Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization metazachlor CONF41 water EM64L-G16RevC.01 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 73 73 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClN3O)] C1[X(C14H16ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 261.6222999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8331,-2.9239,.3502;-.0102,-2.7322,-.0998;-.2063,-.5057,-.4648;-2.4737,-.137,.2548;-2.7413,-.9183,1.3018;.3835,.795,-.4872;-1.6111,-.5917,-.8031;.8019,1.3052,-1.7252;.4885,1.5409,.6892;.4936,-1.627,-.1544;1.3118,2.5955,-1.7697;1.0102,2.832,.6004;.7248,.4758,-2.9712;.0912,1.0206,2.0385;1.4094,3.3579,-.6137;-2.9834,1.1033,.3943;1.9708,-1.39,.1125;-3.6437,1.1263,1.5974;-3.4542,-.1653,2.117;-1.8672,-1.6155,-1.0567;-1.8128,.0302,-1.6728;1.6395,3.0052,-2.717;1.1001,3.4256,1.5021;1.227,.9781,-3.7962;1.1958,-.4996,-2.8398;-.3054,.2936,-3.2829;-.2506,-.0107,2.0258;.9345,1.0789,2.7281;-.7087,1.6275,2.4653;1.8057,4.3638,-.6624;-2.8495,1.8581,-.364;2.4392,-.8645,-.7189;2.1075,-.7862,1.0093;-4.1857,1.948,2.034;-3.8186,-.5683,3.0494; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4369936/Gau-829.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4369936/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor #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 metazachlor CONF41 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.7757 1.2158 1.4283 1.4474 1.3578 1.3335 1.4387 1.3483 1.3191 1.4029 1.3968 1.0854 1.0881 1.3881 1.4988 1.3953 1.4998 1.5197 1.3882 1.0828 1.382 1.0833 1.0887 1.0911 1.0916 1.0865 1.0909 1.091 1.0823 1.3725 1.0783 1.0894 1.0898 1.405 1.0769 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 116.8198 122.8718 120.3069 120.8304 112.4465 126.4082 105.0264 117.9123 120.2779 121.7705 113.0348 109.8527 109.4386 109.1725 107.2162 107.9744 118.4203 121.1325 120.4395 117.9482 123.5342 118.5107 123.1859 122.4574 114.3555 120.6361 119.403 119.9603 121.0624 119.0205 119.9171 110.5424 111.8638 112.2259 107.7347 107.2167 107.0131 113.7141 110.2024 110.682 107.5348 107.5752 106.8412 120.151 119.9141 119.9334 106.738 121.6147 131.6428 111.1519 108.0603 107.9118 111.0474 110.6668 107.8682 104.1187 127.6063 128.2741 111.6606 120.2154 128.1223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -82.2474 95.5129 97.2984 -84.9413 -75.5272 162.2688 43.8869 104.9147 -17.2893 -135.6712 178.0307 -2.3606 -2.4388 177.1699 174.8914 0.9372 -78.7285 43.8554 160.5848 94.3244 -143.0917 -26.3624 -1.0415 179.6441 -174.5893 6.0963 -0.4685 179.0976 176.6716 -4.33 -1.0533 177.9451 -176.7927 4.1752 0.8793 -178.1528 0.2721 -179.9994 -178.7335 0.9949 -171.4979 -51.4403 68.8602 7.4804 127.5381 -112.1614 0.0756 -179.9592 179.1574 -0.8774 2.3756 123.1916 -118.8459 -176.6513 -55.8353 62.1272 5.2387 125.5742 -114.6552 -174.3732 -54.0376 65.7329 0.6553 -179.7943 -179.0717 0.4787 -0.8359 179.6138 179.1992 -0.3511 0.6793 -179.0034 179.898 0.2153 -0.1353 -179.6587 179.5445 0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 541 A 522 A 829 541 1604.9696607382 35 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= 522 RedAO= T EigKep= 1.02D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.34D-07 NBFU= 520 Berny optimization. local minimum Step number 35 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00145 0.00198 0.00789 0.01181 0.01285 0.01586 0.01625 0.01636 0.02050 0.02142 0.02175 0.02220 0.02234 0.02267 0.02285 0.02296 0.02395 0.02494 0.03145 0.04230 0.05128 0.05462 0.05740 0.05931 0.06952 0.07039 0.07137 0.07209 0.07262 0.07436 0.10067 0.10710 0.13727 0.14809 0.15214 0.15846 0.15948 0.15979 0.15997 0.16000 0.16002 0.16024 0.16025 0.16045 0.16285 0.16578 0.18099 0.20858 0.22127 0.22309 0.22995 0.23589 0.24358 0.24782 0.24971 0.25106 0.25240 0.25626 0.26727 0.28165 0.30564 0.32197 0.32950 0.33920 0.34517 0.34564 0.34719 0.34762 0.34891 0.34942 0.35019 0.35319 0.35475 0.35620 0.35688 0.35740 0.36109 0.36177 0.36306 0.36404 0.37059 0.39694 0.40116 0.40576 0.41931 0.43098 0.45263 0.46765 0.47217 0.47769 0.48569 0.50650 0.52277 0.53580 0.56665 0.58103 0.63533 0.96266 -1.37582788e-07 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 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 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 3.41293 2.32155 2.73158 2.76407 2.57690 2.56337 2.74222 2.56835 2.51844 2.66026 2.65340 2.05199 2.05551 2.63818 2.84732 2.64699 2.84856 2.89017 2.63435 2.04927 2.62737 2.04974 2.06154 2.06714 2.06741 2.05954 2.06319 2.06702 2.04922 2.60790 2.03803 2.05679 2.05546 2.66654 2.03716 2.04115 2.04788 2.14273 2.09161 2.11245 1.95717 2.20979 1.82762 2.05967 2.09043 2.13287 1.97658 1.90003 1.90510 1.90255 1.86775 1.91104 2.06152 2.11312 2.10837 2.05477 2.14088 2.08754 2.14937 2.14457 1.98918 2.10623 2.08085 2.09606 2.11224 2.07612 2.09482 1.92908 1.94134 1.95072 1.89045 1.88312 1.86644 1.96510 1.92257 1.93187 1.89130 1.87349 1.87652 2.09859 2.09199 2.09255 1.86520 2.11333 2.30465 1.96071 1.87043 1.86596 1.92632 1.93352 1.90441 1.82436 2.22327 2.23556 1.95033 2.09154 2.24129 -1.45497 1.66432 1.63931 -1.52459 -1.32693 2.83696 0.75179 1.86052 -0.25877 -2.34394 3.13766 -0.01533 -0.05239 3.07781 3.06641 0.01221 -1.36582 0.75204 2.81727 1.67487 -2.49044 -0.42522 -0.01442 3.12836 -3.06270 0.08007 -0.00529 3.12930 3.10256 -0.05897 -0.01615 3.10550 -3.10759 0.03375 0.01073 -3.13111 0.00652 3.13880 -3.11520 0.01709 -3.03837 -0.93768 1.14716 0.08275 2.18344 -2.01490 0.00444 -3.13478 -3.13692 0.00705 0.49536 2.60858 -1.60164 -2.64649 -0.53326 1.53970 -0.00400 2.08233 -2.08960 -3.13423 -1.04790 1.06336 0.00811 3.13807 -3.12409 0.00586 -0.01379 3.13944 3.12540 -0.00455 0.01018 -3.13083 -3.13278 0.00939 -0.00308 -3.13692 3.13793 0.00409 0.00003 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 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-0.00001 0.00003 -0.00004 0.00001 -0.00015 0.00006 0.00002 0.00003 -0.00001 0.00004 -0.00000 0.00003 -0.00002 0.00000 -0.00005 0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 0.00001 -0.00005 0.00001 0.00009 -0.00008 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00007 -0.00004 -0.00006 -0.00009 0.00010 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00016 -0.00039 -0.00034 -0.00057 -0.00022 -0.00021 -0.00031 -0.00005 -0.00004 -0.00014 0.00052 0.00048 0.00034 0.00029 0.00081 -0.00019 -0.00017 -0.00016 -0.00010 0.00098 0.00099 0.00105 0.00020 -0.00013 -0.00086 -0.00119 0.00011 0.00013 -0.00020 0.00003 0.00004 0.00027 0.00021 0.00019 -0.00003 -0.00005 -0.00003 0.00004 -0.00025 -0.00019 0.00051 0.00052 0.00055 0.00074 0.00075 0.00079 -0.00000 -0.00004 0.00003 -0.00001 0.00009 -0.00004 0.00002 0.00006 -0.00007 -0.00000 -0.00081 -0.00086 -0.00084 -0.00076 -0.00082 -0.00079 0.00000 0.00003 -0.00007 -0.00003 0.00001 -0.00002 0.00005 0.00002 -0.00012 -0.00020 0.00026 0.00018 0.00001 -0.00001 0.00009 0.00007 3.41306 2.32159 2.73162 2.76410 2.57683 2.56333 2.74223 2.56829 2.51845 2.66024 2.65344 2.05199 2.05551 2.63824 2.84739 2.64696 2.84855 2.89022 2.63434 2.04926 2.62742 2.04974 2.06154 2.06711 2.06743 2.05955 2.06322 2.06702 2.04923 2.60796 2.03803 2.05680 2.05545 2.66656 2.03715 2.04115 2.04773 2.14276 2.09172 2.11246 1.95720 2.20983 1.82761 2.05970 2.09038 2.13288 1.97644 1.90009 1.90512 1.90259 1.86774 1.91108 2.06152 2.11315 2.10835 2.05477 2.14083 2.08758 2.14939 2.14457 1.98916 2.10622 2.08087 2.09606 2.11223 2.07614 2.09481 1.92907 1.94139 1.95069 1.89044 1.88310 1.86646 1.96505 1.92258 1.93195 1.89123 1.87352 1.87653 2.09861 2.09198 2.09254 1.86520 2.11335 2.30463 1.96079 1.87039 1.86590 1.92623 1.93362 1.90443 1.82433 2.22328 2.23557 1.95033 2.09157 2.24126 -1.45514 1.66392 1.63897 -1.52516 -1.32715 2.83675 0.75148 1.86048 -0.25880 -2.34408 3.13818 -0.01485 -0.05205 3.07810 3.06721 0.01202 -1.36600 0.75188 2.81717 1.67585 -2.48946 -0.42417 -0.01422 3.12823 -3.06357 0.07888 -0.00518 3.12943 3.10236 -0.05894 -0.01612 3.10577 -3.10738 0.03394 0.01070 -3.13116 0.00649 3.13884 -3.11545 0.01690 -3.03786 -0.93716 1.14772 0.08350 2.18420 -2.01411 0.00444 -3.13482 -3.13689 0.00704 0.49544 2.60854 -1.60162 -2.64643 -0.53333 1.53970 -0.00481 2.08146 -2.09044 -3.13499 -1.04872 1.06256 0.00811 3.13810 -3.12416 0.00583 -0.01378 3.13942 3.12545 -0.00454 0.01006 -3.13104 -3.13252 0.00957 -0.00308 -3.13694 3.13802 0.00415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.001516 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.730453e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.806 1.2285 1.4455 1.4627 1.3636 1.3565 1.4511 1.3591 1.3327 1.4078 1.4041 1.0859 1.0877 1.3961 1.5067 1.4007 1.5074 1.5294 1.394 1.0844 1.3903 1.0847 1.0909 1.0939 1.094 1.0899 1.0918 1.0938 1.0844 1.38 1.0785 1.0884 1.0877 1.4111 1.078 1.0801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 117.3346 122.7696 119.8406 121.0347 112.1374 126.6115 104.7147 118.0102 119.7727 122.2042 113.2499 108.8634 109.1542 109.0083 107.0142 109.4944 118.1165 121.0728 120.8007 117.7296 122.6632 119.6072 123.1501 122.8747 113.9718 120.6784 119.2241 120.0954 121.0226 118.9528 120.0244 110.5279 111.2304 111.7679 108.3151 107.8947 106.9394 112.5919 110.1554 110.6878 108.3636 107.3432 107.517 120.2403 119.862 119.8943 106.8683 121.085 132.0466 112.3406 107.1676 106.9119 110.37 110.7828 109.1148 104.5279 127.3842 128.088 111.7457 119.8367 128.4162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 -83.3638 95.3583 93.9254 -87.3525 -76.0276 162.5461 43.0742 106.6001 -14.8262 -134.2981 179.7748 -0.8783 -3.0015 176.3455 175.6922 0.6996 -78.2559 43.0889 161.4177 95.9632 -142.6919 -24.3631 -0.8263 179.2417 -175.48 4.5879 -0.3031 179.2956 177.7635 -3.3786 -0.9256 177.9323 -178.052 1.9339 0.6147 -179.3995 0.3734 179.8402 -178.4878 0.9791 -174.086 -53.7252 65.7275 4.7413 125.1021 -115.4453 0.2542 -179.6097 -179.7321 0.404 28.3819 149.4606 -91.7673 -151.6325 -30.5538 88.2183 -0.2292 119.3086 -119.7252 -179.5782 -60.0404 60.9258 0.4648 179.7982 -178.9974 0.336 -0.7903 179.8766 179.0723 -0.2609 0.5834 -179.3836 -179.495 0.5381 -0.1767 -179.7324 179.79 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426812892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8331,-2.9239,.3502;-.0102,-2.7322,-.0998;-.2063,-.5057,-.4648;-2.4737,-.137,.2548;-2.7413,-.9183,1.3018;.3835,.795,-.4871;-1.6111,-.5917,-.8031;.8019,1.3052,-1.7252;.4885,1.5409,.6892;.4936,-1.627,-.1544;1.3119,2.5955,-1.7698;1.0102,2.832,.6004;.7248,.4758,-2.9712;.0912,1.0206,2.0385;1.4094,3.3579,-.6137;-2.9834,1.1033,.3943;1.9707,-1.39,.1125;-3.6437,1.1263,1.5974;-3.4542,-.1653,2.117;-1.8672,-1.6155,-1.0567;-1.8128,.0302,-1.6728;1.6395,3.0052,-2.717;1.1001,3.4256,1.5021;1.227,.9781,-3.7962;1.1958,-.4996,-2.8398;-.3054,.2936,-3.2829;-.2506,-.0107,2.0258;.9345,1.0789,2.7281;-.7087,1.6275,2.4653;1.8057,4.3638,-.6624;-2.8495,1.8581,-.364;2.4392,-.8645,-.7189;2.1075,-.7862,1.0093;-4.1857,1.948,2.034;-3.8186,-.5683,3.0494; 0.000000 2.885072 0.000000 3.968651 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5.358275 4.442477 4.668220 4.348836 6.022886 6.314704 3.322965 2.242100 3.434053 5.908709 1.766477 1.758077 0.000000 4.341702 3.516357 2.612128 3.177166 3.087792 2.742276 3.411525 4.127851 2.173080 2.805486 4.857220 3.392151 5.142384 1.089861 4.568088 3.754946 3.082893 4.021679 3.606452 4.016288 4.224564 5.923575 3.688790 6.106062 5.082932 5.379623 0.000000 5.481949 5.203943 3.924920 4.364506 4.426395 3.392882 4.750353 4.568401 2.144385 4.323536 4.795521 2.649085 5.894370 1.091791 4.017373 4.442018 4.193022 4.552189 4.517273 5.548929 5.326774 5.856210 2.427614 6.689285 6.025871 6.278739 1.769054 0.000000 6.028320 4.816043 3.334399 2.862909 2.993016 3.090319 3.627783 4.358345 2.152591 4.093266 4.818500 3.023136 5.553561 1.093819 4.281432 2.752578 4.574221 2.798868 2.919423 4.474665 4.173786 5.884379 3.098195 6.446486 5.824392 5.630381 1.759251 1.762765 0.000000 7.415828 7.377185 5.300317 6.365872 7.332948 3.855496 6.084327 3.403980 3.408606 6.169336 2.150503 2.147523 4.673787 4.661147 1.084403 6.027370 5.790027 6.879169 7.595118 7.082687 5.803073 2.477760 2.473554 4.675492 5.364802 5.323759 5.501375 4.703478 5.093197 0.000000 7.550170 5.445597 3.586448 2.126946 3.262426 3.475658 2.793043 4.036324 3.591397 4.881109 4.586255 4.212407 4.718501 3.893288 4.662605 1.078480 5.894741 2.249718 3.275443 3.688986 2.479247 5.336122 4.756024 5.474894 5.383596 4.229417 4.330624 4.806324 3.263994 5.449785 0.000000 2.367880 3.125303 2.717853 5.131664 5.642731 2.717746 4.093749 2.911187 3.509108 2.163926 3.811763 4.273078 3.084806 4.217323 4.408034 5.988686 1.088408 6.938356 6.696278 4.376835 4.472527 4.425059 5.120303 3.757472 2.392245 3.856598 3.845039 4.719353 5.117979 5.322244 6.065232 0.000000 2.363855 3.131608 2.730031 4.720356 4.922220 2.722567 4.139698 3.589374 2.828656 2.168579 4.347558 3.752211 4.305045 2.960152 4.419965 5.524725 1.087705 6.179782 5.801828 4.541254 4.795861 5.224259 4.327551 5.112281 3.865356 4.930001 2.450899 3.269137 3.967650 5.334620 5.820314 1.772872 0.000000 8.804251 6.704372 5.356855 3.248569 3.310095 5.430291 4.625817 6.385363 4.978889 6.361376 6.853131 5.598723 7.255344 4.413704 6.500762 2.207528 7.362995 1.078017 2.242758 5.279125 4.819858 7.734747 5.661426 8.098665 7.756730 6.843719 4.806334 5.017461 3.344768 7.171604 2.757436 7.850555 7.037273 0.000000 7.631984 5.487088 5.092715 3.156301 2.091687 5.732515 4.479017 6.990468 5.415681 5.556195 7.818882 6.483035 7.694723 4.354761 7.598124 3.264852 6.638838 2.247647 1.080130 4.696683 5.198513 8.814141 6.612257 8.721094 7.821857 7.337277 4.118210 4.959401 3.543559 8.463776 4.317694 7.430760 6.381915 2.747232 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5843,-2.0449,-.7865;-1.1156,-2.4447,.7831;-.2153,-.3558,.6189;2.1595,-.8674,.7583;2.4159,-2.0138,.08;-.2891,.9973,.1158;.9156,-.6899,1.4843;-.8608,1.9807,.9451;.2272,1.2978,-1.1549;-1.1732,-1.2918,.3625;-.8901,3.297,.4808;.1708,2.6304,-1.5829;-1.4489,1.622,2.2851;.8296,.2509,-2.0568;-.3734,3.6207,-.7728;3.1284,.0669,.5697;-2.3369,-.7743,-.4842;4.0757,-.5001,-.2584;3.5787,-1.7921,-.5322;.6871,-1.6043,2.0233;1.0737,.1196,2.1934;-1.3287,4.0686,1.1039;.5582,2.8837,-2.5639;-1.9346,2.4895,2.7343;-2.1902,.8232,2.1913;-.6839,1.2668,2.9819;.4071,-.7397,-1.8888;.6712,.5194,-3.1031;1.9089,.1767,-1.8956;-.406,4.6469,-1.1217;3.063,1.0384,1.0334;-2.8351,.0513,.0208;-1.9864,-.4372,-1.4571;4.9893,-.0503,-.6121;4.0216,-2.5664,-1.1413; 0.4020929 0.3077741 0.2247089 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= 538 538 538 538 538 MxSgAt= 35 MxSgA2= 35. 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= 522 RedAO= T EigKep= 1.07D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.38D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 1.17524824e+00 3.91443773e+00 1.43827983e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008419624 -0.008671965 0.002060663 -0.009104829 -0.016952605 0.000390940 0.001378843 -0.002674910 0.000325559 0.004162530 0.002134188 -0.011387755 0.002908750 -0.018100638 0.005779077 0.002019727 0.004996654 -0.000255612 -0.004626047 -0.002977608 -0.009949608 0.000250671 -0.001002669 -0.003020391 -0.000418670 -0.000274016 0.002893358 0.004560332 0.010379257 -0.000576242 0.001518308 0.002375797 -0.003859592 0.000739244 0.002893497 0.003576573 0.000575101 -0.001586887 -0.004069440 -0.001784953 -0.002264876 0.003825596 0.001687105 0.004701812 -0.000187625 -0.001609267 0.011455793 -0.004987018 0.000572217 0.009485034 -0.000366985 -0.003830806 0.004406214 0.004175408 -0.007988095 0.002975572 0.013429005 0.001051483 -0.001337057 0.001178532 0.000615421 0.000910349 0.000338184 0.000424402 0.000171571 -0.001175442 -0.000071486 0.000368683 0.001174949 0.000855238 0.001152667 -0.001115824 0.000434811 -0.001807506 0.001389640 -0.002078851 -0.000546354 0.000366034 -0.000683108 -0.001257083 -0.001250750 0.001975649 0.000443697 0.000819736 -0.001620034 0.001046756 0.000011183 0.000677927 0.001438962 -0.000107349 0.000669564 -0.000304741 -0.000305062 -0.000677980 -0.000764936 -0.000532069 -0.000622045 -0.000869184 0.000345878 -0.000290743 0.000601568 0.000356371 -0.000090033 -0.000545035 0.000710079 0.018100638 0.004433649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.09033416430 -1243.09037216541 -0.000038001107 -1243.09037244204 -0.000000276627 -1243.09037254589 -0.000000103852 -1243.09037256808 -0.000000022188 -1243.09037257067 -0.000000002593 -1243.09037257085 -0.000000000185 -1243.09037257095 -0.000000000098 -1243.09037257084 0.000000000108 -1243.09037257079 0.000000000054 -1243.09037257 10 1.238567550387e+03 -6.098466469969e+03 2.024840483004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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) PT86587.900S 2022-11-12T03:22:06.000 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.313406 -0.407510 0.399605 0.294342 -0.334576 -0.720048 -0.086633 0.144269 0.226219 0.287140 -0.200264 0.027901 -0.538084 -0.879540 -0.161750 -0.194993 -0.836711 -0.225229 -0.153688 0.223668 0.215570 0.154928 0.157329 0.168322 0.175487 0.187261 0.165456 0.193686 0.194010 0.163035 0.185961 0.259010 0.271200 0.163864 0.167356 -0.00000 -101.54905 -19.11447 -14.39532 -14.36411 -14.33686 -10.30139 -10.25213 -10.23952 -10.21729 -10.20931 -10.19482 -10.19310 -10.19265 -10.17776 -10.17323 -10.17300 -10.16797 -10.16314 -10.16020 -9.46336 -7.22799 -7.21807 -7.21805 -1.06892 -1.05675 -0.96665 -0.86688 -0.86227 -0.84337 -0.79179 -0.79022 -0.76229 -0.73832 -0.70522 -0.68340 -0.68116 -0.62744 -0.60815 -0.58963 -0.58272 -0.55827 -0.54075 -0.52594 -0.51360 -0.49537 -0.47834 -0.47224 -0.45597 -0.45069 -0.44223 -0.43523 -0.42665 -0.42303 -0.41561 -0.40988 -0.40883 -0.40720 -0.40118 -0.39627 -0.39348 -0.37426 -0.35387 -0.35145 -0.34995 -0.31316 -0.31020 -0.30885 -0.29538 -0.28065 -0.26821 -0.26115 -0.25358 -0.24877 -0.02721 -0.01727 -0.01230 -0.00137 0.00181 0.00397 0.01838 0.01956 0.02006 0.03543 0.03656 0.03840 0.04287 0.04510 0.04822 0.05477 0.06367 0.06619 0.06870 0.06912 0.07459 0.07939 0.07951 0.08518 0.09243 0.09342 0.09624 0.10230 0.10641 0.11052 0.11143 0.11347 0.12169 0.12371 0.13083 0.13350 0.13656 0.14074 0.14358 0.14953 0.15064 0.15579 0.16112 0.16286 0.16425 0.16523 0.17053 0.17386 0.17707 0.18185 0.18382 0.18682 0.19207 0.19323 0.19744 0.20054 0.20221 0.20490 0.20584 0.21320 0.21419 0.21733 0.22143 0.22273 0.22865 0.23193 0.23498 0.23540 0.23673 0.24323 0.24573 0.24760 0.25045 0.25427 0.25952 0.26390 0.26700 0.27064 0.27263 0.27781 0.28022 0.28452 0.28737 0.29259 0.29787 0.30289 0.30601 0.30780 0.31185 0.31564 0.31664 0.32373 0.33067 0.33281 0.34028 0.34646 0.34723 0.35140 0.35878 0.36282 0.36919 0.37257 0.38346 0.38954 0.40212 0.40583 0.40941 0.41518 0.42120 0.42849 0.44591 0.45196 0.45578 0.46160 0.46694 0.47375 0.47877 0.48188 0.49495 0.49844 0.50661 0.52248 0.53013 0.54695 0.55197 0.56165 0.56555 0.57249 0.57909 0.58363 0.58678 0.59528 0.60485 0.61364 0.62155 0.62386 0.63661 0.63955 0.64390 0.66281 0.66988 0.67190 0.67411 0.67907 0.68903 0.69021 0.69455 0.70108 0.70396 0.71103 0.71320 0.71548 0.71914 0.72645 0.73531 0.73908 0.74223 0.74708 0.75568 0.76361 0.76772 0.77062 0.77531 0.77917 0.78542 0.79595 0.79912 0.82147 0.82288 0.83060 0.83687 0.85016 0.85474 0.86443 0.88383 0.88823 0.89031 0.89759 0.90476 0.90949 0.91435 0.93520 0.93920 0.94313 0.95651 0.96333 0.97195 0.97810 0.98147 0.99000 0.99865 1.00782 1.01882 1.03439 1.04247 1.05356 1.06687 1.07566 1.07961 1.09438 1.09646 1.11556 1.12110 1.12771 1.13387 1.15074 1.15752 1.17518 1.17665 1.19487 1.21462 1.22162 1.22964 1.24569 1.27564 1.29172 1.29932 1.30250 1.32617 1.33679 1.35747 1.36551 1.36939 1.40135 1.41411 1.43468 1.44064 1.45642 1.46883 1.47922 1.49216 1.49995 1.50625 1.51291 1.52455 1.53978 1.54562 1.55811 1.56198 1.57289 1.57755 1.58488 1.58885 1.60121 1.60683 1.61736 1.62841 1.63667 1.64279 1.64914 1.66490 1.67937 1.68611 1.70520 1.70697 1.71094 1.72568 1.72869 1.74777 1.75834 1.76516 1.76787 1.77511 1.78962 1.79562 1.80849 1.82009 1.82708 1.83429 1.84569 1.85324 1.86155 1.87337 1.88541 1.89558 1.90583 1.91107 1.92021 1.93471 1.94050 1.95564 1.96345 1.97276 1.97917 1.99853 2.01547 2.02873 2.04241 2.04434 2.06289 2.06491 2.08057 2.11278 2.11805 2.12757 2.15210 2.16511 2.18159 2.18511 2.20631 2.21561 2.23093 2.24486 2.25518 2.26789 2.27456 2.29000 2.30589 2.32542 2.33392 2.35806 2.37066 2.37902 2.41563 2.42530 2.43750 2.46078 2.46788 2.48356 2.49245 2.50572 2.50973 2.51741 2.54232 2.54537 2.55333 2.56210 2.57156 2.58018 2.59373 2.60271 2.61988 2.62239 2.63310 2.64139 2.66119 2.67467 2.69447 2.69658 2.71698 2.72581 2.73029 2.73727 2.75599 2.75908 2.76322 2.77661 2.78850 2.79756 2.80125 2.81665 2.82614 2.83102 2.84725 2.84976 2.85748 2.86716 2.87991 2.89332 2.89994 2.91577 2.92070 2.93075 2.97983 2.98579 2.98948 3.00249 3.02159 3.04038 3.06417 3.07806 3.09256 3.13130 3.14709 3.16406 3.20394 3.21383 3.24901 3.27452 3.31253 3.31758 3.33228 3.35638 3.41084 3.42434 3.45831 3.48678 3.49791 3.57553 3.59256 3.64806 3.67496 3.68482 3.70247 3.71814 3.74708 3.81172 3.81435 3.83830 3.85822 3.86565 3.87214 3.91811 3.92436 4.01910 4.03258 4.08522 4.09152 4.10420 4.12214 4.13071 4.19345 4.25298 4.34362 4.36577 4.62398 4.85211 4.86087 4.99698 5.04623 5.10409 5.24507 5.42468 5.77579 9.76850 23.63253 23.80844 23.82100 23.88876 23.92557 23.93147 23.95528 24.00216 24.00725 24.01883 24.09145 24.10308 24.18263 24.18623 25.86761 25.94360 26.56048 35.52914 35.57146 35.60814 50.02125 215.76183 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.309168 -0.420212 0.390761 0.286268 -0.351255 -0.737375 -0.068723 0.147825 0.253643 0.282873 -0.202518 -0.001274 -0.558941 -0.789046 -0.185790 -0.181113 -0.828037 -0.212505 -0.164808 0.222780 0.217486 0.156774 0.157419 0.169514 0.177388 0.186617 0.159651 0.176838 0.191645 0.165169 0.185813 0.261405 0.264517 0.165693 0.172350 -0.00000 1.07239509e+00 4.04790069e+00 2.33071845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7258 10.2887 0.5924 10.6602 -122.1672 -136.3516 -109.2614 -7.9766 -4.3629 5.3227 0.4262 -13.7582 13.3320 -7.9766 -4.3629 5.3227 52.0501 85.1421 8.4754 8.2169 30.7436 -3.8294 3.0655 9.2842 -14.0172 0.8728 -3437.5250 -2555.6028 -1000.7942 -30.5179 -121.2051 -64.6383 28.9891 0.7380 -8.7417 -1066.0653 -759.4198 -575.6456 54.6884 -35.3248 -5.9084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.0903726 1.693E-9 1.568E-5 0.7495983,-12.8058861,12.0562878,0.73935,-0.5556447,2.651714 C01 [X(C14H16Cl1N3O1)] 0.0112913 3.9996487 -1.2619575 0.000013752 -0.000024404 0.000018229 -0.000020789 -0.000027327 -0.000002916 0.000009864 -0.000048990 0.000037134 0.000041379 0.000029066 0.000031806 0.000009397 0.000015751 -0.000022642 0.000007352 0.000002978 -0.000029565 -0.000034117 0.000002248 -0.000022466 0.000001659 -0.000021268 0.000014831 0.000002121 0.000014161 0.000014329 -0.000011811 0.000041264 0.000003129 0.000013196 0.000019306 -0.000011760 -0.000011914 -0.000020806 0.000018708 0.000007371 -0.000015775 -0.000001468 -0.000020100 0.000004009 -0.000016418 0.000005526 0.000001524 -0.000024905 -0.000005454 -0.000023618 -0.000042164 -0.000006632 0.000020354 -0.000003796 -0.000023567 0.000016034 0.000009270 -0.000007335 0.000002998 0.000015741 -0.000002517 -0.000000749 -0.000000396 0.000001954 0.000004950 -0.000000483 0.000007974 -0.000009259 -0.000003182 0.000003140 0.000003302 -0.000002673 0.000009629 -0.000011605 -0.000002742 -0.000000554 -0.000007847 0.000003292 -0.000007218 -0.000008175 -0.000000216 0.000003911 0.000005973 -0.000003212 0.000005753 0.000004339 0.000012706 -0.000003684 0.000007957 -0.000002221 0.000007771 -0.000003961 -0.000003827 0.000015448 0.000010837 0.000003970 0.000001155 -0.000011409 0.000007941 -0.000004056 0.000001869 0.000014140 -0.000000304 0.000010612 -0.000008254 -0.000008300 0.000015660 0.000000081 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8708,-2.9352,.3777;-.0257,-2.7494,-.1648;-.2159,-.496,-.4597;-2.5023,-.127,.2867;-2.7626,-.9199,1.3561;.3959,.8133,-.4891;-1.6388,-.58,-.788;.834,1.3105,-1.7311;.5115,1.5557,.697;.4878,-1.6338,-.1955;1.3818,2.594,-1.7698;1.0733,2.836,.6125;.7399,.4739,-2.9807;.058,1.0283,2.0344;1.4964,3.3538,-.6066;-3.0432,1.1123,.4242;1.9801,-1.3998,.0444;-3.7058,1.1279,1.6346;-3.4951,-.1604,2.1702;-1.8835,-1.6104,-1.0278;-1.8443,.0518,-1.6492;1.7275,2.9939,-2.7167;1.1779,3.4244,1.5177;1.2197,.9821,-3.8184;1.2246,-.4973,-2.8446;-.2994,.2753,-3.2587;.1092,-.0587,2.095;.6744,1.4467,2.8324;-.9782,1.3175,2.2326;1.927,4.348,-.6513;-2.9137,1.864,-.3381;2.4383,-.9465,-.8327;2.1358,-.7508,.9032;-4.2593,1.9456,2.0673;-3.8507,-.5643,3.1068; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization metazachlor CONF41 water EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8708,-2.9352,.3777;-.0257,-2.7494,-.1648;-.2159,-.496,-.4597;-2.5023,-.127,.2867;-2.7626,-.9199,1.3561;.3959,.8133,-.4891;-1.6388,-.58,-.788;.834,1.3105,-1.7311;.5115,1.5557,.697;.4878,-1.6338,-.1955;1.3818,2.594,-1.7698;1.0733,2.836,.6125;.7399,.4739,-2.9807;.058,1.0283,2.0344;1.4964,3.3538,-.6066;-3.0432,1.1123,.4242;1.9801,-1.3998,.0444;-3.7058,1.1279,1.6346;-3.4951,-.1604,2.1702;-1.8835,-1.6104,-1.0278;-1.8443,.0518,-1.6492;1.7275,2.9939,-2.7167;1.1779,3.4244,1.5177;1.2197,.9821,-3.8184;1.2246,-.4973,-2.8446;-.2994,.2753,-3.2587;.1092,-.0587,2.095;.6744,1.4467,2.8324;-.9782,1.3175,2.2326;1.927,4.348,-.6513;-2.9137,1.864,-.3382;2.4383,-.9465,-.8327;2.1358,-.7508,.9032;-4.2593,1.9456,2.0673;-3.8507,-.5643,3.1068; Optimization metazachlor CONF41 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor/water/CONF41/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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.806 1.2285 1.4455 1.4627 1.3636 1.3565 1.4511 1.3591 1.3327 1.4078 1.4041 1.0859 1.0877 1.3961 1.5067 1.4007 1.5074 1.5294 1.394 1.0844 1.3903 1.0847 1.0909 1.0939 1.094 1.0899 1.0918 1.0938 1.0844 1.38 1.0785 1.0884 1.0877 1.4111 1.078 1.0801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 117.3346 122.7696 119.8406 121.0347 112.1374 126.6115 104.7147 118.0102 119.7727 122.2042 113.2499 108.8634 109.1542 109.0083 107.0142 109.4944 118.1165 121.0728 120.8007 117.7296 122.6632 119.6072 123.1501 122.8747 113.9718 120.6784 119.2241 120.0954 121.0226 118.9528 120.0244 110.5279 111.2304 111.7679 108.3151 107.8947 106.9394 112.5919 110.1554 110.6878 108.3636 107.3432 107.517 120.2403 119.862 119.8943 106.8683 121.085 132.0466 112.3406 107.1676 106.9119 110.37 110.7828 109.1148 104.5279 127.3842 128.088 111.7457 119.8367 128.4162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -83.3638 95.3583 93.9254 -87.3525 -76.0276 162.5461 43.0742 106.6001 -14.8262 -134.2981 179.7748 -0.8783 -3.0015 176.3455 175.6922 0.6996 -78.2559 43.0889 161.4177 95.9632 -142.6919 -24.3631 -0.8263 179.2417 -175.48 4.5879 -0.3031 179.2956 177.7635 -3.3786 -0.9256 177.9323 -178.052 1.9339 0.6147 -179.3995 0.3734 179.8402 -178.4878 0.9791 -174.086 -53.7252 65.7275 4.7413 125.1021 -115.4453 0.2542 -179.6097 -179.7321 0.404 28.3819 149.4606 -91.7673 -151.6325 -30.5538 88.2183 -0.2292 119.3086 -119.7252 -179.5782 -60.0404 60.9258 0.4648 179.7982 -178.9974 0.336 -0.7903 179.8766 179.0723 -0.2609 0.5834 -179.3836 -179.495 0.5381 -0.1767 -179.7324 179.79 0.2343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00125 0.00186 0.00273 0.00717 0.00825 0.01182 0.01272 0.01487 0.01644 0.01714 0.01917 0.01959 0.02110 0.02283 0.02415 0.02477 0.02618 0.02794 0.03284 0.04404 0.05144 0.05346 0.05493 0.05535 0.05591 0.05744 0.05830 0.06042 0.06479 0.07262 0.09067 0.09186 0.10116 0.10364 0.11073 0.11189 0.12032 0.12103 0.12189 0.12276 0.12304 0.14228 0.14375 0.14667 0.14997 0.15922 0.16539 0.18012 0.18437 0.19179 0.19312 0.19369 0.19866 0.20388 0.21265 0.22139 0.22510 0.23005 0.23689 0.24579 0.25958 0.27872 0.30564 0.31010 0.31408 0.32035 0.33023 0.33252 0.33425 0.33760 0.34334 0.34466 0.34595 0.34693 0.34904 0.35221 0.35414 0.35593 0.35717 0.35820 0.36177 0.36406 0.36920 0.37193 0.37358 0.38895 0.41611 0.42092 0.43439 0.44308 0.45867 0.46837 0.47385 0.49757 0.54556 0.55491 0.56863 0.75189 Angle between quadratic step and forces= 72.40 degrees. 1 2 0.00088028 0.00000069 0.00000025 0.00000004 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 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 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 3.41293 2.32155 2.73158 2.76407 2.57690 2.56337 2.74222 2.56835 2.51844 2.66026 2.65340 2.05199 2.05551 2.63818 2.84732 2.64699 2.84856 2.89017 2.63435 2.04927 2.62737 2.04974 2.06154 2.06714 2.06741 2.05954 2.06319 2.06702 2.04922 2.60790 2.03803 2.05679 2.05546 2.66654 2.03716 2.04115 2.04788 2.14273 2.09161 2.11245 1.95717 2.20979 1.82762 2.05967 2.09043 2.13287 1.97658 1.90003 1.90510 1.90255 1.86775 1.91104 2.06152 2.11312 2.10837 2.05477 2.14088 2.08754 2.14937 2.14457 1.98918 2.10623 2.08085 2.09606 2.11224 2.07612 2.09482 1.92908 1.94134 1.95072 1.89045 1.88312 1.86644 1.96510 1.92257 1.93187 1.89130 1.87349 1.87652 2.09859 2.09199 2.09255 1.86520 2.11333 2.30465 1.96071 1.87043 1.86596 1.92632 1.93352 1.90441 1.82436 2.22327 2.23556 1.95033 2.09154 2.24129 -1.45497 1.66432 1.63931 -1.52459 -1.32693 2.83696 0.75179 1.86052 -0.25877 -2.34394 3.13766 -0.01533 -0.05239 3.07781 3.06641 0.01221 -1.36582 0.75204 2.81727 1.67487 -2.49044 -0.42522 -0.01442 3.12836 -3.06270 0.08007 -0.00529 3.12930 3.10256 -0.05897 -0.01615 3.10550 -3.10759 0.03375 0.01073 -3.13111 0.00652 3.13880 -3.11520 0.01709 -3.03837 -0.93768 1.14716 0.08275 2.18344 -2.01490 0.00444 -3.13478 -3.13692 0.00705 0.49536 2.60858 -1.60164 -2.64649 -0.53326 1.53970 -0.00400 2.08233 -2.08960 -3.13423 -1.04790 1.06336 0.00811 3.13807 -3.12409 0.00586 -0.01379 3.13944 3.12540 -0.00455 0.01018 -3.13083 -3.13278 0.00939 -0.00308 -3.13692 3.13793 0.00409 0.00003 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 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-0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00008 -0.00021 0.00052 0.00038 -0.00004 -0.00004 0.00009 0.00010 3.41309 2.32161 2.73164 2.76410 2.57679 2.56329 2.74223 2.56828 2.51849 2.66023 2.65344 2.05200 2.05551 2.63825 2.84736 2.64694 2.84854 2.89021 2.63434 2.04926 2.62744 2.04975 2.06155 2.06712 2.06745 2.05953 2.06323 2.06702 2.04923 2.60798 2.03803 2.05678 2.05548 2.66654 2.03715 2.04115 2.04763 2.14284 2.09174 2.11244 1.95720 2.20988 1.82763 2.05965 2.09041 2.13290 1.97636 1.90008 1.90514 1.90263 1.86776 1.91108 2.06152 2.11311 2.10839 2.05475 2.14083 2.08760 2.14937 2.14462 1.98914 2.10620 2.08086 2.09609 2.11224 2.07615 2.09480 1.92910 1.94142 1.95061 1.89044 1.88313 1.86644 1.96497 1.92262 1.93192 1.89126 1.87356 1.87653 2.09862 2.09200 2.09251 1.86520 2.11339 2.30460 1.96077 1.87036 1.86593 1.92633 1.93350 1.90448 1.82434 2.22327 2.23558 1.95030 2.09159 2.24127 -1.45529 1.66370 1.63856 -1.52564 -1.32759 2.83631 0.75103 1.86029 -0.25900 -2.34428 3.13869 -0.01424 -0.05181 3.07844 3.06751 0.01201 -1.36540 0.75245 2.81778 1.67679 -2.48854 -0.42322 -0.01425 3.12802 -3.06391 0.07836 -0.00515 3.12944 3.10227 -0.05895 -0.01614 3.10583 -3.10726 0.03411 0.01075 -3.13107 0.00647 3.13880 -3.11555 0.01678 -3.03767 -0.93692 1.14790 0.08376 2.18452 -2.01385 0.00441 -3.13480 -3.13697 0.00701 0.49480 2.60792 -1.60224 -2.64702 -0.53390 1.53913 -0.00479 2.08149 -2.09036 -3.13508 -1.04879 1.06254 0.00815 3.13808 -3.12410 0.00583 -0.01379 3.13946 3.12539 -0.00455 0.01010 -3.13104 -3.13226 0.00977 -0.00313 -3.13696 3.13802 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.003145 0.000881 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.122772e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1591.9999822933 35 35 35 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 -0.0424834002 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.952663 0.000000 4.022238 2.280549 0.000000 6.063376 3.635186 2.433290 0.000000 6.062501 3.626433 3.156308 1.356475 0.000000 4.574648 3.602171 1.445491 3.144154 4.047801 0.000000 5.219378 2.774308 1.462685 1.451120 2.444468 2.484070 0.000000 5.159601 4.435706 2.445913 4.155613 5.238425 1.407751 3.252457 0.000000 5.082990 4.423265 2.465089 3.476027 4.157180 1.404117 3.374934 2.461741 0.000000 2.775025 1.228512 1.363635 3.382868 3.671830 2.466319 2.446201 3.338685 3.312110 0.000000 6.115603 5.754067 3.717184 5.169098 6.268539 2.404814 4.490289 1.396066 2.814375 4.599108 0.000000 6.049227 5.745338 3.730161 4.655192 5.419758 2.400807 4.581057 2.806571 1.400729 4.579824 2.414262 0.000000 5.238435 4.348023 2.865298 4.642081 5.746125 2.538019 3.402512 1.506737 3.840364 3.501880 2.524573 4.312970 0.000000 5.134801 4.371988 2.935774 3.308183 3.494392 2.555071 3.664853 3.854967 1.507392 3.499117 4.321499 2.514080 5.091497 0.000000 6.512207 6.305602 4.215973 5.376181 6.344666 2.771094 5.033587 2.424518 2.429502 5.105079 1.394039 1.390344 3.808223 3.801488 0.000000 7.166511 4.936047 3.370631 1.359114 2.253144 3.570816 2.511049 4.440406 3.592545 4.515812 5.156516 4.466784 5.129568 3.495214 5.166655 0.000000 1.806044 2.426537 2.427605 4.665908 4.944082 2.773456 3.802774 3.436827 3.364246 1.529410 4.427162 4.368929 3.768275 3.681117 4.822287 5.629193 0.000000 7.832034 5.640478 4.382102 2.200051 2.271706 4.629634 3.613669 5.654359 4.341371 5.344438 6.294725 5.177121 6.441552 3.786246 6.086077 1.380042 6.422461 0.000000 7.171963 4.918524 4.216878 2.129434 1.332701 4.812493 3.517500 6.010440 4.600845 4.861176 6.847982 5.681164 6.698488 3.749075 6.706337 2.207402 6.002742 1.411072 0.000000 5.131662 2.343892 2.084604 2.076365 2.633011 3.370489 1.085865 4.051093 4.328434 2.513276 5.374959 5.586062 3.878192 4.484311 6.020317 3.296358 4.015133 4.231765 3.863570 0.000000 5.938196 3.654815 2.089657 2.052469 3.289271 2.635150 1.087731 2.960450 3.649111 3.223828 4.109156 4.623768 2.937521 4.259173 4.811447 2.619322 4.427306 3.925163 4.166333 1.774987 0.000000 6.784959 6.524639 4.588038 6.054023 7.215638 3.389691 5.274890 2.145519 3.898760 5.413692 1.084424 3.396442 2.719441 5.405817 2.153000 6.013698 5.195341 7.206690 7.817071 6.090226 4.748968 0.000000 6.679062 6.511143 4.606763 5.260406 5.867379 3.384770 5.411573 3.891198 2.146988 5.384821 3.396795 1.084677 5.397475 2.694901 2.149132 4.935497 5.107576 5.397996 5.925678 6.418804 5.526026 4.291485 0.000000 5.973074 5.368763 3.940365 5.651088 6.800809 3.433793 4.449093 2.147824 4.606461 4.528062 2.611790 4.805275 1.090919 5.967079 4.002139 6.015660 4.601323 7.349632 7.706993 4.913039 3.867629 2.349241 5.868544 0.000000 4.363099 3.717087 2.786195 4.881770 5.807057 2.820036 3.526390 2.158824 4.155321 2.975262 3.276625 4.804711 1.093883 5.243361 4.462449 5.611515 3.119552 6.856640 6.894722 3.768268 3.338888 3.529517 5.866116 1.771067 0.000000 5.794886 4.335473 2.904561 4.193368 5.365823 2.905758 2.937699 2.165587 4.236129 3.694254 3.227999 4.840190 1.094026 5.358275 4.442477 4.668220 4.348836 6.022886 6.314704 3.322965 2.242100 3.434053 5.908709 1.766477 1.758077 0.000000 4.341702 3.516357 2.612128 3.177166 3.087792 2.742276 3.411525 4.127851 2.173080 2.805486 4.857220 3.392151 5.142384 1.089861 4.568088 3.754946 3.082893 4.021679 3.606452 4.016288 4.224564 5.923575 3.688790 6.106062 5.082932 5.379623 0.000000 5.481949 5.203943 3.924920 4.364506 4.426395 3.392882 4.750353 4.568401 2.144385 4.323536 4.795521 2.649085 5.894370 1.091791 4.017373 4.442018 4.193022 4.552189 4.517273 5.548929 5.326774 5.856210 2.427614 6.689285 6.025871 6.278739 1.769054 0.000000 6.028320 4.816043 3.334399 2.862909 2.993016 3.090319 3.627783 4.358345 2.152591 4.093266 4.818500 3.023136 5.553561 1.093819 4.281432 2.752578 4.574221 2.798868 2.919423 4.474665 4.173786 5.884379 3.098195 6.446486 5.824392 5.630381 1.759251 1.762765 0.000000 7.415828 7.377185 5.300317 6.365872 7.332948 3.855496 6.084327 3.403980 3.408606 6.169336 2.150503 2.147523 4.673787 4.661147 1.084403 6.027370 5.790027 6.879169 7.595118 7.082687 5.803073 2.477760 2.473554 4.675492 5.364802 5.323759 5.501375 4.703478 5.093197 0.000000 7.550170 5.445597 3.586448 2.126946 3.262426 3.475658 2.793043 4.036324 3.591397 4.881109 4.586255 4.212407 4.718501 3.893288 4.662605 1.078480 5.894741 2.249718 3.275443 3.688986 2.479247 5.336122 4.756024 5.474894 5.383596 4.229417 4.330624 4.806324 3.263994 5.449785 0.000000 2.367880 3.125303 2.717853 5.131664 5.642731 2.717746 4.093749 2.911187 3.509108 2.163926 3.811763 4.273078 3.084806 4.217323 4.408034 5.988686 1.088408 6.938356 6.696278 4.376835 4.472527 4.425059 5.120303 3.757472 2.392245 3.856598 3.845039 4.719353 5.117979 5.322244 6.065232 0.000000 2.363855 3.131608 2.730031 4.720356 4.922220 2.722567 4.139698 3.589374 2.828656 2.168579 4.347558 3.752211 4.305045 2.960152 4.419965 5.524725 1.087705 6.179782 5.801828 4.541254 4.795861 5.224259 4.327551 5.112281 3.865356 4.930001 2.450899 3.269137 3.967650 5.334620 5.820314 1.772872 0.000000 8.804251 6.704372 5.356855 3.248569 3.310095 5.430291 4.625817 6.385363 4.978889 6.361376 6.853131 5.598723 7.255344 4.413704 6.500762 2.207528 7.362995 1.078017 2.242758 5.279125 4.819858 7.734747 5.661426 8.098665 7.756730 6.843719 4.806334 5.017461 3.344768 7.171604 2.757436 7.850555 7.037273 0.000000 7.631984 5.487088 5.092715 3.156301 2.091687 5.732515 4.479017 6.990468 5.415681 5.556195 7.818882 6.483035 7.694723 4.354761 7.598124 3.264852 6.638838 2.247647 1.080130 4.696683 5.198513 8.814141 6.612257 8.721094 7.821857 7.337277 4.118210 4.959401 3.543559 8.463776 4.317694 7.430760 6.381915 2.747232 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5843,-2.0449,-.7865;-1.1156,-2.4447,.7831;-.2153,-.3558,.6189;2.1595,-.8674,.7583;2.4159,-2.0138,.08;-.2891,.9973,.1158;.9156,-.6899,1.4843;-.8608,1.9807,.9451;.2272,1.2978,-1.1549;-1.1732,-1.2918,.3625;-.8901,3.297,.4808;.1708,2.6304,-1.5829;-1.4489,1.622,2.2851;.8296,.2509,-2.0568;-.3734,3.6207,-.7728;3.1284,.0669,.5697;-2.3369,-.7743,-.4842;4.0757,-.5001,-.2584;3.5787,-1.7921,-.5322;.6871,-1.6043,2.0233;1.0737,.1196,2.1934;-1.3287,4.0686,1.1039;.5582,2.8837,-2.5639;-1.9346,2.4895,2.7343;-2.1902,.8232,2.1913;-.6839,1.2668,2.9819;.4071,-.7397,-1.8888;.6712,.5194,-3.1031;1.9089,.1767,-1.8956;-.406,4.6469,-1.1217;3.063,1.0384,1.0334;-2.8351,.0513,.0208;-1.9864,-.4372,-1.4571;4.9893,-.0503,-.6121;4.0216,-2.5664,-1.1413; 0.4020929 0.3077741 0.2247089 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= 522 RedAO= T EigKep= 1.07D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.38D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09037257080 -1243.09037257 1 1.238567549864e+03 -6.098466471305e+03 2.024840484862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9396231763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 136503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.25D+02 6.07D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 4.05D+01 8.84D-01. 105 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 3.30D-01 4.06D-02. 105 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 1.29D-03 3.39D-03. 105 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 2.68D-06 1.70D-04. 97 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 5.31D-09 6.57D-06. 34 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.78D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.02D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 659 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.495 7.569 321.786 -33.840 2.142 265.327 271.184 10.602 339.451 -38.387 3.539 279.172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24012.500S 2022-11-12T04:12:52.000 -101.54905 -19.11447 -14.39532 -14.36411 -14.33686 -10.30139 -10.25213 -10.23952 -10.21729 -10.20931 -10.19482 -10.19310 -10.19265 -10.17776 -10.17323 -10.17300 -10.16797 -10.16314 -10.16020 -9.46336 -7.22799 -7.21807 -7.21805 -1.06892 -1.05675 -0.96665 -0.86688 -0.86227 -0.84337 -0.79179 -0.79022 -0.76229 -0.73832 -0.70522 -0.68340 -0.68116 -0.62744 -0.60815 -0.58963 -0.58272 -0.55827 -0.54075 -0.52594 -0.51360 -0.49537 -0.47834 -0.47224 -0.45597 -0.45069 -0.44223 -0.43523 -0.42665 -0.42303 -0.41561 -0.40988 -0.40883 -0.40720 -0.40118 -0.39627 -0.39348 -0.37426 -0.35387 -0.35145 -0.34995 -0.31316 -0.31020 -0.30885 -0.29538 -0.28065 -0.26821 -0.26115 -0.25358 -0.24877 -0.02721 -0.01727 -0.01230 -0.00137 0.00181 0.00397 0.01838 0.01956 0.02006 0.03543 0.03656 0.03840 0.04287 0.04510 0.04822 0.05477 0.06367 0.06619 0.06870 0.06912 0.07459 0.07939 0.07951 0.08518 0.09243 0.09342 0.09624 0.10230 0.10641 0.11052 0.11143 0.11347 0.12169 0.12371 0.13083 0.13350 0.13656 0.14074 0.14358 0.14953 0.15064 0.15579 0.16112 0.16286 0.16425 0.16523 0.17053 0.17386 0.17707 0.18185 0.18382 0.18682 0.19207 0.19323 0.19744 0.20054 0.20221 0.20490 0.20584 0.21320 0.21419 0.21733 0.22143 0.22273 0.22865 0.23193 0.23498 0.23540 0.23673 0.24323 0.24573 0.24760 0.25045 0.25427 0.25952 0.26390 0.26700 0.27064 0.27263 0.27781 0.28022 0.28452 0.28737 0.29259 0.29787 0.30289 0.30601 0.30780 0.31185 0.31564 0.31664 0.32373 0.33067 0.33281 0.34028 0.34646 0.34723 0.35140 0.35878 0.36282 0.36919 0.37257 0.38346 0.38954 0.40212 0.40583 0.40941 0.41518 0.42120 0.42849 0.44591 0.45196 0.45578 0.46160 0.46694 0.47375 0.47877 0.48188 0.49495 0.49844 0.50661 0.52248 0.53013 0.54695 0.55197 0.56165 0.56555 0.57249 0.57909 0.58363 0.58678 0.59528 0.60485 0.61364 0.62155 0.62386 0.63661 0.63955 0.64390 0.66281 0.66988 0.67190 0.67411 0.67907 0.68903 0.69021 0.69455 0.70108 0.70396 0.71103 0.71320 0.71548 0.71914 0.72645 0.73531 0.73908 0.74223 0.74708 0.75568 0.76361 0.76772 0.77062 0.77531 0.77917 0.78542 0.79595 0.79912 0.82147 0.82288 0.83060 0.83687 0.85016 0.85474 0.86443 0.88383 0.88823 0.89031 0.89759 0.90476 0.90949 0.91435 0.93520 0.93920 0.94313 0.95651 0.96333 0.97195 0.97810 0.98147 0.99000 0.99865 1.00782 1.01882 1.03439 1.04247 1.05356 1.06687 1.07566 1.07961 1.09438 1.09646 1.11556 1.12110 1.12771 1.13387 1.15074 1.15752 1.17518 1.17665 1.19487 1.21462 1.22162 1.22964 1.24569 1.27564 1.29172 1.29932 1.30250 1.32617 1.33679 1.35747 1.36551 1.36939 1.40135 1.41411 1.43468 1.44064 1.45642 1.46883 1.47922 1.49216 1.49995 1.50625 1.51291 1.52455 1.53978 1.54562 1.55811 1.56198 1.57289 1.57755 1.58488 1.58885 1.60121 1.60683 1.61736 1.62841 1.63667 1.64279 1.64914 1.66490 1.67937 1.68611 1.70520 1.70697 1.71094 1.72568 1.72869 1.74777 1.75834 1.76516 1.76787 1.77511 1.78962 1.79562 1.80849 1.82009 1.82708 1.83429 1.84569 1.85324 1.86155 1.87337 1.88541 1.89558 1.90583 1.91107 1.92021 1.93471 1.94050 1.95564 1.96345 1.97276 1.97917 1.99853 2.01547 2.02873 2.04241 2.04434 2.06289 2.06491 2.08057 2.11278 2.11805 2.12757 2.15210 2.16511 2.18159 2.18511 2.20631 2.21561 2.23093 2.24486 2.25518 2.26789 2.27456 2.29000 2.30589 2.32542 2.33392 2.35806 2.37066 2.37902 2.41563 2.42530 2.43750 2.46078 2.46788 2.48356 2.49245 2.50572 2.50973 2.51741 2.54232 2.54537 2.55333 2.56210 2.57156 2.58018 2.59373 2.60271 2.61988 2.62239 2.63310 2.64139 2.66119 2.67467 2.69447 2.69658 2.71698 2.72581 2.73029 2.73727 2.75599 2.75908 2.76322 2.77661 2.78850 2.79756 2.80125 2.81665 2.82614 2.83102 2.84725 2.84976 2.85748 2.86716 2.87991 2.89332 2.89994 2.91577 2.92070 2.93075 2.97983 2.98579 2.98948 3.00249 3.02159 3.04038 3.06417 3.07806 3.09256 3.13130 3.14709 3.16406 3.20394 3.21383 3.24901 3.27452 3.31253 3.31758 3.33228 3.35638 3.41084 3.42434 3.45831 3.48678 3.49791 3.57553 3.59256 3.64806 3.67496 3.68482 3.70247 3.71814 3.74708 3.81172 3.81435 3.83830 3.85822 3.86565 3.87214 3.91811 3.92436 4.01910 4.03258 4.08522 4.09152 4.10420 4.12214 4.13071 4.19345 4.25298 4.34362 4.36577 4.62398 4.85211 4.86087 4.99698 5.04623 5.10409 5.24507 5.42468 5.77579 9.76850 23.63253 23.80844 23.82100 23.88876 23.92557 23.93147 23.95528 24.00216 24.00725 24.01883 24.09145 24.10308 24.18263 24.18623 25.86761 25.94360 26.56048 35.52914 35.57146 35.60814 50.02125 215.76183 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.309168 -0.420212 0.390761 0.286268 -0.351255 -0.737375 -0.068723 0.147825 0.253643 0.282873 -0.202518 -0.001274 -0.558941 -0.789046 -0.185790 -0.181113 -0.828037 -0.212505 -0.164808 0.222780 0.217486 0.156774 0.157419 0.169513 0.177388 0.186617 0.159651 0.176838 0.191645 0.165169 0.185813 0.261405 0.264517 0.165693 0.172350 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N N N C C C C C C C C C C C C C C 0.309168 -0.420212 0.390761 0.286268 -0.351255 -0.737375 0.371544 0.147825 0.253643 0.282873 -0.045744 0.156144 -0.025422 -0.260912 -0.020621 0.004701 -0.302115 -0.046813 0.007542 -0.00000 1.07239480e+00 4.04790050e+00 2.33071961e-01 2.67495399e+02 7.56928217e+00 3.21785697e+02 -3.38403897e+01 2.14213688e+00 2.65326735e+02 -0.0016 -0.0010 0.0005 4.6662 8.0335 11.8296 27.6458 42.9292 57.8289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0355 42.8425 57.6366 69.1283 77.3666 85.0368 117.4578 129.0782 137.8301 169.3408 181.4052 194.9022 237.2114 244.8847 276.9755 311.9959 316.4026 386.2585 401.1531 427.3070 487.8937 507.4957 533.3299 554.0989 579.0063 585.3438 606.4604 629.2144 666.7339 701.5152 753.9649 760.7222 766.0650 782.1899 788.4270 795.2963 859.8652 904.2744 911.9808 917.2852 933.8903 937.5637 940.1875 976.6243 1000.3676 1019.9890 1035.2863 1046.2237 1055.3789 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8708,-2.9352,.3777;-.0257,-2.7494,-.1648;-.2159,-.496,-.4597;-2.5023,-.127,.2867;-2.7626,-.9199,1.3561;.3959,.8133,-.4891;-1.6388,-.58,-.788;.834,1.3105,-1.7311;.5115,1.5557,.697;.4878,-1.6338,-.1955;1.3818,2.594,-1.7698;1.0733,2.836,.6125;.7399,.4739,-2.9807;.058,1.0283,2.0344;1.4964,3.3538,-.6066;-3.0432,1.1123,.4242;1.9801,-1.3998,.0444;-3.7058,1.1279,1.6346;-3.4951,-.1604,2.1702;-1.8835,-1.6104,-1.0278;-1.8443,.0518,-1.6492;1.7275,2.9939,-2.7167;1.1779,3.4244,1.5177;1.2197,.9821,-3.8184;1.2246,-.4973,-2.8446;-.2994,.2753,-3.2587;.1092,-.0587,2.095;.6744,1.4467,2.8324;-.9782,1.3175,2.2326;1.927,4.348,-.6513;-2.9137,1.864,-.3381;2.4383,-.9465,-.8327;2.1358,-.7508,.9032;-4.2593,1.9456,2.0673;-3.8507,-.5643,3.1068; Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF41 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1591.9999822933 35 35 35 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 -0.0424834002 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.952663 0.000000 4.022238 2.280549 0.000000 6.063376 3.635186 2.433290 0.000000 6.062501 3.626433 3.156308 1.356475 0.000000 4.574648 3.602171 1.445491 3.144154 4.047801 0.000000 5.219378 2.774308 1.462685 1.451120 2.444468 2.484070 0.000000 5.159601 4.435706 2.445913 4.155613 5.238425 1.407751 3.252457 0.000000 5.082990 4.423265 2.465089 3.476027 4.157180 1.404117 3.374934 2.461741 0.000000 2.775025 1.228512 1.363635 3.382868 3.671830 2.466319 2.446201 3.338685 3.312110 0.000000 6.115603 5.754067 3.717184 5.169098 6.268539 2.404814 4.490289 1.396066 2.814375 4.599108 0.000000 6.049227 5.745338 3.730161 4.655192 5.419758 2.400807 4.581057 2.806571 1.400729 4.579824 2.414262 0.000000 5.238435 4.348023 2.865298 4.642081 5.746125 2.538019 3.402512 1.506737 3.840364 3.501880 2.524573 4.312970 0.000000 5.134801 4.371988 2.935774 3.308183 3.494392 2.555071 3.664853 3.854967 1.507392 3.499117 4.321499 2.514080 5.091497 0.000000 6.512207 6.305602 4.215973 5.376181 6.344666 2.771094 5.033587 2.424518 2.429502 5.105079 1.394039 1.390344 3.808223 3.801488 0.000000 7.166511 4.936047 3.370631 1.359114 2.253144 3.570816 2.511049 4.440406 3.592545 4.515812 5.156516 4.466784 5.129568 3.495214 5.166655 0.000000 1.806044 2.426537 2.427605 4.665908 4.944082 2.773456 3.802774 3.436827 3.364246 1.529410 4.427162 4.368929 3.768275 3.681117 4.822287 5.629193 0.000000 7.832034 5.640478 4.382102 2.200051 2.271706 4.629634 3.613669 5.654359 4.341371 5.344438 6.294725 5.177121 6.441552 3.786246 6.086077 1.380042 6.422461 0.000000 7.171963 4.918524 4.216878 2.129434 1.332701 4.812493 3.517500 6.010440 4.600845 4.861176 6.847982 5.681164 6.698488 3.749075 6.706337 2.207402 6.002742 1.411072 0.000000 5.131662 2.343892 2.084604 2.076365 2.633011 3.370489 1.085865 4.051093 4.328434 2.513276 5.374959 5.586062 3.878192 4.484311 6.020317 3.296358 4.015133 4.231765 3.863570 0.000000 5.938196 3.654815 2.089657 2.052469 3.289271 2.635150 1.087731 2.960450 3.649111 3.223828 4.109156 4.623768 2.937521 4.259173 4.811447 2.619322 4.427306 3.925163 4.166333 1.774987 0.000000 6.784959 6.524639 4.588038 6.054023 7.215638 3.389691 5.274890 2.145519 3.898760 5.413692 1.084424 3.396442 2.719441 5.405817 2.153000 6.013698 5.195341 7.206690 7.817071 6.090226 4.748968 0.000000 6.679062 6.511143 4.606763 5.260406 5.867379 3.384770 5.411573 3.891198 2.146988 5.384821 3.396795 1.084677 5.397475 2.694901 2.149132 4.935497 5.107576 5.397996 5.925678 6.418804 5.526026 4.291485 0.000000 5.973074 5.368763 3.940365 5.651088 6.800809 3.433793 4.449093 2.147824 4.606461 4.528062 2.611790 4.805275 1.090919 5.967079 4.002139 6.015660 4.601323 7.349632 7.706993 4.913039 3.867629 2.349241 5.868544 0.000000 4.363099 3.717087 2.786195 4.881770 5.807057 2.820036 3.526390 2.158824 4.155321 2.975262 3.276625 4.804711 1.093883 5.243361 4.462449 5.611515 3.119552 6.856640 6.894722 3.768268 3.338888 3.529517 5.866116 1.771067 0.000000 5.794886 4.335473 2.904561 4.193368 5.365823 2.905758 2.937699 2.165587 4.236129 3.694254 3.227999 4.840190 1.094026 5.358275 4.442477 4.668220 4.348836 6.022886 6.314704 3.322965 2.242100 3.434053 5.908709 1.766477 1.758077 0.000000 4.341702 3.516357 2.612128 3.177166 3.087792 2.742276 3.411525 4.127851 2.173080 2.805486 4.857220 3.392151 5.142384 1.089861 4.568088 3.754946 3.082893 4.021679 3.606452 4.016288 4.224564 5.923575 3.688790 6.106062 5.082932 5.379623 0.000000 5.481949 5.203943 3.924920 4.364506 4.426395 3.392882 4.750353 4.568401 2.144385 4.323536 4.795521 2.649085 5.894370 1.091791 4.017373 4.442018 4.193022 4.552189 4.517273 5.548929 5.326774 5.856210 2.427614 6.689285 6.025871 6.278739 1.769054 0.000000 6.028320 4.816043 3.334399 2.862909 2.993016 3.090319 3.627783 4.358345 2.152591 4.093266 4.818500 3.023136 5.553561 1.093819 4.281432 2.752578 4.574221 2.798868 2.919423 4.474665 4.173786 5.884379 3.098195 6.446486 5.824392 5.630381 1.759251 1.762765 0.000000 7.415828 7.377185 5.300317 6.365872 7.332948 3.855496 6.084327 3.403980 3.408606 6.169336 2.150503 2.147523 4.673787 4.661147 1.084403 6.027370 5.790027 6.879169 7.595118 7.082687 5.803073 2.477760 2.473554 4.675492 5.364802 5.323759 5.501375 4.703478 5.093197 0.000000 7.550170 5.445597 3.586448 2.126946 3.262426 3.475658 2.793043 4.036324 3.591397 4.881109 4.586255 4.212407 4.718501 3.893288 4.662605 1.078480 5.894741 2.249718 3.275443 3.688986 2.479247 5.336122 4.756024 5.474894 5.383596 4.229417 4.330624 4.806324 3.263994 5.449785 0.000000 2.367880 3.125303 2.717853 5.131664 5.642731 2.717746 4.093749 2.911187 3.509108 2.163926 3.811763 4.273078 3.084806 4.217323 4.408034 5.988686 1.088408 6.938356 6.696278 4.376835 4.472527 4.425059 5.120303 3.757472 2.392245 3.856598 3.845039 4.719353 5.117979 5.322244 6.065232 0.000000 2.363855 3.131608 2.730031 4.720356 4.922220 2.722567 4.139698 3.589374 2.828656 2.168579 4.347558 3.752211 4.305045 2.960152 4.419965 5.524725 1.087705 6.179782 5.801828 4.541254 4.795861 5.224259 4.327551 5.112281 3.865356 4.930001 2.450899 3.269137 3.967650 5.334620 5.820314 1.772872 0.000000 8.804251 6.704372 5.356855 3.248569 3.310095 5.430291 4.625817 6.385363 4.978889 6.361376 6.853131 5.598723 7.255344 4.413704 6.500762 2.207528 7.362995 1.078017 2.242758 5.279125 4.819858 7.734747 5.661426 8.098665 7.756730 6.843719 4.806334 5.017461 3.344768 7.171604 2.757436 7.850555 7.037273 0.000000 7.631984 5.487088 5.092715 3.156301 2.091687 5.732515 4.479017 6.990468 5.415681 5.556195 7.818882 6.483035 7.694723 4.354761 7.598124 3.264852 6.638838 2.247647 1.080130 4.696683 5.198513 8.814141 6.612257 8.721094 7.821857 7.337277 4.118210 4.959401 3.543559 8.463776 4.317694 7.430760 6.381915 2.747232 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5843,-2.0449,-.7865;-1.1156,-2.4447,.7831;-.2153,-.3558,.6189;2.1595,-.8674,.7583;2.4159,-2.0138,.08;-.2891,.9973,.1158;.9156,-.6899,1.4843;-.8608,1.9807,.9451;.2272,1.2978,-1.1549;-1.1732,-1.2918,.3625;-.8901,3.297,.4808;.1708,2.6304,-1.5829;-1.4489,1.622,2.2851;.8296,.2509,-2.0568;-.3734,3.6207,-.7728;3.1284,.0669,.5697;-2.3369,-.7743,-.4842;4.0757,-.5001,-.2584;3.5787,-1.7921,-.5322;.6871,-1.6043,2.0233;1.0737,.1196,2.1934;-1.3287,4.0686,1.1039;.5582,2.8837,-2.5639;-1.9346,2.4895,2.7343;-2.1902,.8232,2.1913;-.6839,1.2668,2.9819;.4071,-.7397,-1.8888;.6712,.5194,-3.1031;1.9089,.1767,-1.8956;-.406,4.6469,-1.1217;3.063,1.0384,1.0334;-2.8351,.0513,.0208;-1.9864,-.4372,-1.4571;4.9893,-.0503,-.6121;4.0216,-2.5664,-1.1413; 0.4020929 0.3077741 0.2247089 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= 522 RedAO= T EigKep= 1.07D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.38D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09037257092 -1243.09037257 1 1.238567550700e+03 -6.098466470691e+03 2.024840483413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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. PT252.100S 2022-11-12T04:13:25.000 -101.54905 -19.11447 -14.39532 -14.36411 -14.33686 -10.30139 -10.25213 -10.23952 -10.21729 -10.20931 -10.19482 -10.19310 -10.19265 -10.17776 -10.17323 -10.17300 -10.16797 -10.16314 -10.16020 -9.46336 -7.22799 -7.21807 -7.21805 -1.06892 -1.05675 -0.96665 -0.86688 -0.86227 -0.84337 -0.79179 -0.79022 -0.76229 -0.73832 -0.70522 -0.68340 -0.68116 -0.62744 -0.60815 -0.58963 -0.58272 -0.55827 -0.54075 -0.52594 -0.51360 -0.49537 -0.47834 -0.47224 -0.45597 -0.45069 -0.44223 -0.43523 -0.42665 -0.42303 -0.41561 -0.40988 -0.40883 -0.40720 -0.40118 -0.39627 -0.39348 -0.37426 -0.35387 -0.35145 -0.34995 -0.31316 -0.31020 -0.30885 -0.29538 -0.28065 -0.26821 -0.26115 -0.25358 -0.24877 -0.02721 -0.01727 -0.01230 -0.00137 0.00181 0.00397 0.01838 0.01956 0.02006 0.03543 0.03656 0.03840 0.04287 0.04510 0.04822 0.05477 0.06367 0.06619 0.06870 0.06912 0.07459 0.07939 0.07951 0.08518 0.09243 0.09342 0.09624 0.10230 0.10641 0.11052 0.11143 0.11347 0.12169 0.12371 0.13083 0.13350 0.13656 0.14074 0.14358 0.14953 0.15064 0.15579 0.16112 0.16286 0.16425 0.16523 0.17053 0.17386 0.17707 0.18185 0.18382 0.18682 0.19207 0.19323 0.19744 0.20054 0.20221 0.20490 0.20584 0.21320 0.21419 0.21733 0.22143 0.22273 0.22865 0.23193 0.23498 0.23540 0.23673 0.24323 0.24573 0.24760 0.25045 0.25427 0.25952 0.26390 0.26700 0.27064 0.27263 0.27781 0.28022 0.28452 0.28737 0.29259 0.29787 0.30289 0.30601 0.30780 0.31185 0.31564 0.31664 0.32373 0.33067 0.33281 0.34028 0.34646 0.34723 0.35140 0.35878 0.36282 0.36919 0.37257 0.38346 0.38954 0.40212 0.40583 0.40941 0.41518 0.42120 0.42849 0.44591 0.45196 0.45578 0.46160 0.46694 0.47375 0.47877 0.48188 0.49495 0.49844 0.50661 0.52248 0.53013 0.54695 0.55197 0.56165 0.56555 0.57249 0.57909 0.58363 0.58678 0.59528 0.60485 0.61364 0.62155 0.62386 0.63661 0.63955 0.64390 0.66281 0.66988 0.67190 0.67411 0.67907 0.68903 0.69021 0.69455 0.70108 0.70396 0.71103 0.71320 0.71548 0.71914 0.72645 0.73531 0.73908 0.74223 0.74708 0.75568 0.76361 0.76772 0.77062 0.77531 0.77917 0.78542 0.79595 0.79912 0.82147 0.82288 0.83060 0.83687 0.85016 0.85474 0.86443 0.88383 0.88823 0.89031 0.89759 0.90476 0.90949 0.91435 0.93520 0.93920 0.94313 0.95651 0.96333 0.97195 0.97810 0.98147 0.99000 0.99865 1.00782 1.01882 1.03439 1.04247 1.05356 1.06687 1.07566 1.07961 1.09438 1.09646 1.11556 1.12110 1.12771 1.13387 1.15074 1.15752 1.17518 1.17665 1.19487 1.21462 1.22162 1.22964 1.24569 1.27564 1.29172 1.29932 1.30250 1.32617 1.33679 1.35747 1.36551 1.36939 1.40135 1.41411 1.43468 1.44064 1.45642 1.46883 1.47922 1.49216 1.49995 1.50625 1.51291 1.52455 1.53978 1.54562 1.55811 1.56198 1.57289 1.57755 1.58488 1.58885 1.60121 1.60683 1.61736 1.62841 1.63667 1.64279 1.64914 1.66490 1.67937 1.68611 1.70520 1.70697 1.71094 1.72568 1.72869 1.74777 1.75834 1.76516 1.76787 1.77511 1.78962 1.79562 1.80849 1.82009 1.82708 1.83429 1.84569 1.85324 1.86155 1.87337 1.88541 1.89558 1.90583 1.91107 1.92021 1.93471 1.94050 1.95564 1.96345 1.97276 1.97917 1.99853 2.01547 2.02873 2.04241 2.04434 2.06289 2.06491 2.08057 2.11278 2.11805 2.12757 2.15210 2.16511 2.18159 2.18511 2.20631 2.21561 2.23093 2.24486 2.25518 2.26789 2.27456 2.29000 2.30589 2.32542 2.33392 2.35806 2.37066 2.37902 2.41563 2.42530 2.43750 2.46078 2.46788 2.48356 2.49245 2.50572 2.50973 2.51741 2.54232 2.54537 2.55333 2.56210 2.57156 2.58018 2.59373 2.60271 2.61988 2.62239 2.63310 2.64139 2.66119 2.67467 2.69447 2.69658 2.71698 2.72581 2.73029 2.73727 2.75599 2.75908 2.76322 2.77661 2.78850 2.79756 2.80125 2.81665 2.82614 2.83102 2.84725 2.84976 2.85748 2.86716 2.87991 2.89332 2.89994 2.91577 2.92070 2.93075 2.97983 2.98579 2.98948 3.00249 3.02159 3.04038 3.06417 3.07806 3.09256 3.13130 3.14709 3.16406 3.20394 3.21383 3.24901 3.27452 3.31253 3.31758 3.33228 3.35638 3.41084 3.42434 3.45831 3.48678 3.49791 3.57553 3.59256 3.64806 3.67496 3.68482 3.70247 3.71814 3.74708 3.81172 3.81435 3.83830 3.85822 3.86565 3.87214 3.91811 3.92436 4.01910 4.03258 4.08522 4.09152 4.10420 4.12214 4.13071 4.19345 4.25298 4.34362 4.36577 4.62398 4.85211 4.86087 4.99698 5.04623 5.10409 5.24507 5.42468 5.77579 9.76850 23.63253 23.80844 23.82100 23.88876 23.92557 23.93147 23.95528 24.00216 24.00725 24.01883 24.09145 24.10308 24.18263 24.18623 25.86761 25.94360 26.56048 35.52914 35.57146 35.60814 50.02125 215.76183 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.309168 -0.420212 0.390761 0.286268 -0.351255 -0.737375 -0.068723 0.147825 0.253643 0.282873 -0.202518 -0.001274 -0.558941 -0.789046 -0.185790 -0.181113 -0.828037 -0.212505 -0.164808 0.222780 0.217486 0.156774 0.157419 0.169514 0.177388 0.186617 0.159651 0.176838 0.191645 0.165169 0.185813 0.261405 0.264517 0.165693 0.172350 -0.00000 2.7258 10.2887 0.5924 10.6602 -122.1672 -136.3516 -109.2614 -7.9766 -4.3629 5.3227 0.4262 -13.7582 13.3320 -7.9766 -4.3629 5.3227 52.0501 85.1421 8.4754 8.2169 30.7436 -3.8294 3.0655 9.2842 -14.0172 0.8728 -3437.5249 -2555.6027 -1000.7942 -30.5179 -121.2051 -64.6384 28.9891 0.7380 -8.7417 -1066.0653 -759.4198 -575.6456 54.6884 -35.3248 -5.9084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR APULGAR 2022-11-12T00:00:00.000 0 Wavefunction metazachlor CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0903726 RMSD=1.469e-09 Dipole=0.0112911,3.999649,-1.2619573 Quadrupole=0.7495994,-12.8058873,12.0562879,0.739349,-0.5556468,2.6517141 PG=C01 [X(C14H16Cl1N3O1)] 0 2.870802072 -2.935198763 0.3776630892 0 -0.0256579579 -2.7494098967 -0.1647575027 0 -0.2158958414 -0.4960264319 -0.4596716171 0 -2.5023092038 -0.1270104278 0.2866805948 0 -2.7625770503 -0.9198582283 1.3561088531 0 0.3959159232 0.8132719225 -0.489120462 0 -1.6387869059 -0.5800273991 -0.7879604908 0 0.8340234973 1.3105067827 -1.7311274423 0 0.5114604609 1.5557134325 0.6970392547 0 0.4878298598 -1.6337815766 -0.1955049936 0 1.3818474234 2.5940160172 -1.7697527397 0 1.0733146251 2.8360280948 0.6124516455 0 0.7399117688 0.4738825733 -2.9807109688 0 0.0579521618 1.0283138184 2.0343541698 0 1.4963904499 3.3537691744 -0.6065671466 0 -3.0431530766 1.1122509483 0.424192734 0 1.9800874585 -1.399839277 0.0443557381 0 -3.7058166307 1.1279153385 1.6346253317 0 -3.4950735984 -0.1604287451 2.1702390749 0 -1.8835104288 -1.6104053109 -1.0278232201 0 -1.8442616903 0.0518017885 -1.6491988446 0 1.7275065719 2.9938609785 -2.7166529458 0 1.1779190579 3.4243932686 1.5176635036 0 1.2197108898 0.9820639805 -3.8183551394 0 1.2245548817 -0.4972923473 -2.8446208991 0 -0.2994079786 0.2753090988 -3.2586965651 0 0.1091568513 -0.058654462 2.094982876 0 0.6743649955 1.4467480776 2.8324491865 0 -0.9781531526 1.3174931637 2.2326006175 0 1.9270041539 4.3480036117 -0.6512729889 0 -2.9136599007 1.8640388202 -0.3381499125 0 2.4382788311 -0.9465191903 -0.8326806653 0 2.1358472263 -0.7508331469 0.903210436 0 -4.2592534429 1.9456088149 2.0672972988 0 -3.8506692411 -0.5643389716 3.1067698846 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8708,-2.9352,.3777;-.0257,-2.7494,-.1648;-.2159,-.496,-.4597;-2.5023,-.127,.2867;-2.7626,-.9199,1.3561;.3959,.8133,-.4891;-1.6388,-.58,-.788;.834,1.3105,-1.7311;.5115,1.5557,.697;.4878,-1.6338,-.1955;1.3818,2.594,-1.7698;1.0733,2.836,.6125;.7399,.4739,-2.9807;.058,1.0283,2.0344;1.4964,3.3538,-.6066;-3.0432,1.1123,.4242;1.9801,-1.3998,.0444;-3.7058,1.1279,1.6346;-3.4951,-.1604,2.1702;-1.8835,-1.6104,-1.0278;-1.8443,.0518,-1.6492;1.7275,2.9939,-2.7167;1.1779,3.4244,1.5177;1.2197,.9821,-3.8184;1.2246,-.4973,-2.8446;-.2994,.2753,-3.2587;.1092,-.0587,2.095;.6744,1.4467,2.8324;-.9782,1.3175,2.2326;1.927,4.348,-.6513;-2.9137,1.864,-.3382;2.4383,-.9465,-.8327;2.1358,-.7508,.9032;-4.2593,1.9456,2.0673;-3.8507,-.5643,3.1068; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF41 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1591.9999822933 35 35 35 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 -0.0424834002 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.952663 0.000000 4.022238 2.280549 0.000000 6.063376 3.635186 2.433290 0.000000 6.062501 3.626433 3.156308 1.356475 0.000000 4.574648 3.602171 1.445491 3.144154 4.047801 0.000000 5.219378 2.774308 1.462685 1.451120 2.444468 2.484070 0.000000 5.159601 4.435706 2.445913 4.155613 5.238425 1.407751 3.252457 0.000000 5.082990 4.423265 2.465089 3.476027 4.157180 1.404117 3.374934 2.461741 0.000000 2.775025 1.228512 1.363635 3.382868 3.671830 2.466319 2.446201 3.338685 3.312110 0.000000 6.115603 5.754067 3.717184 5.169098 6.268539 2.404814 4.490289 1.396066 2.814375 4.599108 0.000000 6.049227 5.745338 3.730161 4.655192 5.419758 2.400807 4.581057 2.806571 1.400729 4.579824 2.414262 0.000000 5.238435 4.348023 2.865298 4.642081 5.746125 2.538019 3.402512 1.506737 3.840364 3.501880 2.524573 4.312970 0.000000 5.134801 4.371988 2.935774 3.308183 3.494392 2.555071 3.664853 3.854967 1.507392 3.499117 4.321499 2.514080 5.091497 0.000000 6.512207 6.305602 4.215973 5.376181 6.344666 2.771094 5.033587 2.424518 2.429502 5.105079 1.394039 1.390344 3.808223 3.801488 0.000000 7.166511 4.936047 3.370631 1.359114 2.253144 3.570816 2.511049 4.440406 3.592545 4.515812 5.156516 4.466784 5.129568 3.495214 5.166655 0.000000 1.806044 2.426537 2.427605 4.665908 4.944082 2.773456 3.802774 3.436827 3.364246 1.529410 4.427162 4.368929 3.768275 3.681117 4.822287 5.629193 0.000000 7.832034 5.640478 4.382102 2.200051 2.271706 4.629634 3.613669 5.654359 4.341371 5.344438 6.294725 5.177121 6.441552 3.786246 6.086077 1.380042 6.422461 0.000000 7.171963 4.918524 4.216878 2.129434 1.332701 4.812493 3.517500 6.010440 4.600845 4.861176 6.847982 5.681164 6.698488 3.749075 6.706337 2.207402 6.002742 1.411072 0.000000 5.131662 2.343892 2.084604 2.076365 2.633011 3.370489 1.085865 4.051093 4.328434 2.513276 5.374959 5.586062 3.878192 4.484311 6.020317 3.296358 4.015133 4.231765 3.863570 0.000000 5.938196 3.654815 2.089657 2.052469 3.289271 2.635150 1.087731 2.960450 3.649111 3.223828 4.109156 4.623768 2.937521 4.259173 4.811447 2.619322 4.427306 3.925163 4.166333 1.774987 0.000000 6.784959 6.524639 4.588038 6.054023 7.215638 3.389691 5.274890 2.145519 3.898760 5.413692 1.084424 3.396442 2.719441 5.405817 2.153000 6.013698 5.195341 7.206690 7.817071 6.090226 4.748968 0.000000 6.679062 6.511143 4.606763 5.260406 5.867379 3.384770 5.411573 3.891198 2.146988 5.384821 3.396795 1.084677 5.397475 2.694901 2.149132 4.935497 5.107576 5.397996 5.925678 6.418804 5.526026 4.291485 0.000000 5.973074 5.368763 3.940365 5.651088 6.800809 3.433793 4.449093 2.147824 4.606461 4.528062 2.611790 4.805275 1.090919 5.967079 4.002139 6.015660 4.601323 7.349632 7.706993 4.913039 3.867629 2.349241 5.868544 0.000000 4.363099 3.717087 2.786195 4.881770 5.807057 2.820036 3.526390 2.158824 4.155321 2.975262 3.276625 4.804711 1.093883 5.243361 4.462449 5.611515 3.119552 6.856640 6.894722 3.768268 3.338888 3.529517 5.866116 1.771067 0.000000 5.794886 4.335473 2.904561 4.193368 5.365823 2.905758 2.937699 2.165587 4.236129 3.694254 3.227999 4.840190 1.094026 5.358275 4.442477 4.668220 4.348836 6.022886 6.314704 3.322965 2.242100 3.434053 5.908709 1.766477 1.758077 0.000000 4.341702 3.516357 2.612128 3.177166 3.087792 2.742276 3.411525 4.127851 2.173080 2.805486 4.857220 3.392151 5.142384 1.089861 4.568088 3.754946 3.082893 4.021679 3.606452 4.016288 4.224564 5.923575 3.688790 6.106062 5.082932 5.379623 0.000000 5.481949 5.203943 3.924920 4.364506 4.426395 3.392882 4.750353 4.568401 2.144385 4.323536 4.795521 2.649085 5.894370 1.091791 4.017373 4.442018 4.193022 4.552189 4.517273 5.548929 5.326774 5.856210 2.427614 6.689285 6.025871 6.278739 1.769054 0.000000 6.028320 4.816043 3.334399 2.862909 2.993016 3.090319 3.627783 4.358345 2.152591 4.093266 4.818500 3.023136 5.553561 1.093819 4.281432 2.752578 4.574221 2.798868 2.919423 4.474665 4.173786 5.884379 3.098195 6.446486 5.824392 5.630381 1.759251 1.762765 0.000000 7.415828 7.377185 5.300317 6.365872 7.332948 3.855496 6.084327 3.403980 3.408606 6.169336 2.150503 2.147523 4.673787 4.661147 1.084403 6.027370 5.790027 6.879169 7.595118 7.082687 5.803073 2.477760 2.473554 4.675492 5.364802 5.323759 5.501375 4.703478 5.093197 0.000000 7.550170 5.445597 3.586448 2.126946 3.262426 3.475658 2.793043 4.036324 3.591397 4.881109 4.586255 4.212407 4.718501 3.893288 4.662605 1.078480 5.894741 2.249718 3.275443 3.688986 2.479247 5.336122 4.756024 5.474894 5.383596 4.229417 4.330624 4.806324 3.263994 5.449785 0.000000 2.367880 3.125303 2.717853 5.131664 5.642731 2.717746 4.093749 2.911187 3.509108 2.163926 3.811763 4.273078 3.084806 4.217323 4.408034 5.988686 1.088408 6.938356 6.696278 4.376835 4.472527 4.425059 5.120303 3.757472 2.392245 3.856598 3.845039 4.719353 5.117979 5.322244 6.065232 0.000000 2.363855 3.131608 2.730031 4.720356 4.922220 2.722567 4.139698 3.589374 2.828656 2.168579 4.347558 3.752211 4.305045 2.960152 4.419965 5.524725 1.087705 6.179782 5.801828 4.541254 4.795861 5.224259 4.327551 5.112281 3.865356 4.930001 2.450899 3.269137 3.967650 5.334620 5.820314 1.772872 0.000000 8.804251 6.704372 5.356855 3.248569 3.310095 5.430291 4.625817 6.385363 4.978889 6.361376 6.853131 5.598723 7.255344 4.413704 6.500762 2.207528 7.362995 1.078017 2.242758 5.279125 4.819858 7.734747 5.661426 8.098665 7.756730 6.843719 4.806334 5.017461 3.344768 7.171604 2.757436 7.850555 7.037273 0.000000 7.631984 5.487088 5.092715 3.156301 2.091687 5.732515 4.479017 6.990468 5.415681 5.556195 7.818882 6.483035 7.694723 4.354761 7.598124 3.264852 6.638838 2.247647 1.080130 4.696683 5.198513 8.814141 6.612257 8.721094 7.821857 7.337277 4.118210 4.959401 3.543559 8.463776 4.317694 7.430760 6.381915 2.747232 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5843,-2.0449,-.7865;-1.1156,-2.4447,.7831;-.2153,-.3558,.6189;2.1595,-.8674,.7583;2.4159,-2.0138,.08;-.2891,.9973,.1158;.9156,-.6899,1.4843;-.8608,1.9807,.9451;.2272,1.2978,-1.1549;-1.1732,-1.2918,.3625;-.8901,3.297,.4808;.1708,2.6304,-1.5829;-1.4489,1.622,2.2851;.8296,.2509,-2.0568;-.3734,3.6207,-.7728;3.1284,.0669,.5697;-2.3369,-.7743,-.4842;4.0757,-.5001,-.2584;3.5787,-1.7921,-.5322;.6871,-1.6043,2.0233;1.0737,.1196,2.1934;-1.3287,4.0686,1.1039;.5582,2.8837,-2.5639;-1.9346,2.4895,2.7343;-2.1902,.8232,2.1913;-.6839,1.2668,2.9819;.4071,-.7397,-1.8888;.6712,.5194,-3.1031;1.9089,.1767,-1.8956;-.406,4.6469,-1.1217;3.063,1.0384,1.0334;-2.8351,.0513,.0208;-1.9864,-.4372,-1.4571;4.9893,-.0503,-.6121;4.0216,-2.5664,-1.1413; 0.4020929 0.3077741 0.2247089 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= 522 RedAO= T EigKep= 1.07D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.38D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09037257092 -1243.09037257 1 1.238567550700e+03 -6.098466470691e+03 2.024840483413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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 5.1060 242.82 0.0153 0.000 71 75 -0.19437 72 74 -0.16483 72 75 -0.31706 73 74 0.54425 73 75 -0.12726 -1242.90273036 2 Singlet-A 5.5289 224.25 0.0459 0.000 69 74 0.10048 70 74 0.11618 72 74 0.59843 73 74 0.19213 73 75 0.19270 3 Singlet-A 5.6260 220.38 0.0147 0.000 68 76 -0.21757 68 77 0.16824 69 74 0.10272 69 76 -0.13072 71 76 0.18314 71 77 -0.10583 72 74 0.12226 72 76 0.45771 72 77 -0.21053 73 76 0.16722 4 Singlet-A 5.7394 216.02 0.0080 0.000 69 74 -0.10169 71 74 0.53628 73 75 0.37051 73 76 0.20966 5 Singlet-A 5.7717 214.82 0.0013 0.000 71 74 -0.20685 72 76 -0.20342 73 76 0.62228 73 77 -0.12087 6 Singlet-A 5.8451 212.12 0.0240 0.000 69 74 0.30401 70 74 0.51273 71 74 0.25446 73 75 -0.22944 7 Singlet-A 5.9197 209.44 0.0396 0.000 69 75 0.10399 70 74 0.13768 70 75 0.13461 71 75 -0.40219 72 75 0.49628 73 74 0.12234 8 Singlet-A 5.9757 207.48 0.1552 0.000 68 76 -0.11954 69 74 0.39511 71 75 -0.11529 71 76 0.10868 72 74 -0.11453 72 76 -0.33974 72 77 -0.21937 73 75 0.23588 73 76 -0.11334 9 Singlet-A 6.0403 205.26 0.0045 0.000 68 76 0.10093 69 74 0.34046 70 74 -0.27605 71 75 -0.16100 71 76 -0.15026 72 76 0.25518 72 77 0.22213 73 74 -0.13164 73 77 -0.24462 10 Singlet-A 6.0496 204.94 0.0315 0.000 69 74 0.22816 71 75 0.13683 71 76 -0.17129 72 74 -0.11470 72 76 0.10735 73 75 0.11553 73 76 0.10098 73 77 0.55155 PT13907.400S 2022-11-12T04:42:28.000 -101.54905 -19.11447 -14.39532 -14.36411 -14.33686 -10.30139 -10.25213 -10.23952 -10.21729 -10.20931 -10.19482 -10.19310 -10.19265 -10.17776 -10.17323 -10.17300 -10.16797 -10.16314 -10.16020 -9.46336 -7.22799 -7.21807 -7.21805 -1.06892 -1.05675 -0.96665 -0.86688 -0.86227 -0.84337 -0.79179 -0.79022 -0.76229 -0.73832 -0.70522 -0.68340 -0.68116 -0.62744 -0.60815 -0.58963 -0.58272 -0.55827 -0.54075 -0.52594 -0.51360 -0.49537 -0.47834 -0.47224 -0.45597 -0.45069 -0.44223 -0.43523 -0.42665 -0.42303 -0.41561 -0.40988 -0.40883 -0.40720 -0.40118 -0.39627 -0.39348 -0.37426 -0.35387 -0.35145 -0.34995 -0.31316 -0.31020 -0.30885 -0.29538 -0.28065 -0.26821 -0.26115 -0.25358 -0.24877 -0.02721 -0.01727 -0.01230 -0.00137 0.00181 0.00397 0.01838 0.01956 0.02006 0.03543 0.03656 0.03840 0.04287 0.04510 0.04822 0.05477 0.06367 0.06619 0.06870 0.06912 0.07459 0.07939 0.07951 0.08518 0.09243 0.09342 0.09624 0.10230 0.10641 0.11052 0.11143 0.11347 0.12169 0.12371 0.13083 0.13350 0.13656 0.14074 0.14358 0.14953 0.15064 0.15579 0.16112 0.16286 0.16425 0.16523 0.17053 0.17386 0.17707 0.18185 0.18382 0.18682 0.19207 0.19323 0.19744 0.20054 0.20221 0.20490 0.20584 0.21320 0.21419 0.21733 0.22143 0.22273 0.22865 0.23193 0.23498 0.23540 0.23673 0.24323 0.24573 0.24760 0.25045 0.25427 0.25952 0.26390 0.26700 0.27064 0.27263 0.27781 0.28022 0.28452 0.28737 0.29259 0.29787 0.30289 0.30601 0.30780 0.31185 0.31564 0.31664 0.32373 0.33067 0.33281 0.34028 0.34646 0.34723 0.35140 0.35878 0.36282 0.36919 0.37257 0.38346 0.38954 0.40212 0.40583 0.40941 0.41518 0.42120 0.42849 0.44591 0.45196 0.45578 0.46160 0.46694 0.47375 0.47877 0.48188 0.49495 0.49844 0.50661 0.52248 0.53013 0.54695 0.55197 0.56165 0.56555 0.57249 0.57909 0.58363 0.58678 0.59528 0.60485 0.61364 0.62155 0.62386 0.63661 0.63955 0.64390 0.66281 0.66988 0.67190 0.67411 0.67907 0.68903 0.69021 0.69455 0.70108 0.70396 0.71103 0.71320 0.71548 0.71914 0.72645 0.73531 0.73908 0.74223 0.74708 0.75568 0.76361 0.76772 0.77062 0.77531 0.77917 0.78542 0.79595 0.79912 0.82147 0.82288 0.83060 0.83687 0.85016 0.85474 0.86443 0.88383 0.88823 0.89031 0.89759 0.90476 0.90949 0.91435 0.93520 0.93920 0.94313 0.95651 0.96333 0.97195 0.97810 0.98147 0.99000 0.99865 1.00782 1.01882 1.03439 1.04247 1.05356 1.06687 1.07566 1.07961 1.09438 1.09646 1.11556 1.12110 1.12771 1.13387 1.15074 1.15752 1.17518 1.17665 1.19487 1.21462 1.22162 1.22964 1.24569 1.27564 1.29172 1.29932 1.30250 1.32617 1.33679 1.35747 1.36551 1.36939 1.40135 1.41411 1.43468 1.44064 1.45642 1.46883 1.47922 1.49216 1.49995 1.50625 1.51291 1.52455 1.53978 1.54562 1.55811 1.56198 1.57289 1.57755 1.58488 1.58885 1.60121 1.60683 1.61736 1.62841 1.63667 1.64279 1.64914 1.66490 1.67937 1.68611 1.70520 1.70697 1.71094 1.72568 1.72869 1.74777 1.75834 1.76516 1.76787 1.77511 1.78962 1.79562 1.80849 1.82009 1.82708 1.83429 1.84569 1.85324 1.86155 1.87337 1.88541 1.89558 1.90583 1.91107 1.92021 1.93471 1.94050 1.95564 1.96345 1.97276 1.97917 1.99853 2.01547 2.02873 2.04241 2.04434 2.06289 2.06491 2.08057 2.11278 2.11805 2.12757 2.15210 2.16511 2.18159 2.18511 2.20631 2.21561 2.23093 2.24486 2.25518 2.26789 2.27456 2.29000 2.30589 2.32542 2.33392 2.35806 2.37066 2.37902 2.41563 2.42530 2.43750 2.46078 2.46788 2.48356 2.49245 2.50572 2.50973 2.51741 2.54232 2.54537 2.55333 2.56210 2.57156 2.58018 2.59373 2.60271 2.61988 2.62239 2.63310 2.64139 2.66119 2.67467 2.69447 2.69658 2.71698 2.72581 2.73029 2.73727 2.75599 2.75908 2.76322 2.77661 2.78850 2.79756 2.80125 2.81665 2.82614 2.83102 2.84725 2.84976 2.85748 2.86716 2.87991 2.89332 2.89994 2.91577 2.92070 2.93075 2.97983 2.98579 2.98948 3.00249 3.02159 3.04038 3.06417 3.07806 3.09256 3.13130 3.14709 3.16406 3.20394 3.21383 3.24901 3.27452 3.31253 3.31758 3.33228 3.35638 3.41084 3.42434 3.45831 3.48678 3.49791 3.57553 3.59256 3.64806 3.67496 3.68482 3.70247 3.71814 3.74708 3.81172 3.81435 3.83830 3.85822 3.86565 3.87214 3.91811 3.92436 4.01910 4.03258 4.08522 4.09152 4.10420 4.12214 4.13071 4.19345 4.25298 4.34362 4.36577 4.62398 4.85211 4.86087 4.99698 5.04623 5.10409 5.24507 5.42468 5.77579 9.76850 23.63253 23.80844 23.82100 23.88876 23.92557 23.93147 23.95528 24.00216 24.00725 24.01883 24.09145 24.10308 24.18263 24.18623 25.86761 25.94360 26.56048 35.52914 35.57146 35.60814 50.02125 215.76183 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.309168 -0.420212 0.390761 0.286268 -0.351255 -0.737375 -0.068723 0.147825 0.253643 0.282873 -0.202518 -0.001274 -0.558941 -0.789046 -0.185790 -0.181113 -0.828037 -0.212505 -0.164808 0.222780 0.217486 0.156774 0.157419 0.169514 0.177388 0.186617 0.159651 0.176838 0.191645 0.165169 0.185813 0.261405 0.264517 0.165693 0.172350 -0.00000 2.7258 10.2887 0.5924 10.6602 -122.1672 -136.3516 -109.2614 -7.9766 -4.3629 5.3227 0.4262 -13.7582 13.3320 -7.9766 -4.3629 5.3227 52.0501 85.1421 8.4754 8.2169 30.7436 -3.8294 3.0655 9.2842 -14.0172 0.8728 -3437.5249 -2555.6027 -1000.7942 -30.5179 -121.2051 -64.6384 28.9891 0.7380 -8.7417 -1066.0653 -759.4198 -575.6456 54.6884 -35.3248 -5.9084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR APULGAR 2022-11-12T00:00:00.000 0 Electronic spectrum metazachlor CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0903726 RMSD=2.173e-09 PG=C01 [X(C14H16Cl1N3O1)] 0 2.870802072 -2.935198763 0.3776630892 0 -0.0256579579 -2.7494098967 -0.1647575027 0 -0.2158958414 -0.4960264319 -0.4596716171 0 -2.5023092038 -0.1270104278 0.2866805948 0 -2.7625770503 -0.9198582283 1.3561088531 0 0.3959159232 0.8132719225 -0.489120462 0 -1.6387869059 -0.5800273991 -0.7879604908 0 0.8340234973 1.3105067827 -1.7311274423 0 0.5114604609 1.5557134325 0.6970392547 0 0.4878298598 -1.6337815766 -0.1955049936 0 1.3818474234 2.5940160172 -1.7697527397 0 1.0733146251 2.8360280948 0.6124516455 0 0.7399117688 0.4738825733 -2.9807109688 0 0.0579521618 1.0283138184 2.0343541698 0 1.4963904499 3.3537691744 -0.6065671466 0 -3.0431530766 1.1122509483 0.424192734 0 1.9800874585 -1.399839277 0.0443557381 0 -3.7058166307 1.1279153385 1.6346253317 0 -3.4950735984 -0.1604287451 2.1702390749 0 -1.8835104288 -1.6104053109 -1.0278232201 0 -1.8442616903 0.0518017885 -1.6491988446 0 1.7275065719 2.9938609785 -2.7166529458 0 1.1779190579 3.4243932686 1.5176635036 0 1.2197108898 0.9820639805 -3.8183551394 0 1.2245548817 -0.4972923473 -2.8446208991 0 -0.2994079786 0.2753090988 -3.2586965651 0 0.1091568513 -0.058654462 2.094982876 0 0.6743649955 1.4467480776 2.8324491865 0 -0.9781531526 1.3174931637 2.2326006175 0 1.9270041539 4.3480036117 -0.6512729889 0 -2.9136599007 1.8640388202 -0.3381499125 0 2.4382788311 -0.9465191903 -0.8326806653 0 2.1358472263 -0.7508331469 0.903210436 0 -4.2592534429 1.9456088149 2.0672972988 0 -3.8506692411 -0.5643389716 3.1067698846 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8708,-2.9352,.3777;-.0257,-2.7494,-.1648;-.2159,-.496,-.4597;-2.5023,-.127,.2867;-2.7626,-.9199,1.3561;.3959,.8133,-.4891;-1.6388,-.58,-.788;.834,1.3105,-1.7311;.5115,1.5557,.697;.4878,-1.6338,-.1955;1.3818,2.594,-1.7698;1.0733,2.836,.6125;.7399,.4739,-2.9807;.058,1.0283,2.0344;1.4964,3.3538,-.6066;-3.0432,1.1123,.4242;1.9801,-1.3998,.0444;-3.7058,1.1279,1.6346;-3.4951,-.1604,2.1702;-1.8835,-1.6104,-1.0278;-1.8443,.0518,-1.6492;1.7275,2.9939,-2.7167;1.1779,3.4244,1.5177;1.2197,.9821,-3.8184;1.2246,-.4973,-2.8446;-.2994,.2753,-3.2587;.1092,-.0587,2.095;.6744,1.4467,2.8324;-.9782,1.3175,2.2326;1.927,4.348,-.6513;-2.9137,1.864,-.3382;2.4383,-.9465,-.8327;2.1358,-.7508,.9032;-4.2593,1.9456,2.0673;-3.8507,-.5643,3.1068; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF41 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1007 A 893 A 893 1295 1007 73 73 1591.9999822933 35 35 35 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 -0.0424834002 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.952663 0.000000 4.022238 2.280549 0.000000 6.063376 3.635186 2.433290 0.000000 6.062501 3.626433 3.156308 1.356475 0.000000 4.574648 3.602171 1.445491 3.144154 4.047801 0.000000 5.219378 2.774308 1.462685 1.451120 2.444468 2.484070 0.000000 5.159601 4.435706 2.445913 4.155613 5.238425 1.407751 3.252457 0.000000 5.082990 4.423265 2.465089 3.476027 4.157180 1.404117 3.374934 2.461741 0.000000 2.775025 1.228512 1.363635 3.382868 3.671830 2.466319 2.446201 3.338685 3.312110 0.000000 6.115603 5.754067 3.717184 5.169098 6.268539 2.404814 4.490289 1.396066 2.814375 4.599108 0.000000 6.049227 5.745338 3.730161 4.655192 5.419758 2.400807 4.581057 2.806571 1.400729 4.579824 2.414262 0.000000 5.238435 4.348023 2.865298 4.642081 5.746125 2.538019 3.402512 1.506737 3.840364 3.501880 2.524573 4.312970 0.000000 5.134801 4.371988 2.935774 3.308183 3.494392 2.555071 3.664853 3.854967 1.507392 3.499117 4.321499 2.514080 5.091497 0.000000 6.512207 6.305602 4.215973 5.376181 6.344666 2.771094 5.033587 2.424518 2.429502 5.105079 1.394039 1.390344 3.808223 3.801488 0.000000 7.166511 4.936047 3.370631 1.359114 2.253144 3.570816 2.511049 4.440406 3.592545 4.515812 5.156516 4.466784 5.129568 3.495214 5.166655 0.000000 1.806044 2.426537 2.427605 4.665908 4.944082 2.773456 3.802774 3.436827 3.364246 1.529410 4.427162 4.368929 3.768275 3.681117 4.822287 5.629193 0.000000 7.832034 5.640478 4.382102 2.200051 2.271706 4.629634 3.613669 5.654359 4.341371 5.344438 6.294725 5.177121 6.441552 3.786246 6.086077 1.380042 6.422461 0.000000 7.171963 4.918524 4.216878 2.129434 1.332701 4.812493 3.517500 6.010440 4.600845 4.861176 6.847982 5.681164 6.698488 3.749075 6.706337 2.207402 6.002742 1.411072 0.000000 5.131662 2.343892 2.084604 2.076365 2.633011 3.370489 1.085865 4.051093 4.328434 2.513276 5.374959 5.586062 3.878192 4.484311 6.020317 3.296358 4.015133 4.231765 3.863570 0.000000 5.938196 3.654815 2.089657 2.052469 3.289271 2.635150 1.087731 2.960450 3.649111 3.223828 4.109156 4.623768 2.937521 4.259173 4.811447 2.619322 4.427306 3.925163 4.166333 1.774987 0.000000 6.784959 6.524639 4.588038 6.054023 7.215638 3.389691 5.274890 2.145519 3.898760 5.413692 1.084424 3.396442 2.719441 5.405817 2.153000 6.013698 5.195341 7.206690 7.817071 6.090226 4.748968 0.000000 6.679062 6.511143 4.606763 5.260406 5.867379 3.384770 5.411573 3.891198 2.146988 5.384821 3.396795 1.084677 5.397475 2.694901 2.149132 4.935497 5.107576 5.397996 5.925678 6.418804 5.526026 4.291485 0.000000 5.973074 5.368763 3.940365 5.651088 6.800809 3.433793 4.449093 2.147824 4.606461 4.528062 2.611790 4.805275 1.090919 5.967079 4.002139 6.015660 4.601323 7.349632 7.706993 4.913039 3.867629 2.349241 5.868544 0.000000 4.363099 3.717087 2.786195 4.881770 5.807057 2.820036 3.526390 2.158824 4.155321 2.975262 3.276625 4.804711 1.093883 5.243361 4.462449 5.611515 3.119552 6.856640 6.894722 3.768268 3.338888 3.529517 5.866116 1.771067 0.000000 5.794886 4.335473 2.904561 4.193368 5.365823 2.905758 2.937699 2.165587 4.236129 3.694254 3.227999 4.840190 1.094026 5.358275 4.442477 4.668220 4.348836 6.022886 6.314704 3.322965 2.242100 3.434053 5.908709 1.766477 1.758077 0.000000 4.341702 3.516357 2.612128 3.177166 3.087792 2.742276 3.411525 4.127851 2.173080 2.805486 4.857220 3.392151 5.142384 1.089861 4.568088 3.754946 3.082893 4.021679 3.606452 4.016288 4.224564 5.923575 3.688790 6.106062 5.082932 5.379623 0.000000 5.481949 5.203943 3.924920 4.364506 4.426395 3.392882 4.750353 4.568401 2.144385 4.323536 4.795521 2.649085 5.894370 1.091791 4.017373 4.442018 4.193022 4.552189 4.517273 5.548929 5.326774 5.856210 2.427614 6.689285 6.025871 6.278739 1.769054 0.000000 6.028320 4.816043 3.334399 2.862909 2.993016 3.090319 3.627783 4.358345 2.152591 4.093266 4.818500 3.023136 5.553561 1.093819 4.281432 2.752578 4.574221 2.798868 2.919423 4.474665 4.173786 5.884379 3.098195 6.446486 5.824392 5.630381 1.759251 1.762765 0.000000 7.415828 7.377185 5.300317 6.365872 7.332948 3.855496 6.084327 3.403980 3.408606 6.169336 2.150503 2.147523 4.673787 4.661147 1.084403 6.027370 5.790027 6.879169 7.595118 7.082687 5.803073 2.477760 2.473554 4.675492 5.364802 5.323759 5.501375 4.703478 5.093197 0.000000 7.550170 5.445597 3.586448 2.126946 3.262426 3.475658 2.793043 4.036324 3.591397 4.881109 4.586255 4.212407 4.718501 3.893288 4.662605 1.078480 5.894741 2.249718 3.275443 3.688986 2.479247 5.336122 4.756024 5.474894 5.383596 4.229417 4.330624 4.806324 3.263994 5.449785 0.000000 2.367880 3.125303 2.717853 5.131664 5.642731 2.717746 4.093749 2.911187 3.509108 2.163926 3.811763 4.273078 3.084806 4.217323 4.408034 5.988686 1.088408 6.938356 6.696278 4.376835 4.472527 4.425059 5.120303 3.757472 2.392245 3.856598 3.845039 4.719353 5.117979 5.322244 6.065232 0.000000 2.363855 3.131608 2.730031 4.720356 4.922220 2.722567 4.139698 3.589374 2.828656 2.168579 4.347558 3.752211 4.305045 2.960152 4.419965 5.524725 1.087705 6.179782 5.801828 4.541254 4.795861 5.224259 4.327551 5.112281 3.865356 4.930001 2.450899 3.269137 3.967650 5.334620 5.820314 1.772872 0.000000 8.804251 6.704372 5.356855 3.248569 3.310095 5.430291 4.625817 6.385363 4.978889 6.361376 6.853131 5.598723 7.255344 4.413704 6.500762 2.207528 7.362995 1.078017 2.242758 5.279125 4.819858 7.734747 5.661426 8.098665 7.756730 6.843719 4.806334 5.017461 3.344768 7.171604 2.757436 7.850555 7.037273 0.000000 7.631984 5.487088 5.092715 3.156301 2.091687 5.732515 4.479017 6.990468 5.415681 5.556195 7.818882 6.483035 7.694723 4.354761 7.598124 3.264852 6.638838 2.247647 1.080130 4.696683 5.198513 8.814141 6.612257 8.721094 7.821857 7.337277 4.118210 4.959401 3.543559 8.463776 4.317694 7.430760 6.381915 2.747232 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5843,-2.0449,-.7865;-1.1156,-2.4447,.7831;-.2153,-.3558,.6189;2.1595,-.8674,.7583;2.4159,-2.0138,.08;-.2891,.9973,.1158;.9156,-.6899,1.4843;-.8608,1.9807,.9451;.2272,1.2978,-1.1549;-1.1732,-1.2918,.3625;-.8901,3.297,.4808;.1708,2.6304,-1.5829;-1.4489,1.622,2.2851;.8296,.2509,-2.0568;-.3734,3.6207,-.7728;3.1284,.0669,.5697;-2.3369,-.7743,-.4842;4.0757,-.5001,-.2584;3.5787,-1.7921,-.5322;.6871,-1.6043,2.0233;1.0737,.1196,2.1934;-1.3287,4.0686,1.1039;.5582,2.8837,-2.5639;-1.9346,2.4895,2.7343;-2.1902,.8232,2.1913;-.6839,1.2668,2.9819;.4071,-.7397,-1.8888;.6712,.5194,-3.1031;1.9089,.1767,-1.8956;-.406,4.6469,-1.1217;3.063,1.0384,1.0334;-2.8351,.0513,.0208;-1.9864,-.4372,-1.4571;4.9893,-.0503,-.6121;4.0216,-2.5664,-1.1413; 0.4020929 0.3077741 0.2247089 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= 893 RedAO= T EigKep= 1.60D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.48D-07 NBFU= 889 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 999 997 997 999 999 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09495538929 -1243.14725426843 -0.052298879139 -1243.14723657603 0.000017692405 -1243.14749471787 -0.000258141838 -1243.14752319760 -0.000028479736 -1243.14752746953 -0.000004271933 -1243.14752785554 -0.000000386010 -1243.14752787158 -0.000000016032 -1243.14752787422 -0.000000002644 -1243.14752787449 -0.000000000266 -1243.14752787449 0.000000000001 -1243.14752787 11 1.238319937145e+03 -6.098542064890e+03 2.025106535863e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322575397 LenY= 11321560341 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. PT10933.200S 2022-11-12T05:05:18.000 -101.54769 -19.11301 -14.39407 -14.36243 -14.33576 -10.29799 -10.24970 -10.23716 -10.21549 -10.20733 -10.19312 -10.19157 -10.19118 -10.17624 -10.17180 -10.17156 -10.16632 -10.16176 -10.15875 -9.46207 -7.22599 -7.21715 -7.21712 -1.06509 -1.05300 -0.96382 -0.86478 -0.85975 -0.84079 -0.78972 -0.78837 -0.76058 -0.73627 -0.70383 -0.68218 -0.67936 -0.62546 -0.60608 -0.58801 -0.58116 -0.55682 -0.53910 -0.52432 -0.51201 -0.49393 -0.47694 -0.47081 -0.45445 -0.44912 -0.44067 -0.43423 -0.42574 -0.42156 -0.41457 -0.40849 -0.40757 -0.40622 -0.40038 -0.39510 -0.39198 -0.37354 -0.35357 -0.35028 -0.34872 -0.31275 -0.30974 -0.30820 -0.29437 -0.27974 -0.26749 -0.26062 -0.25294 -0.24845 -0.02711 -0.01751 -0.01192 -0.00103 0.00142 0.00244 0.01699 0.01789 0.01923 0.03414 0.03505 0.03721 0.04203 0.04409 0.04699 0.05317 0.06184 0.06443 0.06649 0.06748 0.07285 0.07724 0.07837 0.08307 0.09102 0.09172 0.09423 0.09973 0.10514 0.10818 0.10923 0.11117 0.11821 0.12139 0.12915 0.13101 0.13337 0.13814 0.14039 0.14631 0.14767 0.15231 0.15824 0.15907 0.16018 0.16201 0.16706 0.16899 0.17387 0.17676 0.18034 0.18214 0.18608 0.18886 0.19171 0.19349 0.19403 0.19844 0.19923 0.20635 0.20786 0.21019 0.21347 0.21611 0.22023 0.22282 0.22444 0.22834 0.22929 0.23453 0.23816 0.23980 0.24416 0.24576 0.24967 0.25672 0.25841 0.26204 0.26339 0.26889 0.27052 0.27224 0.27722 0.28036 0.28696 0.29137 0.29471 0.29774 0.29793 0.29886 0.30269 0.31238 0.31323 0.31708 0.31870 0.32611 0.32927 0.33253 0.33729 0.33861 0.34679 0.35123 0.35305 0.35865 0.36095 0.36372 0.36567 0.37185 0.37697 0.38122 0.38838 0.39175 0.39386 0.39656 0.40667 0.40949 0.41343 0.42110 0.42481 0.43138 0.43470 0.43775 0.44010 0.44474 0.45260 0.45910 0.46169 0.46197 0.46952 0.47407 0.47899 0.48403 0.48641 0.48931 0.49381 0.50352 0.51182 0.51369 0.51735 0.52062 0.52361 0.52816 0.53284 0.53760 0.54143 0.54725 0.55304 0.55766 0.55962 0.56200 0.57088 0.57329 0.58234 0.58244 0.58627 0.58804 0.58943 0.59384 0.60090 0.60965 0.61150 0.61598 0.61772 0.62307 0.62517 0.62933 0.63581 0.64078 0.64287 0.64939 0.65277 0.65596 0.65992 0.66456 0.67076 0.67889 0.68223 0.68441 0.69245 0.69424 0.69700 0.70118 0.70413 0.71290 0.71472 0.72109 0.72646 0.73071 0.73678 0.74355 0.75069 0.75400 0.75583 0.76118 0.76404 0.77186 0.77271 0.77367 0.79012 0.79443 0.79899 0.80087 0.80441 0.81458 0.81992 0.82895 0.83589 0.84186 0.84858 0.85129 0.86600 0.87765 0.87988 0.88203 0.89129 0.89688 0.90326 0.90701 0.91823 0.92259 0.92505 0.93767 0.94266 0.94456 0.95558 0.96208 0.97551 0.97736 0.97894 0.99574 1.00344 1.00745 1.01388 1.02685 1.03038 1.03739 1.03819 1.04758 1.05144 1.05413 1.06089 1.06436 1.07420 1.08407 1.08779 1.09151 1.09607 1.09869 1.11099 1.11999 1.13138 1.13381 1.13734 1.14375 1.14478 1.14954 1.15212 1.15500 1.15739 1.16295 1.16735 1.17542 1.17695 1.18512 1.18885 1.19192 1.19911 1.20039 1.20572 1.21022 1.21497 1.21851 1.22241 1.22437 1.23047 1.23573 1.23944 1.25301 1.25478 1.25740 1.26393 1.26949 1.27250 1.27698 1.28224 1.28962 1.29141 1.29833 1.30470 1.30814 1.31746 1.32195 1.33386 1.33985 1.34359 1.34675 1.35276 1.36002 1.36460 1.37304 1.37591 1.38301 1.38742 1.39462 1.39932 1.40124 1.40877 1.41291 1.42160 1.43039 1.43521 1.44139 1.44493 1.45483 1.45732 1.46595 1.47208 1.47639 1.48762 1.49412 1.49759 1.49878 1.51517 1.51732 1.53218 1.53582 1.54034 1.54629 1.55514 1.56489 1.57065 1.57896 1.58387 1.59080 1.59610 1.60759 1.61802 1.63024 1.64311 1.65318 1.66115 1.66784 1.67657 1.68984 1.69100 1.70119 1.71859 1.72151 1.73899 1.74118 1.74971 1.76610 1.77741 1.78338 1.79670 1.80704 1.81176 1.81688 1.83256 1.83937 1.84066 1.85624 1.86645 1.88340 1.89014 1.89635 1.91979 1.93638 1.94175 1.95026 1.95480 1.97170 1.98956 1.99994 2.00148 2.01785 2.02159 2.03010 2.04003 2.04421 2.06441 2.06879 2.07165 2.08118 2.09128 2.10079 2.10365 2.10408 2.11712 2.12019 2.13294 2.13503 2.14350 2.15580 2.16642 2.16842 2.17760 2.19594 2.20279 2.20713 2.22113 2.23052 2.24398 2.25327 2.25792 2.26859 2.27981 2.29671 2.30017 2.31042 2.31880 2.33962 2.37170 2.38145 2.39770 2.40124 2.41230 2.42670 2.43856 2.44873 2.45422 2.47822 2.47870 2.49808 2.50048 2.51160 2.53100 2.53638 2.54879 2.55406 2.56689 2.59720 2.60717 2.63181 2.63985 2.66687 2.67268 2.69640 2.71341 2.72199 2.73584 2.74081 2.75087 2.76185 2.77530 2.78593 2.79063 2.80282 2.80789 2.81179 2.82735 2.83753 2.84146 2.85250 2.85520 2.86630 2.88654 2.89121 2.90469 2.91353 2.91522 2.91994 2.92976 2.93891 2.95063 2.95461 2.96775 2.97864 2.98305 2.99524 3.00034 3.00976 3.00986 3.02206 3.02943 3.04702 3.05254 3.06271 3.07221 3.07453 3.09003 3.09649 3.10135 3.11333 3.12368 3.12677 3.13854 3.14728 3.15405 3.16195 3.17368 3.18404 3.19614 3.20330 3.21272 3.22419 3.22876 3.24305 3.25063 3.25692 3.26937 3.27336 3.29270 3.29514 3.30045 3.30839 3.30974 3.32122 3.33234 3.33714 3.34544 3.35707 3.36736 3.37825 3.38292 3.38749 3.38991 3.40348 3.41675 3.42718 3.43761 3.44187 3.45151 3.45730 3.46306 3.47016 3.48243 3.49247 3.49929 3.51441 3.52068 3.54356 3.55295 3.55540 3.57416 3.57971 3.58484 3.60415 3.61078 3.62256 3.63213 3.63691 3.65171 3.66095 3.66843 3.68932 3.70367 3.71384 3.72850 3.73515 3.73636 3.74476 3.77642 3.79354 3.81205 3.81429 3.82427 3.83026 3.84757 3.85783 3.86580 3.87600 3.89180 3.90811 3.92263 3.94083 3.96556 3.97500 3.99346 4.01524 4.02647 4.03214 4.04556 4.05648 4.06911 4.08991 4.11133 4.11887 4.13232 4.14180 4.15297 4.15877 4.17183 4.17312 4.18579 4.19987 4.21083 4.22435 4.23003 4.25720 4.27096 4.27450 4.29968 4.30356 4.31607 4.31988 4.32546 4.33810 4.34660 4.37009 4.37515 4.37971 4.39404 4.39944 4.40520 4.41534 4.41965 4.43106 4.44280 4.45250 4.45671 4.46474 4.46600 4.47173 4.49263 4.49856 4.50960 4.51439 4.53102 4.53713 4.54954 4.56694 4.57177 4.58439 4.60007 4.60656 4.61525 4.63586 4.63924 4.66429 4.67166 4.68575 4.69143 4.70620 4.72397 4.74323 4.74920 4.76287 4.78699 4.78928 4.82471 4.84750 4.86021 4.89052 4.91333 4.93039 4.93679 4.96118 4.96465 4.98421 5.02062 5.03418 5.05059 5.07104 5.12679 5.14198 5.16412 5.16731 5.17371 5.17865 5.18671 5.23763 5.24147 5.26634 5.30213 5.33169 5.39182 5.41747 5.43423 5.44326 5.46515 5.49047 5.55738 5.64046 5.67093 5.70242 5.70653 5.74404 5.74888 5.76343 5.79137 5.81309 5.82671 5.84872 5.85629 5.86454 5.87369 5.90689 5.92964 5.95763 5.96564 6.04291 6.10422 6.12679 6.20636 6.21422 6.26165 6.29932 6.44946 6.58115 6.62745 6.70391 6.94939 7.11282 7.12503 7.14080 7.15317 7.17698 7.21152 7.22299 7.23777 7.25699 7.28115 7.30933 7.32784 7.35031 7.35275 7.36304 7.36684 7.37962 7.38832 7.40959 7.42569 7.43122 7.43978 7.46192 7.47345 7.48689 7.51029 7.53480 7.54084 7.54958 7.56678 7.60966 7.62350 7.65845 7.67693 7.68910 7.69680 7.74924 7.77459 7.79393 7.81629 7.83548 7.88119 7.88776 7.95955 7.97813 7.98291 8.00243 8.01022 8.01937 8.07784 8.09520 8.10279 8.12759 8.14918 8.15815 8.19139 8.20606 8.22680 8.30116 8.33242 8.33495 8.37304 8.40075 8.41978 8.48701 8.50223 8.56978 8.60864 8.78652 9.38338 10.04046 10.20358 10.50456 10.54078 10.61760 10.66033 10.68087 10.76061 10.79977 10.91943 10.93426 11.05111 11.26402 11.39767 11.53524 12.19907 14.40893 14.46889 14.67749 14.82850 15.10895 24.20005 24.28882 24.43648 24.47750 24.50545 24.54626 24.97414 24.97617 25.14691 25.23348 25.36925 25.37752 25.50005 25.76588 26.09377 26.29163 28.08454 36.17762 36.20191 36.21248 50.45315 216.07731 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.443881 -0.831509 0.153285 -0.074999 -0.924341 0.131127 0.495832 0.258401 0.182920 0.901193 -0.542330 -0.161733 -0.635590 -0.801736 -0.284927 0.106498 -0.384128 -0.277847 0.102967 0.200176 0.191313 0.149993 0.149740 0.143167 0.184839 0.194769 0.161349 0.151545 0.212181 0.154761 0.208736 0.275648 0.280902 0.183227 0.188449 -0.00000 2.7039 10.1302 0.6130 10.5027 -121.9384 -136.0048 -109.2147 -7.8712 -4.2167 5.2597 0.4476 -13.6188 13.1713 -7.8712 -4.2167 5.2597 51.0608 82.2709 8.5634 8.1774 30.3130 -3.3589 2.9493 8.7701 -13.5560 1.0266 -3433.8718 -2556.2995 -1001.8196 -30.8833 -118.3950 -62.3207 29.0845 2.0696 -8.6446 -1064.4222 -758.2634 -576.0925 52.7570 -34.5182 -5.3484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR APULGAR 2022-11-12T00:00:00.000 0 Single Point metazachlor CONF41water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.1475279 RMSD=5.332e-09 Dipole=-0.0004198,3.9382885,-1.2506191 Quadrupole=0.7991626,-12.6721585,11.872996,0.7181699,-0.5028165,2.6010266 PG=C01 [X(C14H16Cl1N3O1)] 0 2.870802072 -2.935198763 0.3776630892 0 -0.0256579579 -2.7494098967 -0.1647575027 0 -0.2158958414 -0.4960264319 -0.4596716171 0 -2.5023092038 -0.1270104278 0.2866805948 0 -2.7625770503 -0.9198582283 1.3561088531 0 0.3959159232 0.8132719225 -0.489120462 0 -1.6387869059 -0.5800273991 -0.7879604908 0 0.8340234973 1.3105067827 -1.7311274423 0 0.5114604609 1.5557134325 0.6970392547 0 0.4878298598 -1.6337815766 -0.1955049936 0 1.3818474234 2.5940160172 -1.7697527397 0 1.0733146251 2.8360280948 0.6124516455 0 0.7399117688 0.4738825733 -2.9807109688 0 0.0579521618 1.0283138184 2.0343541698 0 1.4963904499 3.3537691744 -0.6065671466 0 -3.0431530766 1.1122509483 0.424192734 0 1.9800874585 -1.399839277 0.0443557381 0 -3.7058166307 1.1279153385 1.6346253317 0 -3.4950735984 -0.1604287451 2.1702390749 0 -1.8835104288 -1.6104053109 -1.0278232201 0 -1.8442616903 0.0518017885 -1.6491988446 0 1.7275065719 2.9938609785 -2.7166529458 0 1.1779190579 3.4243932686 1.5176635036 0 1.2197108898 0.9820639805 -3.8183551394 0 1.2245548817 -0.4972923473 -2.8446208991 0 -0.2994079786 0.2753090988 -3.2586965651 0 0.1091568513 -0.058654462 2.094982876 0 0.6743649955 1.4467480776 2.8324491865 0 -0.9781531526 1.3174931637 2.2326006175 0 1.9270041539 4.3480036117 -0.6512729889 0 -2.9136599007 1.8640388202 -0.3381499125 0 2.4382788311 -0.9465191903 -0.8326806653 0 2.1358472263 -0.7508331469 0.903210436 0 -4.2592534429 1.9456088149 2.0672972988 0 -3.8506692411 -0.5643389716 3.1067698846