958 4.550917 1.512075 5.921209 7.789014 8.381765 5.048576 8.994195 9.261090 0.000000 4.755390 3.813891 4.310683 4.816448 2.395310 3.515094 5.927226 4.196249 5.395501 4.242722 6.167139 1.509020 4.182481 6.347296 5.447950 5.332999 6.317844 7.031091 0.000000 2.900778 2.844933 3.913677 2.071091 3.987610 5.611285 7.265590 6.912309 7.652702 5.105841 1.092243 4.964839 7.744929 9.020828 6.071463 9.061174 9.638842 2.154418 6.310427 0.000000 4.323039 3.491475 4.203490 2.006208 4.330983 6.262602 7.615887 7.589939 8.191953 5.537591 1.089147 5.567246 8.560764 9.597739 6.336421 9.874083 10.344850 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0.000000 8.404535 8.219492 7.305884 9.602893 8.091282 5.254304 4.538619 3.887554 3.401095 5.956146 10.551173 7.697030 3.400131 2.136087 5.666323 2.164440 1.083737 10.305910 7.250047 10.732443 11.476378 8.667398 7.058967 4.308111 2.492483 6.593011 2.480623 10.243170 9.471157 11.223923 6.343446 8.088556 7.227086 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0053,.5531,1.995;-1.9807,.352,.0717;-1.024,-.8992,-.4801;-3.3351,-.0691,-.6603;-1.5575,1.5842,-.8422;.982,.1237,.0415;2.2509,-2.32,-.5785;2.3394,-.0015,.1414;2.9807,-1.2353,-.1745;.3273,-.9306,-.3419;-4.3172,-.9636,-.0646;-.8118,2.7436,-.3645;3.1196,1.1005,.5563;4.3865,-1.3367,-.0683;.957,-2.1744,-.6582;4.4877,.9742,.6507;5.1256,-.2485,.3372;-3.8743,-2.4147,-.1132;.1347,3.1639,-1.4676;-4.5109,-.6356,.9598;-5.2119,-.7969,-.6642;-1.5457,3.5183,-.1319;-.2761,2.473,.5452;2.6146,2.0283,.7967;4.8495,-2.2851,-.3133;.348,-3.0156,-.974;5.0857,1.8199,.9707;-3.6355,-2.7119,-1.1363;-2.9951,-2.579,.5126;-4.6831,-3.0513,.2569;.8533,2.3679,-1.6693;-.4119,3.3888,-2.3858;.6808,4.0608,-1.1605;6.2035,-.3249,.4195; 0.5738042 0.2040479 0.1726324 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= 541 541 541 541 541 MxSgAt= 34 MxSgA2= 34. 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= 524 RedAO= T EigKep= 2.71D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 9.80D-07 NBFU= 522 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= 541 541 541 541 541 MxSgAt= 34 MxSgA2= 34. 1 3.16105032e-01 3.31793635e-01 -1.89210926e-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 16 15 8 8 8 7 7 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 -0.002761503 0.012846083 0.007327340 0.003382575 -0.004277570 -0.002265772 0.007097931 0.001501929 -0.007742360 0.002010990 -0.006849223 0.000892683 0.001367868 -0.003666700 -0.004614256 0.006725388 -0.000140587 0.010232839 -0.009430795 -0.001381767 -0.007430886 -0.000401832 -0.000088108 0.004867910 -0.004650286 -0.001113780 0.000310218 -0.008485155 -0.001436647 -0.006082146 0.007171510 0.008348432 -0.005313295 -0.001565026 -0.001222171 0.012004380 0.003842425 0.000568167 0.003718423 -0.003500186 -0.000449761 -0.003679922 0.007709464 0.001551121 -0.006077710 -0.002754688 -0.000743037 0.004751065 -0.004513597 -0.001001931 0.002592516 -0.002302826 0.001798195 -0.002875627 -0.001408867 -0.003195663 0.000354767 0.000025223 -0.000147103 0.001274222 0.000706338 -0.001610882 -0.000043255 0.001826647 0.000386979 -0.000419359 -0.000712013 0.000496975 -0.001647272 0.001109858 0.000100685 0.000410051 -0.000482539 -0.000013883 -0.001227091 0.001775460 0.000387403 -0.000527211 -0.000461838 -0.000179709 0.001565662 -0.000242269 -0.002170599 -0.000548296 -0.001378054 -0.000310256 0.001103144 0.001506986 0.001895717 -0.000977958 -0.001193577 0.000829051 -0.001677505 0.001845403 -0.000492129 -0.001324279 -0.000364667 0.000108411 0.002621099 -0.001494347 -0.000327640 0.000447880 0.012846083 0.003849347 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.41237172945 -1541.41237273068 -0.000001001233 -1541.41237273056 0.000000000121 -1541.41237274342 -0.000000012859 -1541.41237274362 -0.000000000199 -1541.41237274393 -0.000000000307 -1541.41237274387 0.000000000058 -1541.41237274385 0.000000000023 -1541.41237274 8 1.537080351674e+03 -7.186290209118e+03 2.329320655146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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) PT28874.900S 2023-11-28T11:42:00.000 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 S P O O O N N 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 -0.117799 -0.170585 -0.062901 0.040963 -0.007188 0.179170 -0.024914 -0.120876 -0.210463 0.445273 -0.256807 -0.221720 -0.078628 -0.173346 -0.268014 -0.239346 -0.156278 -0.430583 -0.440821 0.188203 0.164350 0.170219 0.184331 0.125406 0.133554 0.139684 0.132172 0.153029 0.188486 0.141558 0.163771 0.153437 0.144232 0.132429 -0.00000 -88.81169 -77.21231 -19.18365 -19.16307 -19.16261 -14.34400 -14.33899 -10.29720 -10.24242 -10.23810 -10.23543 -10.23538 -10.22850 -10.19819 -10.19505 -10.19358 -10.19352 -10.17317 -10.17053 -7.89966 -6.69212 -5.86414 -5.85626 -5.85610 -4.85465 -4.85377 -4.85252 -1.11952 -1.07346 -1.04861 -0.99683 -0.93168 -0.86936 -0.79961 -0.77617 -0.77053 -0.76804 -0.73924 -0.69868 -0.67557 -0.65856 -0.63763 -0.62715 -0.59756 -0.57083 -0.56043 -0.54233 -0.52918 -0.50296 -0.49281 -0.48739 -0.48643 -0.47573 -0.45831 -0.45241 -0.44880 -0.44578 -0.43591 -0.41979 -0.41483 -0.40176 -0.39247 -0.38770 -0.38592 -0.38333 -0.38017 -0.36406 -0.35386 -0.34513 -0.33961 -0.33590 -0.33048 -0.31654 -0.27575 -0.26919 -0.26087 -0.25153 -0.24815 -0.08630 -0.04028 -0.01639 -0.00359 0.00195 0.00914 0.01568 0.02029 0.02220 0.02594 0.03066 0.03199 0.03777 0.03819 0.04366 0.04819 0.05271 0.05684 0.06005 0.06179 0.06503 0.06724 0.07070 0.07519 0.07951 0.08315 0.08568 0.08896 0.09419 0.09605 0.09825 0.10446 0.10709 0.11203 0.11614 0.11771 0.12267 0.12463 0.13197 0.13444 0.13641 0.14162 0.14485 0.14865 0.15019 0.15287 0.15736 0.16121 0.16443 0.17052 0.17727 0.17750 0.17930 0.18254 0.18613 0.18939 0.19220 0.19564 0.19639 0.20019 0.20470 0.20668 0.20899 0.21385 0.21536 0.21995 0.22589 0.22707 0.23048 0.23582 0.23802 0.24024 0.24437 0.25229 0.25293 0.25632 0.26053 0.26389 0.26538 0.26626 0.27070 0.27652 0.27901 0.28160 0.28698 0.28993 0.29427 0.29944 0.30060 0.30657 0.31793 0.32090 0.32374 0.32847 0.32975 0.33630 0.33778 0.34296 0.34514 0.35159 0.35370 0.35401 0.35865 0.36479 0.36632 0.37511 0.38642 0.39497 0.39821 0.40454 0.41237 0.42579 0.42773 0.44607 0.44900 0.45867 0.46772 0.47309 0.48924 0.49083 0.49860 0.50875 0.51405 0.51833 0.52639 0.53472 0.53885 0.54496 0.55189 0.55970 0.56478 0.57749 0.57970 0.58459 0.58900 0.59755 0.60235 0.60941 0.61374 0.62032 0.62664 0.63943 0.64894 0.65445 0.66463 0.66612 0.67315 0.67827 0.68262 0.68625 0.69723 0.69854 0.70297 0.70836 0.71211 0.72191 0.72386 0.73110 0.73935 0.74665 0.75675 0.76617 0.76949 0.78624 0.79654 0.80100 0.80656 0.81822 0.82238 0.83342 0.84619 0.84989 0.85195 0.86179 0.86831 0.88283 0.89084 0.89959 0.90034 0.91495 0.92144 0.92719 0.94313 0.95663 0.96275 0.96523 0.96842 0.98072 0.98184 0.98824 0.99533 0.99865 1.01035 1.01738 1.02071 1.04868 1.05641 1.06729 1.08154 1.08604 1.09573 1.09960 1.10862 1.11294 1.12184 1.13175 1.13919 1.16211 1.17911 1.18741 1.20689 1.22292 1.24013 1.24505 1.25223 1.26024 1.26433 1.28104 1.29018 1.31049 1.32118 1.33390 1.35062 1.36306 1.38991 1.42273 1.44404 1.45587 1.46985 1.47535 1.49502 1.49997 1.50409 1.51400 1.53348 1.55044 1.55230 1.55775 1.56778 1.57248 1.57262 1.58026 1.58614 1.59435 1.60188 1.60853 1.61203 1.61820 1.63085 1.64073 1.65075 1.66324 1.66767 1.67818 1.68471 1.69113 1.71225 1.72012 1.72594 1.73006 1.73981 1.74542 1.75868 1.76381 1.77504 1.79503 1.79757 1.80812 1.82354 1.83353 1.84986 1.85411 1.86720 1.87177 1.88842 1.89088 1.89751 1.90494 1.90704 1.92840 1.93143 1.94262 1.95565 1.97069 1.97486 1.98394 2.00903 2.01695 2.02771 2.03564 2.06071 2.08423 2.10068 2.10707 2.12651 2.15583 2.17648 2.18767 2.19065 2.25234 2.26262 2.27532 2.27956 2.29107 2.30140 2.31765 2.32393 2.33735 2.33991 2.38287 2.42319 2.44817 2.45948 2.47475 2.48155 2.48310 2.49247 2.49452 2.51061 2.52161 2.56430 2.57476 2.58491 2.59522 2.61330 2.62627 2.63259 2.64610 2.65078 2.65643 2.66103 2.67695 2.68442 2.71002 2.72039 2.72396 2.73365 2.73629 2.73745 2.76215 2.76574 2.78479 2.79144 2.80270 2.80508 2.81189 2.82805 2.83117 2.83375 2.83908 2.86043 2.87416 2.87933 2.89311 2.90155 2.91012 2.91936 2.96026 2.97436 2.98314 2.99646 3.01532 3.03213 3.06708 3.07871 3.08863 3.12862 3.14434 3.15640 3.17958 3.25859 3.27039 3.29168 3.32902 3.34757 3.36802 3.38471 3.43984 3.45394 3.47958 3.50709 3.53319 3.58990 3.70788 3.80277 3.80449 3.80515 3.81953 3.82299 3.82999 3.88876 3.89214 3.92189 3.95280 3.97289 4.00216 4.01653 4.02875 4.09629 4.16338 4.18267 4.21770 4.22991 4.38275 4.59917 4.82190 4.94328 5.01741 5.06576 5.07920 5.11157 5.12546 5.20590 5.41501 5.43267 5.52846 5.71797 7.23848 7.99796 13.95355 14.01466 14.05023 17.37423 17.41153 17.49990 23.60785 23.83886 23.84528 23.86756 23.91686 23.93171 23.96553 23.98117 23.98708 23.99886 24.10522 24.17762 35.59241 35.75684 49.89802 49.90592 49.94747 163.35883 189.19829 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 S P O O O N N 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 -0.085767 -0.079517 -0.087804 0.013168 -0.018639 0.171965 -0.024378 -0.104022 -0.198425 0.329078 -0.243679 -0.221160 -0.081481 -0.165335 -0.223657 -0.242615 -0.154824 -0.458203 -0.464207 0.188321 0.169879 0.175948 0.186665 0.126403 0.135235 0.142259 0.133980 0.157066 0.174454 0.146382 0.167309 0.155475 0.145831 0.134295 -0.00000 3.88316535e-01 2.47254373e-01 -3.54388751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9870 0.6285 -0.9008 1.4767 -108.8788 -119.0676 -135.2507 11.1305 3.9340 -0.1060 12.1869 1.9981 -14.1850 11.1305 3.9340 -0.1060 -8.9092 35.8836 -17.8247 -24.9269 -16.7265 8.9624 -7.6417 -0.0695 -4.1491 4.3474 -5311.4666 -1936.4804 -719.3443 136.8647 91.1799 60.4144 -9.7726 20.7703 -7.2618 -1313.7594 -1220.8856 -457.5354 18.6322 31.4793 17.7904 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.4123727 5.052E-9 8.662E-6 2.9274599,-7.1313776,4.2039177,3.5631406,-7.8905653,-7.8291577 C01 [X(C12H15N2O3P1S1)] -0.1970058 -0.5199246 0.1684726 0.000002648 -0.000011272 -0.000006994 0.000001092 0.000026387 0.000004838 -0.000019092 0.000007348 0.000010043 0.000005687 0.000020821 -0.000020771 -0.000011098 -0.000021843 0.000019503 0.000006222 0.000001930 0.000028899 -0.000004160 0.000001905 -0.000014675 0.000005201 -0.000000436 -0.000002937 -0.000008436 -0.000003570 0.000008009 0.000015519 -0.000003048 -0.000027386 0.000001381 -0.000026777 0.000019694 0.000012748 0.000008634 -0.000013443 0.000002504 0.000000621 0.000000352 0.000003497 0.000001933 -0.000006959 -0.000005139 -0.000002390 0.000001651 -0.000002401 -0.000000923 -0.000000255 -0.000000319 -0.000001086 0.000003386 -0.000007492 0.000007189 -0.000007379 -0.000003280 -0.000010452 0.000002369 -0.000000550 0.000003602 0.000002554 0.000001872 0.000001303 -0.000000014 0.000000222 0.000001281 0.000001996 -0.000004323 -0.000000455 -0.000000952 0.000001367 -0.000000822 -0.000000211 -0.000000101 0.000000314 -0.000001205 0.000002912 0.000001290 0.000000530 -0.000000018 -0.000001112 0.000000152 0.000000603 -0.000001853 0.000001220 -0.000001187 -0.000001042 0.000002813 0.000002264 0.000000729 0.000001606 -0.000000116 0.000001717 -0.000003079 0.000001754 0.000000156 -0.000002928 0.000000668 0.000000409 -0.000000108 -0.000000449 -0.000000487 -0.000000319 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7007,2.2937,.868;1.9746,.6424,-.1006;.7553,.2608,-1.1745;3.1987,.5606,-1.1216;2.209,-.711,.7032;-.8056,-.2499,.452;-2.7275,-.3978,-1.6096;-2.1086,-.5508,.7345;-3.079,-.6283,-.3073;-.5156,-.035,-.7957;3.6573,1.6971,-1.9075;1.8559,-.9055,2.1053;-2.5018,-.7932,2.0694;-4.4188,-.9468,.011;-1.479,-.1059,-1.8496;-3.814,-1.102,2.3514;-4.7777,-1.1799,1.3194;2.7381,1.992,-3.0789;1.3557,-2.3254,2.2574;3.7561,2.5611,-1.2455;4.6489,1.3931,-2.2422;2.7609,-.7213,2.6883;1.0948,-.1777,2.3857;-1.7519,-.7252,2.8483;-5.137,-.9987,-.7985;-1.1667,.0842,-2.8716;-4.1154,-1.2864,3.3763;2.609,1.1046,-3.7019;1.7565,2.3233,-2.7352;3.1751,2.7878,-3.6889;.4511,-2.4703,1.6648;2.1119,-3.0423,1.9308;1.1226,-2.5217,3.3081;-5.8047,-1.4238,1.565; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization Quinalphos CONF7 gas EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7007,2.2937,.868;1.9746,.6424,-.1006;.7553,.2608,-1.1745;3.1987,.5606,-1.1216;2.209,-.711,.7032;-.8056,-.2499,.452;-2.7275,-.3978,-1.6096;-2.1086,-.5508,.7345;-3.079,-.6283,-.3073;-.5156,-.035,-.7957;3.6573,1.6971,-1.9075;1.8559,-.9055,2.1053;-2.5018,-.7932,2.0694;-4.4188,-.9468,.011;-1.479,-.1059,-1.8496;-3.814,-1.102,2.3514;-4.7777,-1.1799,1.3194;2.7381,1.992,-3.0789;1.3557,-2.3254,2.2574;3.7561,2.5611,-1.2455;4.6489,1.3931,-2.2422;2.7609,-.7213,2.6883;1.0948,-.1777,2.3857;-1.7519,-.7252,2.8483;-5.137,-.9987,-.7985;-1.1667,.0842,-2.8716;-4.1154,-1.2864,3.3763;2.609,1.1046,-3.7019;1.7565,2.3233,-2.7352;3.1751,2.7878,-3.6889;.4511,-2.4703,1.6648;2.1119,-3.0423,1.9308;1.1226,-2.5217,3.3081;-5.8047,-1.4238,1.565; Optimization Quinalphos CONF7 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 32 31 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 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 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/Quinalphos/gaussian/gas/CONF7/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 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9339 1.6689 1.5961 1.5914 1.3588 1.4559 1.4589 1.3668 1.2989 1.3684 1.3045 1.4259 1.4126 1.4134 1.4296 1.5179 1.0929 1.0898 1.513 1.0922 1.0898 1.3772 1.0833 1.3766 1.0834 1.0855 1.4142 1.0841 1.0837 1.0919 1.0916 1.0938 1.0911 1.092 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 114.4593 118.2137 119.6044 97.8729 103.777 99.5879 123.6247 123.1546 124.2747 116.5995 117.2966 120.6506 119.8999 119.4491 120.7546 119.7189 119.5265 120.8372 115.8256 123.3329 112.1737 108.5786 103.5723 111.6288 111.6029 108.9266 107.5629 106.8573 109.1018 112.2414 111.7178 109.1894 119.8182 118.4185 121.7629 119.9562 118.0899 121.9538 121.3642 119.194 119.4416 120.8095 119.7756 119.4148 120.4404 120.0356 119.524 110.7343 111.1341 109.2573 108.6658 108.6833 108.2993 110.128 110.9247 109.5957 108.9316 108.7309 108.4813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 34 -65.4091 168.6315 66.683 -34.2061 89.0602 -165.4436 18.8347 -110.1886 149.1823 -11.3166 169.4028 -76.0314 47.8103 163.4787 143.1228 -96.1637 21.7667 0.4355 -179.8033 -179.4982 -0.2731 -0.0883 179.9073 0.2593 -179.9084 -0.2699 179.7346 179.9679 -0.0277 -179.7151 0.5267 0.049 -179.7093 179.9837 -0.0435 -0.0208 179.9521 179.1783 -0.6537 -0.0824 -179.9144 -54.9559 65.9226 -174.6304 -177.0769 -56.1984 63.2486 60.7623 -178.3592 -58.9121 -62.9244 57.7444 177.5038 179.8144 -59.5168 60.2427 56.781 177.4498 -62.7908 -0.0225 -179.9004 179.7275 -0.1505 0.048 179.9736 -179.9238 0.0018 -0.0267 -179.9526 179.8517 -0.0742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00253 0.00280 0.00307 0.00443 0.00499 0.01079 0.01248 0.01698 0.01729 0.01947 0.02209 0.02313 0.02473 0.02551 0.02669 0.02836 0.02968 0.03278 0.03637 0.04349 0.04371 0.04436 0.04458 0.04544 0.04589 0.04766 0.05967 0.06456 0.09517 0.09655 0.10855 0.10905 0.11045 0.11929 0.12051 0.12145 0.12284 0.12370 0.12414 0.12487 0.12582 0.13290 0.13487 0.14221 0.15378 0.16480 0.16604 0.16802 0.17907 0.18747 0.18965 0.19046 0.19655 0.20385 0.21480 0.21823 0.23053 0.24474 0.24716 0.25605 0.26619 0.27411 0.28421 0.28800 0.29635 0.31263 0.32081 0.33266 0.33325 0.33450 0.33505 0.33590 0.33705 0.33810 0.34405 0.34460 0.35038 0.35149 0.35218 0.35521 0.35645 0.35864 0.35956 0.37025 0.38773 0.40622 0.41365 0.42415 0.43423 0.44204 0.47875 0.49780 0.50666 0.58043 0.62333 Angle between quadratic step and forces= 75.35 degrees. 1 2 3 0.00095225 0.00000153 0.00000000 0.00000032 0.00000000 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 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 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 3.65450 3.15386 3.01616 3.00739 2.56769 2.75122 2.75695 2.58285 2.45457 2.58593 2.46510 2.69455 2.66940 2.67103 2.70155 2.86850 2.06536 2.05950 2.85918 2.06393 2.05941 2.60255 2.04721 2.60134 2.04739 2.05124 2.67237 2.04857 2.04797 2.06338 2.06280 2.06702 2.06194 2.06358 2.06746 1.99769 2.06322 2.08749 1.70821 1.81125 1.73814 2.15766 2.14945 2.16900 2.03505 2.04721 2.10575 2.09265 2.08478 2.10757 2.08949 2.08613 2.10901 2.02154 2.15257 1.95780 1.89505 1.80768 1.94829 1.94784 1.90113 1.87733 1.86501 1.90419 1.95898 1.94984 1.90571 2.09122 2.06679 2.12516 2.09363 2.06106 2.12850 2.11820 2.08033 2.08465 2.10852 2.09048 2.08418 2.10208 2.09502 2.08609 1.93268 1.93966 1.90690 1.89658 1.89688 1.89018 1.92210 1.93600 1.91281 1.90122 1.89771 1.89336 -1.14160 2.94317 1.16384 -0.59701 1.55439 -2.88754 0.32873 -1.92315 2.60372 -0.19751 2.95664 -1.32700 0.83445 2.85324 2.49796 -1.67837 0.37990 0.00760 -3.13816 -3.13283 -0.00477 -0.00154 3.13997 0.00453 -3.13999 -0.00471 3.13696 3.14103 -0.00048 -3.13662 0.00919 0.00085 -3.13652 3.14131 -0.00076 -0.00036 3.14076 3.12725 -0.01141 -0.00144 -3.14010 -0.95916 1.15057 -3.04787 -3.09057 -0.98085 1.10390 1.06050 -3.11295 -1.02821 -1.09824 1.00783 3.09803 3.13835 -1.03876 1.05143 0.99101 3.09708 -1.09591 -0.00039 -3.13985 3.13684 -0.00263 0.00084 3.14113 -3.14026 0.00003 -0.00047 -3.14077 3.13900 -0.00130 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 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 -0.00009 -0.00001 0.00003 0.00007 -0.00006 -0.00013 -0.00007 0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00002 0.00003 -0.00000 -0.00016 0.00006 0.00010 0.00008 -0.00009 -0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00006 0.00004 0.00006 -0.00002 0.00000 -0.00002 -0.00012 0.00015 -0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00151 -0.00153 -0.00156 0.00015 0.00023 0.00008 -0.00092 -0.00090 -0.00088 0.00192 0.00187 -0.00038 -0.00042 -0.00039 0.00176 0.00182 0.00191 -0.00006 -0.00004 0.00003 0.00008 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00011 -0.00017 -0.00012 -0.00010 -0.00016 -0.00012 -0.00007 -0.00012 -0.00008 0.00008 0.00002 0.00007 -0.00005 -0.00011 -0.00007 -0.00005 -0.00011 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00003 0.00007 -0.00006 -0.00013 -0.00007 0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00002 0.00003 -0.00000 -0.00016 0.00006 0.00010 0.00008 -0.00009 -0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00006 0.00004 0.00006 -0.00002 0.00000 -0.00002 -0.00012 0.00015 -0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 0.00002 -0.00001 0.00002 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00004 -0.00151 -0.00153 -0.00156 0.00015 0.00023 0.00008 -0.00092 -0.00090 -0.00088 0.00192 0.00187 -0.00038 -0.00042 -0.00039 0.00176 0.00182 0.00191 -0.00006 -0.00004 0.00003 0.00008 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00011 -0.00017 -0.00012 -0.00010 -0.00016 -0.00012 -0.00007 -0.00012 -0.00008 0.00008 0.00002 0.00007 -0.00005 -0.00011 -0.00007 -0.00005 -0.00011 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 3.65442 3.15385 3.01619 3.00746 2.56763 2.75109 2.75688 2.58286 2.45461 2.58596 2.46509 2.69457 2.66940 2.67101 2.70157 2.86855 2.06538 2.05950 2.85921 2.06394 2.05942 2.60256 2.04722 2.60135 2.04740 2.05124 2.67237 2.04857 2.04797 2.06339 2.06281 2.06702 2.06195 2.06358 2.06746 1.99776 2.06320 2.08752 1.70820 1.81109 1.73820 2.15776 2.14953 2.16891 2.03500 2.04718 2.10579 2.09263 2.08477 2.10757 2.08947 2.08614 2.10903 2.02150 2.15258 1.95774 1.89509 1.80774 1.94827 1.94784 1.90111 1.87721 1.86516 1.90416 1.95901 1.94979 1.90573 2.09123 2.06678 2.12517 2.09363 2.06106 2.12850 2.11823 2.08035 2.08460 2.10853 2.09047 2.08418 2.10208 2.09502 2.08609 1.93264 1.93962 1.90692 1.89657 1.89690 1.89022 1.92205 1.93599 1.91282 1.90120 1.89774 1.89339 -1.14312 2.94165 1.16228 -0.59686 1.55463 -2.88746 0.32780 -1.92405 2.60285 -0.19559 2.95851 -1.32738 0.83403 2.85285 2.49973 -1.67655 0.38181 0.00754 -3.13820 -3.13281 -0.00469 -0.00150 3.14000 0.00451 -3.14002 -0.00471 3.13697 3.14102 -0.00049 -3.13663 0.00918 0.00086 -3.13652 3.14131 -0.00075 -0.00036 3.14076 3.12726 -0.01139 -0.00148 -3.14014 -0.95927 1.15040 -3.04800 -3.09068 -0.98101 1.10378 1.06043 -3.11308 -1.02829 -1.09816 1.00785 3.09809 3.13830 -1.03887 1.05137 0.99096 3.09697 -1.09597 -0.00040 -3.13986 3.13684 -0.00263 0.00084 3.14113 -3.14026 0.00003 -0.00047 -3.14077 3.13900 -0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.003530 0.000952 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.808615e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1778.5120084277 34 34 34 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 -0.0351788739 0.000000 1.933880 0.000000 3.032820 1.668950 0.000000 3.034116 1.596085 2.462242 0.000000 3.051781 1.591443 2.565761 2.434405 0.000000 3.595001 2.971665 2.311443 4.378028 3.059908 0.000000 5.743877 5.046680 3.571193 6.023012 5.460394 2.822443 0.000000 4.755973 4.335101 3.536199 5.731223 4.320590 1.366787 2.429255 0.000000 5.724070 5.214993 4.030457 6.440947 5.384284 2.426597 1.368413 1.425893 0.000000 3.619815 2.672662 1.358763 3.775818 3.182259 1.298904 2.384669 2.268274 2.676106 0.000000 3.447820 2.684913 3.319917 1.455882 3.835652 5.410680 6.726371 6.728926 7.303851 4.652927 0.000000 3.433607 2.697445 3.650827 3.790187 1.458917 3.200989 5.921625 4.209691 5.500048 3.846744 5.110893 0.000000 5.351023 5.177659 4.716225 6.671652 4.905583 2.405900 3.707051 1.412584 2.451351 3.567749 7.742890 4.359282 0.000000 6.977374 6.588886 5.443835 7.847357 6.667970 3.706172 2.405850 2.453063 1.413448 4.088659 8.711766 6.615067 2.816976 0.000000 4.822211 3.942842 2.362713 4.780669 4.525894 2.402427 1.304475 2.696602 2.282862 1.429598 5.443905 5.234662 4.108148 3.579292 0.000000 6.644055 6.524047 5.930263 8.000233 6.256636 3.658478 4.167230 2.413883 2.798834 4.682132 9.044008 5.678599 1.377211 2.422257 4.908434 0.000000 7.364723 7.136546 6.237724 8.521150 7.029417 4.170728 3.659724 2.803951 2.415763 4.893845 9.478357 6.685575 2.427265 1.376568 4.698618 1.414159 0.000000 4.092097 3.357739 3.248852 2.468177 4.678681 5.481872 6.143551 6.670655 6.956016 4.461868 1.517947 6.004131 7.856141 8.330984 4.867877 9.054897 9.267828 0.000000 4.835770 3.840681 4.338973 4.810712 2.397874 3.498297 5.944901 4.179643 5.396720 4.250742 6.230876 1.513014 4.154923 6.347563 5.461580 5.313296 6.309553 7.001880 0.000000 2.960171 2.857574 3.781634 2.080393 4.110635 5.620626 7.136168 6.928038 7.600686 5.018902 1.092941 5.182251 7.835858 8.984016 5.906240 9.146683 9.664275 2.172946 6.473728 0.000000 4.379071 3.507427 4.193131 2.012967 4.365306 6.301576 7.617095 7.635646 8.218942 5.550170 1.089838 5.655570 8.631520 9.632038 6.320831 9.947271 10.400308 2.170266 6.702130 1.776223 0.000000 3.677975 3.202517 4.461845 4.043567 2.060448 4.235873 6.978478 5.249544 6.564040 4.831634 5.270068 1.092186 5.299449 7.665925 6.240802 6.594490 7.675550 6.373625 2.175557 5.219120 5.687293 0.000000 2.962752 2.761939 3.603116 4.156020 2.087266 2.712121 5.533623 3.623134 4.987586 3.568635 5.339722 1.089792 3.662592 6.052308 4.956517 4.995185 6.052067 6.104877 2.167289 5.269571 6.042890 1.778474 0.000000 4.995546 4.944984 4.841576 6.474660 4.504433 2.619795 4.575084 2.150717 3.424651 3.909392 7.598966 3.687881 1.083339 3.900180 4.746320 2.154324 3.420467 7.916706 3.544971 7.608929 8.448108 4.515606 2.935544 0.000000 7.769902 7.331766 6.037146 8.486410 7.503387 4.570112 2.612351 3.423773 2.147973 4.720798 9.264847 7.572373 3.900165 1.083434 3.909313 3.418041 2.155782 8.727052 7.297520 9.589493 10.176913 8.637772 7.046168 4.983230 0.000000 5.204682 4.225847 2.570151 4.727173 4.980633 3.359873 2.064272 3.780784 3.277214 2.178877 5.177116 5.906372 5.192879 4.466385 1.085468 5.974550 5.674633 4.350880 6.202863 5.745711 5.994282 6.854752 5.729082 5.806419 4.607985 0.000000 7.275652 7.273008 6.843030 8.782803 6.890119 4.536562 5.251145 3.398157 3.882788 5.650654 9.860742 6.116878 2.134179 3.395938 5.971058 1.084056 2.163527 9.969306 5.680156 9.905705 10.749888 6.933642 5.418154 2.485913 4.307595 7.043389 0.000000 4.808628 3.685816 3.245902 2.702119 4.781312 5.545184 5.925693 6.684106 6.846873 4.416764 2.161014 6.191210 7.939150 8.208788 4.648473 9.097625 9.219296 1.091896 6.989159 3.077544 2.524933 6.647672 6.402790 8.078992 8.535467 3.998346 10.051604 0.000000 3.603750 3.132731 2.773434 2.791198 4.608054 4.831530 5.364500 5.936120 6.163462 3.806011 2.165775 5.819410 7.136507 7.507947 4.141689 8.284720 8.450272 1.091589 6.833499 2.504844 3.078125 6.300237 5.737258 7.264769 7.893432 3.684727 9.211863 1.773904 0.000000 4.814926 4.349697 4.308501 3.398845 5.697857 6.497727 7.022293 7.656987 7.887861 5.473587 2.143785 6.996710 8.843583 9.236001 5.780746 10.023151 10.201567 1.093820 8.050672 2.521812 2.492117 7.290727 7.072663 8.907912 9.580314 5.179624 10.939224 1.775910 1.771382 0.000000 4.989157 3.889293 3.951338 4.949708 2.666454 2.824923 5.012003 3.331907 4.443388 3.594289 6.356756 2.148487 3.419934 5.363914 4.654709 4.531480 5.396695 6.902519 1.091132 6.686359 6.914646 3.072725 2.488027 3.049431 6.281711 5.451762 5.018303 6.799825 6.636454 7.983107 0.000000 5.456278 4.209811 4.732193 4.845534 2.636563 4.300674 6.553420 5.044865 6.146692 4.835383 6.291480 2.159124 5.134568 7.122229 5.983979 6.249581 7.162977 7.129724 1.092000 6.647563 6.597216 2.526253 3.073692 4.597757 8.010701 6.602072 6.629577 7.012190 7.119520 8.167119 1.776565 0.000000 5.429166 4.728312 5.288782 5.782149 3.353299 4.127493 6.596837 4.576930 5.857467 5.070369 7.171170 2.143942 4.202194 6.637634 6.261496 5.224985 6.369359 7.986058 1.094054 7.314714 7.652893 2.511853 2.519144 3.420740 7.639792 7.086681 5.382087 8.031173 7.771590 9.020104 1.776010 1.773936 0.000000 8.404535 8.219492 7.305884 9.602893 8.091282 5.254304 4.538619 3.887554 3.401095 5.956146 10.551173 7.697030 3.400131 2.136087 5.666323 2.164440 1.083737 10.305910 7.250047 10.732443 11.476378 8.667398 7.058967 4.308111 2.492483 6.593011 2.480623 10.243170 9.471157 11.223923 6.343446 8.088556 7.227086 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0053,.5531,1.995;-1.9807,.352,.0717;-1.024,-.8992,-.4801;-3.3351,-.0691,-.6603;-1.5575,1.5842,-.8422;.982,.1237,.0415;2.2509,-2.32,-.5785;2.3394,-.0015,.1414;2.9807,-1.2353,-.1745;.3273,-.9306,-.3419;-4.3172,-.9636,-.0646;-.8118,2.7436,-.3645;3.1196,1.1005,.5563;4.3865,-1.3367,-.0683;.957,-2.1744,-.6582;4.4877,.9742,.6507;5.1256,-.2485,.3372;-3.8743,-2.4147,-.1132;.1347,3.1639,-1.4676;-4.5109,-.6356,.9598;-5.2119,-.7969,-.6642;-1.5457,3.5183,-.1319;-.2761,2.473,.5452;2.6146,2.0283,.7967;4.8495,-2.2851,-.3133;.348,-3.0156,-.974;5.0857,1.8199,.9707;-3.6355,-2.7119,-1.1363;-2.9951,-2.579,.5126;-4.6831,-3.0513,.2569;.8533,2.3679,-1.6693;-.4119,3.3888,-2.3858;.6808,4.0608,-1.1605;6.2035,-.3249,.4195; 0.5738042 0.2040479 0.1726324 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= 524 RedAO= T EigKep= 2.71D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 9.80D-07 NBFU= 522 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= 541 541 541 541 541 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.41237274389 -1541.41237274 1 1.537080353023e+03 -7.186290208841e+03 2.329320653520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10511 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9540583160. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 137550 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.46D-14 1.00D-09 XBig12= 3.31D+02 1.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.46D-14 1.00D-09 XBig12= 7.93D+01 1.96D+00. 102 vectors produced by pass 2 Test12= 3.46D-14 1.00D-09 XBig12= 7.19D-01 1.22D-01. 102 vectors produced by pass 3 Test12= 3.46D-14 1.00D-09 XBig12= 3.39D-03 4.20D-03. 102 vectors produced by pass 4 Test12= 3.46D-14 1.00D-09 XBig12= 1.41D-05 3.13D-04. 91 vectors produced by pass 5 Test12= 3.46D-14 1.00D-09 XBig12= 2.48D-08 1.60D-05. 32 vectors produced by pass 6 Test12= 3.46D-14 1.00D-09 XBig12= 3.36D-11 5.14D-07. 3 vectors produced by pass 7 Test12= 3.46D-14 1.00D-09 XBig12= 4.47D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 636 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.994 16.318 204.164 4.978 14.346 153.168 398.969 31.597 324.082 22.573 39.334 260.270 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18313.500S 2023-11-28T12:20:28.000 -88.81169 -77.21231 -19.18365 -19.16307 -19.16261 -14.34400 -14.33899 -10.29720 -10.24242 -10.23810 -10.23543 -10.23538 -10.22850 -10.19819 -10.19505 -10.19358 -10.19352 -10.17317 -10.17053 -7.89966 -6.69212 -5.86414 -5.85626 -5.85610 -4.85465 -4.85377 -4.85252 -1.11952 -1.07346 -1.04861 -0.99683 -0.93168 -0.86936 -0.79961 -0.77617 -0.77053 -0.76804 -0.73924 -0.69868 -0.67557 -0.65856 -0.63763 -0.62715 -0.59756 -0.57083 -0.56043 -0.54233 -0.52918 -0.50296 -0.49281 -0.48739 -0.48643 -0.47573 -0.45831 -0.45241 -0.44880 -0.44578 -0.43591 -0.41979 -0.41483 -0.40176 -0.39247 -0.38770 -0.38592 -0.38333 -0.38017 -0.36406 -0.35386 -0.34513 -0.33961 -0.33590 -0.33048 -0.31654 -0.27575 -0.26919 -0.26087 -0.25153 -0.24815 -0.08630 -0.04028 -0.01639 -0.00359 0.00195 0.00914 0.01568 0.02029 0.02220 0.02594 0.03066 0.03199 0.03777 0.03819 0.04366 0.04819 0.05271 0.05684 0.06005 0.06179 0.06503 0.06724 0.07070 0.07519 0.07951 0.08315 0.08568 0.08896 0.09419 0.09605 0.09825 0.10446 0.10709 0.11203 0.11614 0.11771 0.12267 0.12463 0.13197 0.13444 0.13641 0.14162 0.14485 0.14865 0.15019 0.15287 0.15736 0.16121 0.16443 0.17052 0.17727 0.17750 0.17930 0.18254 0.18613 0.18939 0.19220 0.19564 0.19639 0.20019 0.20470 0.20668 0.20899 0.21385 0.21536 0.21995 0.22589 0.22707 0.23048 0.23582 0.23802 0.24024 0.24437 0.25229 0.25293 0.25632 0.26053 0.26389 0.26538 0.26626 0.27070 0.27652 0.27901 0.28160 0.28698 0.28993 0.29427 0.29944 0.30060 0.30657 0.31793 0.32090 0.32374 0.32847 0.32975 0.33630 0.33778 0.34296 0.34514 0.35159 0.35370 0.35401 0.35865 0.36479 0.36632 0.37511 0.38642 0.39497 0.39821 0.40454 0.41237 0.42579 0.42773 0.44607 0.44900 0.45867 0.46772 0.47309 0.48924 0.49083 0.49860 0.50875 0.51405 0.51833 0.52639 0.53472 0.53885 0.54496 0.55189 0.55970 0.56478 0.57749 0.57970 0.58459 0.58900 0.59755 0.60235 0.60941 0.61374 0.62032 0.62664 0.63943 0.64894 0.65445 0.66463 0.66612 0.67315 0.67827 0.68262 0.68625 0.69723 0.69854 0.70297 0.70836 0.71211 0.72191 0.72386 0.73110 0.73935 0.74665 0.75675 0.76617 0.76949 0.78624 0.79654 0.80100 0.80656 0.81822 0.82238 0.83342 0.84619 0.84989 0.85195 0.86179 0.86831 0.88283 0.89083 0.89959 0.90034 0.91495 0.92144 0.92719 0.94313 0.95663 0.96275 0.96523 0.96842 0.98072 0.98184 0.98824 0.99533 0.99865 1.01035 1.01738 1.02071 1.04868 1.05641 1.06729 1.08154 1.08604 1.09573 1.09960 1.10862 1.11294 1.12184 1.13175 1.13919 1.16211 1.17911 1.18741 1.20689 1.22292 1.24013 1.24505 1.25223 1.26024 1.26433 1.28104 1.29018 1.31049 1.32118 1.33390 1.35062 1.36306 1.38991 1.42273 1.44404 1.45587 1.46985 1.47535 1.49502 1.49997 1.50409 1.51400 1.53348 1.55044 1.55230 1.55775 1.56778 1.57248 1.57262 1.58026 1.58614 1.59435 1.60188 1.60853 1.61203 1.61820 1.63085 1.64073 1.65075 1.66324 1.66767 1.67818 1.68471 1.69113 1.71225 1.72012 1.72594 1.73006 1.73981 1.74542 1.75868 1.76381 1.77504 1.79503 1.79757 1.80812 1.82354 1.83353 1.84986 1.85411 1.86720 1.87177 1.88842 1.89088 1.89751 1.90494 1.90704 1.92840 1.93143 1.94262 1.95565 1.97069 1.97486 1.98394 2.00903 2.01695 2.02771 2.03564 2.06071 2.08423 2.10068 2.10707 2.12651 2.15583 2.17648 2.18767 2.19065 2.25234 2.26262 2.27532 2.27956 2.29107 2.30140 2.31765 2.32393 2.33735 2.33991 2.38287 2.42319 2.44817 2.45948 2.47475 2.48155 2.48310 2.49247 2.49452 2.51061 2.52161 2.56430 2.57476 2.58491 2.59522 2.61330 2.62627 2.63259 2.64610 2.65078 2.65643 2.66103 2.67695 2.68442 2.71002 2.72039 2.72396 2.73365 2.73629 2.73745 2.76215 2.76574 2.78479 2.79144 2.80270 2.80508 2.81189 2.82805 2.83117 2.83375 2.83908 2.86043 2.87416 2.87933 2.89311 2.90155 2.91012 2.91936 2.96026 2.97436 2.98314 2.99646 3.01532 3.03213 3.06708 3.07871 3.08863 3.12862 3.14434 3.15640 3.17958 3.25859 3.27039 3.29168 3.32902 3.34757 3.36802 3.38471 3.43984 3.45394 3.47958 3.50709 3.53319 3.58990 3.70788 3.80277 3.80449 3.80515 3.81953 3.82299 3.82999 3.88876 3.89214 3.92189 3.95280 3.97289 4.00216 4.01653 4.02875 4.09629 4.16338 4.18267 4.21770 4.22991 4.38275 4.59917 4.82190 4.94328 5.01741 5.06576 5.07920 5.11157 5.12546 5.20590 5.41501 5.43267 5.52846 5.71797 7.23848 7.99796 13.95355 14.01466 14.05023 17.37423 17.41153 17.49991 23.60785 23.83886 23.84528 23.86756 23.91686 23.93171 23.96553 23.98117 23.98708 23.99886 24.10522 24.17762 35.59241 35.75684 49.89802 49.90592 49.94747 163.35883 189.19829 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 S P O O O N N 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 -0.085767 -0.079517 -0.087805 0.013168 -0.018639 0.171965 -0.024378 -0.104022 -0.198425 0.329078 -0.243679 -0.221160 -0.081481 -0.165336 -0.223656 -0.242615 -0.154824 -0.458203 -0.464207 0.188321 0.169879 0.175948 0.186665 0.126403 0.135235 0.142259 0.133980 0.157066 0.174454 0.146382 0.167309 0.155475 0.145831 0.134295 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N N C C C C C C C C C C C C -0.085767 -0.079517 -0.087805 0.013168 -0.018639 0.171965 -0.024378 -0.104022 -0.198425 0.329078 0.114521 0.141453 0.044922 -0.030101 -0.081398 -0.108635 -0.020529 0.019698 0.004409 -0.00000 3.88315171e-01 2.47256281e-01 -3.54386662e-01 2.80993539e+02 1.63182900e+01 2.04164047e+02 4.97849633e+00 1.43457634e+01 1.53168021e+02 -0.0012 0.0011 0.0012 0.6998 2.5148 5.1290 27.0818 30.7544 37.1170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0784 30.7535 37.1158 51.6259 58.4428 84.4981 93.4284 114.1937 144.1531 179.6249 185.8264 218.3851 231.4135 245.2953 258.8487 280.6206 303.2483 341.2658 371.8722 397.8209 418.3875 426.5896 449.6553 489.4121 500.5771 535.7218 547.9882 556.5711 603.8081 631.1279 686.9072 697.7667 773.9086 775.8124 786.9858 800.5413 808.3879 819.4150 825.1796 832.4049 880.8676 928.7715 933.6188 944.7197 976.4672 978.9199 1003.4487 1014.8379 1034.1203 1038.4440 1069.2599 1113.7656 1121.3283 1148.1919 1169.0778 1178.4258 1184.2673 1229.8729 1243.7243 1295.7955 1317.1170 1321.8405 1335.2839 1367.9663 1398.1105 1398.5493 1401.1755 1423.8162 1429.1504 1435.7546 1481.9800 1484.9988 1497.0004 1498.5108 1501.8574 1509.2440 1512.5743 1533.5499 1603.4870 1613.5001 1652.8766 3033.5915 3034.0400 3054.3043 3057.2902 3098.2792 3100.8880 3103.5458 3110.2236 3125.8972 3128.4532 3164.9817 3168.2901 3180.5813 3192.1536 3197.5503 3.5934 6.0655 3.9177 4.0802 3.2427 5.8683 2.3388 5.9784 2.2736 3.3497 3.6855 6.1073 3.6314 1.7703 1.4919 2.7988 3.4645 5.4807 5.1497 6.3462 4.6041 4.0280 5.5830 5.3116 4.4615 7.8497 6.9364 4.0354 9.6973 9.3321 3.9373 6.6213 4.1412 1.3855 6.3171 3.2049 1.6871 1.1793 6.2817 2.1739 1.6895 1.4750 6.8786 2.7262 2.8716 1.3677 1.3028 5.5837 4.7480 2.1437 6.0039 1.9971 2.0658 1.5637 1.4628 1.5763 1.6111 1.7943 2.6452 1.7104 1.0978 1.0923 6.1890 3.2893 1.2187 1.8141 1.7802 1.2743 1.3090 2.7565 1.0404 1.0400 1.2963 1.3022 1.3755 1.0816 1.1080 3.4764 7.7442 9.1189 5.9334 1.0361 1.0356 1.0630 1.0614 1.1021 1.1029 1.1000 1.0998 1.1056 1.1067 1.0922 1.0867 1.0894 1.0943 1.0975 0.0016 0.0034 0.0032 0.0064 0.0065 0.0247 0.0120 0.0459 0.0278 0.0637 0.0750 0.1716 0.1146 0.0628 0.0589 0.1299 0.1877 0.3761 0.4196 0.5918 0.4748 0.4319 0.6651 0.7496 0.6587 1.3273 1.2272 0.7365 2.0831 2.1901 1.0946 1.8994 1.4613 0.4913 2.3052 1.2101 0.6496 0.4665 2.5201 0.8875 0.7724 0.7497 3.5326 1.4335 1.6132 0.7722 0.7729 3.3882 2.9916 1.3620 4.0444 1.4596 1.5304 1.2146 1.1779 1.2898 1.3313 1.5990 2.4108 1.6921 1.1221 1.1245 6.5015 3.6266 1.4035 2.0906 2.0592 1.5220 1.5752 3.3478 1.3463 1.3513 1.7116 1.7228 1.8280 1.4516 1.4936 4.8169 11.7316 13.9873 9.5507 5.6179 5.6165 5.8427 5.8455 6.2333 6.2485 6.2425 6.2681 6.3649 6.3817 6.4463 6.4267 6.4928 6.5697 6.6111 0.5185 0.5094 0.3566 0.3235 1.2794 0.0132 1.6197 0.5092 4.0405 4.5518 2.9171 3.8719 1.5537 0.2872 2.3695 0.8920 3.7697 1.2932 8.2767 23.1156 9.7368 7.6386 12.6122 28.5414 0.1304 5.0652 3.4051 4.2850 5.5660 70.2788 27.8839 79.6700 20.4953 59.8661 36.1873 6.9043 118.0992 11.0626 213.7542 137.1900 0.3902 12.4699 26.4111 158.7842 126.1210 6.5692 0.1035 86.2545 499.1297 15.8207 61.8218 34.3743 25.4684 6.4722 37.3361 19.1388 23.0923 63.2080 125.8016 44.7536 0.9870 7.7986 226.0001 28.3538 0.3427 20.4968 11.2729 22.5469 9.3821 126.3572 5.6156 6.5838 4.1321 1.3295 13.9826 11.6214 11.7805 24.2894 11.3621 122.7484 2.5673 18.1315 10.8503 24.0308 27.2275 13.6205 9.8474 24.8509 8.4532 29.4633 30.8943 7.4471 1.2635 5.6009 10.1157 10.9496 -0.03 -0.01 -0.03 0.00 -0.02 -0.03 0.01 -0.03 -0.01 0.01 -0.03 -0.04 0.03 -0.04 -0.03 -0.01 -0.03 0.05 0.04 0.05 -0.14 -0.01 -0.01 0.04 0.02 0.03 -0.06 0.01 -0.01 -0.02 -0.05 0.08 0.01 0.02 -0.03 -0.03 -0.03 -0.02 0.13 0.02 0.06 -0.07 0.03 0.03 -0.13 -0.03 -0.00 0.12 -0.00 0.04 0.02 -0.07 0.06 0.29 0.07 -0.06 0.00 -0.14 0.24 -0.06 0.01 -0.01 -0.10 0.02 -0.02 -0.08 -0.02 -0.01 0.00 -0.05 -0.06 0.22 0.04 0.09 -0.15 0.05 0.04 -0.19 -0.05 -0.02 0.20 0.02 -0.11 0.36 -0.13 0.15 0.40 -0.11 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oldchk=/home/apulgar/almacen/pesticidas/G1/Quinalphos/gaussian/gas/CONF7/opt-b3 #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 Quinalphos CONF7 gas Redundant internal coordinates found in file. 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6.230876 1.513014 4.154923 6.347563 5.461580 5.313296 6.309553 7.001880 0.000000 2.960171 2.857574 3.781634 2.080393 4.110635 5.620626 7.136168 6.928038 7.600686 5.018902 1.092941 5.182251 7.835858 8.984016 5.906240 9.146683 9.664275 2.172946 6.473728 0.000000 4.379071 3.507427 4.193131 2.012967 4.365306 6.301576 7.617095 7.635646 8.218942 5.550170 1.089838 5.655570 8.631520 9.632038 6.320831 9.947271 10.400308 2.170266 6.702130 1.776223 0.000000 3.677975 3.202517 4.461845 4.043567 2.060448 4.235873 6.978478 5.249544 6.564040 4.831634 5.270068 1.092186 5.299449 7.665925 6.240802 6.594490 7.675550 6.373625 2.175557 5.219120 5.687293 0.000000 2.962752 2.761939 3.603116 4.156020 2.087266 2.712121 5.533623 3.623134 4.987586 3.568635 5.339722 1.089792 3.662592 6.052308 4.956517 4.995185 6.052067 6.104877 2.167289 5.269571 6.042890 1.778474 0.000000 4.995546 4.944984 4.841576 6.474660 4.504433 2.619795 4.575084 2.150717 3.424651 3.909392 7.598966 3.687881 1.083339 3.900180 4.746320 2.154324 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3.998346 10.051604 0.000000 3.603750 3.132731 2.773434 2.791198 4.608054 4.831530 5.364500 5.936120 6.163462 3.806011 2.165775 5.819410 7.136507 7.507947 4.141689 8.284720 8.450272 1.091589 6.833499 2.504844 3.078125 6.300237 5.737258 7.264769 7.893432 3.684727 9.211863 1.773904 0.000000 4.814926 4.349697 4.308501 3.398845 5.697857 6.497727 7.022293 7.656987 7.887861 5.473587 2.143785 6.996710 8.843583 9.236001 5.780746 10.023151 10.201567 1.093820 8.050672 2.521812 2.492117 7.290727 7.072663 8.907912 9.580314 5.179624 10.939224 1.775910 1.771382 0.000000 4.989157 3.889293 3.951338 4.949708 2.666454 2.824923 5.012003 3.331907 4.443388 3.594289 6.356756 2.148487 3.419934 5.363914 4.654709 4.531480 5.396695 6.902519 1.091132 6.686359 6.914646 3.072725 2.488027 3.049431 6.281711 5.451762 5.018303 6.799825 6.636454 7.983107 0.000000 5.456278 4.209811 4.732193 4.845534 2.636563 4.300674 6.553420 5.044865 6.146692 4.835383 6.291480 2.159124 5.134568 7.122229 5.983979 6.249581 7.162977 7.129724 1.092000 6.647563 6.597216 2.526253 3.073692 4.597757 8.010701 6.602072 6.629577 7.012190 7.119520 8.167119 1.776565 0.000000 5.429166 4.728312 5.288782 5.782149 3.353299 4.127493 6.596837 4.576930 5.857467 5.070369 7.171170 2.143942 4.202194 6.637634 6.261496 5.224985 6.369359 7.986058 1.094054 7.314714 7.652893 2.511853 2.519144 3.420740 7.639792 7.086681 5.382087 8.031173 7.771590 9.020104 1.776010 1.773936 0.000000 8.404535 8.219492 7.305884 9.602893 8.091282 5.254304 4.538619 3.887554 3.401095 5.956146 10.551173 7.697030 3.400131 2.136087 5.666323 2.164440 1.083737 10.305910 7.250047 10.732443 11.476378 8.667398 7.058967 4.308111 2.492483 6.593011 2.480623 10.243170 9.471157 11.223923 6.343446 8.088556 7.227086 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0053,.5531,1.995;-1.9807,.352,.0717;-1.024,-.8992,-.4801;-3.3351,-.0691,-.6603;-1.5575,1.5842,-.8422;.982,.1237,.0415;2.2509,-2.32,-.5785;2.3394,-.0015,.1414;2.9807,-1.2353,-.1745;.3273,-.9306,-.3419;-4.3172,-.9636,-.0646;-.8118,2.7436,-.3645;3.1196,1.1005,.5563;4.3865,-1.3367,-.0683;.957,-2.1744,-.6582;4.4877,.9742,.6507;5.1256,-.2485,.3372;-3.8743,-2.4147,-.1132;.1347,3.1639,-1.4676;-4.5109,-.6356,.9598;-5.2119,-.7969,-.6642;-1.5457,3.5183,-.1319;-.2761,2.473,.5452;2.6146,2.0283,.7967;4.8495,-2.2851,-.3133;.348,-3.0156,-.974;5.0857,1.8199,.9707;-3.6355,-2.7119,-1.1363;-2.9951,-2.579,.5126;-4.6831,-3.0513,.2569;.8533,2.3679,-1.6693;-.4119,3.3888,-2.3858;.6808,4.0608,-1.1605;6.2035,-.3249,.4195; 0.5738042 0.2040479 0.1726324 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= 524 RedAO= T EigKep= 2.71D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 9.80D-07 NBFU= 522 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= 541 541 541 541 541 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.41237274383 -1541.41237274401 -0.000000000185 -1541.41237274 2 1.537080352011e+03 -7.186290205877e+03 2.329320651568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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. PT270.900S 2023-11-28T12:21:03.000 -88.81169 -77.21231 -19.18365 -19.16307 -19.16261 -14.34400 -14.33899 -10.29720 -10.24242 -10.23810 -10.23543 -10.23538 -10.22850 -10.19819 -10.19505 -10.19358 -10.19352 -10.17317 -10.17053 -7.89966 -6.69212 -5.86414 -5.85626 -5.85610 -4.85465 -4.85377 -4.85252 -1.11952 -1.07346 -1.04861 -0.99683 -0.93168 -0.86936 -0.79961 -0.77617 -0.77053 -0.76804 -0.73924 -0.69868 -0.67557 -0.65856 -0.63763 -0.62715 -0.59756 -0.57083 -0.56043 -0.54233 -0.52918 -0.50296 -0.49281 -0.48739 -0.48643 -0.47573 -0.45831 -0.45241 -0.44880 -0.44578 -0.43591 -0.41979 -0.41483 -0.40176 -0.39247 -0.38770 -0.38592 -0.38333 -0.38017 -0.36406 -0.35386 -0.34513 -0.33961 -0.33590 -0.33048 -0.31654 -0.27575 -0.26919 -0.26087 -0.25153 -0.24815 -0.08630 -0.04028 -0.01639 -0.00359 0.00195 0.00914 0.01568 0.02029 0.02220 0.02594 0.03066 0.03199 0.03777 0.03819 0.04366 0.04819 0.05271 0.05684 0.06005 0.06179 0.06503 0.06724 0.07070 0.07519 0.07951 0.08315 0.08568 0.08896 0.09419 0.09605 0.09825 0.10446 0.10709 0.11203 0.11614 0.11771 0.12267 0.12463 0.13197 0.13444 0.13641 0.14162 0.14485 0.14865 0.15019 0.15287 0.15736 0.16121 0.16443 0.17052 0.17727 0.17750 0.17930 0.18254 0.18613 0.18939 0.19220 0.19564 0.19639 0.20019 0.20470 0.20668 0.20899 0.21385 0.21536 0.21995 0.22589 0.22707 0.23048 0.23582 0.23802 0.24024 0.24437 0.25229 0.25293 0.25632 0.26053 0.26389 0.26538 0.26626 0.27070 0.27652 0.27901 0.28160 0.28698 0.28993 0.29427 0.29944 0.30060 0.30657 0.31793 0.32090 0.32374 0.32847 0.32975 0.33630 0.33778 0.34296 0.34514 0.35159 0.35370 0.35401 0.35865 0.36479 0.36632 0.37511 0.38642 0.39497 0.39821 0.40454 0.41237 0.42579 0.42773 0.44607 0.44900 0.45867 0.46772 0.47309 0.48924 0.49083 0.49860 0.50875 0.51405 0.51833 0.52639 0.53472 0.53885 0.54496 0.55189 0.55970 0.56478 0.57749 0.57970 0.58459 0.58900 0.59755 0.60235 0.60941 0.61374 0.62032 0.62664 0.63943 0.64894 0.65445 0.66463 0.66612 0.67315 0.67827 0.68262 0.68625 0.69723 0.69854 0.70297 0.70836 0.71211 0.72191 0.72386 0.73110 0.73935 0.74665 0.75675 0.76617 0.76949 0.78624 0.79654 0.80100 0.80656 0.81822 0.82238 0.83342 0.84619 0.84989 0.85195 0.86179 0.86831 0.88283 0.89083 0.89959 0.90034 0.91495 0.92144 0.92719 0.94313 0.95663 0.96275 0.96523 0.96842 0.98072 0.98184 0.98824 0.99533 0.99865 1.01035 1.01738 1.02071 1.04868 1.05641 1.06729 1.08154 1.08604 1.09573 1.09960 1.10862 1.11294 1.12184 1.13175 1.13919 1.16211 1.17911 1.18741 1.20689 1.22292 1.24013 1.24505 1.25223 1.26024 1.26433 1.28104 1.29018 1.31049 1.32118 1.33390 1.35062 1.36306 1.38991 1.42273 1.44404 1.45587 1.46985 1.47535 1.49502 1.49997 1.50409 1.51400 1.53348 1.55044 1.55230 1.55775 1.56778 1.57248 1.57262 1.58026 1.58614 1.59435 1.60188 1.60853 1.61203 1.61820 1.63085 1.64073 1.65075 1.66324 1.66767 1.67818 1.68471 1.69113 1.71225 1.72012 1.72594 1.73006 1.73981 1.74542 1.75868 1.76381 1.77504 1.79503 1.79757 1.80812 1.82354 1.83353 1.84986 1.85411 1.86720 1.87177 1.88842 1.89088 1.89751 1.90494 1.90704 1.92840 1.93143 1.94262 1.95565 1.97069 1.97486 1.98394 2.00903 2.01695 2.02771 2.03564 2.06071 2.08423 2.10068 2.10707 2.12651 2.15583 2.17648 2.18767 2.19065 2.25234 2.26262 2.27532 2.27956 2.29107 2.30140 2.31765 2.32393 2.33735 2.33991 2.38287 2.42319 2.44817 2.45948 2.47475 2.48155 2.48310 2.49247 2.49452 2.51061 2.52161 2.56430 2.57476 2.58491 2.59522 2.61330 2.62627 2.63259 2.64610 2.65078 2.65643 2.66103 2.67695 2.68442 2.71002 2.72039 2.72396 2.73365 2.73629 2.73745 2.76215 2.76574 2.78479 2.79144 2.80270 2.80508 2.81189 2.82805 2.83117 2.83375 2.83908 2.86043 2.87416 2.87933 2.89311 2.90155 2.91012 2.91936 2.96026 2.97436 2.98314 2.99646 3.01532 3.03213 3.06708 3.07871 3.08863 3.12862 3.14434 3.15640 3.17958 3.25859 3.27039 3.29168 3.32902 3.34757 3.36802 3.38471 3.43984 3.45394 3.47958 3.50709 3.53319 3.58990 3.70788 3.80277 3.80449 3.80515 3.81953 3.82299 3.82999 3.88876 3.89214 3.92189 3.95280 3.97289 4.00216 4.01653 4.02875 4.09629 4.16338 4.18267 4.21770 4.22991 4.38275 4.59917 4.82190 4.94328 5.01741 5.06576 5.07920 5.11157 5.12546 5.20590 5.41501 5.43267 5.52846 5.71797 7.23848 7.99796 13.95355 14.01466 14.05023 17.37423 17.41153 17.49990 23.60785 23.83886 23.84528 23.86756 23.91686 23.93171 23.96553 23.98117 23.98708 23.99886 24.10522 24.17762 35.59241 35.75684 49.89802 49.90592 49.94747 163.35883 189.19829 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 S P O O O N N 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 -0.085767 -0.079517 -0.087804 0.013168 -0.018639 0.171965 -0.024378 -0.104022 -0.198425 0.329078 -0.243679 -0.221160 -0.081481 -0.165335 -0.223657 -0.242615 -0.154824 -0.458203 -0.464207 0.188321 0.169879 0.175948 0.186665 0.126403 0.135235 0.142259 0.133980 0.157066 0.174454 0.146382 0.167309 0.155475 0.145831 0.134295 -0.00000 0.9870 0.6285 -0.9008 1.4767 -108.8788 -119.0676 -135.2507 11.1305 3.9340 -0.1060 12.1869 1.9981 -14.1850 11.1305 3.9340 -0.1060 -8.9092 35.8836 -17.8247 -24.9269 -16.7265 8.9624 -7.6417 -0.0695 -4.1491 4.3474 -5311.4664 -1936.4804 -719.3443 136.8648 91.1799 60.4145 -9.7726 20.7703 -7.2618 -1313.7594 -1220.8856 -457.5354 18.6322 31.4793 17.7904 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-11-28T00:00:00.000 0 Wavefunction Quinalphos CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.4123727 RMSD=7.105e-09 Dipole=-0.1970051,-0.5199241,0.1684734 Quadrupole=2.9274545,-7.1313756,4.2039211,3.5631406,-7.8905698,-7.8291581 PG=C01 [X(C12H15N2O3P1S1)] 0 1.7007395685 2.2936541851 0.868008607 0 1.9745842257 0.6424020941 -0.100632994 0 0.7553149952 0.2608400238 -1.1744983424 0 3.1986687843 0.5606085894 -1.1216199268 0 2.2089538709 -0.710993563 0.70316014 0 -0.8055651177 -0.2498537903 0.4520365796 0 -2.7275444934 -0.3978031599 -1.6095865063 0 -2.1085505599 -0.550773163 0.7344964337 0 -3.079015147 -0.6282536271 -0.3073130521 0 -0.5155995811 -0.0350492696 -0.7957336528 0 3.6573323204 1.6971123137 -1.9074820023 0 1.8558678494 -0.9055282346 2.1052744177 0 -2.5018190213 -0.7931900119 2.0693999115 0 -4.4188034987 -0.9467941429 0.0110197412 0 -1.4790130466 -0.1058585911 -1.8495693008 0 -3.8139896414 -1.1020422842 2.3514097752 0 -4.7776844759 -1.1798783026 1.3193834076 0 2.7381010549 1.9919750878 -3.078905647 0 1.3557078922 -2.3253579155 2.2573803048 0 3.7560602205 2.5611120859 -1.2454568298 0 4.6489442326 1.3931049232 -2.2421943213 0 2.7608779627 -0.7213414586 2.688284831 0 1.0948001017 -0.1776596684 2.3856862063 0 -1.7518917687 -0.725196291 2.8482506349 0 -5.137001374 -0.9986717847 -0.7985046179 0 -1.1667342739 0.0842420065 -2.8716181193 0 -4.1153709212 -1.2863608737 3.3762865457 0 2.60901651 1.1045896532 -3.7018995059 0 1.7564579004 2.3233378199 -2.7351880787 0 3.1750549014 2.7878274188 -3.6889315857 0 0.4510687648 -2.4702922128 1.6647658279 0 2.1118594004 -3.0423090256 1.93076181 0 1.1225877094 -2.5216767937 3.3081263656 0 -5.8046629442 -1.4237909386 1.5649619129 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7007,2.2937,.868;1.9746,.6424,-.1006;.7553,.2608,-1.1745;3.1987,.5606,-1.1216;2.209,-.711,.7032;-.8056,-.2499,.452;-2.7275,-.3978,-1.6096;-2.1086,-.5508,.7345;-3.079,-.6283,-.3073;-.5156,-.035,-.7957;3.6573,1.6971,-1.9075;1.8559,-.9055,2.1053;-2.5018,-.7932,2.0694;-4.4188,-.9468,.011;-1.479,-.1059,-1.8496;-3.814,-1.102,2.3514;-4.7777,-1.1799,1.3194;2.7381,1.992,-3.0789;1.3557,-2.3254,2.2574;3.7561,2.5611,-1.2455;4.6489,1.3931,-2.2422;2.7609,-.7213,2.6883;1.0948,-.1777,2.3857;-1.7519,-.7252,2.8483;-5.137,-.9987,-.7985;-1.1667,.0842,-2.8716;-4.1154,-1.2864,3.3763;2.609,1.1046,-3.7019;1.7565,2.3233,-2.7352;3.1751,2.7878,-3.6889;.4511,-2.4703,1.6648;2.1119,-3.0423,1.9308;1.1226,-2.5217,3.3081;-5.8047,-1.4238,1.565; oldchk=/home/apulgar/almacen/pesticidas/G1/Quinalphos/gaussian/gas/CONF7/opt-b3 #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 Quinalphos CONF7 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 32 31 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 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 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 543 A 524 A 524 832 543 78 78 1778.5120084277 34 34 34 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 -0.0351788739 0.000000 1.933880 0.000000 3.032820 1.668950 0.000000 3.034116 1.596085 2.462242 0.000000 3.051781 1.591443 2.565761 2.434405 0.000000 3.595001 2.971665 2.311443 4.378028 3.059908 0.000000 5.743877 5.046680 3.571193 6.023012 5.460394 2.822443 0.000000 4.755973 4.335101 3.536199 5.731223 4.320590 1.366787 2.429255 0.000000 5.724070 5.214993 4.030457 6.440947 5.384284 2.426597 1.368413 1.425893 0.000000 3.619815 2.672662 1.358763 3.775818 3.182259 1.298904 2.384669 2.268274 2.676106 0.000000 3.447820 2.684913 3.319917 1.455882 3.835652 5.410680 6.726371 6.728926 7.303851 4.652927 0.000000 3.433607 2.697445 3.650827 3.790187 1.458917 3.200989 5.921625 4.209691 5.500048 3.846744 5.110893 0.000000 5.351023 5.177659 4.716225 6.671652 4.905583 2.405900 3.707051 1.412584 2.451351 3.567749 7.742890 4.359282 0.000000 6.977374 6.588886 5.443835 7.847357 6.667970 3.706172 2.405850 2.453063 1.413448 4.088659 8.711766 6.615067 2.816976 0.000000 4.822211 3.942842 2.362713 4.780669 4.525894 2.402427 1.304475 2.696602 2.282862 1.429598 5.443905 5.234662 4.108148 3.579292 0.000000 6.644055 6.524047 5.930263 8.000233 6.256636 3.658478 4.167230 2.413883 2.798834 4.682132 9.044008 5.678599 1.377211 2.422257 4.908434 0.000000 7.364723 7.136546 6.237724 8.521150 7.029417 4.170728 3.659724 2.803951 2.415763 4.893845 9.478357 6.685575 2.427265 1.376568 4.698618 1.414159 0.000000 4.092097 3.357739 3.248852 2.468177 4.678681 5.481872 6.143551 6.670655 6.956016 4.461868 1.517947 6.004131 7.856141 8.330984 4.867877 9.054897 9.267828 0.000000 4.835770 3.840681 4.338973 4.810712 2.397874 3.498297 5.944901 4.179643 5.396720 4.250742 6.230876 1.513014 4.154923 6.347563 5.461580 5.313296 6.309553 7.001880 0.000000 2.960171 2.857574 3.781634 2.080393 4.110635 5.620626 7.136168 6.928038 7.600686 5.018902 1.092941 5.182251 7.835858 8.984016 5.906240 9.146683 9.664275 2.172946 6.473728 0.000000 4.379071 3.507427 4.193131 2.012967 4.365306 6.301576 7.617095 7.635646 8.218942 5.550170 1.089838 5.655570 8.631520 9.632038 6.320831 9.947271 10.400308 2.170266 6.702130 1.776223 0.000000 3.677975 3.202517 4.461845 4.043567 2.060448 4.235873 6.978478 5.249544 6.564040 4.831634 5.270068 1.092186 5.299449 7.665925 6.240802 6.594490 7.675550 6.373625 2.175557 5.219120 5.687293 0.000000 2.962752 2.761939 3.603116 4.156020 2.087266 2.712121 5.533623 3.623134 4.987586 3.568635 5.339722 1.089792 3.662592 6.052308 4.956517 4.995185 6.052067 6.104877 2.167289 5.269571 6.042890 1.778474 0.000000 4.995546 4.944984 4.841576 6.474660 4.504433 2.619795 4.575084 2.150717 3.424651 3.909392 7.598966 3.687881 1.083339 3.900180 4.746320 2.154324 3.420467 7.916706 3.544971 7.608929 8.448108 4.515606 2.935544 0.000000 7.769902 7.331766 6.037146 8.486410 7.503387 4.570112 2.612351 3.423773 2.147973 4.720798 9.264847 7.572373 3.900165 1.083434 3.909313 3.418041 2.155782 8.727052 7.297520 9.589493 10.176913 8.637772 7.046168 4.983230 0.000000 5.204682 4.225847 2.570151 4.727173 4.980633 3.359873 2.064272 3.780784 3.277214 2.178877 5.177116 5.906372 5.192879 4.466385 1.085468 5.974550 5.674633 4.350880 6.202863 5.745711 5.994282 6.854752 5.729082 5.806419 4.607985 0.000000 7.275652 7.273008 6.843030 8.782803 6.890119 4.536562 5.251145 3.398157 3.882788 5.650654 9.860742 6.116878 2.134179 3.395938 5.971058 1.084056 2.163527 9.969306 5.680156 9.905705 10.749888 6.933642 5.418154 2.485913 4.307595 7.043389 0.000000 4.808628 3.685816 3.245902 2.702119 4.781312 5.545184 5.925693 6.684106 6.846873 4.416764 2.161014 6.191210 7.939150 8.208788 4.648473 9.097625 9.219296 1.091896 6.989159 3.077544 2.524933 6.647672 6.402790 8.078992 8.535467 3.998346 10.051604 0.000000 3.603750 3.132731 2.773434 2.791198 4.608054 4.831530 5.364500 5.936120 6.163462 3.806011 2.165775 5.819410 7.136507 7.507947 4.141689 8.284720 8.450272 1.091589 6.833499 2.504844 3.078125 6.300237 5.737258 7.264769 7.893432 3.684727 9.211863 1.773904 0.000000 4.814926 4.349697 4.308501 3.398845 5.697857 6.497727 7.022293 7.656987 7.887861 5.473587 2.143785 6.996710 8.843583 9.236001 5.780746 10.023151 10.201567 1.093820 8.050672 2.521812 2.492117 7.290727 7.072663 8.907912 9.580314 5.179624 10.939224 1.775910 1.771382 0.000000 4.989157 3.889293 3.951338 4.949708 2.666454 2.824923 5.012003 3.331907 4.443388 3.594289 6.356756 2.148487 3.419934 5.363914 4.654709 4.531480 5.396695 6.902519 1.091132 6.686359 6.914646 3.072725 2.488027 3.049431 6.281711 5.451762 5.018303 6.799825 6.636454 7.983107 0.000000 5.456278 4.209811 4.732193 4.845534 2.636563 4.300674 6.553420 5.044865 6.146692 4.835383 6.291480 2.159124 5.134568 7.122229 5.983979 6.249581 7.162977 7.129724 1.092000 6.647563 6.597216 2.526253 3.073692 4.597757 8.010701 6.602072 6.629577 7.012190 7.119520 8.167119 1.776565 0.000000 5.429166 4.728312 5.288782 5.782149 3.353299 4.127493 6.596837 4.576930 5.857467 5.070369 7.171170 2.143942 4.202194 6.637634 6.261496 5.224985 6.369359 7.986058 1.094054 7.314714 7.652893 2.511853 2.519144 3.420740 7.639792 7.086681 5.382087 8.031173 7.771590 9.020104 1.776010 1.773936 0.000000 8.404535 8.219492 7.305884 9.602893 8.091282 5.254304 4.538619 3.887554 3.401095 5.956146 10.551173 7.697030 3.400131 2.136087 5.666323 2.164440 1.083737 10.305910 7.250047 10.732443 11.476378 8.667398 7.058967 4.308111 2.492483 6.593011 2.480623 10.243170 9.471157 11.223923 6.343446 8.088556 7.227086 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0053,.5531,1.995;-1.9807,.352,.0717;-1.024,-.8992,-.4801;-3.3351,-.0691,-.6603;-1.5575,1.5842,-.8422;.982,.1237,.0415;2.2509,-2.32,-.5785;2.3394,-.0015,.1414;2.9807,-1.2353,-.1745;.3273,-.9306,-.3419;-4.3172,-.9636,-.0646;-.8118,2.7436,-.3645;3.1196,1.1005,.5563;4.3865,-1.3367,-.0683;.957,-2.1744,-.6582;4.4877,.9742,.6507;5.1256,-.2485,.3372;-3.8743,-2.4147,-.1132;.1347,3.1639,-1.4676;-4.5109,-.6356,.9598;-5.2119,-.7969,-.6642;-1.5457,3.5183,-.1319;-.2761,2.473,.5452;2.6146,2.0283,.7967;4.8495,-2.2851,-.3133;.348,-3.0156,-.974;5.0857,1.8199,.9707;-3.6355,-2.7119,-1.1363;-2.9951,-2.579,.5126;-4.6831,-3.0513,.2569;.8533,2.3679,-1.6693;-.4119,3.3888,-2.3858;.6808,4.0608,-1.1605;6.2035,-.3249,.4195; 0.5738042 0.2040479 0.1726324 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= 524 RedAO= T EigKep= 2.71D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 9.80D-07 NBFU= 522 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= 541 541 541 541 541 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.41237274383 -1541.41237274391 -0.000000000077 -1541.41237274 2 1.537080352011e+03 -7.186290205877e+03 2.329320651568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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 3.7165 333.60 0.0171 0.000 74 79 -0.36095 75 79 -0.10047 77 79 0.42364 78 79 0.42002 -1541.27579390 2 Singlet-A 3.8484 322.17 0.0276 0.000 74 79 0.14017 77 79 -0.41828 78 79 0.54378 3 Singlet-A 4.0538 305.85 0.0116 0.000 74 79 0.55639 75 79 0.15628 77 79 0.37167 78 79 0.14154 4 Singlet-A 4.1548 298.41 0.0211 0.000 75 80 0.11122 76 79 0.68728 5 Singlet-A 4.4116 281.04 0.0820 0.000 74 79 -0.17401 75 79 0.61256 76 80 -0.23682 77 80 0.11940 6 Singlet-A 4.9839 248.77 0.0039 0.000 74 80 -0.32167 75 80 -0.11142 77 80 0.42162 78 80 0.44639 7 Singlet-A 5.1529 240.61 0.0794 0.000 74 80 0.19467 76 80 -0.17743 77 80 -0.38900 78 80 0.51311 8 Singlet-A 5.3387 232.24 0.0011 0.000 72 79 -0.18729 74 80 0.53663 75 80 0.12771 76 80 0.10619 77 80 0.35870 9 Singlet-A 5.4557 227.26 0.0002 0.000 71 79 -0.19414 72 79 0.62726 74 80 0.18628 10 Singlet-A 5.5170 224.73 0.3425 0.000 73 79 -0.12820 75 79 0.21006 75 80 -0.17022 75 81 0.22538 76 80 0.43373 78 81 0.34229 PT8759.400S 2023-11-28T12:39:36.000 -88.81169 -77.21231 -19.18365 -19.16307 -19.16261 -14.34400 -14.33899 -10.29720 -10.24242 -10.23810 -10.23543 -10.23538 -10.22850 -10.19819 -10.19505 -10.19358 -10.19352 -10.17317 -10.17053 -7.89966 -6.69212 -5.86414 -5.85626 -5.85610 -4.85465 -4.85377 -4.85252 -1.11952 -1.07346 -1.04861 -0.99683 -0.93168 -0.86936 -0.79961 -0.77617 -0.77053 -0.76804 -0.73924 -0.69868 -0.67557 -0.65856 -0.63763 -0.62715 -0.59756 -0.57083 -0.56043 -0.54233 -0.52918 -0.50296 -0.49281 -0.48739 -0.48643 -0.47573 -0.45831 -0.45241 -0.44880 -0.44578 -0.43591 -0.41979 -0.41483 -0.40176 -0.39247 -0.38770 -0.38592 -0.38333 -0.38017 -0.36406 -0.35386 -0.34513 -0.33961 -0.33590 -0.33048 -0.31654 -0.27575 -0.26919 -0.26087 -0.25153 -0.24815 -0.08630 -0.04028 -0.01639 -0.00359 0.00195 0.00914 0.01568 0.02029 0.02220 0.02594 0.03066 0.03199 0.03777 0.03819 0.04366 0.04819 0.05271 0.05684 0.06005 0.06179 0.06503 0.06724 0.07070 0.07519 0.07951 0.08315 0.08568 0.08896 0.09419 0.09605 0.09825 0.10446 0.10709 0.11203 0.11614 0.11771 0.12267 0.12463 0.13197 0.13444 0.13641 0.14162 0.14485 0.14865 0.15019 0.15287 0.15736 0.16121 0.16443 0.17052 0.17727 0.17750 0.17930 0.18254 0.18613 0.18939 0.19220 0.19564 0.19639 0.20019 0.20470 0.20668 0.20899 0.21385 0.21536 0.21995 0.22589 0.22707 0.23048 0.23582 0.23802 0.24024 0.24437 0.25229 0.25293 0.25632 0.26053 0.26389 0.26538 0.26626 0.27070 0.27652 0.27901 0.28160 0.28698 0.28993 0.29427 0.29944 0.30060 0.30657 0.31793 0.32090 0.32374 0.32847 0.32975 0.33630 0.33778 0.34296 0.34514 0.35159 0.35370 0.35401 0.35865 0.36479 0.36632 0.37511 0.38642 0.39497 0.39821 0.40454 0.41237 0.42579 0.42773 0.44607 0.44900 0.45867 0.46772 0.47309 0.48924 0.49083 0.49860 0.50875 0.51405 0.51833 0.52639 0.53472 0.53885 0.54496 0.55189 0.55970 0.56478 0.57749 0.57970 0.58459 0.58900 0.59755 0.60235 0.60941 0.61374 0.62032 0.62664 0.63943 0.64894 0.65445 0.66463 0.66612 0.67315 0.67827 0.68262 0.68625 0.69723 0.69854 0.70297 0.70836 0.71211 0.72191 0.72386 0.73110 0.73935 0.74665 0.75675 0.76617 0.76949 0.78624 0.79654 0.80100 0.80656 0.81822 0.82238 0.83342 0.84619 0.84989 0.85195 0.86179 0.86831 0.88283 0.89083 0.89959 0.90034 0.91495 0.92144 0.92719 0.94313 0.95663 0.96275 0.96523 0.96842 0.98072 0.98184 0.98824 0.99533 0.99865 1.01035 1.01738 1.02071 1.04868 1.05641 1.06729 1.08154 1.08604 1.09573 1.09960 1.10862 1.11294 1.12184 1.13175 1.13919 1.16211 1.17911 1.18741 1.20689 1.22292 1.24013 1.24505 1.25223 1.26024 1.26433 1.28104 1.29018 1.31049 1.32118 1.33390 1.35062 1.36306 1.38991 1.42273 1.44404 1.45587 1.46985 1.47535 1.49502 1.49997 1.50409 1.51400 1.53348 1.55044 1.55230 1.55775 1.56778 1.57248 1.57262 1.58026 1.58614 1.59435 1.60188 1.60853 1.61203 1.61820 1.63085 1.64073 1.65075 1.66324 1.66767 1.67818 1.68471 1.69113 1.71225 1.72012 1.72594 1.73006 1.73981 1.74542 1.75868 1.76381 1.77504 1.79503 1.79757 1.80812 1.82354 1.83353 1.84986 1.85411 1.86720 1.87177 1.88842 1.89088 1.89751 1.90494 1.90704 1.92840 1.93143 1.94262 1.95565 1.97069 1.97486 1.98394 2.00903 2.01695 2.02771 2.03564 2.06071 2.08423 2.10068 2.10707 2.12651 2.15583 2.17648 2.18767 2.19065 2.25234 2.26262 2.27532 2.27956 2.29107 2.30140 2.31765 2.32393 2.33735 2.33991 2.38287 2.42319 2.44817 2.45948 2.47475 2.48155 2.48310 2.49247 2.49452 2.51061 2.52161 2.56430 2.57476 2.58491 2.59522 2.61330 2.62627 2.63259 2.64610 2.65078 2.65643 2.66103 2.67695 2.68442 2.71002 2.72039 2.72396 2.73365 2.73629 2.73745 2.76215 2.76574 2.78479 2.79144 2.80270 2.80508 2.81189 2.82805 2.83117 2.83375 2.83908 2.86043 2.87416 2.87933 2.89311 2.90155 2.91012 2.91936 2.96026 2.97436 2.98314 2.99646 3.01532 3.03213 3.06708 3.07871 3.08863 3.12862 3.14434 3.15640 3.17958 3.25859 3.27039 3.29168 3.32902 3.34757 3.36802 3.38471 3.43984 3.45394 3.47958 3.50709 3.53319 3.58990 3.70788 3.80277 3.80449 3.80515 3.81953 3.82299 3.82999 3.88876 3.89214 3.92189 3.95280 3.97289 4.00216 4.01653 4.02875 4.09629 4.16338 4.18267 4.21770 4.22991 4.38275 4.59917 4.82190 4.94328 5.01741 5.06576 5.07920 5.11157 5.12546 5.20590 5.41501 5.43267 5.52846 5.71797 7.23848 7.99796 13.95355 14.01466 14.05023 17.37423 17.41153 17.49990 23.60785 23.83886 23.84528 23.86756 23.91686 23.93171 23.96553 23.98117 23.98708 23.99886 24.10522 24.17762 35.59241 35.75684 49.89802 49.90592 49.94747 163.35883 189.19829 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 S P O O O N N 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 -0.085767 -0.079517 -0.087804 0.013168 -0.018639 0.171965 -0.024378 -0.104022 -0.198425 0.329078 -0.243679 -0.221160 -0.081481 -0.165335 -0.223657 -0.242615 -0.154824 -0.458203 -0.464207 0.188321 0.169879 0.175948 0.186665 0.126403 0.135235 0.142259 0.133980 0.157066 0.174454 0.146382 0.167309 0.155475 0.145831 0.134295 -0.00000 0.9870 0.6285 -0.9008 1.4767 -108.8788 -119.0676 -135.2507 11.1305 3.9340 -0.1060 12.1869 1.9981 -14.1850 11.1305 3.9340 -0.1060 -8.9092 35.8836 -17.8247 -24.9269 -16.7265 8.9624 -7.6417 -0.0695 -4.1491 4.3474 -5311.4664 -1936.4804 -719.3443 136.8648 91.1799 60.4145 -9.7726 20.7703 -7.2618 -1313.7594 -1220.8856 -457.5354 18.6322 31.4793 17.7904 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-11-28T00:00:00.000 0 Electronic spectrum QuinalphosCONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.4123727 RMSD=7.109e-09 PG=C01 [X(C12H15N2O3P1S1)] 0 1.7007395685 2.2936541851 0.868008607 0 1.9745842257 0.6424020941 -0.100632994 0 0.7553149952 0.2608400238 -1.1744983424 0 3.1986687843 0.5606085894 -1.1216199268 0 2.2089538709 -0.710993563 0.70316014 0 -0.8055651177 -0.2498537903 0.4520365796 0 -2.7275444934 -0.3978031599 -1.6095865063 0 -2.1085505599 -0.550773163 0.7344964337 0 -3.079015147 -0.6282536271 -0.3073130521 0 -0.5155995811 -0.0350492696 -0.7957336528 0 3.6573323204 1.6971123137 -1.9074820023 0 1.8558678494 -0.9055282346 2.1052744177 0 -2.5018190213 -0.7931900119 2.0693999115 0 -4.4188034987 -0.9467941429 0.0110197412 0 -1.4790130466 -0.1058585911 -1.8495693008 0 -3.8139896414 -1.1020422842 2.3514097752 0 -4.7776844759 -1.1798783026 1.3193834076 0 2.7381010549 1.9919750878 -3.078905647 0 1.3557078922 -2.3253579155 2.2573803048 0 3.7560602205 2.5611120859 -1.2454568298 0 4.6489442326 1.3931049232 -2.2421943213 0 2.7608779627 -0.7213414586 2.688284831 0 1.0948001017 -0.1776596684 2.3856862063 0 -1.7518917687 -0.725196291 2.8482506349 0 -5.137001374 -0.9986717847 -0.7985046179 0 -1.1667342739 0.0842420065 -2.8716181193 0 -4.1153709212 -1.2863608737 3.3762865457 0 2.60901651 1.1045896532 -3.7018995059 0 1.7564579004 2.3233378199 -2.7351880787 0 3.1750549014 2.7878274188 -3.6889315857 0 0.4510687648 -2.4702922128 1.6647658279 0 2.1118594004 -3.0423090256 1.93076181 0 1.1225877094 -2.5216767937 3.3081263656 0 -5.8046629442 -1.4237909386 1.5649619129 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7007,2.2937,.868;1.9746,.6424,-.1006;.7553,.2608,-1.1745;3.1987,.5606,-1.1216;2.209,-.711,.7032;-.8056,-.2499,.452;-2.7275,-.3978,-1.6096;-2.1086,-.5508,.7345;-3.079,-.6283,-.3073;-.5156,-.035,-.7957;3.6573,1.6971,-1.9075;1.8559,-.9055,2.1053;-2.5018,-.7932,2.0694;-4.4188,-.9468,.011;-1.479,-.1059,-1.8496;-3.814,-1.102,2.3514;-4.7777,-1.1799,1.3194;2.7381,1.992,-3.0789;1.3557,-2.3254,2.2574;3.7561,2.5611,-1.2455;4.6489,1.3931,-2.2422;2.7609,-.7213,2.6883;1.0948,-.1777,2.3857;-1.7519,-.7252,2.8483;-5.137,-.9987,-.7985;-1.1667,.0842,-2.8716;-4.1154,-1.2864,3.3763;2.609,1.1046,-3.7019;1.7565,2.3233,-2.7352;3.1751,2.7878,-3.6889;.4511,-2.4703,1.6648;2.1119,-3.0423,1.9308;1.1226,-2.5217,3.3081;-5.8047,-1.4238,1.565; oldchk=/home/apulgar/almacen/pesticidas/G1/Quinalphos/gaussian/gas/CONF7/opt-b3 #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 Quinalphos CONF7 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 32 31 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 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 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 1006 A 892 A 892 1295 1006 78 78 1778.5120084277 34 34 34 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 -0.0351788739 0.000000 1.933880 0.000000 3.032820 1.668950 0.000000 3.034116 1.596085 2.462242 0.000000 3.051781 1.591443 2.565761 2.434405 0.000000 3.595001 2.971665 2.311443 4.378028 3.059908 0.000000 5.743877 5.046680 3.571193 6.023012 5.460394 2.822443 0.000000 4.755973 4.335101 3.536199 5.731223 4.320590 1.366787 2.429255 0.000000 5.724070 5.214993 4.030457 6.440947 5.384284 2.426597 1.368413 1.425893 0.000000 3.619815 2.672662 1.358763 3.775818 3.182259 1.298904 2.384669 2.268274 2.676106 0.000000 3.447820 2.684913 3.319917 1.455882 3.835652 5.410680 6.726371 6.728926 7.303851 4.652927 0.000000 3.433607 2.697445 3.650827 3.790187 1.458917 3.200989 5.921625 4.209691 5.500048 3.846744 5.110893 0.000000 5.351023 5.177659 4.716225 6.671652 4.905583 2.405900 3.707051 1.412584 2.451351 3.567749 7.742890 4.359282 0.000000 6.977374 6.588886 5.443835 7.847357 6.667970 3.706172 2.405850 2.453063 1.413448 4.088659 8.711766 6.615067 2.816976 0.000000 4.822211 3.942842 2.362713 4.780669 4.525894 2.402427 1.304475 2.696602 2.282862 1.429598 5.443905 5.234662 4.108148 3.579292 0.000000 6.644055 6.524047 5.930263 8.000233 6.256636 3.658478 4.167230 2.413883 2.798834 4.682132 9.044008 5.678599 1.377211 2.422257 4.908434 0.000000 7.364723 7.136546 6.237724 8.521150 7.029417 4.170728 3.659724 2.803951 2.415763 4.893845 9.478357 6.685575 2.427265 1.376568 4.698618 1.414159 0.000000 4.092097 3.357739 3.248852 2.468177 4.678681 5.481872 6.143551 6.670655 6.956016 4.461868 1.517947 6.004131 7.856141 8.330984 4.867877 9.054897 9.267828 0.000000 4.835770 3.840681 4.338973 4.810712 2.397874 3.498297 5.944901 4.179643 5.396720 4.250742 6.230876 1.513014 4.154923 6.347563 5.461580 5.313296 6.309553 7.001880 0.000000 2.960171 2.857574 3.781634 2.080393 4.110635 5.620626 7.136168 6.928038 7.600686 5.018902 1.092941 5.182251 7.835858 8.984016 5.906240 9.146683 9.664275 2.172946 6.473728 0.000000 4.379071 3.507427 4.193131 2.012967 4.365306 6.301576 7.617095 7.635646 8.218942 5.550170 1.089838 5.655570 8.631520 9.632038 6.320831 9.947271 10.400308 2.170266 6.702130 1.776223 0.000000 3.677975 3.202517 4.461845 4.043567 2.060448 4.235873 6.978478 5.249544 6.564040 4.831634 5.270068 1.092186 5.299449 7.665925 6.240802 6.594490 7.675550 6.373625 2.175557 5.219120 5.687293 0.000000 2.962752 2.761939 3.603116 4.156020 2.087266 2.712121 5.533623 3.623134 4.987586 3.568635 5.339722 1.089792 3.662592 6.052308 4.956517 4.995185 6.052067 6.104877 2.167289 5.269571 6.042890 1.778474 0.000000 4.995546 4.944984 4.841576 6.474660 4.504433 2.619795 4.575084 2.150717 3.424651 3.909392 7.598966 3.687881 1.083339 3.900180 4.746320 2.154324 3.420467 7.916706 3.544971 7.608929 8.448108 4.515606 2.935544 0.000000 7.769902 7.331766 6.037146 8.486410 7.503387 4.570112 2.612351 3.423773 2.147973 4.720798 9.264847 7.572373 3.900165 1.083434 3.909313 3.418041 2.155782 8.727052 7.297520 9.589493 10.176913 8.637772 7.046168 4.983230 0.000000 5.204682 4.225847 2.570151 4.727173 4.980633 3.359873 2.064272 3.780784 3.277214 2.178877 5.177116 5.906372 5.192879 4.466385 1.085468 5.974550 5.674633 4.350880 6.202863 5.745711 5.994282 6.854752 5.729082 5.806419 4.607985 0.000000 7.275652 7.273008 6.843030 8.782803 6.890119 4.536562 5.251145 3.398157 3.882788 5.650654 9.860742 6.116878 2.134179 3.395938 5.971058 1.084056 2.163527 9.969306 5.680156 9.905705 10.749888 6.933642 5.418154 2.485913 4.307595 7.043389 0.000000 4.808628 3.685816 3.245902 2.702119 4.781312 5.545184 5.925693 6.684106 6.846873 4.416764 2.161014 6.191210 7.939150 8.208788 4.648473 9.097625 9.219296 1.091896 6.989159 3.077544 2.524933 6.647672 6.402790 8.078992 8.535467 3.998346 10.051604 0.000000 3.603750 3.132731 2.773434 2.791198 4.608054 4.831530 5.364500 5.936120 6.163462 3.806011 2.165775 5.819410 7.136507 7.507947 4.141689 8.284720 8.450272 1.091589 6.833499 2.504844 3.078125 6.300237 5.737258 7.264769 7.893432 3.684727 9.211863 1.773904 0.000000 4.814926 4.349697 4.308501 3.398845 5.697857 6.497727 7.022293 7.656987 7.887861 5.473587 2.143785 6.996710 8.843583 9.236001 5.780746 10.023151 10.201567 1.093820 8.050672 2.521812 2.492117 7.290727 7.072663 8.907912 9.580314 5.179624 10.939224 1.775910 1.771382 0.000000 4.989157 3.889293 3.951338 4.949708 2.666454 2.824923 5.012003 3.331907 4.443388 3.594289 6.356756 2.148487 3.419934 5.363914 4.654709 4.531480 5.396695 6.902519 1.091132 6.686359 6.914646 3.072725 2.488027 3.049431 6.281711 5.451762 5.018303 6.799825 6.636454 7.983107 0.000000 5.456278 4.209811 4.732193 4.845534 2.636563 4.300674 6.553420 5.044865 6.146692 4.835383 6.291480 2.159124 5.134568 7.122229 5.983979 6.249581 7.162977 7.129724 1.092000 6.647563 6.597216 2.526253 3.073692 4.597757 8.010701 6.602072 6.629577 7.012190 7.119520 8.167119 1.776565 0.000000 5.429166 4.728312 5.288782 5.782149 3.353299 4.127493 6.596837 4.576930 5.857467 5.070369 7.171170 2.143942 4.202194 6.637634 6.261496 5.224985 6.369359 7.986058 1.094054 7.314714 7.652893 2.511853 2.519144 3.420740 7.639792 7.086681 5.382087 8.031173 7.771590 9.020104 1.776010 1.773936 0.000000 8.404535 8.219492 7.305884 9.602893 8.091282 5.254304 4.538619 3.887554 3.401095 5.956146 10.551173 7.697030 3.400131 2.136087 5.666323 2.164440 1.083737 10.305910 7.250047 10.732443 11.476378 8.667398 7.058967 4.308111 2.492483 6.593011 2.480623 10.243170 9.471157 11.223923 6.343446 8.088556 7.227086 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0053,.5531,1.995;-1.9807,.352,.0717;-1.024,-.8992,-.4801;-3.3351,-.0691,-.6603;-1.5575,1.5842,-.8422;.982,.1237,.0415;2.2509,-2.32,-.5785;2.3394,-.0015,.1414;2.9807,-1.2353,-.1745;.3273,-.9306,-.3419;-4.3172,-.9636,-.0646;-.8118,2.7436,-.3645;3.1196,1.1005,.5563;4.3865,-1.3367,-.0683;.957,-2.1744,-.6582;4.4877,.9742,.6507;5.1256,-.2485,.3372;-3.8743,-2.4147,-.1132;.1347,3.1639,-1.4676;-4.5109,-.6356,.9598;-5.2119,-.7969,-.6642;-1.5457,3.5183,-.1319;-.2761,2.473,.5452;2.6146,2.0283,.7967;4.8495,-2.2851,-.3133;.348,-3.0156,-.974;5.0857,1.8199,.9707;-3.6355,-2.7119,-1.1363;-2.9951,-2.579,.5126;-4.6831,-3.0513,.2569;.8533,2.3679,-1.6693;-.4119,3.3888,-2.3858;.6808,4.0608,-1.1605;6.2035,-.3249,.4195; 0.5738042 0.2040479 0.1726324 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= 892 RedAO= T EigKep= 1.81D-06 NBF= 892 NBsUse= 889 1.00D-06 EigRej= 9.37D-07 NBFU= 889 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= 995 995 995 995 995 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.41648117681 -1541.50621172203 -0.089730545220 -1541.50273229323 0.003479428799 -1541.50850541281 -0.005773119582 -1541.50858063300 -0.000075220186 -1541.50861170941 -0.000031076415 -1541.50861325015 -0.000001540741 -1541.50861350083 -0.000000250682 -1541.50861352846 -0.000000027630 -1541.50861352964 -0.000000001179 -1541.50861352993 -0.000000000287 -1541.50861352988 0.000000000048 -1541.50861353 12 1.536720515759e+03 -7.186676856520e+03 2.329970897678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322579490 LenY= 11321566448 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. PT9312.900S 2023-11-28T12:59:10.000 -88.80808 -77.19708 -19.18172 -19.16214 -19.16163 -14.34194 -14.33608 -10.29335 -10.23997 -10.23561 -10.23255 -10.23221 -10.22558 -10.19581 -10.19268 -10.19115 -10.19089 -10.17160 -10.16898 -7.89550 -6.67306 -5.85899 -5.85270 -5.85263 -4.83614 -4.83508 -4.83365 -1.11262 -1.06775 -1.04339 -0.99228 -0.92746 -0.86619 -0.79483 -0.77316 -0.76767 -0.76615 -0.73235 -0.69408 -0.67185 -0.65541 -0.63544 -0.62444 -0.59343 -0.56764 -0.55718 -0.53958 -0.52588 -0.50062 -0.49059 -0.48522 -0.48470 -0.47414 -0.45603 -0.45032 -0.44640 -0.44444 -0.43402 -0.41860 -0.41365 -0.40108 -0.39118 -0.38712 -0.38406 -0.38147 -0.37797 -0.36282 -0.35253 -0.34424 -0.33854 -0.33447 -0.32873 -0.31640 -0.27419 -0.26766 -0.25944 -0.25000 -0.24703 -0.08554 -0.03906 -0.01582 -0.00420 0.00117 0.00827 0.01449 0.02064 0.02147 0.02598 0.02928 0.03087 0.03686 0.03715 0.04307 0.04730 0.05168 0.05574 0.05877 0.06016 0.06382 0.06567 0.06961 0.07382 0.07786 0.08193 0.08366 0.08732 0.09267 0.09495 0.09666 0.10279 0.10516 0.10958 0.11328 0.11552 0.11946 0.12241 0.12942 0.13218 0.13441 0.13878 0.14248 0.14572 0.14632 0.14900 0.15336 0.15755 0.15853 0.16690 0.17122 0.17356 0.17418 0.17734 0.18044 0.18376 0.18726 0.18742 0.19031 0.19504 0.19581 0.19896 0.20058 0.20590 0.20831 0.21306 0.21721 0.21974 0.22368 0.22451 0.23002 0.23139 0.23532 0.24148 0.24393 0.24729 0.24969 0.25017 0.25448 0.25619 0.25929 0.26207 0.26522 0.26857 0.27122 0.27580 0.27934 0.28295 0.28512 0.29060 0.29304 0.29853 0.30372 0.30872 0.31079 0.31289 0.31698 0.31863 0.32145 0.32483 0.32509 0.32843 0.33273 0.33628 0.33883 0.33952 0.34635 0.35633 0.35874 0.36082 0.36271 0.36677 0.37530 0.38011 0.38117 0.38497 0.38885 0.39579 0.40143 0.40221 0.41280 0.41573 0.42466 0.42808 0.43353 0.43497 0.43584 0.44001 0.45361 0.45508 0.46439 0.46549 0.46963 0.47624 0.47653 0.47996 0.48370 0.49231 0.49825 0.51044 0.51170 0.51588 0.52262 0.52707 0.52830 0.52990 0.53708 0.53891 0.54020 0.55086 0.55252 0.55495 0.55842 0.56251 0.56799 0.57049 0.57636 0.57994 0.58065 0.58531 0.58801 0.58954 0.59662 0.60080 0.60669 0.61354 0.61523 0.61886 0.62295 0.62613 0.63243 0.63601 0.63866 0.64586 0.64755 0.65695 0.65899 0.66342 0.66902 0.67485 0.67789 0.68171 0.68618 0.68894 0.69354 0.69865 0.70262 0.70933 0.71795 0.72247 0.72710 0.73080 0.73838 0.74188 0.74380 0.74748 0.75377 0.76328 0.76553 0.77289 0.77390 0.78657 0.78687 0.80007 0.80595 0.80686 0.81471 0.81640 0.82900 0.83278 0.84131 0.84578 0.85084 0.85762 0.86937 0.87383 0.87453 0.89249 0.89315 0.89683 0.90310 0.90746 0.91241 0.91745 0.92312 0.92724 0.93228 0.94402 0.95131 0.95778 0.96674 0.96964 0.97228 0.98072 0.98116 0.99950 1.00687 1.01067 1.01308 1.02441 1.03114 1.03584 1.03942 1.04181 1.04747 1.05803 1.06831 1.07354 1.07554 1.08071 1.08768 1.09472 1.10180 1.10331 1.10405 1.11863 1.12029 1.12432 1.13087 1.13517 1.14599 1.14764 1.15036 1.16048 1.16181 1.16635 1.16893 1.17623 1.17918 1.18487 1.18947 1.19197 1.19722 1.19897 1.20235 1.21260 1.21554 1.22940 1.23141 1.23590 1.24130 1.24369 1.25498 1.26033 1.26067 1.26999 1.27512 1.28238 1.28377 1.28768 1.28923 1.30027 1.30520 1.31228 1.31337 1.31731 1.32298 1.33023 1.33680 1.34147 1.34725 1.35199 1.35526 1.35857 1.36817 1.36981 1.37319 1.38131 1.38849 1.39450 1.39714 1.40654 1.40805 1.41306 1.41696 1.42007 1.43882 1.44224 1.44672 1.44844 1.45316 1.46683 1.47275 1.48298 1.48907 1.49438 1.49588 1.50247 1.51701 1.52581 1.53062 1.53757 1.54047 1.55032 1.55560 1.57190 1.57678 1.58175 1.58834 1.59656 1.60591 1.61509 1.62292 1.63512 1.63977 1.64528 1.65815 1.67389 1.67821 1.69142 1.69990 1.70646 1.71528 1.72553 1.72975 1.73774 1.74619 1.76863 1.77671 1.78297 1.78803 1.80012 1.81306 1.81526 1.83142 1.83617 1.85597 1.86044 1.87474 1.89190 1.89621 1.91068 1.91521 1.92465 1.92924 1.94132 1.95110 1.96490 1.97477 1.98066 1.99074 1.99963 2.00196 2.00569 2.00993 2.01536 2.02398 2.03332 2.04446 2.05852 2.07331 2.07876 2.08841 2.09829 2.11092 2.11728 2.11996 2.13223 2.13474 2.14695 2.15444 2.15930 2.18262 2.19121 2.20105 2.20959 2.21910 2.23424 2.23893 2.25817 2.26967 2.27480 2.30598 2.31734 2.31881 2.32751 2.34859 2.35282 2.36700 2.37935 2.39045 2.40343 2.42893 2.43312 2.45660 2.47235 2.47774 2.48002 2.48945 2.49688 2.50356 2.53208 2.58661 2.59018 2.59951 2.63115 2.64274 2.65994 2.68393 2.68749 2.69968 2.71657 2.71922 2.72718 2.74143 2.75576 2.76775 2.77724 2.78639 2.79303 2.80247 2.82105 2.83309 2.84533 2.85595 2.86644 2.87108 2.87713 2.88402 2.88709 2.89288 2.90483 2.90828 2.92165 2.92426 2.93424 2.94541 2.94814 2.95432 2.96889 2.97511 2.97922 2.99995 3.01104 3.02637 3.04063 3.04820 3.05318 3.07596 3.09588 3.10184 3.10877 3.11674 3.12629 3.13655 3.14830 3.15829 3.17225 3.18074 3.18759 3.19469 3.20152 3.21423 3.21834 3.23273 3.24944 3.25419 3.26027 3.26163 3.26929 3.27275 3.27739 3.28919 3.29864 3.31452 3.32061 3.32552 3.34174 3.34368 3.35216 3.36684 3.37613 3.37999 3.39016 3.40067 3.40624 3.42738 3.47967 3.48271 3.50804 3.52312 3.53050 3.53671 3.54562 3.55728 3.56238 3.57168 3.57372 3.59874 3.60746 3.61449 3.62745 3.63450 3.64414 3.66189 3.66472 3.67400 3.67967 3.69517 3.69980 3.71954 3.74826 3.75424 3.76926 3.77240 3.78641 3.79180 3.80384 3.80819 3.81095 3.82624 3.83427 3.85356 3.85719 3.86424 3.88670 3.90109 3.94566 3.94897 3.95801 3.96251 4.01378 4.02778 4.04103 4.07090 4.07762 4.09171 4.09928 4.11460 4.13409 4.14457 4.15100 4.17260 4.19663 4.20309 4.21914 4.22849 4.23684 4.24591 4.27140 4.27834 4.28335 4.28598 4.29309 4.29389 4.31179 4.31492 4.32202 4.32426 4.33101 4.34638 4.35509 4.35982 4.36890 4.38015 4.38507 4.38893 4.39447 4.41065 4.41396 4.41766 4.42571 4.44786 4.47178 4.48360 4.48972 4.50766 4.51315 4.52021 4.52375 4.54875 4.55405 4.56689 4.58476 4.59246 4.60304 4.61568 4.63138 4.64295 4.65685 4.66874 4.68762 4.69628 4.70471 4.73280 4.75043 4.75455 4.76740 4.77266 4.80338 4.81726 4.83125 4.85809 4.86596 4.87168 4.88847 4.91083 4.92542 4.98811 5.01367 5.03578 5.09523 5.11920 5.13074 5.14355 5.15271 5.18170 5.20837 5.21385 5.21435 5.26375 5.28393 5.30064 5.33823 5.34342 5.35385 5.36495 5.39055 5.41057 5.44469 5.46627 5.47793 5.49740 5.51765 5.53083 5.54816 5.57236 5.59181 5.62305 5.64140 5.69377 5.69454 5.73980 5.74701 5.75714 5.76658 5.79249 5.81309 5.82170 5.84349 5.88247 5.88473 5.89381 5.90802 5.93375 5.96277 5.98123 6.01492 6.15333 6.18438 6.22837 6.30519 6.35407 6.36310 6.41723 6.56522 6.59161 6.84474 6.99036 7.06110 7.10019 7.11365 7.11599 7.13578 7.19319 7.20335 7.20998 7.21908 7.22713 7.24071 7.25530 7.27713 7.37158 7.38123 7.38477 7.41084 7.42403 7.42874 7.43588 7.44177 7.44990 7.46973 7.48968 7.52975 7.54251 7.54707 7.59386 7.59824 7.62165 7.64080 7.69620 7.73896 7.80673 7.84144 7.88133 7.88474 7.88965 7.92120 7.95001 7.95878 7.96368 7.99283 8.07556 8.09887 8.15141 8.18801 8.21435 8.21749 8.22445 8.24055 8.24437 8.26383 8.29583 8.34888 8.36855 8.41471 8.42222 8.46205 8.48800 8.71535 9.34916 10.36140 10.45885 10.46990 10.63835 10.64479 10.74636 11.07035 11.21226 11.25190 11.69810 14.25586 14.27518 14.31350 14.38506 14.39778 14.40150 14.41734 14.43612 14.46710 14.52158 14.54169 14.56493 14.72505 14.79851 14.83889 14.89857 14.95772 15.06442 17.51419 17.57523 17.79329 24.05785 24.22933 24.24388 24.47585 24.50213 24.81847 24.86918 25.05224 25.31009 25.36106 25.43815 25.76712 36.22631 36.43068 50.17949 50.19161 50.25094 164.39368 189.40054 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 S P O O O N N 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 -0.759224 1.480038 -0.594695 -0.548023 -0.532458 -0.842501 -0.957945 0.309633 0.128112 1.091235 0.070520 0.156618 0.176499 0.123861 -0.011521 -0.311085 -0.318563 -0.456439 -0.595738 0.187352 0.154729 0.152842 0.192946 0.152032 0.149979 0.159722 0.134696 0.156516 0.171415 0.152363 0.187285 0.151322 0.151258 0.137222 -0.00000 0.8213 0.5998 -1.0975 1.4962 -109.0169 -118.7303 -134.2494 10.7028 4.3997 -0.2695 11.6487 1.9352 -13.5839 10.7028 4.3997 -0.2695 -13.3840 34.5884 -18.3477 -25.4361 -15.2281 6.9152 -8.7633 0.0907 -4.4473 4.5129 -5333.1510 -1937.2836 -718.6429 128.2333 93.4822 56.6696 -10.0200 22.3261 -7.3781 -1313.5838 -1214.1928 -456.4423 16.6043 30.9426 16.4309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-11-28T00:00:00.000 0 Single Point Quinalphos CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.5086135 RMSD=4.792e-09 Dipole=-0.1267274,-0.5643133,0.1096422 Quadrupole=2.9523694,-7.0144219,4.0620525,3.010793,-7.7697812,-7.546483 PG=C01 [X(C12H15N2O3P1S1)] 0 1.7007395685 2.2936541851 0.868008607 0 1.9745842257 0.6424020941 -0.100632994 0 0.7553149952 0.2608400238 -1.1744983424 0 3.1986687843 0.5606085894 -1.1216199268 0 2.2089538709 -0.710993563 0.70316014 0 -0.8055651177 -0.2498537903 0.4520365796 0 -2.7275444934 -0.3978031599 -1.6095865063 0 -2.1085505599 -0.550773163 0.7344964337 0 -3.079015147 -0.6282536271 -0.3073130521 0 -0.5155995811 -0.0350492696 -0.7957336528 0 3.6573323204 1.6971123137 -1.9074820023 0 1.8558678494 -0.9055282346 2.1052744177 0 -2.5018190213 -0.7931900119 2.0693999115 0 -4.4188034987 -0.9467941429 0.0110197412 0 -1.4790130466 -0.1058585911 -1.8495693008 0 -3.8139896414 -1.1020422842 2.3514097752 0 -4.7776844759 -1.1798783026 1.3193834076 0 2.7381010549 1.9919750878 -3.078905647 0 1.3557078922 -2.3253579155 2.2573803048 0 3.7560602205 2.5611120859 -1.2454568298 0 4.6489442326 1.3931049232 -2.2421943213 0 2.7608779627 -0.7213414586 2.688284831 0 1.0948001017 -0.1776596684 2.3856862063 0 -1.7518917687 -0.725196291 2.8482506349 0 -5.137001374 -0.9986717847 -0.7985046179 0 -1.1667342739 0.0842420065 -2.8716181193 0 -4.1153709212 -1.2863608737 3.3762865457 0 2.60901651 1.1045896532 -3.7018995059 0 1.7564579004 2.3233378199 -2.7351880787 0 3.1750549014 2.7878274188 -3.6889315857 0 0.4510687648 -2.4702922128 1.6647658279 0 2.1118594004 -3.0423090256 1.93076181 0 1.1225877094 -2.5216767937 3.3081263656 0 -5.8046629442 -1.4237909386 1.5649619129