Gaussian 16 GINC-DEPAZ04 APULGAR Optimization iprobenfos CONF451 water EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 538 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H21O3PS)] C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 267.17606099999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2596,1.5139,1.7417;1.0815,-.2229,.9737;1.6077,.0868,-.5003;-.1647,-1.1636,.6914;2.0888,-.7248,1.9423;2.869,.7788,-.72;-.1495,-2.3198,-.1978;-.6399,2.2417,.3136;3.9619,-.2448,-.9353;2.6783,1.6882,-1.9123;1.0463,-3.2183,.0453;-1.4575,-3.0384,.0416;-1.7459,1.3944,-.2306;-2.8883,1.1419,.5258;-1.6498,.8568,-1.51;-3.917,.3701,.0093;-2.6796,.0812,-2.0288;-3.8152,-.1642,-1.2705;3.0999,1.3864,.1606;-.1239,-1.9397,-1.2221;.0815,2.5026,-.4577;-1.027,3.176,.723;3.7491,-.8673,-1.8055;4.9097,.2646,-1.1105;4.0886,-.8893,-.0659;1.8993,2.4299,-1.7358;2.4234,1.1198,-2.8081;3.6058,2.2256,-2.1094;1.9936,-2.7435,-.212;1.0901,-3.5539,1.0821;.9534,-4.1013,-.5874;-2.3114,-2.376,-.1036;-1.5028,-3.4512,1.0508;-1.5528,-3.8629,-.6645;-2.9735,1.5534,1.5247;-.7664,1.0482,-2.1077;-4.8018,.1858,.6049;-2.592,-.3309,-3.0257;-4.6185,-.7681,-1.6723; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595573/Gau-30584.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595573/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF451/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization iprobenfos CONF451 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0693 1.838 1.5954 1.5867 1.4848 1.4554 1.4587 1.5128 1.5116 1.0944 1.5154 1.5115 1.0929 1.4958 1.0878 1.0911 1.091 1.0902 1.0897 1.09 1.0911 1.0899 1.0904 1.0907 1.0902 1.0904 1.0913 1.0897 1.3931 1.391 1.3859 1.0837 1.3896 1.0837 1.3906 1.0824 1.3873 1.0823 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 103.785 108.1204 104.5768 108.1186 102.1062 116.3981 116.6447 121.1664 124.7654 109.0154 107.2031 108.9878 112.7011 109.7391 109.1059 112.3606 105.7417 107.2121 112.0652 109.7582 109.5116 114.8528 108.7484 102.7725 111.6078 111.0528 107.2134 111.0232 109.5605 111.7579 107.9407 108.7586 107.6675 111.8269 111.3293 109.3876 108.6838 107.5762 107.8883 112.9272 111.4999 108.6545 108.8703 106.8492 107.8115 111.5803 111.2307 109.4343 108.6941 107.7558 108.0185 120.7595 120.1616 119.0764 120.4806 119.7455 119.7739 120.52 119.6925 119.787 120.1697 119.77 120.0602 120.0841 119.7624 120.1534 119.6687 120.1101 120.2212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 39.9646 -68.282 166.7836 61.7653 -64.0937 -177.5086 78.6665 -171.3941 -43.1862 161.0993 48.4899 -79.5612 94.9493 -142.7734 -24.8108 47.4519 169.9985 -73.2192 60.3226 179.4507 -61.3009 -58.5766 60.5516 179.7999 179.6166 -61.2553 57.9931 60.9765 -60.8164 -179.9589 -179.0735 59.1337 -60.0089 -56.9092 -178.702 62.1555 -66.4361 56.5234 175.2071 174.6633 -62.3772 56.3065 52.7565 175.716 -65.6003 55.3946 -66.1682 174.559 178.1296 56.5668 -62.706 -59.8227 178.6145 59.3417 66.7879 -113.8008 -168.8478 10.5634 -49.2751 130.1362 179.1725 -0.7268 -0.2451 179.8557 -179.2617 0.4755 0.1594 179.8966 0.2296 -179.6593 -179.8712 0.2399 -0.058 179.9923 -179.795 0.2553 -0.1248 179.9009 179.7638 -0.2105 0.0393 -179.9864 179.9889 -0.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 556 A 538 A 844 556 1791.7079194944 39 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= 538 RedAO= T EigKep= 1.58D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 28 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00335 0.00425 0.00497 0.00550 0.00599 0.00614 0.01085 0.01457 0.01673 0.01821 0.02205 0.02221 0.02237 0.02238 0.02250 0.02254 0.02359 0.02437 0.03943 0.04180 0.04248 0.05177 0.05495 0.05609 0.05695 0.05736 0.05748 0.05885 0.05904 0.05928 0.05936 0.06231 0.06694 0.08121 0.08241 0.11755 0.13304 0.14033 0.14400 0.14943 0.15565 0.15721 0.15883 0.15947 0.15980 0.15984 0.15999 0.16000 0.16001 0.16002 0.16008 0.16009 0.16023 0.16026 0.16042 0.16090 0.16373 0.16942 0.17557 0.18735 0.19205 0.19743 0.21495 0.21763 0.21997 0.22086 0.22695 0.23631 0.24109 0.25097 0.25741 0.28687 0.31004 0.31127 0.31433 0.32245 0.33169 0.34212 0.34361 0.34536 0.34670 0.34699 0.34724 0.34759 0.34772 0.34786 0.34807 0.34828 0.34835 0.34863 0.34955 0.35283 0.35455 0.35577 0.35654 0.35713 0.35719 0.36040 0.36892 0.37658 0.42966 0.43125 0.47143 0.47451 0.47589 0.49832 0.52807 0.54462 0.79524 1.08628 -3.55874422e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.96650 3.53660 3.02195 3.01514 2.83031 2.80296 2.81206 2.86606 2.86249 2.06475 2.86894 2.86108 2.06224 2.83764 2.05542 2.06280 2.06612 2.06584 2.06268 2.06256 2.06605 2.06539 2.06320 2.06544 2.06592 2.06116 2.06622 2.06538 2.64557 2.64237 2.63157 2.05048 2.63607 2.04864 2.64010 2.04903 2.63426 2.04893 2.04878 1.79241 1.89888 1.83034 1.90309 1.78504 2.01420 2.01982 2.13897 2.18480 1.88151 1.85492 1.88198 1.98804 1.92711 1.92545 1.93562 1.82903 1.84954 1.98008 1.93404 1.92851 2.02290 1.87044 1.77485 1.94677 1.94274 1.89529 1.92426 1.91107 1.93590 1.89537 1.90164 1.89490 1.93783 1.92626 1.90954 1.90217 1.89323 1.89399 1.95229 1.92916 1.89852 1.90383 1.88362 1.89504 1.93302 1.92840 1.90713 1.90532 1.89429 1.89496 2.11084 2.09370 2.07850 2.10260 2.08598 2.09460 2.10314 2.08476 2.09528 2.09659 2.09157 2.09503 2.09607 2.09019 2.09691 2.08945 2.09616 2.09756 0.64222 -1.25722 2.85262 1.07065 -1.11552 -3.10297 1.51612 -2.83709 -0.62886 2.64579 0.66459 -1.53999 1.71328 -2.43202 -0.36746 1.02275 -3.11745 -1.07733 1.03980 3.12409 -1.06816 -1.01394 1.07035 -3.12190 3.09158 -1.10731 0.98362 1.08052 -1.03072 -3.11358 -3.13367 1.03827 -1.04458 -0.95511 -3.06636 1.13397 -1.12386 1.00126 3.08033 3.10642 -1.05164 1.02742 0.92523 3.05036 -1.15376 0.96898 -1.14448 3.05485 3.08291 0.96946 -1.11440 -1.01612 -3.12957 1.06976 1.23525 -1.92463 -2.90135 0.22196 -0.78144 2.34187 3.11699 -0.02250 -0.00648 3.13722 -3.11607 0.03036 0.00758 -3.12918 0.00085 -3.13901 3.14033 0.00046 -0.00305 -3.13840 3.13368 -0.00167 0.00375 3.13878 -3.13957 -0.00454 -0.00266 -3.13768 3.13267 -0.00235 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 3.96650 3.53660 3.02196 3.01513 2.83031 2.80297 2.81205 2.86606 2.86249 2.06475 2.86894 2.86108 2.06224 2.83764 2.05542 2.06280 2.06612 2.06584 2.06268 2.06256 2.06605 2.06539 2.06320 2.06544 2.06592 2.06115 2.06622 2.06538 2.64557 2.64237 2.63156 2.05048 2.63607 2.04864 2.64010 2.04903 2.63426 2.04893 2.04878 1.79241 1.89890 1.83034 1.90308 1.78504 2.01419 2.01982 2.13897 2.18482 1.88150 1.85492 1.88198 1.98804 1.92711 1.92545 1.93562 1.82903 1.84954 1.98008 1.93404 1.92851 2.02291 1.87044 1.77485 1.94676 1.94274 1.89529 1.92427 1.91107 1.93589 1.89537 1.90164 1.89490 1.93783 1.92625 1.90954 1.90217 1.89323 1.89398 1.95229 1.92916 1.89853 1.90383 1.88362 1.89504 1.93302 1.92840 1.90713 1.90532 1.89429 1.89496 2.11085 2.09369 2.07850 2.10260 2.08598 2.09460 2.10314 2.08476 2.09528 2.09659 2.09157 2.09503 2.09607 2.09019 2.09691 2.08944 2.09616 2.09756 0.64223 -1.25720 2.85263 1.07064 -1.11553 -3.10298 1.51609 -2.83712 -0.62888 2.64577 0.66456 -1.54002 1.71335 -2.43195 -0.36738 1.02277 -3.11743 -1.07732 1.03980 3.12409 -1.06817 -1.01393 1.07035 -3.12190 3.09158 -1.10731 0.98362 1.08054 -1.03070 -3.11355 -3.13365 1.03829 -1.04456 -0.95510 -3.06634 1.13399 -1.12386 1.00126 3.08033 3.10642 -1.05165 1.02742 0.92524 3.05036 -1.15376 0.96898 -1.14448 3.05485 3.08291 0.96945 -1.11440 -1.01613 -3.12958 1.06975 1.23526 -1.92462 -2.90134 0.22197 -0.78144 2.34187 3.11698 -0.02250 -0.00648 3.13722 -3.11607 0.03035 0.00758 -3.12918 0.00086 -3.13901 3.14033 0.00046 -0.00305 -3.13840 3.13368 -0.00167 0.00375 3.13878 -3.13957 -0.00454 -0.00266 -3.13769 3.13267 -0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000134 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.845074e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.099 1.8715 1.5991 1.5955 1.4977 1.4833 1.4881 1.5167 1.5148 1.0926 1.5182 1.514 1.0913 1.5016 1.0877 1.0916 1.0933 1.0932 1.0915 1.0915 1.0933 1.093 1.0918 1.093 1.0932 1.0907 1.0934 1.093 1.4 1.3983 1.3926 1.0851 1.3949 1.0841 1.3971 1.0843 1.394 1.0842 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 102.6975 108.7981 104.8707 109.0391 102.2754 115.4049 115.727 122.5538 125.18 107.8025 106.2793 107.8294 113.9064 110.4153 110.32 110.9031 104.7958 105.9708 113.4502 110.8125 110.4957 115.9035 107.1683 101.6915 111.5416 111.3111 108.5923 110.2519 109.4965 110.9187 108.5966 108.956 108.5697 111.0294 110.3663 109.4087 108.9864 108.4739 108.5174 111.8578 110.5326 108.7774 109.0816 107.9234 108.5778 110.7539 110.489 109.2706 109.1669 108.5349 108.573 120.9424 119.96 119.0895 120.4702 119.5178 120.0119 120.5009 119.448 120.0505 120.1255 119.8381 120.0364 120.096 119.7588 120.1441 119.7164 120.1013 120.1812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 36.7965 -72.0332 163.443 61.3437 -63.9145 -177.787 86.8674 -162.5532 -36.0308 151.5926 38.0784 -88.2352 98.1638 -139.3445 -21.0538 58.5992 -178.6166 -61.7267 59.5763 178.9972 -61.2013 -58.0943 61.3266 -178.872 177.1348 -63.4443 56.3571 61.9094 -59.0561 -178.395 -179.5458 59.4887 -59.8502 -54.724 -175.6895 64.9715 -64.3924 57.3682 176.4899 177.9847 -60.2546 58.8671 53.0119 174.7726 -66.1057 55.5183 -65.5737 175.0302 176.6377 55.5457 -63.8505 -58.2193 -179.3112 61.2926 70.7744 -110.2731 -166.235 12.7175 -44.7734 134.1791 178.5902 -1.2889 -0.3713 179.7495 -178.5377 1.7392 0.4343 -179.2888 0.0489 -179.8523 179.9275 0.0263 -0.1748 -179.8173 179.5466 -0.0958 0.2151 179.8388 -179.8839 -0.2602 -0.1525 -179.7759 179.4886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0472043772 PCM SMD-Coulomb. 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8.224305 3.780013 2.579998 3.072026 1.779966 0.000000 6.142902 4.816727 4.985892 3.343026 5.621051 6.310636 2.139864 6.118606 6.375669 6.973845 2.807592 1.092951 5.092356 5.163362 4.530399 4.711304 4.007763 4.111923 6.989148 2.487859 6.442270 7.048099 5.885174 7.443825 6.168401 7.206534 6.527372 7.967321 3.789471 3.195125 2.588873 1.772596 1.775196 0.000000 3.355594 4.595549 5.263426 4.154212 5.779923 6.461194 5.144344 2.728522 7.679595 6.652120 6.523556 5.021194 2.152714 1.085066 3.395168 2.151319 3.872089 3.400698 6.517976 5.214779 3.768316 2.628412 7.832767 8.571855 7.774479 5.975659 6.786731 7.647703 6.887248 6.707123 7.270674 4.164744 5.282700 5.914710 0.000000 3.990799 3.708833 2.840336 3.616269 5.150354 3.756502 3.745434 2.705021 4.757512 3.379740 4.932013 4.457706 2.149642 3.394040 1.084093 3.870106 2.153067 3.398741 4.456326 2.912525 2.365824 3.591391 4.506461 5.568738 5.319732 3.078079 2.960498 4.412766 4.889793 5.756950 5.390127 4.048833 5.377945 4.899841 4.289513 0.000000 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2.483574 2.483526 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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0.4663175 0.2855045 0.2522881 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= 551 550 551 551 551 MxSgAt= 39 MxSgA2= 39. 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= 538 RedAO= T EigKep= 1.56D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 -8.01033058e-01 -6.36077790e-01 2.63970371e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001484040 0.006129424 0.011270051 -0.006285107 0.005288119 -0.002829267 -0.005441764 -0.004770578 -0.002138820 -0.001952664 0.001900148 0.004214001 0.009616492 -0.005838113 0.006525020 0.010092027 0.005893834 -0.002569618 -0.001413476 -0.009227800 -0.007715374 -0.001571507 0.005041870 -0.005427196 0.003761116 -0.002937295 0.000478251 -0.001281459 0.003361053 -0.002592843 0.004185497 -0.002951825 -0.000270588 -0.004678997 -0.000633884 0.000091453 0.000629047 0.002088616 -0.000393295 -0.001456003 0.001694489 0.004281214 0.003875324 0.000701908 -0.003800184 -0.003891025 -0.000970301 0.002861295 0.000730801 -0.001640989 -0.004166430 -0.003651391 -0.002868980 -0.001843074 -0.001648672 -0.000979870 0.001000447 0.000258251 0.002442829 0.000538360 0.000943335 -0.001230070 -0.000126126 -0.000427285 0.000241776 0.001553633 -0.001677853 -0.000719470 -0.001280350 0.001533741 0.001619414 -0.000441553 -0.001225046 -0.000708564 0.001443469 -0.001473996 -0.000109430 0.001101895 -0.000855580 -0.002081374 -0.000466359 0.002221771 0.000605862 -0.000057348 0.000486333 0.002214608 0.000234703 -0.000796920 0.000551204 0.001825438 -0.000916675 -0.001446584 -0.001507005 0.000071340 0.002135641 -0.000054919 0.000967832 0.000227116 0.001844466 0.000420913 -0.001549508 -0.001631788 0.000265302 0.000488585 0.000843322 0.001061224 -0.000078441 0.000221263 -0.001183866 -0.000380904 0.000775611 0.000188161 -0.000632413 -0.001301814 -0.000963259 -0.000870103 -0.000489939 0.011270051 0.003123625 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.65840956105 -1473.65841132107 -0.000001760019 -1473.65841132162 -0.000000000546 -1473.65841133881 -0.000000017196 -1473.65841133928 -0.000000000472 -1473.65841133945 -0.000000000162 -1473.65841133934 0.000000000103 -1473.65841133947 -0.000000000127 -1473.65841134 8 1.469346124614e+03 -7.036959523957e+03 2.310769817645e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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) PT175193S 2022-12-14T20:31:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.022694 -0.046610 -0.146803 -0.006440 -0.222816 0.041756 0.176060 -0.837333 -0.532822 -0.495718 -0.589605 -0.630399 1.434613 -0.908185 -0.303272 -0.206988 -0.325147 -0.217276 0.217668 0.189665 0.249692 0.242534 0.168188 0.169318 0.168480 0.164850 0.170181 0.171104 0.186979 0.183636 0.171325 0.177592 0.168781 0.174120 0.161156 0.172071 0.162088 0.163247 0.161614 -0.00000 -88.86142 -77.19408 -19.15786 -19.15556 -19.10198 -10.23940 -10.23774 -10.21182 -10.18926 -10.17606 -10.17556 -10.17542 -10.17499 -10.17462 -10.15805 -10.15796 -10.15729 -10.15565 -7.94814 -6.67520 -5.91179 -5.90819 -5.90218 -4.83783 -4.83682 -4.83569 -1.08794 -1.03718 -0.98442 -0.86645 -0.81033 -0.79431 -0.78641 -0.75018 -0.74511 -0.69461 -0.69225 -0.67267 -0.63113 -0.61049 -0.60683 -0.58640 -0.55675 -0.52773 -0.51621 -0.48724 -0.47919 -0.46635 -0.46136 -0.45980 -0.45290 -0.44085 -0.42586 -0.42353 -0.41507 -0.41321 -0.40532 -0.39880 -0.39176 -0.39103 -0.38935 -0.37945 -0.37336 -0.36819 -0.36373 -0.35605 -0.34843 -0.34537 -0.34109 -0.33855 -0.32923 -0.31290 -0.30959 -0.30612 -0.26642 -0.25960 -0.24988 -0.03200 -0.01802 -0.00643 0.00717 0.01016 0.01758 0.02082 0.02779 0.03460 0.03503 0.03911 0.04347 0.04480 0.05096 0.05544 0.05792 0.06108 0.06515 0.06773 0.06886 0.07143 0.07532 0.08173 0.08460 0.08656 0.09467 0.09589 0.09925 0.10281 0.10539 0.10937 0.11183 0.11451 0.12019 0.12248 0.12431 0.12962 0.13247 0.13567 0.13824 0.14171 0.14725 0.14925 0.15028 0.15394 0.15642 0.16296 0.16510 0.16675 0.17123 0.17199 0.17506 0.17955 0.18274 0.18605 0.18934 0.19248 0.20065 0.20144 0.20250 0.20401 0.20747 0.21154 0.21470 0.21880 0.22309 0.22472 0.22847 0.23150 0.23295 0.23787 0.24188 0.24396 0.24632 0.24728 0.25034 0.25438 0.25818 0.26196 0.26277 0.26515 0.26924 0.27255 0.27605 0.28064 0.28794 0.29128 0.29445 0.29602 0.29865 0.30219 0.30721 0.31078 0.31258 0.32414 0.32744 0.32872 0.33438 0.33712 0.33870 0.34258 0.34771 0.35026 0.35333 0.36305 0.37070 0.37564 0.37869 0.38571 0.39106 0.39858 0.40023 0.41254 0.41563 0.42762 0.43715 0.44883 0.45130 0.46786 0.47071 0.48575 0.49283 0.50233 0.51290 0.52090 0.52625 0.52995 0.54059 0.54865 0.55364 0.56145 0.56533 0.56745 0.57169 0.58196 0.58301 0.58865 0.59199 0.60362 0.60396 0.61652 0.62307 0.62869 0.63476 0.64032 0.64720 0.65778 0.66214 0.66758 0.67477 0.68015 0.68890 0.69350 0.69983 0.70174 0.70905 0.71149 0.71902 0.71970 0.72378 0.72796 0.73339 0.73803 0.73889 0.75029 0.75529 0.75644 0.76205 0.76552 0.76965 0.77954 0.78623 0.79459 0.79779 0.81914 0.82636 0.83190 0.83293 0.84356 0.85444 0.85890 0.86940 0.88692 0.89427 0.90204 0.90867 0.91848 0.92672 0.92933 0.93614 0.95028 0.96105 0.96560 0.98920 0.99168 1.00208 1.00953 1.02351 1.02559 1.04014 1.04419 1.05447 1.05992 1.06984 1.08779 1.09989 1.11478 1.12563 1.12652 1.13743 1.14961 1.15250 1.17009 1.18106 1.19293 1.20418 1.22170 1.23922 1.24739 1.26583 1.27807 1.28124 1.31255 1.33635 1.33999 1.37164 1.38523 1.43159 1.43814 1.45759 1.46524 1.47689 1.47777 1.47984 1.48584 1.49297 1.50846 1.51487 1.52033 1.52874 1.53603 1.54196 1.55216 1.56054 1.56223 1.56986 1.57952 1.58847 1.59329 1.60170 1.60819 1.61725 1.62267 1.62952 1.63369 1.64433 1.65187 1.65434 1.66322 1.66794 1.67710 1.68145 1.68805 1.69339 1.70533 1.72676 1.73355 1.73645 1.75875 1.76189 1.76832 1.77697 1.78293 1.78897 1.80117 1.80959 1.81116 1.82422 1.82859 1.84786 1.85347 1.86085 1.87014 1.88018 1.89216 1.90696 1.91606 1.93374 1.93638 1.94845 1.94959 1.96114 1.96628 1.97474 1.97831 2.00465 2.00819 2.01747 2.02581 2.04557 2.06203 2.07422 2.07968 2.09015 2.09823 2.10651 2.10776 2.13344 2.15413 2.17909 2.19083 2.20588 2.22438 2.24589 2.27166 2.29134 2.30994 2.33102 2.33279 2.36100 2.36999 2.38102 2.39149 2.39825 2.40653 2.42646 2.43964 2.47408 2.48911 2.50021 2.51462 2.52651 2.52820 2.53446 2.53553 2.54756 2.55946 2.57044 2.58938 2.59040 2.60086 2.61123 2.61539 2.62840 2.63966 2.64211 2.65981 2.68004 2.68924 2.69823 2.70950 2.71542 2.72660 2.72801 2.73371 2.74624 2.75462 2.77103 2.78226 2.79683 2.81321 2.82440 2.82960 2.83594 2.84455 2.85185 2.86852 2.87866 2.88785 2.89241 2.89411 2.90935 2.91652 2.91965 2.92965 2.94156 2.95426 2.95698 2.97272 2.98483 2.99582 3.01770 3.02276 3.04874 3.06981 3.08735 3.10736 3.11873 3.14319 3.16243 3.18485 3.18902 3.21844 3.25413 3.30084 3.37473 3.40566 3.41682 3.43311 3.47013 3.53341 3.55585 3.58329 3.63871 3.70956 3.78693 3.79707 3.79873 3.80617 3.81823 3.85004 3.85906 3.86397 3.86437 3.95086 3.96485 3.99936 4.04103 4.14270 4.15290 4.16576 4.18765 4.29483 4.30675 4.31204 4.84781 5.07742 5.09515 5.13811 5.16715 5.18989 5.22871 5.28820 5.47585 5.52184 7.31665 7.96863 14.00131 14.04377 14.12977 17.36013 17.48113 17.50030 23.64612 23.81239 23.82014 23.87731 23.97131 23.97800 23.98068 23.98540 23.99252 23.99853 24.07778 24.09987 24.19507 49.92584 49.94470 49.96434 163.43448 189.16355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005413 -0.012713 -0.151991 -0.015716 -0.254513 0.018022 0.132101 -0.830512 -0.474679 -0.548383 -0.518755 -0.645057 1.432402 -0.968486 -0.250303 -0.190157 -0.302153 -0.239424 0.217861 0.199659 0.249460 0.240777 0.169206 0.170791 0.170966 0.169024 0.172101 0.172611 0.180688 0.180197 0.173347 0.181999 0.167823 0.177085 0.163462 0.177034 0.164141 0.163866 0.163630 -0.00000 -9.45974598e-01 -3.32498909e-01 2.93169778e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4044 -0.8451 7.4516 7.8754 -120.8950 -111.0498 -132.2266 -6.7178 16.9921 4.3711 0.4955 10.3407 -10.8361 -6.7178 16.9921 4.3711 0.3163 13.6778 33.5053 5.8606 0.0405 33.4603 -16.3328 2.8764 4.4228 -15.6246 -3621.6213 -1868.5610 -1324.8446 -149.9335 180.1398 3.4154 17.2004 60.4188 11.4870 -972.1379 -880.1286 -545.5356 41.4504 29.9152 -30.0401 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1473.6584113 4.78E-9 1.429E-6 2.2200075,7.1538064,-9.3738138,5.3292495,-11.6974244,4.4677802 C01 [X(C13H21O3P1S1)] -0.7431894 0.4585505 -2.9728229 0.000002488 -0.000000153 0.000001078 -0.000003412 -0.000002059 0.000003659 0.000000687 -0.000003699 -0.000002961 0.000002703 0.000000757 -0.000001497 -0.000001516 0.000002158 -0.000000609 0.000002846 0.000001351 -0.000000857 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2141,1.5829,1.8602;1.1225,-.1448,1.0886;1.5877,.1446,-.4138;-.0748,-1.1786,.8797;2.2066,-.5858,2.0233;2.903,.7479,-.7398;-.104,-2.2621,-.1398;-.7003,2.2645,.3763;3.8493,-.377,-1.1131;2.6511,1.7355,-1.8604;1.0699,-3.2077,.0409;-1.4499,-2.9304,.0446;-1.7603,1.3749,-.2065;-2.9595,1.1411,.477;-1.5653,.7844,-1.4589;-3.948,.3378,-.0859;-2.5552,-.0195,-2.0245;-3.7491,-.2435,-1.3406;3.2623,1.2685,.1511;-.0546,-1.7635,-1.1093;.0478,2.5336,-.366;-1.1313,3.1809,.7839;3.4614,-.9279,-1.9741;4.8251,.0395,-1.3766;3.9804,-1.0689,-.2791;1.972,2.5273,-1.5393;2.2196,1.2264,-2.7264;3.5973,2.1919,-2.1619;2.025,-2.7078,-.1323;1.0671,-3.6343,1.0472;.9804,-4.0221,-.6829;-2.2575,-2.2017,-.0359;-1.5038,-3.4195,1.021;-1.5863,-3.6873,-.732;-3.1165,1.5926,1.4511;-.6342,.9521,-1.9881;-4.8739,.1655,.4515;-2.3901,-.4738,-2.995;-4.5179,-.8709,-1.7773; Gaussian 16 GINC-DEPAZ04 APULGAR Optimization iprobenfos CONF451 water EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2141,1.5829,1.8602;1.1225,-.1448,1.0886;1.5877,.1446,-.4138;-.0748,-1.1786,.8797;2.2066,-.5858,2.0233;2.903,.7479,-.7398;-.104,-2.2621,-.1398;-.7003,2.2645,.3763;3.8493,-.377,-1.1131;2.6511,1.7355,-1.8604;1.0699,-3.2077,.0409;-1.4499,-2.9304,.0446;-1.7603,1.3749,-.2065;-2.9595,1.1411,.477;-1.5653,.7844,-1.4589;-3.948,.3378,-.0859;-2.5552,-.0195,-2.0245;-3.7491,-.2435,-1.3406;3.2623,1.2685,.1511;-.0546,-1.7635,-1.1093;.0478,2.5336,-.366;-1.1313,3.1808,.7839;3.4614,-.9279,-1.9741;4.8251,.0395,-1.3766;3.9804,-1.0689,-.2791;1.972,2.5273,-1.5393;2.2196,1.2264,-2.7264;3.5973,2.1919,-2.1619;2.025,-2.7078,-.1323;1.0671,-3.6343,1.0472;.9804,-4.0221,-.6829;-2.2575,-2.2017,-.0359;-1.5038,-3.4195,1.021;-1.5863,-3.6873,-.732;-3.1165,1.5926,1.4511;-.6342,.9521,-1.9881;-4.8739,.1655,.4515;-2.3901,-.4738,-2.995;-4.5179,-.8709,-1.7773; Optimization iprobenfos CONF451 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF451/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.099 1.8715 1.5991 1.5955 1.4977 1.4833 1.4881 1.5167 1.5148 1.0926 1.5182 1.514 1.0913 1.5016 1.0877 1.0916 1.0933 1.0932 1.0915 1.0915 1.0933 1.093 1.0918 1.093 1.0932 1.0907 1.0934 1.093 1.4 1.3983 1.3926 1.0851 1.3949 1.0841 1.3971 1.0843 1.394 1.0842 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 102.6975 108.7981 104.8707 109.0391 102.2754 115.4049 115.727 122.5538 125.18 107.8025 106.2793 107.8294 113.9064 110.4153 110.32 110.9031 104.7958 105.9708 113.4502 110.8125 110.4957 115.9035 107.1683 101.6915 111.5416 111.3111 108.5923 110.2519 109.4965 110.9187 108.5966 108.956 108.5697 111.0294 110.3663 109.4087 108.9864 108.4739 108.5174 111.8578 110.5326 108.7774 109.0816 107.9234 108.5778 110.7539 110.489 109.2706 109.1669 108.5349 108.573 120.9424 119.96 119.0895 120.4702 119.5178 120.0119 120.5009 119.448 120.0505 120.1255 119.8381 120.0364 120.096 119.7588 120.1441 119.7164 120.1013 120.1812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 36.7965 -72.0332 163.443 61.3437 -63.9145 -177.787 86.8674 -162.5532 -36.0308 151.5926 38.0784 -88.2352 98.1638 -139.3445 -21.0538 58.5992 -178.6166 -61.7267 59.5763 178.9972 -61.2013 -58.0943 61.3266 -178.872 177.1348 -63.4443 56.3571 61.9094 -59.0561 -178.395 -179.5458 59.4887 -59.8502 -54.724 -175.6895 64.9715 -64.3924 57.3682 176.4899 177.9847 -60.2546 58.8671 53.0119 174.7726 -66.1057 55.5183 -65.5737 175.0302 176.6377 55.5457 -63.8505 -58.2193 -179.3112 61.2926 70.7744 -110.2731 -166.235 12.7175 -44.7734 134.1791 178.5902 -1.2889 -0.3713 179.7495 -178.5377 1.7392 0.4343 -179.2888 0.0489 -179.8523 179.9275 0.0263 -0.1748 -179.8173 179.5466 -0.0958 0.2151 179.8388 -179.8839 -0.2602 -0.1525 -179.7759 179.4886 -0.1348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00250 0.00258 0.00302 0.00331 0.00345 0.00407 0.00463 0.00621 0.01211 0.01589 0.01709 0.01755 0.01827 0.02064 0.02330 0.02473 0.02630 0.02889 0.02900 0.03570 0.03648 0.04000 0.04293 0.04316 0.04338 0.04385 0.04411 0.04455 0.04544 0.04548 0.05023 0.05751 0.05869 0.06295 0.06908 0.06967 0.08842 0.10708 0.11083 0.11358 0.11547 0.11847 0.12035 0.12073 0.12126 0.12240 0.12279 0.12371 0.12495 0.12573 0.12601 0.12783 0.13119 0.13505 0.13646 0.14476 0.14539 0.14636 0.14686 0.15577 0.15882 0.16436 0.17517 0.18398 0.18546 0.18869 0.19289 0.19364 0.19887 0.20009 0.20560 0.22598 0.24973 0.25901 0.26816 0.28471 0.29350 0.29659 0.31190 0.31771 0.31908 0.33401 0.33409 0.33535 0.33548 0.33634 0.33671 0.33794 0.33821 0.33883 0.33993 0.34197 0.34347 0.34389 0.34632 0.34645 0.35142 0.35398 0.35590 0.35635 0.35760 0.35866 0.36398 0.39794 0.40771 0.41281 0.45962 0.46103 0.50131 0.55408 0.84691 Angle between quadratic step and forces= 72.01 degrees. 1 2 0.00007026 0.00000000 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 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.96650 3.53660 3.02195 3.01514 2.83031 2.80296 2.81206 2.86606 2.86249 2.06475 2.86894 2.86108 2.06224 2.83764 2.05542 2.06280 2.06612 2.06584 2.06268 2.06256 2.06605 2.06539 2.06320 2.06544 2.06592 2.06116 2.06622 2.06538 2.64557 2.64237 2.63157 2.05048 2.63607 2.04864 2.64010 2.04903 2.63426 2.04893 2.04878 1.79241 1.89888 1.83034 1.90309 1.78504 2.01420 2.01982 2.13897 2.18480 1.88151 1.85492 1.88198 1.98804 1.92711 1.92545 1.93562 1.82903 1.84954 1.98008 1.93404 1.92851 2.02290 1.87044 1.77485 1.94677 1.94274 1.89529 1.92426 1.91107 1.93590 1.89537 1.90164 1.89490 1.93783 1.92626 1.90954 1.90217 1.89323 1.89399 1.95229 1.92916 1.89852 1.90383 1.88362 1.89504 1.93302 1.92840 1.90713 1.90532 1.89429 1.89496 2.11084 2.09370 2.07850 2.10260 2.08598 2.09460 2.10314 2.08476 2.09528 2.09659 2.09157 2.09503 2.09607 2.09019 2.09691 2.08945 2.09616 2.09756 0.64222 -1.25722 2.85262 1.07065 -1.11552 -3.10297 1.51612 -2.83709 -0.62886 2.64579 0.66459 -1.53999 1.71328 -2.43202 -0.36746 1.02275 -3.11745 -1.07733 1.03980 3.12409 -1.06816 -1.01394 1.07035 -3.12190 3.09158 -1.10731 0.98362 1.08052 -1.03072 -3.11358 -3.13367 1.03827 -1.04458 -0.95511 -3.06636 1.13397 -1.12386 1.00126 3.08033 3.10642 -1.05164 1.02742 0.92523 3.05036 -1.15376 0.96898 -1.14448 3.05485 3.08291 0.96946 -1.11440 -1.01612 -3.12957 1.06976 1.23525 -1.92463 -2.90135 0.22196 -0.78144 2.34187 3.11699 -0.02250 -0.00648 3.13722 -3.11607 0.03036 0.00758 -3.12918 0.00085 -3.13901 3.14033 0.00046 -0.00305 -3.13840 3.13368 -0.00167 0.00375 3.13878 -3.13957 -0.00454 -0.00266 -3.13768 3.13267 -0.00235 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-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 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00011 -0.00009 -0.00009 -0.00009 -0.00012 -0.00011 0.00014 0.00014 0.00016 0.00004 0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 3.96650 3.53660 3.02196 3.01512 2.83030 2.80297 2.81205 2.86606 2.86249 2.06475 2.86893 2.86107 2.06224 2.83763 2.05542 2.06280 2.06612 2.06584 2.06268 2.06256 2.06605 2.06539 2.06320 2.06545 2.06592 2.06115 2.06622 2.06538 2.64557 2.64237 2.63156 2.05048 2.63607 2.04864 2.64010 2.04903 2.63426 2.04893 2.04878 1.79242 1.89891 1.83035 1.90306 1.78503 2.01419 2.01983 2.13897 2.18484 1.88150 1.85493 1.88198 1.98805 1.92710 1.92546 1.93562 1.82904 1.84955 1.98008 1.93404 1.92851 2.02292 1.87043 1.77486 1.94676 1.94274 1.89528 1.92427 1.91107 1.93589 1.89537 1.90164 1.89490 1.93784 1.92625 1.90954 1.90216 1.89323 1.89398 1.95228 1.92916 1.89853 1.90383 1.88362 1.89504 1.93302 1.92840 1.90713 1.90532 1.89429 1.89495 2.11085 2.09369 2.07850 2.10260 2.08598 2.09460 2.10314 2.08476 2.09527 2.09659 2.09157 2.09503 2.09607 2.09018 2.09691 2.08944 2.09616 2.09756 0.64225 -1.25719 2.85265 1.07063 -1.11554 -3.10298 1.51602 -2.83718 -0.62894 2.64570 0.66447 -1.54011 1.71342 -2.43188 -0.36730 1.02278 -3.11741 -1.07730 1.03980 3.12409 -1.06817 -1.01394 1.07035 -3.12190 3.09158 -1.10732 0.98361 1.08055 -1.03069 -3.11354 -3.13365 1.03829 -1.04456 -0.95510 -3.06634 1.13399 -1.12386 1.00127 3.08033 3.10642 -1.05164 1.02743 0.92524 3.05036 -1.15375 0.96897 -1.14448 3.05485 3.08290 0.96944 -1.11441 -1.01613 -3.12959 1.06974 1.23524 -1.92464 -2.90135 0.22195 -0.78147 2.34184 3.11697 -0.02251 -0.00649 3.13722 -3.11606 0.03036 0.00758 -3.12918 0.00086 -3.13901 3.14033 0.00046 -0.00305 -3.13840 3.13369 -0.00167 0.00375 3.13878 -3.13957 -0.00454 -0.00267 -3.13769 3.13267 -0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000225 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.530905e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.099 1.8715 1.5991 1.5955 1.4977 1.4833 1.4881 1.5167 1.5148 1.0926 1.5182 1.514 1.0913 1.5016 1.0877 1.0916 1.0933 1.0932 1.0915 1.0915 1.0933 1.093 1.0918 1.093 1.0932 1.0907 1.0934 1.093 1.4 1.3983 1.3926 1.0851 1.3949 1.0841 1.3971 1.0843 1.394 1.0842 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 102.6975 108.7981 104.8707 109.0391 102.2754 115.4049 115.727 122.5538 125.18 107.8025 106.2793 107.8294 113.9064 110.4153 110.32 110.9031 104.7958 105.9708 113.4502 110.8125 110.4957 115.9035 107.1683 101.6915 111.5416 111.3111 108.5923 110.2519 109.4965 110.9187 108.5966 108.956 108.5697 111.0294 110.3663 109.4087 108.9864 108.4739 108.5174 111.8578 110.5326 108.7774 109.0816 107.9234 108.5778 110.7539 110.489 109.2706 109.1669 108.5349 108.573 120.9424 119.96 119.0895 120.4702 119.5178 120.0119 120.5009 119.448 120.0505 120.1255 119.8381 120.0364 120.096 119.7588 120.1441 119.7164 120.1013 120.1812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 36.7965 -72.0332 163.443 61.3437 -63.9145 -177.787 86.8674 -162.5532 -36.0308 151.5926 38.0784 -88.2352 98.1638 -139.3445 -21.0538 58.5992 -178.6166 -61.7267 59.5763 178.9972 -61.2013 -58.0943 61.3266 -178.872 177.1348 -63.4443 56.3571 61.9094 -59.0561 -178.395 -179.5458 59.4887 -59.8502 -54.724 -175.6895 64.9715 -64.3924 57.3682 176.4899 177.9847 -60.2546 58.8671 53.0119 174.7726 -66.1057 55.5183 -65.5737 175.0302 176.6377 55.5457 -63.8505 -58.2193 -179.3112 61.2926 70.7744 -110.2731 -166.235 12.7175 -44.7734 134.1791 178.5902 -1.2889 -0.3713 179.7495 -178.5377 1.7392 0.4343 -179.2888 0.0489 -179.8523 179.9275 0.0263 -0.1748 -179.8173 179.5466 -0.0958 0.2151 179.8388 -179.8839 -0.2602 -0.1525 -179.7759 179.4886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1783.2214067733 39 39 39 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 -0.0479345043 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.098983 0.000000 3.020964 1.599149 0.000000 2.944563 1.595542 2.487566 0.000000 2.949573 1.497734 2.618308 2.619850 0.000000 3.832376 2.703704 1.483264 3.898876 3.146145 0.000000 4.345692 2.737885 2.954515 1.488079 3.581563 4.296699 0.000000 1.871486 3.104039 3.217619 3.535495 4.391654 4.065593 4.594794 0.000000 5.088827 3.512356 2.424024 4.473534 3.546659 1.516656 4.486584 5.467577 0.000000 4.450243 3.816888 2.398797 4.840486 4.546289 1.514765 5.150818 4.063741 2.541015 0.000000 5.195393 3.237516 3.422415 2.476151 3.477962 4.429030 1.518176 5.761187 4.131563 5.527188 0.000000 5.141492 3.932767 4.346630 2.378514 4.773079 5.752629 1.514016 5.259195 5.995188 6.497481 2.535058 0.000000 2.865774 3.506822 3.572952 3.246740 4.955059 4.735370 3.996941 1.501614 5.946340 4.724988 5.391809 4.323753 0.000000 3.490016 4.323293 4.739607 3.723546 5.662316 6.000326 4.485088 2.525195 7.154936 6.106979 5.944600 4.363770 1.399977 0.000000 3.849688 3.818091 3.382819 3.397679 5.313209 4.525941 3.627165 2.511410 5.548590 4.340935 5.013025 4.009134 1.398283 2.412172 0.000000 4.760317 5.227137 5.548845 4.270115 6.571209 6.894359 4.641004 3.804492 7.897150 6.975004 6.145418 4.115616 2.424123 1.392564 2.786038 0.000000 5.032579 4.820023 4.448067 3.991306 6.275306 5.659581 3.819633 3.797524 6.478925 5.496532 5.250888 3.738447 2.425090 2.787023 1.394947 2.413676 0.000000 5.411773 5.444577 5.430598 4.393739 6.848563 6.752306 4.336286 4.305032 7.602993 6.719247 5.823893 3.797928 2.803668 2.417430 2.416457 1.397080 1.393989 0.000000 3.508783 2.730414 2.094352 4.201820 2.838663 1.092618 4.886863 4.092047 2.156419 2.153558 4.985478 6.312456 5.036476 6.231678 5.112011 7.274045 6.343142 7.326052 0.000000 4.482004 2.972611 2.611882 2.073386 4.038916 3.897522 1.091289 4.341541 4.142813 4.486347 2.161737 2.154105 3.684315 4.403586 2.982657 4.541134 3.183125 4.001673 4.667255 0.000000 2.426363 3.231828 2.842619 3.917507 4.483216 3.388214 4.803350 1.087682 4.845662 3.105931 5.845684 5.680347 2.153438 3.419626 2.618450 4.568041 4.005512 4.803990 3.492950 4.362053 0.000000 2.349887 4.029026 4.248089 4.486653 5.183194 4.951407 5.615515 1.091588 6.408074 4.836092 6.797860 6.164002 2.153564 2.756275 3.310793 4.095513 4.489548 4.805402 4.833411 5.402777 1.769665 0.000000 5.616968 3.932329 2.663720 4.550964 4.203579 2.154908 4.225621 5.747612 1.093344 2.786265 3.869919 5.674987 5.974373 7.177467 5.335261 7.750258 6.084969 7.270504 3.062695 3.715866 5.120520 6.751377 0.000000 5.841263 4.452008 3.379174 5.530269 4.336674 2.145236 5.578791 6.209125 1.093197 2.799467 5.162868 7.086352 6.820591 8.077746 6.434257 8.872628 7.408954 8.578964 2.507294 5.209004 5.483066 7.072140 1.775615 0.000000 5.078745 3.300296 2.686193 4.218955 2.946308 2.161899 4.257394 5.783583 1.091523 3.483113 3.626021 5.749670 6.239659 7.322452 5.965048 8.054592 6.845574 7.845591 2.482730 4.177665 5.333868 6.732020 1.778246 1.773837 0.000000 3.941896 3.842925 2.663041 4.875942 4.736947 2.161566 5.404298 3.298395 3.484406 1.091460 6.016744 6.633602 4.127267 5.505152 3.944212 6.477130 5.216969 6.359818 2.471276 4.764753 2.253647 3.931262 3.787629 3.788974 4.307516 0.000000 5.018576 4.199796 2.630189 4.904341 5.083664 2.154657 4.925318 4.385254 2.798115 1.093305 5.351696 6.198606 4.712961 6.090378 4.015965 6.767753 4.984369 6.301317 3.060887 4.089775 3.463658 5.231750 2.597867 3.165330 3.789171 1.778500 0.000000 5.290905 4.706404 3.359372 5.839129 5.211984 2.142282 6.133965 4.991651 2.786088 1.092956 6.355699 7.521987 5.761500 7.145600 5.397037 8.042372 6.539281 7.782983 2.512880 5.485326 3.992559 5.658233 3.128391 2.599389 3.784691 1.772525 1.774507 0.000000 5.065477 2.978843 2.899423 2.787749 3.030194 3.616867 2.175111 5.692923 3.118171 4.808427 1.091800 3.486511 5.567962 6.326925 5.181250 6.704799 5.637853 6.393163 4.173968 2.484105 5.606708 6.743696 2.936540 4.115439 2.555657 5.421160 4.716463 5.531540 0.000000 5.348613 3.490107 4.084781 2.713386 3.397681 5.076117 2.159508 6.194331 4.797629 6.308483 1.092986 2.799350 5.887122 6.272414 5.721435 6.497154 5.968520 6.355713 5.445987 3.067334 6.409222 7.165785 4.710024 5.787372 4.102125 6.743440 6.260513 7.116415 1.779572 0.000000 6.202482 4.265171 4.219377 3.411893 4.542602 5.143215 2.137413 6.593066 4.658652 6.109625 1.093239 2.761818 6.071763 6.597483 5.494109 6.607155 5.506484 6.089218 5.821792 2.520784 6.629239 7.648102 4.170879 5.635605 4.229058 6.679215 5.766993 6.902826 1.766875 1.775151 0.000000 4.901735 4.113373 4.520409 2.578670 5.174888 5.985510 2.156906 4.747860 6.464030 6.551669 3.477033 1.090716 3.615025 3.453966 3.379455 3.051094 2.967353 2.785972 6.522716 2.489443 5.276948 5.559845 6.171276 7.548811 6.344638 6.520166 6.247847 7.622476 4.313372 3.778728 3.770507 0.000000 5.355350 4.198287 4.931449 2.661556 4.775077 6.315634 2.155608 5.776680 6.516675 7.220741 2.762111 1.093396 4.955741 4.818137 4.881243 4.617031 4.684098 4.550377 6.741654 3.062815 6.306389 6.615134 6.311162 7.600542 6.106728 7.348546 7.034996 8.224305 3.780013 2.579998 3.072026 1.779966 0.000000 6.142902 4.816727 4.985892 3.343026 5.621051 6.310636 2.139864 6.118606 6.375669 6.973845 2.807592 1.092951 5.092356 5.163362 4.530399 4.711304 4.007763 4.111923 6.989148 2.487859 6.442270 7.048099 5.885174 7.443825 6.168401 7.206534 6.527372 7.967321 3.789471 3.195125 2.588873 1.772596 1.775196 0.000000 3.355594 4.595549 5.263426 4.154212 5.779923 6.461194 5.144344 2.728522 7.679595 6.652120 6.523556 5.021194 2.152714 1.085066 3.395168 2.151319 3.872089 3.400698 6.517976 5.214779 3.768316 2.628412 7.832767 8.571855 7.774479 5.975659 6.786731 7.647703 6.887248 6.707123 7.270674 4.164744 5.282700 5.914710 0.000000 3.990799 3.708833 2.840336 3.616269 5.150354 3.756502 3.745434 2.705021 4.757512 3.379740 4.932013 4.457706 2.149642 3.394040 1.084093 3.870106 2.153067 3.398741 4.456326 2.912525 2.365824 3.591391 4.506461 5.568738 5.319732 3.078079 2.960498 4.412766 4.889793 5.756950 5.390127 4.048833 5.377945 4.899841 4.289513 0.000000 5.466408 6.038207 6.519386 5.002185 7.291695 7.889154 5.384711 4.672422 8.879047 8.027164 6.846609 4.633952 3.404473 2.148837 3.870334 1.084300 3.397207 2.155008 8.216189 5.420633 5.522692 4.817685 8.749624 9.870651 8.969785 7.510539 7.844964 9.093841 7.496076 7.077384 7.286684 3.561810 4.953248 5.201232 2.474787 4.954397 0.000000 5.880842 5.396517 4.782098 4.568461 6.806229 5.881761 4.071350 4.660451 6.517783 5.619758 5.353684 4.019621 3.404408 3.871245 2.150093 3.398356 1.084248 2.153325 6.699503 3.267046 4.679673 5.405625 5.957188 7.412315 6.950797 5.491231 4.920628 6.606751 5.716501 6.187069 5.412582 3.429173 5.058710 4.011658 4.956308 2.475990 4.296054 0.000000 6.453192 6.368251 6.337914 5.186091 7.729408 7.665898 4.909069 5.389187 8.408053 7.628497 6.323717 4.119795 3.887834 3.399741 3.399849 2.155589 2.153652 1.084169 8.296218 4.600429 5.867530 5.868977 7.981867 9.395817 8.631614 7.329592 7.119953 8.682448 6.992055 6.841493 6.431055 3.148414 4.838434 4.197463 4.295926 4.295492 2.483574 2.483526 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2552,-1.6708,-1.7694;1.1569,.0615,-1.0001;1.5161,-.1844,.5386;-.0238,1.1305,-.9063;2.3104,.4421,-1.8763;2.7911,-.8068,.971;-.0905,2.2507,.0711;-.7709,-2.2761,-.3261;3.7405,.3078,1.3665;2.4412,-1.7468,2.1062;1.1171,3.1607,-.0648;-1.4036,2.9439,-.2243;-1.8427,-1.3407,.1547;-2.9886,-1.1031,-.6137;-1.7138,-.71,1.396;-3.99,-.2564,-.1452;-2.7167,.1373,1.8672;-3.8575,.365,1.0991;3.1936,-1.3678,.1242;-.1171,1.7865,1.0584;-.0798,-2.5358,.4726;-1.1987,-3.1959,-.7291;3.3123,.8988,2.1805;4.6859,-.1221,1.7077;3.9435,.9657,.5194;1.7638,-2.5333,1.7688;1.9682,-1.1964,2.9239;3.3536,-2.2145,2.4847;2.0455,2.6446,.1879;1.1908,3.5504,-1.0833;1.0024,4.0027,.6229;-2.2336,2.2382,-.1719;-1.3812,3.3986,-1.2185;-1.57,3.7316,.5149;-3.0939,-1.5857,-1.5798;-.8236,-.8808,1.9907;-4.8743,-.0816,-.7478;-2.603,.6225,2.8301;-4.6362,1.0261,1.4623; 0.4663175 0.2855045 0.2522881 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= 538 RedAO= T EigKep= 1.56D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65841133944 -1473.65841134 1 1.469346123969e+03 -7.036959525572e+03 2.310769819906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 1.95D+02 6.06D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 2.26D+01 8.34D-01. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 1.85D-01 3.27D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 6.66D-04 2.26D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 1.42D-06 1.12D-04. 92 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 2.62D-09 4.20D-06. 28 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 3.70D-12 1.65D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 4.65D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 708 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.443 -15.755 278.043 -0.803 23.065 290.386 314.464 -17.163 283.163 0.537 28.955 306.132 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69358.800S 2022-12-14T21:19:29.000 -88.86142 -77.19408 -19.15786 -19.15556 -19.10198 -10.23940 -10.23774 -10.21182 -10.18926 -10.17606 -10.17556 -10.17542 -10.17499 -10.17462 -10.15805 -10.15796 -10.15729 -10.15565 -7.94814 -6.67520 -5.91179 -5.90819 -5.90218 -4.83783 -4.83682 -4.83569 -1.08794 -1.03718 -0.98442 -0.86645 -0.81033 -0.79431 -0.78641 -0.75018 -0.74511 -0.69461 -0.69225 -0.67267 -0.63113 -0.61049 -0.60683 -0.58640 -0.55675 -0.52773 -0.51621 -0.48724 -0.47919 -0.46635 -0.46136 -0.45980 -0.45290 -0.44085 -0.42586 -0.42353 -0.41507 -0.41321 -0.40532 -0.39880 -0.39176 -0.39103 -0.38935 -0.37945 -0.37336 -0.36819 -0.36373 -0.35605 -0.34843 -0.34537 -0.34109 -0.33855 -0.32923 -0.31290 -0.30959 -0.30612 -0.26642 -0.25960 -0.24988 -0.03200 -0.01802 -0.00643 0.00717 0.01016 0.01758 0.02082 0.02779 0.03460 0.03503 0.03911 0.04347 0.04480 0.05096 0.05544 0.05792 0.06108 0.06515 0.06773 0.06886 0.07143 0.07532 0.08173 0.08460 0.08656 0.09467 0.09589 0.09925 0.10281 0.10539 0.10937 0.11183 0.11451 0.12019 0.12248 0.12431 0.12962 0.13247 0.13567 0.13824 0.14171 0.14725 0.14925 0.15028 0.15394 0.15642 0.16296 0.16510 0.16675 0.17123 0.17199 0.17506 0.17955 0.18274 0.18605 0.18934 0.19248 0.20065 0.20144 0.20250 0.20401 0.20747 0.21154 0.21470 0.21880 0.22309 0.22472 0.22847 0.23150 0.23295 0.23787 0.24188 0.24396 0.24632 0.24728 0.25034 0.25438 0.25818 0.26196 0.26277 0.26515 0.26924 0.27255 0.27605 0.28064 0.28794 0.29128 0.29445 0.29602 0.29865 0.30219 0.30721 0.31078 0.31258 0.32414 0.32744 0.32872 0.33438 0.33712 0.33870 0.34258 0.34771 0.35026 0.35333 0.36305 0.37070 0.37564 0.37869 0.38571 0.39106 0.39858 0.40023 0.41254 0.41563 0.42762 0.43715 0.44883 0.45130 0.46786 0.47071 0.48575 0.49283 0.50233 0.51290 0.52090 0.52625 0.52995 0.54059 0.54865 0.55364 0.56145 0.56533 0.56745 0.57169 0.58196 0.58301 0.58865 0.59199 0.60362 0.60396 0.61652 0.62307 0.62869 0.63476 0.64032 0.64720 0.65778 0.66214 0.66758 0.67477 0.68015 0.68890 0.69350 0.69983 0.70174 0.70905 0.71149 0.71902 0.71970 0.72378 0.72796 0.73339 0.73803 0.73889 0.75029 0.75529 0.75644 0.76205 0.76552 0.76965 0.77954 0.78623 0.79459 0.79779 0.81914 0.82636 0.83190 0.83293 0.84356 0.85444 0.85890 0.86940 0.88692 0.89427 0.90204 0.90867 0.91848 0.92672 0.92933 0.93614 0.95028 0.96105 0.96560 0.98920 0.99168 1.00208 1.00953 1.02351 1.02559 1.04014 1.04419 1.05447 1.05992 1.06984 1.08779 1.09989 1.11478 1.12563 1.12652 1.13743 1.14961 1.15250 1.17009 1.18106 1.19293 1.20418 1.22170 1.23922 1.24739 1.26583 1.27807 1.28124 1.31255 1.33635 1.33999 1.37164 1.38523 1.43159 1.43814 1.45759 1.46524 1.47689 1.47777 1.47984 1.48584 1.49297 1.50846 1.51487 1.52033 1.52874 1.53603 1.54196 1.55216 1.56054 1.56223 1.56986 1.57952 1.58847 1.59329 1.60170 1.60819 1.61725 1.62267 1.62952 1.63369 1.64433 1.65187 1.65434 1.66322 1.66794 1.67710 1.68145 1.68805 1.69339 1.70533 1.72676 1.73355 1.73645 1.75875 1.76189 1.76832 1.77697 1.78293 1.78897 1.80117 1.80959 1.81116 1.82422 1.82859 1.84786 1.85347 1.86085 1.87014 1.88018 1.89216 1.90696 1.91606 1.93374 1.93638 1.94845 1.94959 1.96114 1.96628 1.97474 1.97831 2.00465 2.00819 2.01747 2.02581 2.04557 2.06203 2.07422 2.07968 2.09015 2.09823 2.10651 2.10776 2.13344 2.15413 2.17909 2.19083 2.20588 2.22438 2.24589 2.27166 2.29134 2.30994 2.33102 2.33279 2.36100 2.36999 2.38102 2.39149 2.39825 2.40653 2.42646 2.43964 2.47408 2.48911 2.50021 2.51462 2.52651 2.52820 2.53446 2.53553 2.54756 2.55946 2.57044 2.58938 2.59040 2.60086 2.61123 2.61539 2.62840 2.63966 2.64211 2.65981 2.68004 2.68924 2.69823 2.70950 2.71542 2.72660 2.72801 2.73371 2.74624 2.75462 2.77103 2.78226 2.79683 2.81321 2.82440 2.82960 2.83594 2.84455 2.85185 2.86852 2.87866 2.88785 2.89241 2.89411 2.90935 2.91652 2.91965 2.92965 2.94156 2.95426 2.95698 2.97272 2.98483 2.99582 3.01770 3.02276 3.04874 3.06981 3.08735 3.10736 3.11873 3.14319 3.16243 3.18485 3.18902 3.21844 3.25413 3.30084 3.37473 3.40566 3.41682 3.43311 3.47013 3.53341 3.55585 3.58329 3.63871 3.70956 3.78693 3.79707 3.79873 3.80617 3.81823 3.85004 3.85906 3.86397 3.86437 3.95086 3.96485 3.99936 4.04103 4.14270 4.15290 4.16576 4.18765 4.29483 4.30675 4.31204 4.84781 5.07742 5.09515 5.13811 5.16715 5.18989 5.22871 5.28820 5.47585 5.52184 7.31665 7.96863 14.00131 14.04377 14.12977 17.36013 17.48113 17.50030 23.64612 23.81239 23.82014 23.87731 23.97131 23.97800 23.98068 23.98540 23.99252 23.99853 24.07778 24.09987 24.19507 49.92584 49.94470 49.96434 163.43448 189.16355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005413 -0.012713 -0.151991 -0.015716 -0.254513 0.018022 0.132101 -0.830512 -0.474679 -0.548383 -0.518755 -0.645057 1.432402 -0.968485 -0.250302 -0.190157 -0.302153 -0.239424 0.217861 0.199659 0.249460 0.240777 0.169206 0.170791 0.170965 0.169024 0.172101 0.172611 0.180688 0.180197 0.173347 0.181999 0.167823 0.177085 0.163462 0.177034 0.164141 0.163866 0.163630 -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 S P O O O C C C C C C C C C C C C C -0.005413 -0.012713 -0.151991 -0.015716 -0.254513 0.235883 0.331759 -0.340275 0.036283 -0.034647 0.015478 -0.118150 1.432402 -0.805023 -0.073268 -0.026016 -0.138286 -0.075793 -0.00000 -9.45974114e-01 -3.32499155e-01 2.93169750e+00 3.14442725e+02 -1.57547715e+01 2.78042504e+02 -8.03213086e-01 2.30651306e+01 2.90386365e+02 -10.5462 -3.6474 -0.0017 -0.0016 -0.0012 6.1946 28.0296 36.4571 46.2360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6641 36.0970 46.1836 54.0077 58.1163 69.7313 91.2749 94.0963 114.7873 132.2979 150.4059 210.3252 223.4221 237.4433 239.2757 265.2806 272.6209 301.4440 313.6521 319.8024 341.7028 349.1115 395.7330 403.0003 414.3590 424.2176 462.7529 472.1447 475.5102 498.0381 566.5981 582.9794 630.8691 648.8718 707.7659 709.1077 753.6120 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Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF451 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction iprobenfos CONF451 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1783.2214067733 39 39 39 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 -0.0479345043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.098983 0.000000 3.020964 1.599149 0.000000 2.944563 1.595542 2.487566 0.000000 2.949573 1.497734 2.618308 2.619850 0.000000 3.832376 2.703704 1.483264 3.898876 3.146145 0.000000 4.345692 2.737885 2.954515 1.488079 3.581563 4.296699 0.000000 1.871486 3.104039 3.217619 3.535495 4.391654 4.065593 4.594794 0.000000 5.088827 3.512356 2.424024 4.473534 3.546659 1.516656 4.486584 5.467577 0.000000 4.450243 3.816888 2.398797 4.840486 4.546289 1.514765 5.150818 4.063741 2.541015 0.000000 5.195393 3.237516 3.422415 2.476151 3.477962 4.429030 1.518176 5.761187 4.131563 5.527188 0.000000 5.141492 3.932767 4.346630 2.378514 4.773079 5.752629 1.514016 5.259195 5.995188 6.497481 2.535058 0.000000 2.865774 3.506822 3.572952 3.246740 4.955059 4.735370 3.996941 1.501614 5.946340 4.724988 5.391809 4.323753 0.000000 3.490016 4.323293 4.739607 3.723546 5.662316 6.000326 4.485088 2.525195 7.154936 6.106979 5.944600 4.363770 1.399977 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6.841493 6.431055 3.148414 4.838434 4.197463 4.295926 4.295492 2.483574 2.483526 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2552,-1.6708,-1.7694;1.1569,.0615,-1.0001;1.5161,-.1844,.5386;-.0238,1.1305,-.9063;2.3104,.4421,-1.8763;2.7911,-.8068,.971;-.0905,2.2507,.0711;-.7709,-2.2761,-.3261;3.7405,.3078,1.3665;2.4412,-1.7468,2.1062;1.1171,3.1607,-.0648;-1.4036,2.9439,-.2243;-1.8427,-1.3407,.1547;-2.9886,-1.1031,-.6137;-1.7138,-.71,1.396;-3.99,-.2564,-.1452;-2.7167,.1373,1.8672;-3.8575,.365,1.0991;3.1936,-1.3678,.1242;-.1171,1.7865,1.0584;-.0798,-2.5358,.4726;-1.1987,-3.1959,-.7291;3.3123,.8988,2.1805;4.6859,-.1221,1.7077;3.9435,.9657,.5194;1.7638,-2.5333,1.7688;1.9682,-1.1964,2.9239;3.3536,-2.2145,2.4847;2.0455,2.6446,.1879;1.1908,3.5504,-1.0833;1.0024,4.0027,.6229;-2.2336,2.2382,-.1719;-1.3812,3.3986,-1.2185;-1.57,3.7316,.5149;-3.0939,-1.5857,-1.5798;-.8236,-.8808,1.9907;-4.8743,-.0816,-.7478;-2.603,.6225,2.8301;-4.6362,1.0261,1.4623; 0.4663175 0.2855045 0.2522881 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= 538 RedAO= T EigKep= 1.56D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65841133934 -1473.65841134 1 1.469346124619e+03 -7.036959524149e+03 2.310769817833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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. PT745.900S 2022-12-14T21:20:03.000 -88.86142 -77.19408 -19.15786 -19.15556 -19.10198 -10.23940 -10.23774 -10.21182 -10.18926 -10.17606 -10.17556 -10.17542 -10.17499 -10.17462 -10.15805 -10.15796 -10.15729 -10.15565 -7.94814 -6.67520 -5.91179 -5.90819 -5.90218 -4.83783 -4.83682 -4.83569 -1.08794 -1.03718 -0.98442 -0.86645 -0.81033 -0.79431 -0.78641 -0.75018 -0.74511 -0.69461 -0.69225 -0.67267 -0.63113 -0.61049 -0.60683 -0.58640 -0.55675 -0.52773 -0.51621 -0.48724 -0.47919 -0.46635 -0.46136 -0.45980 -0.45290 -0.44085 -0.42586 -0.42353 -0.41507 -0.41321 -0.40532 -0.39880 -0.39176 -0.39103 -0.38935 -0.37945 -0.37336 -0.36819 -0.36373 -0.35605 -0.34843 -0.34537 -0.34109 -0.33855 -0.32923 -0.31290 -0.30959 -0.30612 -0.26642 -0.25960 -0.24988 -0.03200 -0.01802 -0.00643 0.00717 0.01016 0.01758 0.02082 0.02779 0.03460 0.03503 0.03911 0.04347 0.04480 0.05096 0.05544 0.05792 0.06108 0.06515 0.06773 0.06886 0.07143 0.07532 0.08173 0.08460 0.08656 0.09467 0.09589 0.09925 0.10281 0.10539 0.10937 0.11183 0.11451 0.12019 0.12248 0.12431 0.12962 0.13247 0.13567 0.13824 0.14171 0.14725 0.14925 0.15028 0.15394 0.15642 0.16296 0.16510 0.16675 0.17123 0.17199 0.17506 0.17955 0.18274 0.18605 0.18934 0.19248 0.20065 0.20144 0.20250 0.20401 0.20747 0.21154 0.21470 0.21880 0.22309 0.22472 0.22847 0.23150 0.23295 0.23787 0.24188 0.24396 0.24632 0.24728 0.25034 0.25438 0.25818 0.26196 0.26277 0.26515 0.26924 0.27255 0.27605 0.28064 0.28794 0.29128 0.29445 0.29602 0.29865 0.30219 0.30721 0.31078 0.31258 0.32414 0.32744 0.32872 0.33438 0.33712 0.33870 0.34258 0.34771 0.35026 0.35333 0.36305 0.37070 0.37564 0.37869 0.38571 0.39106 0.39858 0.40023 0.41254 0.41563 0.42762 0.43715 0.44883 0.45130 0.46786 0.47071 0.48575 0.49283 0.50233 0.51290 0.52090 0.52625 0.52995 0.54059 0.54865 0.55364 0.56145 0.56533 0.56745 0.57169 0.58196 0.58301 0.58865 0.59199 0.60362 0.60396 0.61652 0.62307 0.62869 0.63476 0.64032 0.64720 0.65778 0.66214 0.66758 0.67477 0.68015 0.68890 0.69350 0.69983 0.70174 0.70905 0.71149 0.71902 0.71970 0.72378 0.72796 0.73339 0.73803 0.73889 0.75029 0.75529 0.75644 0.76205 0.76552 0.76965 0.77954 0.78623 0.79459 0.79779 0.81914 0.82636 0.83190 0.83293 0.84356 0.85444 0.85890 0.86940 0.88692 0.89427 0.90204 0.90867 0.91848 0.92672 0.92933 0.93614 0.95028 0.96105 0.96560 0.98920 0.99168 1.00208 1.00953 1.02351 1.02559 1.04014 1.04419 1.05447 1.05992 1.06984 1.08779 1.09989 1.11478 1.12563 1.12652 1.13743 1.14961 1.15250 1.17009 1.18106 1.19293 1.20418 1.22170 1.23922 1.24739 1.26583 1.27807 1.28124 1.31255 1.33635 1.33999 1.37164 1.38523 1.43159 1.43814 1.45759 1.46524 1.47689 1.47777 1.47984 1.48584 1.49297 1.50846 1.51487 1.52033 1.52874 1.53603 1.54196 1.55216 1.56054 1.56223 1.56986 1.57952 1.58847 1.59329 1.60170 1.60819 1.61725 1.62267 1.62952 1.63369 1.64433 1.65187 1.65434 1.66322 1.66794 1.67710 1.68145 1.68805 1.69339 1.70533 1.72676 1.73355 1.73645 1.75875 1.76189 1.76832 1.77697 1.78293 1.78897 1.80117 1.80959 1.81116 1.82422 1.82859 1.84786 1.85347 1.86085 1.87014 1.88018 1.89216 1.90696 1.91606 1.93374 1.93638 1.94845 1.94959 1.96114 1.96628 1.97474 1.97831 2.00465 2.00819 2.01747 2.02581 2.04557 2.06203 2.07422 2.07968 2.09015 2.09823 2.10651 2.10776 2.13344 2.15413 2.17909 2.19083 2.20588 2.22438 2.24589 2.27166 2.29134 2.30994 2.33102 2.33279 2.36100 2.36999 2.38102 2.39149 2.39825 2.40653 2.42646 2.43964 2.47408 2.48911 2.50021 2.51462 2.52651 2.52820 2.53446 2.53553 2.54756 2.55946 2.57044 2.58938 2.59040 2.60086 2.61123 2.61539 2.62840 2.63966 2.64211 2.65981 2.68004 2.68924 2.69823 2.70950 2.71542 2.72660 2.72801 2.73371 2.74624 2.75462 2.77103 2.78226 2.79683 2.81321 2.82440 2.82960 2.83594 2.84455 2.85185 2.86852 2.87866 2.88785 2.89241 2.89411 2.90935 2.91652 2.91965 2.92965 2.94156 2.95426 2.95698 2.97272 2.98483 2.99582 3.01770 3.02276 3.04874 3.06981 3.08735 3.10736 3.11873 3.14319 3.16243 3.18485 3.18902 3.21844 3.25413 3.30084 3.37473 3.40566 3.41682 3.43311 3.47013 3.53341 3.55585 3.58329 3.63871 3.70956 3.78693 3.79707 3.79873 3.80617 3.81823 3.85004 3.85906 3.86397 3.86437 3.95086 3.96485 3.99936 4.04103 4.14270 4.15290 4.16576 4.18765 4.29483 4.30675 4.31204 4.84781 5.07742 5.09515 5.13811 5.16715 5.18989 5.22871 5.28820 5.47585 5.52184 7.31665 7.96863 14.00131 14.04377 14.12977 17.36013 17.48113 17.50030 23.64612 23.81239 23.82014 23.87731 23.97131 23.97800 23.98068 23.98540 23.99252 23.99853 24.07778 24.09987 24.19507 49.92584 49.94470 49.96434 163.43448 189.16355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005413 -0.012713 -0.151991 -0.015716 -0.254513 0.018022 0.132101 -0.830512 -0.474679 -0.548383 -0.518755 -0.645057 1.432402 -0.968486 -0.250303 -0.190157 -0.302153 -0.239423 0.217861 0.199659 0.249460 0.240777 0.169206 0.170791 0.170966 0.169024 0.172101 0.172611 0.180688 0.180197 0.173347 0.181999 0.167823 0.177085 0.163462 0.177034 0.164141 0.163866 0.163630 -0.00000 -2.4044 -0.8451 7.4516 7.8754 -120.8950 -111.0498 -132.2266 -6.7178 16.9921 4.3711 0.4955 10.3407 -10.8361 -6.7178 16.9921 4.3711 0.3163 13.6778 33.5053 5.8606 0.0405 33.4603 -16.3328 2.8764 4.4228 -15.6246 -3621.6212 -1868.5610 -1324.8446 -149.9335 180.1398 3.4154 17.2004 60.4188 11.4870 -972.1379 -880.1286 -545.5356 41.4504 29.9152 -30.0401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction iprobenfos CONF451 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6584113 RMSD=3.215e-09 Dipole=-0.7431897,0.4585504,-2.9728232 Quadrupole=2.2200091,7.1538054,-9.3738145,5.3292505,-11.697423,4.4677806 PG=C01 [X(C13H21O3P1S1)] 0 0.2140816603 1.5829176621 1.8601572272 0 1.1225266698 -0.1448431879 1.0885991818 0 1.5877357742 0.1446417808 -0.4137515838 0 -0.0747811817 -1.1785687048 0.879746703 0 2.2065809621 -0.5857972846 2.0232605581 0 2.9029658909 0.7479111865 -0.7397988556 0 -0.1039825495 -2.2620615253 -0.1398459441 0 -0.7002525821 2.2645475337 0.3762999696 0 3.8493246296 -0.3769526677 -1.1130692754 0 2.6510541662 1.7354866419 -1.8604005747 0 1.0698991195 -3.2076841017 0.0408669119 0 -1.4499418155 -2.9303595659 0.0445861521 0 -1.7603155782 1.3749227951 -0.206519495 0 -2.9595255811 1.1410884658 0.47696634 0 -1.5653346932 0.7843917198 -1.4588980134 0 -3.948044279 0.3377838 -0.0858551711 0 -2.5552060788 -0.0194506 -2.0244676012 0 -3.7490901014 -0.2434633666 -1.3406069883 0 3.2623213008 1.2684896289 0.1510856617 0 -0.0545745984 -1.7634793221 -1.1093233236 0 0.0478383442 2.533557532 -0.3660242645 0 -1.1313472703 3.1808502942 0.7838659538 0 3.4613521399 -0.92792651 -1.9740604647 0 4.8251304349 0.0395122187 -1.3765815504 0 3.9804138316 -1.0688645933 -0.2791058579 0 1.9719634991 2.5273383765 -1.5393232166 0 2.2196361981 1.2263722193 -2.7264243322 0 3.5973072361 2.1918614969 -2.161863757 0 2.0249588089 -2.7077713135 -0.1322702822 0 1.0671422016 -3.6342647532 1.0471671016 0 0.9803785061 -4.0221084067 -0.6829224567 0 -2.2575351142 -2.2016759174 -0.0358823914 0 -1.5037705329 -3.4195343116 1.0209703141 0 -1.5862797645 -3.6872600645 -0.7319801667 0 -3.116470377 1.5925634582 1.4510852729 0 -0.6341721823 0.9521467925 -1.9880982001 0 -4.8739480957 0.1654666616 0.4514674081 0 -2.3901113214 -0.4738309231 -2.9949702412 0 -4.5178849268 -0.8709215024 -1.7772675383 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2141,1.5829,1.8602;1.1225,-.1448,1.0886;1.5877,.1446,-.4138;-.0748,-1.1786,.8797;2.2066,-.5858,2.0233;2.903,.7479,-.7398;-.104,-2.2621,-.1398;-.7003,2.2645,.3763;3.8493,-.377,-1.1131;2.6511,1.7355,-1.8604;1.0699,-3.2077,.0409;-1.4499,-2.9304,.0446;-1.7603,1.3749,-.2065;-2.9595,1.1411,.477;-1.5653,.7844,-1.4589;-3.948,.3378,-.0859;-2.5552,-.0195,-2.0245;-3.7491,-.2435,-1.3406;3.2623,1.2685,.1511;-.0546,-1.7635,-1.1093;.0478,2.5336,-.366;-1.1313,3.1808,.7839;3.4614,-.9279,-1.9741;4.8251,.0395,-1.3766;3.9804,-1.0689,-.2791;1.972,2.5273,-1.5393;2.2196,1.2264,-2.7264;3.5973,2.1919,-2.1619;2.025,-2.7078,-.1323;1.0671,-3.6343,1.0472;.9804,-4.0221,-.6829;-2.2575,-2.2017,-.0359;-1.5038,-3.4195,1.021;-1.5863,-3.6873,-.732;-3.1165,1.5926,1.4511;-.6342,.9521,-1.9881;-4.8739,.1655,.4515;-2.3901,-.4738,-2.995;-4.5179,-.8709,-1.7773; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF451 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum iprobenfos CONF451 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1783.2214067733 39 39 39 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 -0.0479345043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.098983 0.000000 3.020964 1.599149 0.000000 2.944563 1.595542 2.487566 0.000000 2.949573 1.497734 2.618308 2.619850 0.000000 3.832376 2.703704 1.483264 3.898876 3.146145 0.000000 4.345692 2.737885 2.954515 1.488079 3.581563 4.296699 0.000000 1.871486 3.104039 3.217619 3.535495 4.391654 4.065593 4.594794 0.000000 5.088827 3.512356 2.424024 4.473534 3.546659 1.516656 4.486584 5.467577 0.000000 4.450243 3.816888 2.398797 4.840486 4.546289 1.514765 5.150818 4.063741 2.541015 0.000000 5.195393 3.237516 3.422415 2.476151 3.477962 4.429030 1.518176 5.761187 4.131563 5.527188 0.000000 5.141492 3.932767 4.346630 2.378514 4.773079 5.752629 1.514016 5.259195 5.995188 6.497481 2.535058 0.000000 2.865774 3.506822 3.572952 3.246740 4.955059 4.735370 3.996941 1.501614 5.946340 4.724988 5.391809 4.323753 0.000000 3.490016 4.323293 4.739607 3.723546 5.662316 6.000326 4.485088 2.525195 7.154936 6.106979 5.944600 4.363770 1.399977 0.000000 3.849688 3.818091 3.382819 3.397679 5.313209 4.525941 3.627165 2.511410 5.548590 4.340935 5.013025 4.009134 1.398283 2.412172 0.000000 4.760317 5.227137 5.548845 4.270115 6.571209 6.894359 4.641004 3.804492 7.897150 6.975004 6.145418 4.115616 2.424123 1.392564 2.786038 0.000000 5.032579 4.820023 4.448067 3.991306 6.275306 5.659581 3.819633 3.797524 6.478925 5.496532 5.250888 3.738447 2.425090 2.787023 1.394947 2.413676 0.000000 5.411773 5.444577 5.430598 4.393739 6.848563 6.752306 4.336286 4.305032 7.602993 6.719247 5.823893 3.797928 2.803668 2.417430 2.416457 1.397080 1.393989 0.000000 3.508783 2.730414 2.094352 4.201820 2.838663 1.092618 4.886863 4.092047 2.156419 2.153558 4.985478 6.312456 5.036476 6.231678 5.112011 7.274045 6.343142 7.326052 0.000000 4.482004 2.972611 2.611882 2.073386 4.038916 3.897522 1.091289 4.341541 4.142813 4.486347 2.161737 2.154105 3.684315 4.403586 2.982657 4.541134 3.183125 4.001673 4.667255 0.000000 2.426363 3.231828 2.842619 3.917507 4.483216 3.388214 4.803350 1.087682 4.845662 3.105931 5.845684 5.680347 2.153438 3.419626 2.618450 4.568041 4.005512 4.803990 3.492950 4.362053 0.000000 2.349887 4.029026 4.248089 4.486653 5.183194 4.951407 5.615515 1.091588 6.408074 4.836092 6.797860 6.164002 2.153564 2.756275 3.310793 4.095513 4.489548 4.805402 4.833411 5.402777 1.769665 0.000000 5.616968 3.932329 2.663720 4.550964 4.203579 2.154908 4.225621 5.747612 1.093344 2.786265 3.869919 5.674987 5.974373 7.177467 5.335261 7.750258 6.084969 7.270504 3.062695 3.715866 5.120520 6.751377 0.000000 5.841263 4.452008 3.379174 5.530269 4.336674 2.145236 5.578791 6.209125 1.093197 2.799467 5.162868 7.086352 6.820591 8.077746 6.434257 8.872628 7.408954 8.578964 2.507294 5.209004 5.483066 7.072140 1.775615 0.000000 5.078745 3.300296 2.686193 4.218955 2.946308 2.161899 4.257394 5.783583 1.091523 3.483113 3.626021 5.749670 6.239659 7.322452 5.965048 8.054592 6.845574 7.845591 2.482730 4.177665 5.333868 6.732020 1.778246 1.773837 0.000000 3.941896 3.842925 2.663041 4.875942 4.736947 2.161566 5.404298 3.298395 3.484406 1.091460 6.016744 6.633602 4.127267 5.505152 3.944212 6.477130 5.216969 6.359818 2.471276 4.764753 2.253647 3.931262 3.787629 3.788974 4.307516 0.000000 5.018576 4.199796 2.630189 4.904341 5.083664 2.154657 4.925318 4.385254 2.798115 1.093305 5.351696 6.198606 4.712961 6.090378 4.015965 6.767753 4.984369 6.301317 3.060887 4.089775 3.463658 5.231750 2.597867 3.165330 3.789171 1.778500 0.000000 5.290905 4.706404 3.359372 5.839129 5.211984 2.142282 6.133965 4.991651 2.786088 1.092956 6.355699 7.521987 5.761500 7.145600 5.397037 8.042372 6.539281 7.782983 2.512880 5.485326 3.992559 5.658233 3.128391 2.599389 3.784691 1.772525 1.774507 0.000000 5.065477 2.978843 2.899423 2.787749 3.030194 3.616867 2.175111 5.692923 3.118171 4.808427 1.091800 3.486511 5.567962 6.326925 5.181250 6.704799 5.637853 6.393163 4.173968 2.484105 5.606708 6.743696 2.936540 4.115439 2.555657 5.421160 4.716463 5.531540 0.000000 5.348613 3.490107 4.084781 2.713386 3.397681 5.076117 2.159508 6.194331 4.797629 6.308483 1.092986 2.799350 5.887122 6.272414 5.721435 6.497154 5.968520 6.355713 5.445987 3.067334 6.409222 7.165785 4.710024 5.787372 4.102125 6.743440 6.260513 7.116415 1.779572 0.000000 6.202482 4.265171 4.219377 3.411893 4.542602 5.143215 2.137413 6.593066 4.658652 6.109625 1.093239 2.761818 6.071763 6.597483 5.494109 6.607155 5.506484 6.089218 5.821792 2.520784 6.629239 7.648102 4.170879 5.635605 4.229058 6.679215 5.766993 6.902826 1.766875 1.775151 0.000000 4.901735 4.113373 4.520409 2.578670 5.174888 5.985510 2.156906 4.747860 6.464030 6.551669 3.477033 1.090716 3.615025 3.453966 3.379455 3.051094 2.967353 2.785972 6.522716 2.489443 5.276948 5.559845 6.171276 7.548811 6.344638 6.520166 6.247847 7.622476 4.313372 3.778728 3.770507 0.000000 5.355350 4.198287 4.931449 2.661556 4.775077 6.315634 2.155608 5.776680 6.516675 7.220741 2.762111 1.093396 4.955741 4.818137 4.881243 4.617031 4.684098 4.550377 6.741654 3.062815 6.306389 6.615134 6.311162 7.600542 6.106728 7.348546 7.034996 8.224305 3.780013 2.579998 3.072026 1.779966 0.000000 6.142902 4.816727 4.985892 3.343026 5.621051 6.310636 2.139864 6.118606 6.375669 6.973845 2.807592 1.092951 5.092356 5.163362 4.530399 4.711304 4.007763 4.111923 6.989148 2.487859 6.442270 7.048099 5.885174 7.443825 6.168401 7.206534 6.527372 7.967321 3.789471 3.195125 2.588873 1.772596 1.775196 0.000000 3.355594 4.595549 5.263426 4.154212 5.779923 6.461194 5.144344 2.728522 7.679595 6.652120 6.523556 5.021194 2.152714 1.085066 3.395168 2.151319 3.872089 3.400698 6.517976 5.214779 3.768316 2.628412 7.832767 8.571855 7.774479 5.975659 6.786731 7.647703 6.887248 6.707123 7.270674 4.164744 5.282700 5.914710 0.000000 3.990799 3.708833 2.840336 3.616269 5.150354 3.756502 3.745434 2.705021 4.757512 3.379740 4.932013 4.457706 2.149642 3.394040 1.084093 3.870106 2.153067 3.398741 4.456326 2.912525 2.365824 3.591391 4.506461 5.568738 5.319732 3.078079 2.960498 4.412766 4.889793 5.756950 5.390127 4.048833 5.377945 4.899841 4.289513 0.000000 5.466408 6.038207 6.519386 5.002185 7.291695 7.889154 5.384711 4.672422 8.879047 8.027164 6.846609 4.633952 3.404473 2.148837 3.870334 1.084300 3.397207 2.155008 8.216189 5.420633 5.522692 4.817685 8.749624 9.870651 8.969785 7.510539 7.844964 9.093841 7.496076 7.077384 7.286684 3.561810 4.953248 5.201232 2.474787 4.954397 0.000000 5.880842 5.396517 4.782098 4.568461 6.806229 5.881761 4.071350 4.660451 6.517783 5.619758 5.353684 4.019621 3.404408 3.871245 2.150093 3.398356 1.084248 2.153325 6.699503 3.267046 4.679673 5.405625 5.957188 7.412315 6.950797 5.491231 4.920628 6.606751 5.716501 6.187069 5.412582 3.429173 5.058710 4.011658 4.956308 2.475990 4.296054 0.000000 6.453192 6.368251 6.337914 5.186091 7.729408 7.665898 4.909069 5.389187 8.408053 7.628497 6.323717 4.119795 3.887834 3.399741 3.399849 2.155589 2.153652 1.084169 8.296218 4.600429 5.867530 5.868977 7.981867 9.395817 8.631614 7.329592 7.119953 8.682448 6.992055 6.841493 6.431055 3.148414 4.838434 4.197463 4.295926 4.295492 2.483574 2.483526 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2552,-1.6708,-1.7694;1.1569,.0615,-1.0001;1.5161,-.1844,.5386;-.0238,1.1305,-.9063;2.3104,.4421,-1.8763;2.7911,-.8068,.971;-.0905,2.2507,.0711;-.7709,-2.2761,-.3261;3.7405,.3078,1.3665;2.4412,-1.7468,2.1062;1.1171,3.1607,-.0648;-1.4036,2.9439,-.2243;-1.8427,-1.3407,.1547;-2.9886,-1.1031,-.6137;-1.7138,-.71,1.396;-3.99,-.2564,-.1452;-2.7167,.1373,1.8672;-3.8575,.365,1.0991;3.1936,-1.3678,.1242;-.1171,1.7865,1.0584;-.0798,-2.5358,.4726;-1.1987,-3.1959,-.7291;3.3123,.8988,2.1805;4.6859,-.1221,1.7077;3.9435,.9657,.5194;1.7638,-2.5333,1.7688;1.9682,-1.1964,2.9239;3.3536,-2.2145,2.4847;2.0455,2.6446,.1879;1.1908,3.5504,-1.0833;1.0024,4.0027,.6229;-2.2336,2.2382,-.1719;-1.3812,3.3986,-1.2185;-1.57,3.7316,.5149;-3.0939,-1.5857,-1.5798;-.8236,-.8808,1.9907;-4.8743,-.0816,-.7478;-2.603,.6225,2.8301;-4.6362,1.0261,1.4623; 0.4663175 0.2855045 0.2522881 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= 538 RedAO= T EigKep= 1.56D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65841133934 -1473.65841134 1 1.469346124619e+03 -7.036959524149e+03 2.310769817833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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 5.1384 241.29 0.0014 0.000 75 79 0.10070 76 78 0.52206 77 79 -0.44341 -1473.46957783 2 Singlet-A 5.2257 237.26 0.0591 0.000 75 78 0.36013 77 78 0.55364 77 79 0.10907 77 80 -0.12166 3 Singlet-A 5.6107 220.98 0.1498 0.000 75 78 0.48100 75 80 -0.13400 76 78 0.14987 76 79 -0.23720 77 78 -0.37065 77 80 -0.10719 4 Singlet-A 5.7412 215.95 0.0051 0.000 75 78 0.23969 75 80 0.27442 76 78 0.10848 76 80 0.13150 77 80 0.54789 5 Singlet-A 5.9209 209.40 0.1012 0.000 75 79 0.47443 76 78 0.22208 76 79 0.21995 77 79 0.38903 6 Singlet-A 6.0869 203.69 0.0090 0.000 75 78 0.10754 75 79 0.14546 75 80 0.37874 76 80 0.38329 77 80 -0.34997 77 82 0.12413 7 Singlet-A 6.2195 199.35 0.0848 0.000 75 78 0.14991 75 79 0.10498 75 80 -0.28871 76 78 -0.19649 76 79 0.29321 76 80 0.35404 76 81 0.13992 77 79 -0.16131 77 81 0.17288 77 82 -0.18518 8 Singlet-A 6.2578 198.13 0.1287 0.000 75 79 -0.32531 75 80 0.17937 75 81 0.10289 76 78 0.13718 76 79 0.21222 77 80 -0.16161 77 81 0.47453 9 Singlet-A 6.3433 195.46 0.1303 0.000 75 78 0.14921 75 79 0.16170 76 78 -0.20684 76 79 0.18059 76 80 -0.32798 76 81 0.11161 77 79 -0.20206 77 82 0.39318 77 83 0.10540 10 Singlet-A 6.3515 195.21 0.0378 0.000 75 79 -0.13884 75 80 -0.27549 76 78 0.11993 76 80 0.26425 76 82 -0.12456 77 79 0.13535 77 82 0.49610 PT28153.200S 2022-12-14T21:39:43.000 -88.86142 -77.19408 -19.15786 -19.15556 -19.10198 -10.23940 -10.23774 -10.21182 -10.18926 -10.17606 -10.17556 -10.17542 -10.17499 -10.17462 -10.15805 -10.15796 -10.15729 -10.15565 -7.94814 -6.67520 -5.91179 -5.90819 -5.90218 -4.83783 -4.83682 -4.83569 -1.08794 -1.03718 -0.98442 -0.86645 -0.81033 -0.79431 -0.78641 -0.75018 -0.74511 -0.69461 -0.69225 -0.67267 -0.63113 -0.61049 -0.60683 -0.58640 -0.55675 -0.52773 -0.51621 -0.48724 -0.47919 -0.46635 -0.46136 -0.45980 -0.45290 -0.44085 -0.42586 -0.42353 -0.41507 -0.41321 -0.40532 -0.39880 -0.39176 -0.39103 -0.38935 -0.37945 -0.37336 -0.36819 -0.36373 -0.35605 -0.34843 -0.34537 -0.34109 -0.33855 -0.32923 -0.31290 -0.30959 -0.30612 -0.26642 -0.25960 -0.24988 -0.03200 -0.01802 -0.00643 0.00717 0.01016 0.01758 0.02082 0.02779 0.03460 0.03503 0.03911 0.04347 0.04480 0.05096 0.05544 0.05792 0.06108 0.06515 0.06773 0.06886 0.07143 0.07532 0.08173 0.08460 0.08656 0.09467 0.09589 0.09925 0.10281 0.10539 0.10937 0.11183 0.11451 0.12019 0.12248 0.12431 0.12962 0.13247 0.13567 0.13824 0.14171 0.14725 0.14925 0.15028 0.15394 0.15642 0.16296 0.16510 0.16675 0.17123 0.17199 0.17506 0.17955 0.18274 0.18605 0.18934 0.19248 0.20065 0.20144 0.20250 0.20401 0.20747 0.21154 0.21470 0.21880 0.22309 0.22472 0.22847 0.23150 0.23295 0.23787 0.24188 0.24396 0.24632 0.24728 0.25034 0.25438 0.25818 0.26196 0.26277 0.26515 0.26924 0.27255 0.27605 0.28064 0.28794 0.29128 0.29445 0.29602 0.29865 0.30219 0.30721 0.31078 0.31258 0.32414 0.32744 0.32872 0.33438 0.33712 0.33870 0.34258 0.34771 0.35026 0.35333 0.36305 0.37070 0.37564 0.37869 0.38571 0.39106 0.39858 0.40023 0.41254 0.41563 0.42762 0.43715 0.44883 0.45130 0.46786 0.47071 0.48575 0.49283 0.50233 0.51290 0.52090 0.52625 0.52995 0.54059 0.54865 0.55364 0.56145 0.56533 0.56745 0.57169 0.58196 0.58301 0.58865 0.59199 0.60362 0.60396 0.61652 0.62307 0.62869 0.63476 0.64032 0.64720 0.65778 0.66214 0.66758 0.67477 0.68015 0.68890 0.69350 0.69983 0.70174 0.70905 0.71149 0.71902 0.71970 0.72378 0.72796 0.73339 0.73803 0.73889 0.75029 0.75529 0.75644 0.76205 0.76552 0.76965 0.77954 0.78623 0.79459 0.79779 0.81914 0.82636 0.83190 0.83293 0.84356 0.85444 0.85890 0.86940 0.88692 0.89427 0.90204 0.90867 0.91848 0.92672 0.92933 0.93614 0.95028 0.96105 0.96560 0.98920 0.99168 1.00208 1.00953 1.02351 1.02559 1.04014 1.04419 1.05447 1.05992 1.06984 1.08779 1.09989 1.11478 1.12563 1.12652 1.13743 1.14961 1.15250 1.17009 1.18106 1.19293 1.20418 1.22170 1.23922 1.24739 1.26583 1.27807 1.28124 1.31255 1.33635 1.33999 1.37164 1.38523 1.43159 1.43814 1.45759 1.46524 1.47689 1.47777 1.47984 1.48584 1.49297 1.50846 1.51487 1.52033 1.52874 1.53603 1.54196 1.55216 1.56054 1.56223 1.56986 1.57952 1.58847 1.59329 1.60170 1.60819 1.61725 1.62267 1.62952 1.63369 1.64433 1.65187 1.65434 1.66322 1.66794 1.67710 1.68145 1.68805 1.69339 1.70533 1.72676 1.73355 1.73645 1.75875 1.76189 1.76832 1.77697 1.78293 1.78897 1.80117 1.80959 1.81116 1.82422 1.82859 1.84786 1.85347 1.86085 1.87014 1.88018 1.89216 1.90696 1.91606 1.93374 1.93638 1.94845 1.94959 1.96114 1.96628 1.97474 1.97831 2.00465 2.00819 2.01747 2.02581 2.04557 2.06203 2.07422 2.07968 2.09015 2.09823 2.10651 2.10776 2.13344 2.15413 2.17909 2.19083 2.20588 2.22438 2.24589 2.27166 2.29134 2.30994 2.33102 2.33279 2.36100 2.36999 2.38102 2.39149 2.39825 2.40653 2.42646 2.43964 2.47408 2.48911 2.50021 2.51462 2.52651 2.52820 2.53446 2.53553 2.54756 2.55946 2.57044 2.58938 2.59040 2.60086 2.61123 2.61539 2.62840 2.63966 2.64211 2.65981 2.68004 2.68924 2.69823 2.70950 2.71542 2.72660 2.72801 2.73371 2.74624 2.75462 2.77103 2.78226 2.79683 2.81321 2.82440 2.82960 2.83594 2.84455 2.85185 2.86852 2.87866 2.88785 2.89241 2.89411 2.90935 2.91652 2.91965 2.92965 2.94156 2.95426 2.95698 2.97272 2.98483 2.99582 3.01770 3.02276 3.04874 3.06981 3.08735 3.10736 3.11873 3.14319 3.16243 3.18485 3.18902 3.21844 3.25413 3.30084 3.37473 3.40566 3.41682 3.43311 3.47013 3.53341 3.55585 3.58329 3.63871 3.70956 3.78693 3.79707 3.79873 3.80617 3.81823 3.85004 3.85906 3.86397 3.86437 3.95086 3.96485 3.99936 4.04103 4.14270 4.15290 4.16576 4.18765 4.29483 4.30675 4.31204 4.84781 5.07742 5.09515 5.13811 5.16715 5.18989 5.22871 5.28820 5.47585 5.52184 7.31665 7.96863 14.00131 14.04377 14.12977 17.36013 17.48113 17.50030 23.64612 23.81239 23.82014 23.87731 23.97131 23.97800 23.98068 23.98540 23.99252 23.99853 24.07778 24.09987 24.19507 49.92584 49.94470 49.96434 163.43448 189.16355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005413 -0.012713 -0.151991 -0.015716 -0.254513 0.018022 0.132101 -0.830512 -0.474679 -0.548383 -0.518755 -0.645057 1.432402 -0.968486 -0.250303 -0.190157 -0.302153 -0.239423 0.217861 0.199659 0.249460 0.240777 0.169206 0.170791 0.170966 0.169024 0.172101 0.172611 0.180688 0.180197 0.173347 0.181999 0.167823 0.177085 0.163462 0.177034 0.164141 0.163866 0.163630 -0.00000 -2.4044 -0.8451 7.4516 7.8754 -120.8950 -111.0498 -132.2266 -6.7178 16.9921 4.3711 0.4955 10.3407 -10.8361 -6.7178 16.9921 4.3711 0.3163 13.6778 33.5053 5.8606 0.0405 33.4603 -16.3328 2.8764 4.4228 -15.6246 -3621.6212 -1868.5610 -1324.8446 -149.9335 180.1398 3.4154 17.2004 60.4188 11.4870 -972.1379 -880.1286 -545.5356 41.4504 29.9152 -30.0401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum iprobenfos CONF451 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6584113 RMSD=3.002e-09 PG=C01 [X(C13H21O3P1S1)] 0 0.2140816603 1.5829176621 1.8601572272 0 1.1225266698 -0.1448431879 1.0885991818 0 1.5877357742 0.1446417808 -0.4137515838 0 -0.0747811817 -1.1785687048 0.879746703 0 2.2065809621 -0.5857972846 2.0232605581 0 2.9029658909 0.7479111865 -0.7397988556 0 -0.1039825495 -2.2620615253 -0.1398459441 0 -0.7002525821 2.2645475337 0.3762999696 0 3.8493246296 -0.3769526677 -1.1130692754 0 2.6510541662 1.7354866419 -1.8604005747 0 1.0698991195 -3.2076841017 0.0408669119 0 -1.4499418155 -2.9303595659 0.0445861521 0 -1.7603155782 1.3749227951 -0.206519495 0 -2.9595255811 1.1410884658 0.47696634 0 -1.5653346932 0.7843917198 -1.4588980134 0 -3.948044279 0.3377838 -0.0858551711 0 -2.5552060788 -0.0194506 -2.0244676012 0 -3.7490901014 -0.2434633666 -1.3406069883 0 3.2623213008 1.2684896289 0.1510856617 0 -0.0545745984 -1.7634793221 -1.1093233236 0 0.0478383442 2.533557532 -0.3660242645 0 -1.1313472703 3.1808502942 0.7838659538 0 3.4613521399 -0.92792651 -1.9740604647 0 4.8251304349 0.0395122187 -1.3765815504 0 3.9804138316 -1.0688645933 -0.2791058579 0 1.9719634991 2.5273383765 -1.5393232166 0 2.2196361981 1.2263722193 -2.7264243322 0 3.5973072361 2.1918614969 -2.161863757 0 2.0249588089 -2.7077713135 -0.1322702822 0 1.0671422016 -3.6342647532 1.0471671016 0 0.9803785061 -4.0221084067 -0.6829224567 0 -2.2575351142 -2.2016759174 -0.0358823914 0 -1.5037705329 -3.4195343116 1.0209703141 0 -1.5862797645 -3.6872600645 -0.7319801667 0 -3.116470377 1.5925634582 1.4510852729 0 -0.6341721823 0.9521467925 -1.9880982001 0 -4.8739480957 0.1654666616 0.4514674081 0 -2.3901113214 -0.4738309231 -2.9949702412 0 -4.5178849268 -0.8709215024 -1.7772675383 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2141,1.5829,1.8602;1.1225,-.1448,1.0886;1.5877,.1446,-.4138;-.0748,-1.1786,.8797;2.2066,-.5858,2.0233;2.903,.7479,-.7398;-.104,-2.2621,-.1398;-.7003,2.2645,.3763;3.8493,-.377,-1.1131;2.6511,1.7355,-1.8604;1.0699,-3.2077,.0409;-1.4499,-2.9304,.0446;-1.7603,1.3749,-.2065;-2.9595,1.1411,.477;-1.5653,.7844,-1.4589;-3.948,.3378,-.0859;-2.5552,-.0195,-2.0245;-3.7491,-.2435,-1.3406;3.2623,1.2685,.1511;-.0546,-1.7635,-1.1093;.0478,2.5336,-.366;-1.1313,3.1808,.7839;3.4614,-.9279,-1.9741;4.8251,.0395,-1.3766;3.9804,-1.0689,-.2791;1.972,2.5273,-1.5393;2.2196,1.2264,-2.7264;3.5973,2.1919,-2.1619;2.025,-2.7078,-.1323;1.0671,-3.6343,1.0472;.9804,-4.0221,-.6829;-2.2575,-2.2017,-.0359;-1.5038,-3.4195,1.021;-1.5863,-3.6873,-.732;-3.1165,1.5926,1.4511;-.6342,.9521,-1.9881;-4.8739,.1655,.4515;-2.3901,-.4738,-2.995;-4.5179,-.8709,-1.7773; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF451 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point iprobenfos CONF451 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1015 A 907 A 907 1303 1015 77 77 1783.2214067733 39 39 39 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 -0.0479345043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.098983 0.000000 3.020964 1.599149 0.000000 2.944563 1.595542 2.487566 0.000000 2.949573 1.497734 2.618308 2.619850 0.000000 3.832376 2.703704 1.483264 3.898876 3.146145 0.000000 4.345692 2.737885 2.954515 1.488079 3.581563 4.296699 0.000000 1.871486 3.104039 3.217619 3.535495 4.391654 4.065593 4.594794 0.000000 5.088827 3.512356 2.424024 4.473534 3.546659 1.516656 4.486584 5.467577 0.000000 4.450243 3.816888 2.398797 4.840486 4.546289 1.514765 5.150818 4.063741 2.541015 0.000000 5.195393 3.237516 3.422415 2.476151 3.477962 4.429030 1.518176 5.761187 4.131563 5.527188 0.000000 5.141492 3.932767 4.346630 2.378514 4.773079 5.752629 1.514016 5.259195 5.995188 6.497481 2.535058 0.000000 2.865774 3.506822 3.572952 3.246740 4.955059 4.735370 3.996941 1.501614 5.946340 4.724988 5.391809 4.323753 0.000000 3.490016 4.323293 4.739607 3.723546 5.662316 6.000326 4.485088 2.525195 7.154936 6.106979 5.944600 4.363770 1.399977 0.000000 3.849688 3.818091 3.382819 3.397679 5.313209 4.525941 3.627165 2.511410 5.548590 4.340935 5.013025 4.009134 1.398283 2.412172 0.000000 4.760317 5.227137 5.548845 4.270115 6.571209 6.894359 4.641004 3.804492 7.897150 6.975004 6.145418 4.115616 2.424123 1.392564 2.786038 0.000000 5.032579 4.820023 4.448067 3.991306 6.275306 5.659581 3.819633 3.797524 6.478925 5.496532 5.250888 3.738447 2.425090 2.787023 1.394947 2.413676 0.000000 5.411773 5.444577 5.430598 4.393739 6.848563 6.752306 4.336286 4.305032 7.602993 6.719247 5.823893 3.797928 2.803668 2.417430 2.416457 1.397080 1.393989 0.000000 3.508783 2.730414 2.094352 4.201820 2.838663 1.092618 4.886863 4.092047 2.156419 2.153558 4.985478 6.312456 5.036476 6.231678 5.112011 7.274045 6.343142 7.326052 0.000000 4.482004 2.972611 2.611882 2.073386 4.038916 3.897522 1.091289 4.341541 4.142813 4.486347 2.161737 2.154105 3.684315 4.403586 2.982657 4.541134 3.183125 4.001673 4.667255 0.000000 2.426363 3.231828 2.842619 3.917507 4.483216 3.388214 4.803350 1.087682 4.845662 3.105931 5.845684 5.680347 2.153438 3.419626 2.618450 4.568041 4.005512 4.803990 3.492950 4.362053 0.000000 2.349887 4.029026 4.248089 4.486653 5.183194 4.951407 5.615515 1.091588 6.408074 4.836092 6.797860 6.164002 2.153564 2.756275 3.310793 4.095513 4.489548 4.805402 4.833411 5.402777 1.769665 0.000000 5.616968 3.932329 2.663720 4.550964 4.203579 2.154908 4.225621 5.747612 1.093344 2.786265 3.869919 5.674987 5.974373 7.177467 5.335261 7.750258 6.084969 7.270504 3.062695 3.715866 5.120520 6.751377 0.000000 5.841263 4.452008 3.379174 5.530269 4.336674 2.145236 5.578791 6.209125 1.093197 2.799467 5.162868 7.086352 6.820591 8.077746 6.434257 8.872628 7.408954 8.578964 2.507294 5.209004 5.483066 7.072140 1.775615 0.000000 5.078745 3.300296 2.686193 4.218955 2.946308 2.161899 4.257394 5.783583 1.091523 3.483113 3.626021 5.749670 6.239659 7.322452 5.965048 8.054592 6.845574 7.845591 2.482730 4.177665 5.333868 6.732020 1.778246 1.773837 0.000000 3.941896 3.842925 2.663041 4.875942 4.736947 2.161566 5.404298 3.298395 3.484406 1.091460 6.016744 6.633602 4.127267 5.505152 3.944212 6.477130 5.216969 6.359818 2.471276 4.764753 2.253647 3.931262 3.787629 3.788974 4.307516 0.000000 5.018576 4.199796 2.630189 4.904341 5.083664 2.154657 4.925318 4.385254 2.798115 1.093305 5.351696 6.198606 4.712961 6.090378 4.015965 6.767753 4.984369 6.301317 3.060887 4.089775 3.463658 5.231750 2.597867 3.165330 3.789171 1.778500 0.000000 5.290905 4.706404 3.359372 5.839129 5.211984 2.142282 6.133965 4.991651 2.786088 1.092956 6.355699 7.521987 5.761500 7.145600 5.397037 8.042372 6.539281 7.782983 2.512880 5.485326 3.992559 5.658233 3.128391 2.599389 3.784691 1.772525 1.774507 0.000000 5.065477 2.978843 2.899423 2.787749 3.030194 3.616867 2.175111 5.692923 3.118171 4.808427 1.091800 3.486511 5.567962 6.326925 5.181250 6.704799 5.637853 6.393163 4.173968 2.484105 5.606708 6.743696 2.936540 4.115439 2.555657 5.421160 4.716463 5.531540 0.000000 5.348613 3.490107 4.084781 2.713386 3.397681 5.076117 2.159508 6.194331 4.797629 6.308483 1.092986 2.799350 5.887122 6.272414 5.721435 6.497154 5.968520 6.355713 5.445987 3.067334 6.409222 7.165785 4.710024 5.787372 4.102125 6.743440 6.260513 7.116415 1.779572 0.000000 6.202482 4.265171 4.219377 3.411893 4.542602 5.143215 2.137413 6.593066 4.658652 6.109625 1.093239 2.761818 6.071763 6.597483 5.494109 6.607155 5.506484 6.089218 5.821792 2.520784 6.629239 7.648102 4.170879 5.635605 4.229058 6.679215 5.766993 6.902826 1.766875 1.775151 0.000000 4.901735 4.113373 4.520409 2.578670 5.174888 5.985510 2.156906 4.747860 6.464030 6.551669 3.477033 1.090716 3.615025 3.453966 3.379455 3.051094 2.967353 2.785972 6.522716 2.489443 5.276948 5.559845 6.171276 7.548811 6.344638 6.520166 6.247847 7.622476 4.313372 3.778728 3.770507 0.000000 5.355350 4.198287 4.931449 2.661556 4.775077 6.315634 2.155608 5.776680 6.516675 7.220741 2.762111 1.093396 4.955741 4.818137 4.881243 4.617031 4.684098 4.550377 6.741654 3.062815 6.306389 6.615134 6.311162 7.600542 6.106728 7.348546 7.034996 8.224305 3.780013 2.579998 3.072026 1.779966 0.000000 6.142902 4.816727 4.985892 3.343026 5.621051 6.310636 2.139864 6.118606 6.375669 6.973845 2.807592 1.092951 5.092356 5.163362 4.530399 4.711304 4.007763 4.111923 6.989148 2.487859 6.442270 7.048099 5.885174 7.443825 6.168401 7.206534 6.527372 7.967321 3.789471 3.195125 2.588873 1.772596 1.775196 0.000000 3.355594 4.595549 5.263426 4.154212 5.779923 6.461194 5.144344 2.728522 7.679595 6.652120 6.523556 5.021194 2.152714 1.085066 3.395168 2.151319 3.872089 3.400698 6.517976 5.214779 3.768316 2.628412 7.832767 8.571855 7.774479 5.975659 6.786731 7.647703 6.887248 6.707123 7.270674 4.164744 5.282700 5.914710 0.000000 3.990799 3.708833 2.840336 3.616269 5.150354 3.756502 3.745434 2.705021 4.757512 3.379740 4.932013 4.457706 2.149642 3.394040 1.084093 3.870106 2.153067 3.398741 4.456326 2.912525 2.365824 3.591391 4.506461 5.568738 5.319732 3.078079 2.960498 4.412766 4.889793 5.756950 5.390127 4.048833 5.377945 4.899841 4.289513 0.000000 5.466408 6.038207 6.519386 5.002185 7.291695 7.889154 5.384711 4.672422 8.879047 8.027164 6.846609 4.633952 3.404473 2.148837 3.870334 1.084300 3.397207 2.155008 8.216189 5.420633 5.522692 4.817685 8.749624 9.870651 8.969785 7.510539 7.844964 9.093841 7.496076 7.077384 7.286684 3.561810 4.953248 5.201232 2.474787 4.954397 0.000000 5.880842 5.396517 4.782098 4.568461 6.806229 5.881761 4.071350 4.660451 6.517783 5.619758 5.353684 4.019621 3.404408 3.871245 2.150093 3.398356 1.084248 2.153325 6.699503 3.267046 4.679673 5.405625 5.957188 7.412315 6.950797 5.491231 4.920628 6.606751 5.716501 6.187069 5.412582 3.429173 5.058710 4.011658 4.956308 2.475990 4.296054 0.000000 6.453192 6.368251 6.337914 5.186091 7.729408 7.665898 4.909069 5.389187 8.408053 7.628497 6.323717 4.119795 3.887834 3.399741 3.399849 2.155589 2.153652 1.084169 8.296218 4.600429 5.867530 5.868977 7.981867 9.395817 8.631614 7.329592 7.119953 8.682448 6.992055 6.841493 6.431055 3.148414 4.838434 4.197463 4.295926 4.295492 2.483574 2.483526 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2552,-1.6708,-1.7694;1.1569,.0615,-1.0001;1.5161,-.1844,.5386;-.0238,1.1305,-.9063;2.3104,.4421,-1.8763;2.7911,-.8068,.971;-.0905,2.2507,.0711;-.7709,-2.2761,-.3261;3.7405,.3078,1.3665;2.4412,-1.7468,2.1062;1.1171,3.1607,-.0648;-1.4036,2.9439,-.2243;-1.8427,-1.3407,.1547;-2.9886,-1.1031,-.6137;-1.7138,-.71,1.396;-3.99,-.2564,-.1452;-2.7167,.1373,1.8672;-3.8575,.365,1.0991;3.1936,-1.3678,.1242;-.1171,1.7865,1.0584;-.0798,-2.5358,.4726;-1.1987,-3.1959,-.7291;3.3123,.8988,2.1805;4.6859,-.1221,1.7077;3.9435,.9657,.5194;1.7638,-2.5333,1.7688;1.9682,-1.1964,2.9239;3.3536,-2.2145,2.4847;2.0455,2.6446,.1879;1.1908,3.5504,-1.0833;1.0024,4.0027,.6229;-2.2336,2.2382,-.1719;-1.3812,3.3986,-1.2185;-1.57,3.7316,.5149;-3.0939,-1.5857,-1.5798;-.8236,-.8808,1.9907;-4.8743,-.0816,-.7478;-2.603,.6225,2.8301;-4.6362,1.0261,1.4623; 0.4663175 0.2855045 0.2522881 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= 907 RedAO= T EigKep= 1.45D-06 NBF= 907 NBsUse= 906 1.00D-06 EigRej= 9.18D-07 NBFU= 906 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= 1009 1009 1009 1009 1009 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66402863847 -1473.74501643724 -0.080987798772 -1473.74402400981 0.000992427438 -1473.74667177473 -0.002647764922 -1473.74671025207 -0.000038477342 -1473.74671976536 -0.000009513290 -1473.74672052493 -0.000000759566 -1473.74672058876 -0.000000063835 -1473.74672059673 -0.000000007970 -1473.74672059710 -0.000000000370 -1473.74672059711 -0.000000000013 -1473.74672060 11 1.469055968126e+03 -7.037292742233e+03 2.311304883151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244638440 LenY= 4243607200 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. PT25022.600S 2022-12-14T21:57:09.000 -88.85909 -77.17684 -19.15576 -19.15347 -19.09835 -10.23705 -10.23566 -10.20941 -10.18785 -10.17456 -10.17405 -10.17391 -10.17346 -10.17315 -10.15649 -10.15627 -10.15572 -10.15408 -7.94487 -6.65401 -5.90805 -5.90490 -5.89982 -4.81711 -4.81619 -4.81456 -1.07975 -1.03140 -0.97571 -0.86449 -0.80671 -0.79183 -0.78435 -0.74866 -0.74186 -0.69362 -0.69136 -0.66900 -0.62704 -0.60903 -0.60401 -0.58463 -0.55425 -0.52472 -0.51445 -0.48390 -0.47617 -0.46433 -0.46022 -0.45799 -0.45069 -0.43946 -0.42442 -0.42224 -0.41341 -0.41028 -0.40354 -0.39758 -0.39056 -0.39039 -0.38870 -0.37825 -0.37242 -0.36740 -0.36301 -0.35491 -0.34718 -0.34375 -0.33976 -0.33703 -0.32812 -0.31145 -0.30853 -0.30459 -0.26584 -0.25925 -0.24925 -0.03221 -0.01829 -0.00585 0.00583 0.00996 0.01634 0.01987 0.02714 0.03296 0.03343 0.03817 0.04178 0.04278 0.04995 0.05426 0.05649 0.05937 0.06264 0.06582 0.06717 0.06911 0.07353 0.08025 0.08313 0.08532 0.09228 0.09484 0.09677 0.10138 0.10251 0.10722 0.11056 0.11255 0.11832 0.11970 0.12149 0.12821 0.13044 0.13309 0.13559 0.13795 0.14460 0.14642 0.14814 0.15068 0.15364 0.15928 0.16148 0.16249 0.16678 0.16842 0.17128 0.17373 0.17887 0.18054 0.18508 0.18718 0.19459 0.19578 0.19859 0.19909 0.20119 0.20584 0.20750 0.21193 0.21206 0.21422 0.21934 0.22253 0.22426 0.22878 0.23446 0.23731 0.23857 0.24027 0.24479 0.24600 0.25055 0.25430 0.25486 0.25681 0.25962 0.26112 0.26791 0.26992 0.27327 0.27896 0.28002 0.28394 0.28773 0.29101 0.29543 0.29659 0.29844 0.30382 0.30734 0.30900 0.31183 0.31651 0.31814 0.32187 0.32550 0.32720 0.33209 0.33496 0.33923 0.34493 0.34713 0.35663 0.36183 0.36327 0.37132 0.37512 0.37933 0.38467 0.38731 0.39009 0.39235 0.39682 0.40369 0.40605 0.41053 0.41125 0.41746 0.42289 0.42580 0.43230 0.44048 0.44385 0.45174 0.45275 0.46045 0.46418 0.46978 0.47195 0.47547 0.48102 0.48228 0.49134 0.49218 0.49738 0.50023 0.50260 0.51057 0.51844 0.52288 0.52554 0.52661 0.53740 0.53821 0.54057 0.54859 0.55165 0.55704 0.56039 0.56443 0.56864 0.57085 0.57760 0.58016 0.58267 0.58627 0.58872 0.59424 0.59722 0.60117 0.60600 0.60861 0.61441 0.61626 0.61806 0.62410 0.63028 0.63042 0.63175 0.63744 0.64867 0.65309 0.65591 0.66054 0.66738 0.67330 0.67525 0.68370 0.68473 0.69062 0.69170 0.70274 0.70428 0.70927 0.71259 0.71689 0.72232 0.72311 0.72712 0.73275 0.73551 0.74271 0.74477 0.75915 0.76103 0.76826 0.77076 0.77196 0.77853 0.78719 0.79368 0.79656 0.79854 0.81152 0.81535 0.82750 0.83055 0.83306 0.84319 0.84738 0.85612 0.85809 0.86678 0.87572 0.87770 0.88550 0.89383 0.89658 0.90099 0.90903 0.91651 0.92342 0.92782 0.93153 0.93590 0.94937 0.95117 0.96338 0.96772 0.97726 0.97781 0.98786 0.99027 0.99745 1.01771 1.02055 1.02205 1.02651 1.03623 1.04005 1.04726 1.05277 1.05943 1.06366 1.06596 1.06992 1.07725 1.08424 1.08648 1.09073 1.09615 1.09847 1.10045 1.10746 1.11716 1.12095 1.12308 1.13116 1.13228 1.14517 1.14750 1.15570 1.15656 1.16283 1.17017 1.17366 1.17543 1.18261 1.18437 1.18977 1.19258 1.19853 1.20127 1.21035 1.21437 1.21973 1.22148 1.22340 1.22971 1.23472 1.23777 1.24744 1.25231 1.25536 1.25830 1.26718 1.27317 1.27942 1.28473 1.28635 1.28802 1.29932 1.30185 1.30524 1.30910 1.31623 1.32465 1.32898 1.33147 1.33929 1.34317 1.34814 1.35334 1.36022 1.36440 1.36822 1.37043 1.37257 1.38069 1.38707 1.39407 1.39666 1.40827 1.41019 1.41194 1.41934 1.42241 1.42929 1.43266 1.43527 1.43932 1.44696 1.45728 1.45828 1.46102 1.47048 1.47252 1.47446 1.48406 1.49047 1.49739 1.50352 1.51134 1.51823 1.52144 1.52832 1.53115 1.53662 1.54489 1.55051 1.55385 1.56502 1.56700 1.57097 1.57931 1.59044 1.60502 1.61382 1.61709 1.62503 1.63607 1.64354 1.65192 1.65570 1.66846 1.68941 1.69500 1.69623 1.70824 1.71300 1.72889 1.73590 1.74014 1.74264 1.75305 1.76027 1.76493 1.77890 1.78722 1.79142 1.79336 1.81851 1.82818 1.84632 1.85558 1.86419 1.87975 1.88809 1.89293 1.90584 1.92957 1.94296 1.94809 1.95641 1.96072 1.96810 1.97846 1.98590 1.99212 1.99387 1.99997 2.00897 2.01860 2.02361 2.03276 2.03725 2.05013 2.05594 2.06383 2.07514 2.08686 2.08909 2.09311 2.10030 2.10553 2.12147 2.13448 2.14201 2.14669 2.15585 2.16803 2.18183 2.19399 2.20296 2.20933 2.21469 2.23475 2.25817 2.25856 2.28025 2.28853 2.29974 2.30490 2.32128 2.32827 2.33684 2.35834 2.38037 2.38461 2.38590 2.39998 2.41690 2.42709 2.44091 2.44735 2.46055 2.48126 2.49388 2.49719 2.52514 2.53492 2.55208 2.58129 2.59663 2.62262 2.63660 2.68217 2.71132 2.72469 2.74228 2.76478 2.78198 2.79750 2.80003 2.80843 2.82118 2.82174 2.83259 2.83845 2.84290 2.85097 2.86023 2.86952 2.88044 2.88182 2.89600 2.90514 2.91264 2.92396 2.93152 2.94213 2.94894 2.95202 2.96911 2.97685 2.98090 2.98286 2.98564 3.01202 3.02161 3.04299 3.05067 3.05348 3.05758 3.07178 3.08487 3.09422 3.10205 3.10640 3.11758 3.12075 3.13043 3.13645 3.15067 3.15992 3.16243 3.17570 3.17935 3.18806 3.19333 3.20425 3.23109 3.23617 3.24014 3.24712 3.25552 3.26791 3.27396 3.27675 3.28827 3.29379 3.30141 3.30512 3.31454 3.31721 3.33521 3.34647 3.35797 3.36088 3.37125 3.38101 3.39922 3.40111 3.40859 3.41717 3.42080 3.43453 3.43891 3.44252 3.45300 3.45506 3.47893 3.48537 3.49163 3.52921 3.54378 3.55105 3.55911 3.56687 3.57782 3.58217 3.58911 3.59959 3.60379 3.63245 3.64695 3.65723 3.66075 3.66591 3.67980 3.69147 3.69593 3.70203 3.70941 3.72266 3.73531 3.73875 3.74695 3.77216 3.77419 3.78697 3.79770 3.80989 3.82636 3.82842 3.83284 3.84420 3.87319 3.87688 3.90174 3.91821 3.92507 3.92879 3.93744 3.95486 3.97603 3.98295 4.01279 4.04155 4.05723 4.08755 4.10974 4.13279 4.14191 4.17813 4.18018 4.19046 4.19847 4.20482 4.22413 4.22987 4.25021 4.27395 4.28721 4.29975 4.31004 4.32102 4.32660 4.33039 4.33224 4.33703 4.34040 4.34640 4.34993 4.35922 4.36167 4.36865 4.38402 4.39261 4.39880 4.40428 4.41305 4.42274 4.42778 4.44579 4.46304 4.46956 4.47983 4.48969 4.49747 4.52163 4.52825 4.54076 4.54625 4.55619 4.55855 4.56059 4.56740 4.57479 4.57953 4.58303 4.58432 4.59135 4.60504 4.61219 4.62448 4.63286 4.64392 4.66436 4.68124 4.68870 4.72157 4.72421 4.75106 4.75816 4.77782 4.78146 4.78831 4.79584 4.80837 4.82838 4.84208 4.85827 4.86799 4.88322 4.90509 4.93480 4.97347 5.02009 5.02260 5.06445 5.08101 5.10079 5.11537 5.14086 5.17142 5.20769 5.23344 5.24873 5.25553 5.28471 5.29971 5.32303 5.33161 5.35508 5.37352 5.38385 5.42641 5.46725 5.50488 5.51720 5.52264 5.53821 5.54416 5.57032 5.61622 5.62600 5.68498 5.68931 5.71712 5.73863 5.76252 5.78792 5.79064 5.79722 5.79816 5.80179 5.80818 5.81645 5.82166 5.83353 5.84417 5.85480 5.86891 5.91084 5.91505 5.95734 5.97008 5.97655 6.00719 6.07947 6.23786 6.26690 6.32193 6.36948 6.49458 6.64149 7.11850 7.12609 7.15808 7.17670 7.18322 7.19204 7.20351 7.23601 7.25119 7.25781 7.29182 7.29939 7.30834 7.31473 7.32746 7.33273 7.35314 7.35746 7.37027 7.39605 7.45385 7.46317 7.46928 7.50191 7.50893 7.52115 7.52845 7.53481 7.57063 7.63859 7.64954 7.70018 7.70255 7.73711 7.78426 7.80293 7.80840 7.87153 7.90607 7.91413 7.92547 7.94302 7.96030 7.97329 7.97985 7.99662 8.00269 8.10259 8.12924 8.13358 8.17057 8.17689 8.24195 8.29932 8.31406 8.32370 8.34898 8.36206 8.41691 8.45766 8.48582 8.48983 8.51502 8.52722 8.57190 8.64941 9.39000 14.21636 14.27315 14.30927 14.39058 14.40360 14.44513 14.46366 14.48050 14.50791 14.51510 14.53652 14.54800 14.63216 14.75825 14.86546 14.89707 14.92597 15.10625 17.52171 17.84791 17.92731 23.96881 24.23221 24.24591 24.38098 24.43866 24.44585 24.55934 24.56181 24.95261 24.98996 25.37268 25.40793 25.79151 50.15648 50.20606 50.23994 164.45558 189.40322 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.663210 1.222658 -0.410156 -0.533300 -0.489099 0.259272 0.340004 -0.725602 -0.529249 -0.599833 -0.530304 -0.676932 1.673293 -0.600121 -0.417636 -0.329813 -0.385438 -0.350751 0.181191 0.187952 0.231445 0.182604 0.175402 0.168716 0.162658 0.166684 0.176631 0.170383 0.198180 0.180636 0.177022 0.240545 0.170237 0.175861 0.154645 0.188655 0.154558 0.148998 0.153216 -0.00000 -2.5045 -0.8657 7.3513 7.8143 -120.8096 -110.9018 -131.4785 -6.6073 16.8225 4.2126 0.2537 10.1615 -10.4152 -6.6073 16.8225 4.2126 1.2994 12.2629 31.6171 5.8099 -0.0941 32.3590 -15.5774 2.8879 3.6332 -15.1798 -3624.4695 -1870.7913 -1320.5891 -146.2461 173.5339 3.3845 16.2113 58.4578 11.0412 -971.4831 -878.0151 -544.6948 40.2695 28.7064 -29.1385 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2022-12-14T00:00:00.000 0 Single Point iprobenfos CONF451 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7467206 RMSD=8.143e-09 Dipole=-0.7848625,0.466322,-2.9357019 Quadrupole=2.0223321,7.0337733,-9.0561054,5.2533533,-11.6103128,4.3263754 PG=C01 [X(C13H21O3P1S1)] 0 0.2140816603 1.5829176621 1.8601572272 0 1.1225266698 -0.1448431879 1.0885991818 0 1.5877357742 0.1446417808 -0.4137515838 0 -0.0747811817 -1.1785687048 0.879746703 0 2.2065809621 -0.5857972846 2.0232605581 0 2.9029658909 0.7479111865 -0.7397988556 0 -0.1039825495 -2.2620615253 -0.1398459441 0 -0.7002525821 2.2645475337 0.3762999696 0 3.8493246296 -0.3769526677 -1.1130692754 0 2.6510541662 1.7354866419 -1.8604005747 0 1.0698991195 -3.2076841017 0.0408669119 0 -1.4499418155 -2.9303595659 0.0445861521 0 -1.7603155782 1.3749227951 -0.206519495 0 -2.9595255811 1.1410884658 0.47696634 0 -1.5653346932 0.7843917198 -1.4588980134 0 -3.948044279 0.3377838 -0.0858551711 0 -2.5552060788 -0.0194506 -2.0244676012 0 -3.7490901014 -0.2434633666 -1.3406069883 0 3.2623213008 1.2684896289 0.1510856617 0 -0.0545745984 -1.7634793221 -1.1093233236 0 0.0478383442 2.533557532 -0.3660242645 0 -1.1313472703 3.1808502942 0.7838659538 0 3.4613521399 -0.92792651 -1.9740604647 0 4.8251304349 0.0395122187 -1.3765815504 0 3.9804138316 -1.0688645933 -0.2791058579 0 1.9719634991 2.5273383765 -1.5393232166 0 2.2196361981 1.2263722193 -2.7264243322 0 3.5973072361 2.1918614969 -2.161863757 0 2.0249588089 -2.7077713135 -0.1322702822 0 1.0671422016 -3.6342647532 1.0471671016 0 0.9803785061 -4.0221084067 -0.6829224567 0 -2.2575351142 -2.2016759174 -0.0358823914 0 -1.5037705329 -3.4195343116 1.0209703141 0 -1.5862797645 -3.6872600645 -0.7319801667 0 -3.116470377 1.5925634582 1.4510852729 0 -0.6341721823 0.9521467925 -1.9880982001 0 -4.8739480957 0.1654666616 0.4514674081 0 -2.3901113214 -0.4738309231 -2.9949702412 0 -4.5178849268 -0.8709215024 -1.7772675383