Gaussian 16 GINC-GANDULLAS DAVIDVAR Optimization Simazine/ CONF3 gas EM64L-G16RevC.01 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 53 53 366 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C7H12ClN5)] C1[X(C7H12ClN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 189.56139999999994 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.566,.0136,-.1993;-.6863,2.2803,.399;-.6713,-2.3017,.32;-.7531,-.0108,.3402;1.2951,-1.1776,.074;1.2868,1.1785,.1139;-2.119,2.4146,.5185;-2.103,-2.4475,.4383;-.0449,1.1116,.2806;-.0371,-1.1255,.2423;-2.8528,2.317,-.8112;-2.8427,-2.2902,-.8824;1.8551,.0037,.0209;-2.484,1.6488,1.2023;-2.3155,3.379,.9886;-2.2935,-3.4338,.8631;-2.4691,-1.7167,1.159;-.1152,3.1004,.2889;-.0953,-3.1143,.1844;-2.6874,1.3433,-1.2706;-3.9259,2.4427,-.6645;-2.5175,3.0852,-1.5083;-3.9146,-2.4281,-.7374;-2.6836,-1.2947,-1.2947;-2.5065,-3.0226,-1.6165; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4923088/Gau-7514.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4923088/" chk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/gas/CONF3/opt-b3lyp-popl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Simazine/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.725 1.4439 1.3384 1.0054 1.444 1.3385 1.0053 1.3285 1.3285 1.3438 1.3083 1.3437 1.3083 1.5219 1.0896 1.0907 1.5219 1.0907 1.0897 1.0892 1.0904 1.0902 1.0904 1.0892 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 124.3345 119.7911 115.491 124.2813 119.8387 115.5328 114.7296 113.2303 113.2392 113.5844 108.6057 107.2583 109.9814 110.265 106.8927 113.5987 107.2433 108.6366 110.279 109.9561 106.8723 118.5729 116.2609 125.1656 118.5391 116.2908 125.1695 110.6467 110.4629 111.4225 108.0112 108.277 107.9013 110.4447 110.6091 111.409 108.0295 107.9223 108.3103 115.7757 115.7673 128.457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -80.2717 42.4384 157.6299 92.2902 -144.9997 -29.8082 -3.429 176.8391 -176.2793 3.9889 79.6208 -158.2646 -43.0893 -93.3027 28.8119 143.9872 3.2163 -177.041 176.4149 -3.8424 -178.6507 1.0552 178.6862 -1.0315 -179.2843 0.4392 -179.8121 0.2449 179.2292 -0.4828 179.8321 -0.2249 61.4615 -178.9818 -59.059 -60.4876 59.069 178.9918 -178.1229 -58.5663 61.3565 178.9378 -61.5186 59.0096 58.5217 178.0653 -61.4065 -59.0817 60.4619 -179.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 379 A 366 A 581 379 908.8456247976 25 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= 366 RedAO= T EigKep= 2.14D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Berny optimization. local minimum Step number 11 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00449 0.00476 0.00746 0.01178 0.01629 0.02379 0.02505 0.02538 0.02590 0.02633 0.02845 0.04219 0.04244 0.04584 0.05062 0.05447 0.05640 0.05657 0.05733 0.05735 0.07385 0.09725 0.09732 0.12966 0.13029 0.15362 0.15891 0.15917 0.15997 0.15999 0.16000 0.16015 0.16105 0.21376 0.21969 0.22028 0.22143 0.22637 0.24998 0.24999 0.25000 0.25461 0.28115 0.30183 0.30234 0.34597 0.34732 0.34763 0.34768 0.34793 0.34797 0.34841 0.34870 0.34905 0.37306 0.37601 0.39052 0.41101 0.46760 0.47431 0.52249 0.55941 0.57509 0.59327 0.60043 0.60634 0.64452 0.69394 -3.25230099e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.32405 2.75610 2.55017 1.90546 2.75609 2.55013 1.90544 2.53221 2.53221 2.56454 2.48900 2.56454 2.48901 2.89268 2.06291 2.06491 2.89267 2.06491 2.06291 2.06281 2.06713 2.06601 2.06713 2.06281 2.06601 2.17067 2.09426 2.00868 2.17073 2.09436 2.00875 1.99872 1.97386 1.97387 1.97734 1.88642 1.86819 1.92076 1.93088 1.87663 1.97730 1.86820 1.88645 1.93088 1.92073 1.87664 2.07032 2.02624 2.18662 2.07032 2.02624 2.18662 1.92214 1.92588 1.93811 1.89196 1.89428 1.89037 1.92589 1.92212 1.93811 1.89197 1.89038 1.89429 2.01833 2.01832 2.24653 -1.36392 0.76933 2.78612 1.62199 -2.52795 -0.51116 -0.07884 3.06620 -3.07159 0.07344 1.36457 -2.78548 -0.76865 -1.62322 0.50992 2.52674 0.07774 -3.06729 3.07231 -0.07273 -3.11936 0.01845 3.11944 -0.01837 -3.12932 0.00857 -3.13632 0.00308 3.12917 -0.00872 3.13639 -0.00301 1.05769 -3.13744 -1.04110 -1.05632 1.03173 3.12808 -3.12765 -1.03960 1.05675 3.13740 -1.05773 1.04105 1.03956 3.12761 -1.05680 -1.03177 1.05628 -3.12813 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00002 0.00003 -0.00000 0.00002 0.00004 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00000 0.00002 0.00005 -0.00002 0.00001 -0.00007 0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00000 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00006 -0.00010 -0.00006 -0.00039 -0.00043 -0.00040 -0.00008 -0.00011 0.00023 0.00020 0.00005 0.00008 0.00011 0.00110 0.00112 0.00115 0.00050 0.00045 -0.00050 -0.00055 0.00001 0.00004 -0.00010 -0.00004 0.00007 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00004 0.00005 0.00006 0.00011 0.00012 0.00013 0.00004 0.00005 0.00006 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 -0.00006 -0.00012 -0.00011 -0.00013 0.00006 0.00001 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00002 0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00036 -0.00039 -0.00037 -0.00008 -0.00011 -0.00008 0.00018 0.00027 -0.00009 -0.00000 0.00014 0.00014 0.00016 -0.00001 -0.00001 0.00001 -0.00019 -0.00006 -0.00005 0.00008 0.00007 -0.00003 0.00010 -0.00004 -0.00008 0.00006 -0.00002 -0.00001 -0.00003 0.00007 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00005 -0.00006 0.00001 -0.00000 0.00003 0.00007 -0.00004 0.00001 -0.00008 0.00003 0.00001 0.00007 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00001 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00002 0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00042 -0.00049 -0.00043 -0.00047 -0.00054 -0.00048 0.00010 0.00016 0.00014 0.00020 0.00020 0.00022 0.00027 0.00109 0.00112 0.00116 0.00031 0.00038 -0.00055 -0.00047 0.00008 0.00001 0.00000 -0.00008 -0.00001 0.00008 0.00002 -0.00001 -0.00002 0.00005 -0.00008 -0.00005 0.00002 0.00003 0.00005 0.00013 0.00014 0.00016 0.00003 0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00014 -0.00012 -0.00014 3.32404 2.75613 2.55016 1.90545 2.75612 2.55014 1.90544 2.53222 2.53223 2.56454 2.48898 2.56453 2.48899 2.89269 2.06287 2.06489 2.89269 2.06489 2.06287 2.06280 2.06711 2.06599 2.06711 2.06280 2.06599 2.17066 2.09428 2.00867 2.17069 2.09434 2.00871 1.99872 1.97387 1.97388 1.97729 1.88636 1.86820 1.92076 1.93091 1.87670 1.97726 1.86822 1.88636 1.93091 1.92074 1.87671 2.07033 2.02624 2.18660 2.07033 2.02625 2.18660 1.92209 1.92590 1.93809 1.89199 1.89431 1.89038 1.92590 1.92207 1.93809 1.89199 1.89039 1.89431 2.01832 2.01832 2.24654 -1.36433 0.76884 2.78568 1.62152 -2.52849 -0.51165 -0.07874 3.06635 -3.07145 0.07364 1.36476 -2.78525 -0.76838 -1.62213 0.51103 2.52790 0.07805 -3.06691 3.07176 -0.07320 -3.11928 0.01846 3.11944 -0.01845 -3.12933 0.00865 -3.13630 0.00307 3.12916 -0.00867 3.13631 -0.00306 1.05771 -3.13741 -1.04105 -1.05619 1.03188 3.12823 -3.12762 -1.03956 1.05680 3.13739 -1.05773 1.04103 1.03954 3.12760 -1.05683 -1.03191 1.05616 -3.12827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001639 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.626110e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.759 1.4585 1.3495 1.0083 1.4585 1.3495 1.0083 1.34 1.34 1.3571 1.3171 1.3571 1.3171 1.5307 1.0916 1.0927 1.5307 1.0927 1.0916 1.0916 1.0939 1.0933 1.0939 1.0916 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 124.3703 119.9924 115.0891 124.3737 119.9982 115.0931 114.5181 113.0941 113.0942 113.2931 108.0836 107.0394 110.0513 110.6312 107.5228 113.291 107.0402 108.0854 110.6314 110.0499 107.5237 118.6208 116.0948 125.284 118.6206 116.0952 125.2839 110.1306 110.3449 111.0456 108.4014 108.5345 108.31 110.3453 110.1294 111.0455 108.4017 108.3106 108.5347 115.6416 115.6415 128.7169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -78.1467 44.0795 159.6327 92.933 -144.8408 -29.2876 -4.5171 175.68 -175.9894 4.2078 78.1839 -159.596 -44.0405 -93.0039 29.2161 144.7717 4.4545 -175.7428 176.0303 -4.167 -178.7262 1.0569 178.7307 -1.0523 -179.2968 0.4911 -179.6978 0.1765 179.2884 -0.4996 179.7017 -0.1726 60.601 -179.7621 -59.6506 -60.5229 59.114 179.2255 -179.2013 -59.5644 60.5471 179.76 -60.6034 59.6475 59.5625 179.1991 -60.55 -59.1162 60.5204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0202115704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.566,.0136,-.1992;-.6863,2.2803,.399;-.6713,-2.3017,.32;-.7531,-.0108,.3402;1.2951,-1.1776,.074;1.2868,1.1785,.1139;-2.119,2.4146,.5185;-2.103,-2.4475,.4383;-.0449,1.1116,.2805;-.0371,-1.1255,.2423;-2.8528,2.317,-.8112;-2.8427,-2.2902,-.8824;1.8551,.0037,.0209;-2.484,1.6488,1.2023;-2.3155,3.379,.9886;-2.2935,-3.4338,.8631;-2.4691,-1.7167,1.159;-.1152,3.1004,.2889;-.0953,-3.1143,.1844;-2.6874,1.3433,-1.2706;-3.9259,2.4427,-.6645;-2.5176,3.0852,-1.5083;-3.9146,-2.4281,-.7374;-2.6836,-1.2947,-1.2947;-2.5065,-3.0226,-1.6165; 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0.8121358 0.5065333 0.3309934 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 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= 366 RedAO= T EigKep= 2.24D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 -1.87516442e+00 3.71860128e-03 -1.56280794e-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 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016150844 0.000081559 -0.002159174 -0.000006050 0.007678400 0.001029849 0.000057621 -0.007591546 0.000743524 -0.012162352 -0.000019012 0.001277015 0.005706663 -0.010218449 -0.001046841 0.005709105 0.010296167 -0.000696256 -0.006336834 0.002355532 0.003247335 -0.006337080 -0.002495663 0.003197492 -0.000432652 0.001196416 0.000173388 -0.000383347 -0.001269119 0.000137662 -0.002208418 -0.000826599 -0.003343000 -0.002205517 0.000944057 -0.003232009 -0.000396385 -0.000041754 0.000162333 0.000022910 -0.001552825 0.000753702 -0.000150510 0.001772060 0.000625712 -0.000114294 -0.001814214 0.000524533 0.000031003 0.001505484 0.000802450 0.001904235 0.001785115 -0.000226729 0.001925961 -0.001781393 -0.000303598 0.000863383 -0.001740584 -0.000342980 -0.002434272 0.000262713 0.000634230 0.001201881 0.001692932 -0.001079790 -0.002421605 -0.000300683 0.000608740 0.000821857 0.001724644 -0.000296972 0.001193853 -0.001643236 -0.001190619 0.016150844 0.003684366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1008.17303709090 -1008.17303756143 -0.000000470531 -1008.17303756159 -0.000000000166 -1008.17303756780 -0.000000006210 -1008.17303756810 -0.000000000292 -1008.17303756817 -0.000000000072 -1008.17303756814 0.000000000024 -1008.17303757 7 1.004786909394e+03 -4.172521447988e+03 1.258009507057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 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) PT7246.500S 2023-03-12T21:17:04.000 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.435720 -0.286623 -0.289643 -0.247788 -0.036116 -0.036491 -0.160801 -0.160624 0.002153 0.002658 -0.385797 -0.386081 -0.501600 0.162287 0.140770 0.140637 0.161858 0.296864 0.297801 0.148352 0.138641 0.138283 0.138559 0.148736 0.138246 -0.00000 -101.54548 -14.34952 -14.34951 -14.31220 -14.31219 -14.31110 -10.30039 -10.29225 -10.29224 -10.22013 -10.22012 -10.17187 -10.17186 -9.46047 -7.22500 -7.21569 -7.21454 -1.04656 -0.98095 -0.95557 -0.89827 -0.88309 -0.83338 -0.77080 -0.76852 -0.68381 -0.67362 -0.63950 -0.61435 -0.57748 -0.57302 -0.50130 -0.50085 -0.48150 -0.47832 -0.45585 -0.44424 -0.43849 -0.43328 -0.41964 -0.39458 -0.38996 -0.38104 -0.37555 -0.36495 -0.36375 -0.36053 -0.31514 -0.29662 -0.27863 -0.27814 -0.25986 -0.24756 -0.02923 -0.01586 -0.00620 0.00176 0.01175 0.01474 0.02003 0.02997 0.03149 0.03318 0.05006 0.05221 0.05981 0.06316 0.07068 0.07485 0.07532 0.08098 0.08348 0.09198 0.09752 0.10830 0.11228 0.11285 0.12000 0.12310 0.12926 0.13022 0.13545 0.13863 0.15233 0.15822 0.16458 0.16502 0.16726 0.17372 0.17913 0.18558 0.18771 0.19167 0.20104 0.20116 0.20589 0.21394 0.21930 0.21939 0.22520 0.23051 0.23146 0.23742 0.24112 0.24589 0.24637 0.25128 0.26256 0.26892 0.27011 0.27398 0.27648 0.28660 0.28837 0.29663 0.30844 0.30993 0.31182 0.31428 0.33200 0.33507 0.34319 0.34810 0.35474 0.36236 0.36616 0.37728 0.38843 0.40248 0.40565 0.40759 0.43147 0.43941 0.44528 0.45532 0.46658 0.48239 0.48829 0.49662 0.52012 0.52104 0.53501 0.55592 0.56895 0.57004 0.58362 0.59139 0.60755 0.61483 0.62280 0.63781 0.63876 0.65298 0.65434 0.67277 0.67516 0.67881 0.68790 0.70254 0.70934 0.71566 0.72432 0.73992 0.75499 0.75561 0.77244 0.78290 0.80622 0.81953 0.83637 0.83814 0.85192 0.86043 0.87368 0.88163 0.88400 0.89222 0.89338 0.91201 0.91603 0.92510 0.94067 0.94866 0.95605 0.95613 0.96806 0.97458 0.99937 1.00560 1.01313 1.03206 1.04052 1.07476 1.11694 1.11825 1.11922 1.14378 1.16734 1.18233 1.22074 1.23053 1.24287 1.24676 1.27927 1.30167 1.32244 1.33362 1.36583 1.37689 1.39620 1.40121 1.40617 1.41285 1.42327 1.45987 1.46095 1.51436 1.53663 1.53665 1.54695 1.55424 1.57062 1.57168 1.57714 1.59414 1.60929 1.61007 1.64098 1.65128 1.66331 1.66760 1.68174 1.69955 1.71296 1.71507 1.73908 1.75369 1.76913 1.77454 1.78235 1.78310 1.79077 1.83435 1.88647 1.91095 1.91944 1.92813 1.94965 1.95007 1.99248 2.02363 2.02677 2.05934 2.09788 2.09971 2.15048 2.15304 2.16351 2.17183 2.17820 2.18526 2.23221 2.28111 2.30569 2.30941 2.31549 2.31974 2.34241 2.34591 2.38153 2.42423 2.43588 2.44558 2.45795 2.47727 2.48366 2.49754 2.49845 2.51236 2.52473 2.53429 2.55754 2.57086 2.58991 2.59836 2.60874 2.62144 2.62412 2.63828 2.65037 2.66397 2.69339 2.69433 2.71178 2.72328 2.73593 2.76969 2.78703 2.79642 2.81249 2.82468 2.83991 2.85422 2.86270 2.88732 2.88822 2.89701 2.92175 2.92653 2.93688 2.95700 2.97106 3.06206 3.19833 3.22047 3.26672 3.29083 3.30525 3.44849 3.51314 3.56881 3.61633 3.63049 3.63466 3.69155 3.72952 3.79233 3.79610 3.80905 3.82225 3.83131 3.85052 3.90707 3.92625 3.94261 3.94651 3.96472 4.20693 4.22113 4.30969 4.45117 4.45715 4.77634 4.79899 4.86107 4.88265 5.12285 5.25698 5.29779 9.79654 23.79590 23.84744 23.85589 23.87524 23.89556 23.96002 23.97325 25.83824 26.16132 26.63520 35.49669 35.60832 35.67168 35.71538 35.74831 215.78839 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.438557 -0.284548 -0.284992 -0.232494 -0.030427 -0.030480 -0.164411 -0.164139 -0.011481 -0.011376 -0.384912 -0.385068 -0.514760 0.163389 0.142626 0.142600 0.163386 0.295616 0.295775 0.149747 0.139525 0.139296 0.139520 0.149753 0.139298 -0.00000 -1.96389931e+00 1.98316300e-05 -1.39530814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9917 0.0001 -0.3547 5.0043 -90.4063 -71.2247 -86.5189 -0.0015 0.5017 -0.0036 -7.6897 11.4919 -3.8023 -0.0015 0.5017 -0.0036 -23.5560 0.0021 -0.6181 -23.4548 0.0010 -4.7813 2.9193 0.0043 -5.0610 0.0006 -2493.7249 -1436.0537 -243.4710 0.0087 24.4330 -0.0202 -0.0036 9.3662 -0.0019 -692.8361 -465.0570 -323.1970 -0.0076 12.1541 -0.0032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1008.1730376 5.482E-9 1.213E-5 -5.7021962,8.5405661,-2.8383699,-0.02676,-0.4267284,0.1948221 C01 [X(C7H12Cl1N5)] -1.9661394 -0.0066956 0.1030543 0.000016392 0.000000097 -0.000003539 0.000015368 -0.000013200 -0.000013485 0.000016116 0.000010941 0.000002524 0.000021033 -0.000000426 -0.000004823 0.000009306 0.000038839 -0.000000087 0.000011469 -0.000039730 0.000004302 -0.000017201 0.000006887 0.000026180 -0.000018470 -0.000006757 0.000017433 -0.000023137 0.000030551 0.000002475 -0.000019943 -0.000026965 0.000006558 -0.000005607 0.000003291 -0.000011885 -0.000005636 -0.000001911 -0.000011868 -0.000021566 0.000000590 0.000001066 0.000007043 0.000001142 -0.000010941 0.000001806 -0.000005406 -0.000001166 0.000002198 0.000005075 -0.000001722 0.000007282 -0.000001510 -0.000009657 -0.000002833 -0.000004585 -0.000003623 -0.000003604 0.000004020 -0.000007807 0.000000330 0.000003060 0.000004438 0.000006756 -0.000000530 -0.000001225 -0.000001857 -0.000004160 0.000006705 0.000006731 0.000000643 -0.000000937 -0.000000043 -0.000003550 0.000004135 -0.000001933 0.000003594 0.000006948 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6088,.0129,-.2345;-.6852,2.3029,.4163;-.6742,-2.319,.3347;-.7604,-.008,.3588;1.3053,-1.1855,.0683;1.2996,1.1889,.1101;-2.1324,2.446,.5272;-2.1206,-2.4728,.4415;-.0436,1.1222,.2918;-.0383,-1.1316,.252;-2.8584,2.311,-.8137;-2.8484,-2.2942,-.8932;1.867,.0044,.0109;-2.4949,1.6905,1.2268;-2.3242,3.4254,.972;-2.3073,-3.4682,.8517;-2.4861,-1.7442,1.1676;-.1058,3.1192,.2948;-.0909,-3.1278,.1851;-2.6728,1.325,-1.2438;-3.937,2.4301,-.6758;-2.517,3.0695,-1.5231;-3.9263,-2.4232,-.7589;-2.6679,-1.2928,-1.2885;-2.504,-3.0256,-1.6292; Gaussian 16 GINC-GANDULLAS DAVIDVAR Optimization Simazine/ CONF3 gas EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6088,.0129,-.2345;-.6852,2.3029,.4163;-.6742,-2.319,.3347;-.7604,-.008,.3588;1.3053,-1.1855,.0683;1.2996,1.1889,.1101;-2.1324,2.446,.5272;-2.1206,-2.4728,.4415;-.0436,1.1222,.2918;-.0383,-1.1316,.252;-2.8584,2.311,-.8137;-2.8484,-2.2942,-.8932;1.867,.0044,.0109;-2.4949,1.6905,1.2268;-2.3242,3.4254,.972;-2.3073,-3.4682,.8517;-2.4861,-1.7442,1.1676;-.1058,3.1192,.2948;-.0909,-3.1278,.1851;-2.6728,1.325,-1.2438;-3.937,2.4301,-.6758;-2.517,3.0695,-1.5231;-3.9263,-2.4232,-.7589;-2.6679,-1.2928,-1.2885;-2.504,-3.0256,-1.6292; Optimization Simazine/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Simazine/gaussian/gas/CONF3/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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 7 9 18 8 10 19 9 10 10 13 9 13 11 14 15 12 16 17 20 21 22 23 24 25 1.759 1.4585 1.3495 1.0083 1.4585 1.3495 1.0083 1.34 1.34 1.3571 1.3171 1.3571 1.3171 1.5307 1.0916 1.0927 1.5307 1.0927 1.0916 1.0916 1.0939 1.0933 1.0939 1.0916 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 9 8 8 10 9 10 9 2 2 2 11 11 14 3 3 3 12 12 16 2 2 4 3 3 4 7 7 7 20 20 21 8 8 8 23 23 24 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 18 18 10 19 19 10 13 13 11 14 15 14 15 15 12 16 17 16 17 17 4 6 6 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 5 6 6 124.3703 119.9924 115.0891 124.3737 119.9982 115.0931 114.5181 113.0941 113.0942 113.2931 108.0836 107.0394 110.0513 110.6312 107.5228 113.291 107.0402 108.0854 110.6314 110.0499 107.5237 118.6208 116.0948 125.284 118.6206 116.0952 125.2839 110.1306 110.3449 111.0456 108.4014 108.5345 108.31 110.3453 110.1294 111.0455 108.4017 108.3106 108.5347 115.6416 115.6415 128.7169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 8 8 19 19 10 10 9 9 13 13 10 10 13 13 9 9 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 13 13 9 9 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 14 15 11 14 15 4 6 4 6 12 16 17 12 16 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -78.1467 44.0795 159.6327 92.933 -144.8408 -29.2876 -4.5171 175.68 -175.9894 4.2078 78.1839 -159.596 -44.0405 -93.0039 29.2161 144.7717 4.4545 -175.7428 176.0303 -4.167 -178.7262 1.0569 178.7307 -1.0523 -179.2968 0.4911 -179.6978 0.1765 179.2884 -0.4996 179.7017 -0.1726 60.601 -179.7621 -59.6506 -60.5229 59.114 179.2255 -179.2013 -59.5644 60.5471 179.76 -60.6034 59.6475 59.5625 179.1991 -60.55 -59.1162 60.5204 -179.2287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00188 0.00258 0.00270 0.00424 0.00519 0.01419 0.01471 0.01777 0.02112 0.02343 0.04318 0.04338 0.04391 0.04434 0.04473 0.04519 0.04843 0.04874 0.05263 0.05503 0.07505 0.08395 0.08433 0.11282 0.11361 0.12176 0.12250 0.12741 0.12762 0.13392 0.13443 0.16129 0.16238 0.16880 0.17411 0.20365 0.20423 0.22195 0.23036 0.23116 0.25265 0.25901 0.26178 0.28344 0.28410 0.28862 0.32986 0.33107 0.33184 0.33242 0.33294 0.33305 0.33577 0.33645 0.34271 0.34361 0.35902 0.36209 0.37724 0.39261 0.41885 0.47155 0.47255 0.50270 0.53406 0.55413 0.58011 0.62139 Angle between quadratic step and forces= 75.80 degrees. 1 2 0.00074575 0.00000032 0.00000022 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 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 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 3.32405 2.75610 2.55017 1.90546 2.75609 2.55013 1.90544 2.53221 2.53221 2.56454 2.48900 2.56454 2.48901 2.89268 2.06291 2.06491 2.89267 2.06491 2.06291 2.06281 2.06713 2.06601 2.06713 2.06281 2.06601 2.17067 2.09426 2.00868 2.17073 2.09436 2.00875 1.99872 1.97386 1.97387 1.97734 1.88642 1.86819 1.92076 1.93088 1.87663 1.97730 1.86820 1.88645 1.93088 1.92073 1.87664 2.07032 2.02624 2.18662 2.07032 2.02624 2.18662 1.92214 1.92588 1.93811 1.89196 1.89428 1.89037 1.92589 1.92212 1.93811 1.89197 1.89038 1.89429 2.01833 2.01832 2.24653 -1.36392 0.76933 2.78612 1.62199 -2.52795 -0.51116 -0.07884 3.06620 -3.07159 0.07344 1.36457 -2.78548 -0.76865 -1.62322 0.50992 2.52674 0.07774 -3.06729 3.07231 -0.07273 -3.11936 0.01845 3.11944 -0.01837 -3.12932 0.00857 -3.13632 0.00308 3.12917 -0.00872 3.13639 -0.00301 1.05769 -3.13744 -1.04110 -1.05632 1.03173 3.12808 -3.12765 -1.03960 1.05675 3.13740 -1.05773 1.04105 1.03956 3.12761 -1.05680 -1.03177 1.05628 -3.12813 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00003 -0.00005 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00002 -0.00006 0.00002 -0.00004 -0.00002 0.00002 -0.00002 -0.00005 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00004 -0.00007 -0.00004 0.00006 0.00004 0.00004 -0.00009 -0.00007 0.00005 -0.00002 0.00006 0.00008 -0.00005 0.00004 -0.00011 0.00005 0.00001 0.00006 0.00002 0.00004 -0.00006 0.00003 0.00003 -0.00006 -0.00006 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00099 -0.00112 -0.00104 -0.00036 -0.00050 -0.00042 0.00064 0.00062 0.00004 0.00003 0.00034 0.00040 0.00044 0.00160 0.00166 0.00170 0.00046 0.00047 -0.00075 -0.00074 -0.00001 0.00000 -0.00007 -0.00008 0.00006 0.00007 0.00000 0.00002 0.00009 0.00008 -0.00007 -0.00009 0.00001 0.00001 0.00003 0.00018 0.00018 0.00020 0.00006 0.00006 0.00008 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00014 -0.00013 -0.00015 0.00010 0.00003 -0.00005 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00002 -0.00006 0.00002 -0.00004 -0.00002 0.00002 -0.00002 -0.00005 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00004 -0.00007 -0.00004 0.00006 0.00004 0.00004 -0.00009 -0.00007 0.00005 -0.00002 0.00006 0.00008 -0.00005 0.00004 -0.00011 0.00005 0.00001 0.00006 0.00002 0.00004 -0.00006 0.00003 0.00003 -0.00006 -0.00006 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00099 -0.00112 -0.00104 -0.00036 -0.00050 -0.00042 0.00064 0.00062 0.00004 0.00003 0.00034 0.00040 0.00044 0.00160 0.00166 0.00170 0.00046 0.00047 -0.00075 -0.00074 -0.00001 0.00000 -0.00007 -0.00008 0.00006 0.00007 0.00000 0.00002 0.00009 0.00008 -0.00007 -0.00009 0.00001 0.00001 0.00003 0.00018 0.00018 0.00020 0.00006 0.00006 0.00008 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00014 -0.00013 -0.00015 3.32415 2.75613 2.55011 1.90545 2.75613 2.55011 1.90545 2.53220 2.53220 2.56456 2.48894 2.56456 2.48894 2.89269 2.06286 2.06489 2.89269 2.06489 2.06286 2.06281 2.06711 2.06599 2.06711 2.06281 2.06599 2.17069 2.09429 2.00871 2.17069 2.09429 2.00871 1.99877 1.97390 1.97390 1.97725 1.88634 1.86824 1.92074 1.93094 1.87671 1.97725 1.86824 1.88634 1.93094 1.92074 1.87671 2.07035 2.02628 2.18655 2.07035 2.02628 2.18655 1.92208 1.92592 1.93810 1.89198 1.89430 1.89037 1.92592 1.92208 1.93810 1.89198 1.89037 1.89430 2.01833 2.01833 2.24653 -1.36490 0.76822 2.78508 1.62162 -2.52844 -0.51158 -0.07820 3.06682 -3.07155 0.07347 1.36490 -2.78508 -0.76821 -1.62162 0.51158 2.52845 0.07820 -3.06682 3.07155 -0.07347 -3.11937 0.01845 3.11937 -0.01845 -3.12926 0.00864 -3.13631 0.00310 3.12926 -0.00864 3.13631 -0.00310 1.05770 -3.13743 -1.04106 -1.05615 1.03192 3.12828 -3.12760 -1.03953 1.05683 3.13743 -1.05770 1.04107 1.03954 3.12760 -1.05683 -1.03192 1.05615 -3.12828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.002789 0.000746 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.073378e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 379 A 366 A 366 581 379 53 53 901.5722981211 25 25 25 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 -0.0203041524 0.000000 4.909734 0.000000 4.909724 4.622654 0.000000 4.409355 2.312806 2.312791 0.000000 2.614211 4.031373 2.296495 2.395438 0.000000 2.614213 2.296503 4.031354 2.395431 2.374823 0.000000 6.281746 1.458463 4.986811 2.816415 5.021485 3.678622 0.000000 6.281793 4.986821 1.458459 2.816418 3.678665 5.021503 4.919518 0.000000 3.853255 1.349490 3.498769 1.339986 2.682354 1.357094 2.484043 4.154525 0.000000 3.853256 3.498789 1.349470 1.339990 1.357099 2.682353 4.154520 2.484061 2.254194 0.000000 6.887740 2.497180 5.246546 3.339678 5.508128 4.404699 1.530738 5.000421 3.249337 4.576068 0.000000 6.888541 5.246687 2.497146 3.339751 4.405321 5.508614 4.999904 1.530736 4.576329 3.249635 4.605832 0.000000 1.759011 3.458437 3.458420 2.650381 1.317121 1.317125 4.714047 4.714081 2.231315 2.231315 5.322520 5.323156 0.000000 6.496539 2.075380 4.493062 2.578152 4.904612 3.987100 1.091643 4.253270 2.684423 3.866528 2.163493 4.527421 4.831949 0.000000 6.949849 2.062788 6.010589 3.822216 5.937171 4.344672 1.092703 5.925534 3.311832 5.148822 2.171607 6.038838 5.494770 1.761812 0.000000 6.949680 6.010564 2.062795 3.822200 4.344539 5.937061 5.925663 1.092703 5.148759 3.311762 6.039542 2.171607 5.494630 5.175788 6.894724 0.000000 6.496221 4.492988 2.075402 2.578115 3.986852 4.904387 4.253555 1.091647 3.866392 2.684290 4.528605 2.163477 4.831680 3.435262 5.175865 1.761824 0.000000 4.871058 1.008324 5.467961 3.195566 4.535731 2.394813 2.148044 5.945671 1.997950 4.251568 3.075507 6.183670 3.697863 2.935572 2.339522 6.967829 5.484533 0.000000 4.871091 5.468005 1.008317 3.195593 2.394844 4.535760 5.945691 2.148095 4.251595 1.997971 6.183599 3.076018 3.697891 5.484599 6.967873 2.339379 2.935410 6.247954 0.000000 6.496054 2.768218 4.445784 2.828810 4.883600 4.199017 2.164459 4.191474 3.051529 3.900442 1.091592 3.640350 4.891609 2.503855 3.072927 5.244006 3.907629 3.489403 5.341879 0.000000 7.935758 3.432683 5.849874 4.135805 6.411526 5.438760 2.168881 5.346590 4.219612 5.361608 1.093880 4.852925 6.327834 2.499292 2.511372 6.307065 4.788285 4.011852 6.813506 1.772574 0.000000 6.966241 2.775742 5.990284 4.012204 5.936975 4.557473 2.177248 5.893552 3.633666 5.190846 1.093288 5.410690 5.564806 3.076420 2.527709 6.958842 5.514758 3.020140 6.871004 1.773576 1.772927 0.000000 7.936470 5.850028 3.432661 4.135889 5.439276 6.411965 5.346162 2.168884 5.361856 4.219856 4.853487 1.093880 6.328386 4.786987 6.306333 2.511365 2.499292 6.813607 4.012246 3.981948 4.854071 5.721949 0.000000 6.497129 4.445972 2.768176 2.828902 4.199842 4.884288 4.190650 2.164442 3.900819 3.051928 3.639883 1.091592 4.892484 3.906017 5.243021 3.072915 2.503801 5.341976 3.489983 2.618175 3.980672 4.371198 1.772577 0.000000 6.967338 5.990428 2.775675 4.012252 4.558296 5.937584 5.892864 2.177244 5.191139 3.634012 5.410131 1.093286 5.565641 5.513525 6.958019 2.527724 3.076408 6.871057 3.020850 4.370892 5.720745 6.096024 1.772933 1.773576 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7199,.0003,.3178;-.5562,-2.3113,-.3722;-.5567,2.3113,-.3712;-.6376,0,-.3565;1.4199,1.1876,-.0485;1.4201,-1.1873,-.0489;-2.0008,-2.4599,-.5073;-2.0012,2.4596,-.5074;.0803,-1.127,-.2565;.0801,1.1272,-.2561;-2.7519,-2.3033,.8173;-2.7533,2.3025,.8165;1.983,.0002,.0402;-2.352,-1.7177,-1.2267;-2.1822,-3.4474,-.9384;-2.1825,3.4473,-.9383;-2.3517,1.7176,-1.2273;.0225,-3.1239,-.2258;.0219,3.124,-.2251;-2.5765,-1.3096,1.2335;-3.8275,-2.4275,.6615;-2.4221,-3.0485,1.5461;-3.8288,2.4266,.66;-2.578,1.3086,1.2325;-2.4242,3.0475,1.5458; 0.8121358 0.5065333 0.3309934 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= 366 RedAO= T EigKep= 2.24D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.17303756816 -1008.17303757 1 1.004786908017e+03 -4.172521448468e+03 1.258009508914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7738 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2282783156. 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= 67161 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.13D-14 1.28D-09 XBig12= 1.59D+02 6.87D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.13D-14 1.28D-09 XBig12= 4.43D+01 1.32D+00. 75 vectors produced by pass 2 Test12= 2.13D-14 1.28D-09 XBig12= 3.98D-01 9.41D-02. 75 vectors produced by pass 3 Test12= 2.13D-14 1.28D-09 XBig12= 2.83D-03 9.38D-03. 75 vectors produced by pass 4 Test12= 2.13D-14 1.28D-09 XBig12= 9.01D-06 4.07D-04. 61 vectors produced by pass 5 Test12= 2.13D-14 1.28D-09 XBig12= 1.43D-08 1.36D-05. 23 vectors produced by pass 6 Test12= 2.13D-14 1.28D-09 XBig12= 1.74D-11 4.58D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.28D-09 XBig12= 2.35D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 462 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.028 -0.002 154.898 4.467 0.006 90.793 225.860 -0.006 232.233 13.110 0.021 133.936 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5860.500S 2023-03-12T21:30:41.000 -101.54548 -14.34952 -14.34951 -14.31220 -14.31219 -14.31110 -10.30039 -10.29225 -10.29224 -10.22013 -10.22012 -10.17187 -10.17186 -9.46047 -7.22500 -7.21569 -7.21454 -1.04656 -0.98095 -0.95557 -0.89827 -0.88309 -0.83338 -0.77080 -0.76852 -0.68381 -0.67362 -0.63950 -0.61435 -0.57748 -0.57302 -0.50130 -0.50085 -0.48150 -0.47832 -0.45585 -0.44424 -0.43849 -0.43328 -0.41964 -0.39458 -0.38996 -0.38104 -0.37555 -0.36495 -0.36375 -0.36053 -0.31514 -0.29662 -0.27863 -0.27814 -0.25986 -0.24756 -0.02923 -0.01586 -0.00620 0.00176 0.01175 0.01474 0.02003 0.02997 0.03149 0.03318 0.05006 0.05221 0.05981 0.06316 0.07068 0.07485 0.07532 0.08098 0.08348 0.09198 0.09752 0.10830 0.11228 0.11285 0.12000 0.12310 0.12926 0.13022 0.13545 0.13863 0.15233 0.15822 0.16458 0.16502 0.16726 0.17372 0.17913 0.18558 0.18771 0.19167 0.20104 0.20116 0.20589 0.21394 0.21930 0.21939 0.22520 0.23051 0.23146 0.23742 0.24112 0.24589 0.24637 0.25128 0.26256 0.26892 0.27011 0.27398 0.27648 0.28660 0.28837 0.29663 0.30844 0.30993 0.31182 0.31428 0.33200 0.33507 0.34319 0.34810 0.35474 0.36236 0.36616 0.37728 0.38843 0.40248 0.40565 0.40759 0.43147 0.43941 0.44528 0.45532 0.46658 0.48239 0.48829 0.49662 0.52012 0.52104 0.53501 0.55592 0.56895 0.57004 0.58362 0.59139 0.60755 0.61483 0.62280 0.63781 0.63876 0.65298 0.65434 0.67277 0.67516 0.67881 0.68790 0.70254 0.70934 0.71566 0.72432 0.73992 0.75499 0.75562 0.77244 0.78290 0.80622 0.81953 0.83637 0.83814 0.85192 0.86043 0.87368 0.88163 0.88400 0.89222 0.89338 0.91201 0.91603 0.92510 0.94067 0.94866 0.95605 0.95613 0.96806 0.97458 0.99937 1.00560 1.01313 1.03206 1.04052 1.07476 1.11694 1.11825 1.11922 1.14378 1.16734 1.18233 1.22074 1.23053 1.24287 1.24676 1.27927 1.30167 1.32244 1.33362 1.36583 1.37689 1.39620 1.40121 1.40617 1.41285 1.42327 1.45987 1.46095 1.51436 1.53663 1.53665 1.54695 1.55424 1.57062 1.57168 1.57714 1.59414 1.60929 1.61007 1.64098 1.65128 1.66331 1.66760 1.68174 1.69955 1.71296 1.71507 1.73908 1.75369 1.76913 1.77454 1.78235 1.78310 1.79077 1.83435 1.88647 1.91095 1.91944 1.92813 1.94965 1.95007 1.99248 2.02363 2.02677 2.05934 2.09788 2.09971 2.15048 2.15304 2.16351 2.17183 2.17820 2.18526 2.23221 2.28111 2.30569 2.30941 2.31549 2.31974 2.34241 2.34591 2.38153 2.42423 2.43588 2.44558 2.45795 2.47727 2.48366 2.49754 2.49845 2.51236 2.52473 2.53429 2.55754 2.57086 2.58991 2.59836 2.60874 2.62144 2.62412 2.63828 2.65037 2.66397 2.69339 2.69433 2.71178 2.72328 2.73593 2.76969 2.78703 2.79642 2.81249 2.82468 2.83991 2.85422 2.86270 2.88732 2.88822 2.89701 2.92175 2.92653 2.93688 2.95700 2.97106 3.06206 3.19833 3.22047 3.26672 3.29083 3.30525 3.44849 3.51314 3.56881 3.61633 3.63049 3.63466 3.69155 3.72952 3.79233 3.79610 3.80905 3.82225 3.83131 3.85052 3.90707 3.92625 3.94261 3.94651 3.96472 4.20693 4.22113 4.30969 4.45117 4.45715 4.77634 4.79899 4.86107 4.88265 5.12285 5.25698 5.29779 9.79654 23.79590 23.84744 23.85590 23.87524 23.89556 23.96002 23.97325 25.83824 26.16132 26.63520 35.49669 35.60832 35.67168 35.71538 35.74831 215.78839 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.438557 -0.284548 -0.284992 -0.232494 -0.030427 -0.030480 -0.164411 -0.164138 -0.011481 -0.011376 -0.384912 -0.385067 -0.514760 0.163389 0.142626 0.142600 0.163385 0.295616 0.295775 0.149747 0.139525 0.139296 0.139520 0.149753 0.139297 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N N N N C C C C C C C 0.438557 0.011068 0.010783 -0.232494 -0.030427 -0.030480 0.141604 0.141847 -0.011481 -0.011376 0.043657 0.043503 -0.514760 0.00000 -1.96389988e+00 1.76516416e-05 -1.39532235e-01 1.72028061e+02 -1.56273488e-03 1.54898366e+02 4.46742701e+00 6.37202871e-03 9.07925471e+01 -0.0013 0.0003 0.0004 1.4690 2.1892 3.5512 41.9246 56.8713 69.3688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9234 56.8712 69.3688 79.6210 148.6988 172.3915 174.6115 187.8229 192.1083 232.4350 251.0749 307.5103 354.4452 428.3696 436.6283 489.8682 497.2763 529.1294 535.9943 634.2090 670.6159 676.0914 743.3424 803.1687 812.8560 823.6469 864.6127 911.4422 941.4878 988.8898 1027.0089 1087.1697 1096.3513 1123.2743 1162.1982 1162.8992 1193.7742 1248.4465 1278.2318 1339.7626 1343.1729 1374.7113 1384.6079 1405.7979 1413.5772 1415.0864 1431.8829 1481.2944 1482.9096 1490.5141 1494.0296 1501.8850 1508.2486 1564.6041 1567.5289 1611.8770 1628.2914 3026.9158 3027.7694 3051.1250 3051.3906 3084.5332 3084.8591 3097.4857 3098.1043 3114.7330 3116.2352 3636.0776 3636.7354 3.0575 4.3778 3.1626 2.8899 1.9104 10.0805 8.3586 2.0115 4.6653 2.0843 1.2309 2.1359 4.9581 3.8734 5.5265 1.2137 1.0873 3.2857 5.4716 3.0438 3.6543 12.1401 11.0255 1.2795 1.3621 9.1190 3.7207 2.2095 3.0331 10.1752 2.7433 2.4391 2.0725 1.7730 3.2494 2.3258 2.2837 5.1169 2.6918 1.1730 1.3781 1.6050 1.3321 1.4298 1.2785 1.4287 1.9782 1.0789 1.1164 1.0525 1.0666 1.0692 1.0628 4.0995 2.9833 6.8058 4.1824 1.0355 1.0356 1.0613 1.0613 1.1035 1.1034 1.1008 1.1007 1.1040 1.1035 1.0773 1.0774 0.0032 0.0083 0.0090 0.0108 0.0249 0.1765 0.1502 0.0418 0.1014 0.0663 0.0457 0.1190 0.3670 0.4188 0.6208 0.1716 0.1584 0.5420 0.9262 0.7213 0.9683 3.2695 3.5894 0.4863 0.5302 3.6449 1.6388 1.0815 1.5840 5.8626 1.7048 1.6985 1.4677 1.3180 2.5859 1.8532 1.9175 4.6989 2.5913 1.2405 1.4649 1.7871 1.5046 1.6649 1.5051 1.6856 2.3897 1.3948 1.4465 1.3777 1.4027 1.4210 1.4245 5.9128 4.3189 10.4182 6.5335 5.5900 5.5938 5.8212 5.8224 6.1857 6.1867 6.2226 6.2247 6.3103 6.3137 8.3917 8.3957 0.2584 1.7006 1.0212 0.0334 1.0845 2.0335 0.5592 0.7126 4.1469 0.0610 1.6352 0.1460 12.6866 2.5920 12.1711 135.1272 14.3666 12.4738 2.4033 5.1265 0.0003 1.2261 0.1528 11.4137 11.0377 30.9876 55.1540 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1008.1730376 4.384E-9 1.214E-5 0.2025328 0.2159995 -1007.9570381 -1007.9560939 -1008.0117582 -5.7021907,8.5405663,-2.8383756,-0.0267545,-0.4267294,0.1948227 C01 [X(C7H12Cl1N5)] -1.96614 -0.0066935 0.1030558 -1.1128415 -0.0044792 0.1120635 -0.0050276 -0.0617037 0.0011479 0.1432511 0.001207 -0.1114414 -0.8561332 0.5848493 -0.061974 0.6848431 -1.2335819 -0.0801413 0.0554413 -0.235835 -0.4550148 -0.8503128 -0.5805256 -0.0826147 -0.6846006 -1.2497919 0.0518354 0.0298205 0.2069492 -0.444783 -0.6921471 0.0019847 0.0402301 0.0022355 -1.8202921 -0.0272088 0.0197383 -0.0273599 -0.2666178 -1.6625259 -0.6411434 0.1194651 -0.4170416 -1.1890241 0.0301114 0.1916294 0.0689843 -0.2477544 -1.6675394 0.6342411 0.1421169 0.4077356 -1.1794036 -0.0623074 0.2065696 -0.1009093 -0.252353 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0.000038749 -0.000000096 0.000011452 -0.000039750 0.000004302 -0.000017197 0.000006886 0.000026187 -0.000018540 -0.000006747 0.000017431 -0.000023119 0.000030668 0.000002487 -0.000020040 -0.000026968 0.000006573 -0.000005616 0.000003302 -0.000011872 -0.000005635 -0.000001920 -0.000011839 -0.000021495 0.000000737 0.000001066 0.000007049 0.000001158 -0.000010955 0.000001809 -0.000005427 -0.000001175 0.000002207 0.000005085 -0.000001723 0.000007297 -0.000001527 -0.000009670 -0.000002856 -0.000004622 -0.000003618 -0.000003577 0.000003998 -0.000007810 0.000000329 0.000003061 0.000004436 0.000006770 -0.000000533 -0.000001229 -0.000001860 -0.000004167 0.000006709 0.000006757 0.000000646 -0.000000942 -0.000000042 -0.000003550 0.000004132 -0.000001933 0.000003595 0.000006947 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6088,.0129,-.2345;-.6852,2.3029,.4163;-.6742,-2.319,.3347;-.7604,-.008,.3588;1.3053,-1.1855,.0683;1.2996,1.1889,.1101;-2.1324,2.446,.5272;-2.1206,-2.4728,.4415;-.0436,1.1222,.2918;-.0383,-1.1316,.252;-2.8584,2.311,-.8137;-2.8484,-2.2942,-.8932;1.867,.0044,.0109;-2.4949,1.6905,1.2268;-2.3242,3.4254,.972;-2.3073,-3.4682,.8517;-2.4861,-1.7442,1.1676;-.1058,3.1192,.2948;-.0909,-3.1278,.1851;-2.6728,1.325,-1.2438;-3.937,2.4301,-.6758;-2.517,3.0695,-1.5231;-3.9263,-2.4232,-.7589;-2.6679,-1.2928,-1.2885;-2.504,-3.0256,-1.6292; Gaussian 16 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6088,.0129,-.2345;-.6852,2.3029,.4163;-.6742,-2.319,.3347;-.7604,-.008,.3588;1.3053,-1.1855,.0683;1.2996,1.1889,.1101;-2.1324,2.446,.5272;-2.1206,-2.4728,.4415;-.0436,1.1222,.2918;-.0383,-1.1316,.252;-2.8584,2.311,-.8137;-2.8484,-2.2942,-.8932;1.867,.0044,.0109;-2.4949,1.6905,1.2268;-2.3242,3.4254,.972;-2.3073,-3.4682,.8517;-2.4861,-1.7442,1.1676;-.1058,3.1192,.2948;-.0909,-3.1278,.1851;-2.6728,1.325,-1.2438;-3.937,2.4301,-.6758;-2.517,3.0695,-1.5231;-3.9263,-2.4232,-.7589;-2.6679,-1.2928,-1.2885;-2.504,-3.0256,-1.6292; oldchk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/gas/CONF3/opt-b3lyp-p #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Simazine/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 379 A 366 A 366 581 379 53 53 901.5722981211 25 25 25 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 -0.0203041524 0.000000 4.909734 0.000000 4.909724 4.622654 0.000000 4.409355 2.312806 2.312791 0.000000 2.614211 4.031373 2.296495 2.395438 0.000000 2.614213 2.296503 4.031354 2.395431 2.374823 0.000000 6.281746 1.458463 4.986811 2.816415 5.021485 3.678622 0.000000 6.281793 4.986821 1.458459 2.816418 3.678665 5.021503 4.919518 0.000000 3.853255 1.349490 3.498769 1.339986 2.682354 1.357094 2.484043 4.154525 0.000000 3.853256 3.498789 1.349470 1.339990 1.357099 2.682353 4.154520 2.484061 2.254194 0.000000 6.887740 2.497180 5.246546 3.339678 5.508128 4.404699 1.530738 5.000421 3.249337 4.576068 0.000000 6.888541 5.246687 2.497146 3.339751 4.405321 5.508614 4.999904 1.530736 4.576329 3.249635 4.605832 0.000000 1.759011 3.458437 3.458420 2.650381 1.317121 1.317125 4.714047 4.714081 2.231315 2.231315 5.322520 5.323156 0.000000 6.496539 2.075380 4.493062 2.578152 4.904612 3.987100 1.091643 4.253270 2.684423 3.866528 2.163493 4.527421 4.831949 0.000000 6.949849 2.062788 6.010589 3.822216 5.937171 4.344672 1.092703 5.925534 3.311832 5.148822 2.171607 6.038838 5.494770 1.761812 0.000000 6.949680 6.010564 2.062795 3.822200 4.344539 5.937061 5.925663 1.092703 5.148759 3.311762 6.039542 2.171607 5.494630 5.175788 6.894724 0.000000 6.496221 4.492988 2.075402 2.578115 3.986852 4.904387 4.253555 1.091647 3.866392 2.684290 4.528605 2.163477 4.831680 3.435262 5.175865 1.761824 0.000000 4.871058 1.008324 5.467961 3.195566 4.535731 2.394813 2.148044 5.945671 1.997950 4.251568 3.075507 6.183670 3.697863 2.935572 2.339522 6.967829 5.484533 0.000000 4.871091 5.468005 1.008317 3.195593 2.394844 4.535760 5.945691 2.148095 4.251595 1.997971 6.183599 3.076018 3.697891 5.484599 6.967873 2.339379 2.935410 6.247954 0.000000 6.496054 2.768218 4.445784 2.828810 4.883600 4.199017 2.164459 4.191474 3.051529 3.900442 1.091592 3.640350 4.891609 2.503855 3.072927 5.244006 3.907629 3.489403 5.341879 0.000000 7.935758 3.432683 5.849874 4.135805 6.411526 5.438760 2.168881 5.346590 4.219612 5.361608 1.093880 4.852925 6.327834 2.499292 2.511372 6.307065 4.788285 4.011852 6.813506 1.772574 0.000000 6.966241 2.775742 5.990284 4.012204 5.936975 4.557473 2.177248 5.893552 3.633666 5.190846 1.093288 5.410690 5.564806 3.076420 2.527709 6.958842 5.514758 3.020140 6.871004 1.773576 1.772927 0.000000 7.936470 5.850028 3.432661 4.135889 5.439276 6.411965 5.346162 2.168884 5.361856 4.219856 4.853487 1.093880 6.328386 4.786987 6.306333 2.511365 2.499292 6.813607 4.012246 3.981948 4.854071 5.721949 0.000000 6.497129 4.445972 2.768176 2.828902 4.199842 4.884288 4.190650 2.164442 3.900819 3.051928 3.639883 1.091592 4.892484 3.906017 5.243021 3.072915 2.503801 5.341976 3.489983 2.618175 3.980672 4.371198 1.772577 0.000000 6.967338 5.990428 2.775675 4.012252 4.558296 5.937584 5.892864 2.177244 5.191139 3.634012 5.410131 1.093286 5.565641 5.513525 6.958019 2.527724 3.076408 6.871057 3.020850 4.370892 5.720745 6.096024 1.772933 1.773576 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7199,.0003,.3178;-.5562,-2.3113,-.3722;-.5567,2.3113,-.3712;-.6376,0,-.3565;1.4199,1.1876,-.0485;1.4201,-1.1873,-.0489;-2.0008,-2.4599,-.5073;-2.0012,2.4596,-.5074;.0803,-1.127,-.2565;.0801,1.1272,-.2561;-2.7519,-2.3033,.8173;-2.7533,2.3025,.8165;1.983,.0002,.0402;-2.352,-1.7177,-1.2267;-2.1822,-3.4474,-.9384;-2.1825,3.4473,-.9383;-2.3517,1.7176,-1.2273;.0225,-3.1239,-.2258;.0219,3.124,-.2251;-2.5765,-1.3096,1.2335;-3.8275,-2.4275,.6615;-2.4221,-3.0485,1.5461;-3.8288,2.4266,.66;-2.578,1.3086,1.2325;-2.4242,3.0475,1.5458; 0.8121358 0.5065333 0.3309934 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= 366 RedAO= T EigKep= 2.24D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.17303756819 -1008.17303757 1 1.004786909685e+03 -4.172521449325e+03 1.258009508103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 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. PT85S 2023-03-12T21:30:53.000 -101.54548 -14.34952 -14.34951 -14.31220 -14.31219 -14.31110 -10.30039 -10.29225 -10.29224 -10.22013 -10.22012 -10.17187 -10.17186 -9.46047 -7.22500 -7.21569 -7.21454 -1.04656 -0.98095 -0.95557 -0.89827 -0.88309 -0.83338 -0.77080 -0.76852 -0.68381 -0.67362 -0.63950 -0.61435 -0.57748 -0.57302 -0.50130 -0.50085 -0.48150 -0.47832 -0.45585 -0.44424 -0.43849 -0.43328 -0.41964 -0.39458 -0.38996 -0.38104 -0.37555 -0.36495 -0.36375 -0.36053 -0.31514 -0.29662 -0.27863 -0.27814 -0.25986 -0.24756 -0.02923 -0.01586 -0.00620 0.00176 0.01175 0.01474 0.02003 0.02997 0.03149 0.03318 0.05006 0.05221 0.05981 0.06316 0.07068 0.07485 0.07532 0.08098 0.08348 0.09198 0.09752 0.10830 0.11228 0.11285 0.12000 0.12310 0.12926 0.13022 0.13545 0.13863 0.15233 0.15822 0.16458 0.16502 0.16726 0.17372 0.17913 0.18558 0.18771 0.19167 0.20104 0.20116 0.20589 0.21394 0.21930 0.21939 0.22520 0.23051 0.23146 0.23742 0.24112 0.24589 0.24637 0.25128 0.26256 0.26892 0.27011 0.27398 0.27648 0.28660 0.28837 0.29663 0.30844 0.30993 0.31182 0.31428 0.33200 0.33507 0.34319 0.34810 0.35474 0.36236 0.36616 0.37728 0.38843 0.40248 0.40565 0.40759 0.43147 0.43941 0.44528 0.45532 0.46658 0.48239 0.48829 0.49662 0.52012 0.52104 0.53501 0.55592 0.56895 0.57004 0.58362 0.59139 0.60755 0.61483 0.62280 0.63781 0.63876 0.65298 0.65434 0.67277 0.67516 0.67881 0.68790 0.70254 0.70934 0.71566 0.72432 0.73992 0.75499 0.75562 0.77244 0.78290 0.80622 0.81953 0.83637 0.83814 0.85192 0.86043 0.87368 0.88163 0.88400 0.89222 0.89338 0.91201 0.91603 0.92510 0.94067 0.94866 0.95605 0.95613 0.96806 0.97458 0.99937 1.00560 1.01313 1.03206 1.04052 1.07476 1.11694 1.11825 1.11922 1.14378 1.16734 1.18233 1.22074 1.23053 1.24287 1.24676 1.27927 1.30167 1.32244 1.33362 1.36583 1.37689 1.39620 1.40121 1.40617 1.41285 1.42327 1.45987 1.46095 1.51436 1.53663 1.53665 1.54695 1.55424 1.57062 1.57168 1.57714 1.59414 1.60929 1.61007 1.64098 1.65128 1.66331 1.66760 1.68174 1.69955 1.71296 1.71507 1.73908 1.75369 1.76913 1.77454 1.78235 1.78310 1.79077 1.83435 1.88647 1.91095 1.91944 1.92813 1.94965 1.95007 1.99248 2.02363 2.02677 2.05934 2.09788 2.09971 2.15048 2.15304 2.16351 2.17183 2.17820 2.18526 2.23221 2.28111 2.30569 2.30941 2.31549 2.31974 2.34241 2.34591 2.38153 2.42423 2.43588 2.44558 2.45795 2.47727 2.48366 2.49754 2.49845 2.51236 2.52473 2.53429 2.55754 2.57086 2.58991 2.59836 2.60874 2.62144 2.62412 2.63828 2.65037 2.66397 2.69339 2.69433 2.71178 2.72328 2.73593 2.76969 2.78703 2.79642 2.81249 2.82468 2.83991 2.85422 2.86270 2.88732 2.88822 2.89701 2.92175 2.92653 2.93688 2.95700 2.97106 3.06206 3.19833 3.22047 3.26672 3.29083 3.30525 3.44849 3.51314 3.56881 3.61633 3.63049 3.63466 3.69155 3.72952 3.79233 3.79610 3.80905 3.82225 3.83131 3.85052 3.90707 3.92625 3.94261 3.94651 3.96472 4.20693 4.22113 4.30969 4.45117 4.45715 4.77634 4.79899 4.86107 4.88265 5.12285 5.25698 5.29779 9.79654 23.79590 23.84744 23.85589 23.87524 23.89556 23.96002 23.97325 25.83824 26.16132 26.63520 35.49669 35.60832 35.67168 35.71538 35.74831 215.78839 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.438557 -0.284549 -0.284992 -0.232494 -0.030426 -0.030480 -0.164411 -0.164139 -0.011481 -0.011376 -0.384912 -0.385068 -0.514760 0.163389 0.142626 0.142600 0.163386 0.295616 0.295775 0.149747 0.139525 0.139296 0.139520 0.149753 0.139298 -0.00000 -4.9917 0.0001 -0.3547 5.0043 -90.4063 -71.2247 -86.5189 -0.0015 0.5017 -0.0036 -7.6897 11.4919 -3.8023 -0.0015 0.5017 -0.0036 -23.5561 0.0021 -0.6181 -23.4548 0.0010 -4.7813 2.9193 0.0043 -5.0610 0.0006 -2493.7250 -1436.0537 -243.4710 0.0088 24.4329 -0.0201 -0.0036 9.3662 -0.0019 -692.8360 -465.0570 -323.1970 -0.0076 12.1541 -0.0032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS DAVIDVAR 2023-03-12T00:00:00.000 0 Wavefunction Simazine/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1008.1730376 RMSD=6.395e-09 Dipole=-1.9661392,-0.0066982,0.1030543 Quadrupole=-5.7021961,8.5405634,-2.8383673,-0.026766,-0.4267274,0.1948212 PG=C01 [X(C7H12Cl1N5)] 0 3.6087651767 0.0129008047 -0.2344954745 0 -0.6851609918 2.3029091202 0.4163086625 0 -0.6741830411 -2.3190105708 0.3346598427 0 -0.7604482261 -0.0079550486 0.3587604703 0 1.3052506066 -1.18552081 0.0683319417 0 1.2995889439 1.1889273794 0.1101422274 0 -2.1323524218 2.445963166 0.5271527966 0 -2.1205722777 -2.4727942269 0.4414789634 0 -0.0436353646 1.1222037176 0.2918020926 0 -0.0382771879 -1.1316325996 0.2520323535 0 -2.8584129598 2.3109734619 -0.8136579103 0 -2.848442666 -2.2941604261 -0.8932302553 0 1.8669696131 0.0044273044 0.0108533367 0 -2.4949245949 1.6905422736 1.2268425403 0 -2.3241506871 3.4254341144 0.9719563302 0 -2.3073236269 -3.4682200921 0.8516624308 0 -2.4861270637 -1.7441966263 1.1675705354 0 -0.1058074757 3.1191836435 0.2948097159 0 -0.0908962287 -3.1277900598 0.1851408137 0 -2.6728277297 1.3250129616 -1.2437902335 0 -3.9370084756 2.4300980945 -0.6757645301 0 -2.517007566 3.0695085832 -1.5231257541 0 -3.9263365743 -2.4232497036 -0.7588621799 0 -2.6679388178 -1.292776331 -1.2884794434 0 -2.5040245312 -3.0255783163 -1.629217888 Gaussian 16 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6088,.0129,-.2345;-.6852,2.3029,.4163;-.6742,-2.319,.3347;-.7604,-.008,.3588;1.3053,-1.1855,.0683;1.2996,1.1889,.1101;-2.1324,2.446,.5272;-2.1206,-2.4728,.4415;-.0436,1.1222,.2918;-.0383,-1.1316,.252;-2.8584,2.311,-.8137;-2.8484,-2.2942,-.8932;1.867,.0044,.0109;-2.4949,1.6905,1.2268;-2.3242,3.4254,.972;-2.3073,-3.4682,.8517;-2.4861,-1.7442,1.1676;-.1058,3.1192,.2948;-.0909,-3.1278,.1851;-2.6728,1.325,-1.2438;-3.937,2.4301,-.6758;-2.517,3.0695,-1.5231;-3.9263,-2.4232,-.7589;-2.6679,-1.2928,-1.2885;-2.504,-3.0256,-1.6292; oldchk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/gas/CONF3/opt-b3lyp-p #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Simazine/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 379 A 366 A 366 581 379 53 53 901.5722981211 25 25 25 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 -0.0203041524 0.000000 4.909734 0.000000 4.909724 4.622654 0.000000 4.409355 2.312806 2.312791 0.000000 2.614211 4.031373 2.296495 2.395438 0.000000 2.614213 2.296503 4.031354 2.395431 2.374823 0.000000 6.281746 1.458463 4.986811 2.816415 5.021485 3.678622 0.000000 6.281793 4.986821 1.458459 2.816418 3.678665 5.021503 4.919518 0.000000 3.853255 1.349490 3.498769 1.339986 2.682354 1.357094 2.484043 4.154525 0.000000 3.853256 3.498789 1.349470 1.339990 1.357099 2.682353 4.154520 2.484061 2.254194 0.000000 6.887740 2.497180 5.246546 3.339678 5.508128 4.404699 1.530738 5.000421 3.249337 4.576068 0.000000 6.888541 5.246687 2.497146 3.339751 4.405321 5.508614 4.999904 1.530736 4.576329 3.249635 4.605832 0.000000 1.759011 3.458437 3.458420 2.650381 1.317121 1.317125 4.714047 4.714081 2.231315 2.231315 5.322520 5.323156 0.000000 6.496539 2.075380 4.493062 2.578152 4.904612 3.987100 1.091643 4.253270 2.684423 3.866528 2.163493 4.527421 4.831949 0.000000 6.949849 2.062788 6.010589 3.822216 5.937171 4.344672 1.092703 5.925534 3.311832 5.148822 2.171607 6.038838 5.494770 1.761812 0.000000 6.949680 6.010564 2.062795 3.822200 4.344539 5.937061 5.925663 1.092703 5.148759 3.311762 6.039542 2.171607 5.494630 5.175788 6.894724 0.000000 6.496221 4.492988 2.075402 2.578115 3.986852 4.904387 4.253555 1.091647 3.866392 2.684290 4.528605 2.163477 4.831680 3.435262 5.175865 1.761824 0.000000 4.871058 1.008324 5.467961 3.195566 4.535731 2.394813 2.148044 5.945671 1.997950 4.251568 3.075507 6.183670 3.697863 2.935572 2.339522 6.967829 5.484533 0.000000 4.871091 5.468005 1.008317 3.195593 2.394844 4.535760 5.945691 2.148095 4.251595 1.997971 6.183599 3.076018 3.697891 5.484599 6.967873 2.339379 2.935410 6.247954 0.000000 6.496054 2.768218 4.445784 2.828810 4.883600 4.199017 2.164459 4.191474 3.051529 3.900442 1.091592 3.640350 4.891609 2.503855 3.072927 5.244006 3.907629 3.489403 5.341879 0.000000 7.935758 3.432683 5.849874 4.135805 6.411526 5.438760 2.168881 5.346590 4.219612 5.361608 1.093880 4.852925 6.327834 2.499292 2.511372 6.307065 4.788285 4.011852 6.813506 1.772574 0.000000 6.966241 2.775742 5.990284 4.012204 5.936975 4.557473 2.177248 5.893552 3.633666 5.190846 1.093288 5.410690 5.564806 3.076420 2.527709 6.958842 5.514758 3.020140 6.871004 1.773576 1.772927 0.000000 7.936470 5.850028 3.432661 4.135889 5.439276 6.411965 5.346162 2.168884 5.361856 4.219856 4.853487 1.093880 6.328386 4.786987 6.306333 2.511365 2.499292 6.813607 4.012246 3.981948 4.854071 5.721949 0.000000 6.497129 4.445972 2.768176 2.828902 4.199842 4.884288 4.190650 2.164442 3.900819 3.051928 3.639883 1.091592 4.892484 3.906017 5.243021 3.072915 2.503801 5.341976 3.489983 2.618175 3.980672 4.371198 1.772577 0.000000 6.967338 5.990428 2.775675 4.012252 4.558296 5.937584 5.892864 2.177244 5.191139 3.634012 5.410131 1.093286 5.565641 5.513525 6.958019 2.527724 3.076408 6.871057 3.020850 4.370892 5.720745 6.096024 1.772933 1.773576 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7199,.0003,.3178;-.5562,-2.3113,-.3722;-.5567,2.3113,-.3712;-.6376,0,-.3565;1.4199,1.1876,-.0485;1.4201,-1.1873,-.0489;-2.0008,-2.4599,-.5073;-2.0012,2.4596,-.5074;.0803,-1.127,-.2565;.0801,1.1272,-.2561;-2.7519,-2.3033,.8173;-2.7533,2.3025,.8165;1.983,.0002,.0402;-2.352,-1.7177,-1.2267;-2.1822,-3.4474,-.9384;-2.1825,3.4473,-.9383;-2.3517,1.7176,-1.2273;.0225,-3.1239,-.2258;.0219,3.124,-.2251;-2.5765,-1.3096,1.2335;-3.8275,-2.4275,.6615;-2.4221,-3.0485,1.5461;-3.8288,2.4266,.66;-2.578,1.3086,1.2325;-2.4242,3.0475,1.5458; 0.8121358 0.5065333 0.3309934 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= 366 RedAO= T EigKep= 2.24D-05 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 377 377 377 377 377 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.17303756819 -1008.17303757 1 1.004786909685e+03 -4.172521449325e+03 1.258009508103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324326197 LenY= 11324182115 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 5.0922 243.48 0.0438 0.000 52 55 0.24728 53 54 0.65057 -1007.98590367 2 Singlet-A 5.4090 229.22 0.0002 0.000 50 54 0.69001 51 55 0.10683 3 Singlet-A 5.4426 227.80 0.0026 0.000 51 54 0.61805 52 54 0.32723 4 Singlet-A 5.6040 221.24 0.0128 0.000 51 54 -0.31860 52 54 0.54752 53 55 0.29268 5 Singlet-A 5.7707 214.85 0.0344 0.000 51 55 0.59162 52 55 0.25260 53 56 -0.24176 6 Singlet-A 5.8074 213.49 0.0182 0.000 51 55 0.30808 52 55 -0.12293 52 57 -0.14676 53 56 0.58678 7 Singlet-A 5.8268 212.78 0.1991 0.000 50 55 0.16206 52 54 -0.26466 52 56 -0.16502 53 55 0.57284 53 57 0.15198 8 Singlet-A 5.9350 208.90 0.0214 0.000 50 55 0.67559 53 55 -0.13466 9 Singlet-A 6.0109 206.27 0.0155 0.000 52 56 -0.39166 52 58 0.13247 53 55 -0.18680 53 57 0.51535 10 Singlet-A 6.0930 203.49 0.3979 0.000 51 55 -0.17435 52 55 0.54903 53 54 -0.20557 53 56 0.17355 53 58 -0.26161 PT3299.500S 2023-03-12T21:37:52.000 -101.54548 -14.34952 -14.34951 -14.31220 -14.31219 -14.31110 -10.30039 -10.29225 -10.29224 -10.22013 -10.22012 -10.17187 -10.17186 -9.46047 -7.22500 -7.21569 -7.21454 -1.04656 -0.98095 -0.95557 -0.89827 -0.88309 -0.83338 -0.77080 -0.76852 -0.68381 -0.67362 -0.63950 -0.61435 -0.57748 -0.57302 -0.50130 -0.50085 -0.48150 -0.47832 -0.45585 -0.44424 -0.43849 -0.43328 -0.41964 -0.39458 -0.38996 -0.38104 -0.37555 -0.36495 -0.36375 -0.36053 -0.31514 -0.29662 -0.27863 -0.27814 -0.25986 -0.24756 -0.02923 -0.01586 -0.00620 0.00176 0.01175 0.01474 0.02003 0.02997 0.03149 0.03318 0.05006 0.05221 0.05981 0.06316 0.07068 0.07485 0.07532 0.08098 0.08348 0.09198 0.09752 0.10830 0.11228 0.11285 0.12000 0.12310 0.12926 0.13022 0.13545 0.13863 0.15233 0.15822 0.16458 0.16502 0.16726 0.17372 0.17913 0.18558 0.18771 0.19167 0.20104 0.20116 0.20589 0.21394 0.21930 0.21939 0.22520 0.23051 0.23146 0.23742 0.24112 0.24589 0.24637 0.25128 0.26256 0.26892 0.27011 0.27398 0.27648 0.28660 0.28837 0.29663 0.30844 0.30993 0.31182 0.31428 0.33200 0.33507 0.34319 0.34810 0.35474 0.36236 0.36616 0.37728 0.38843 0.40248 0.40565 0.40759 0.43147 0.43941 0.44528 0.45532 0.46658 0.48239 0.48829 0.49662 0.52012 0.52104 0.53501 0.55592 0.56895 0.57004 0.58362 0.59139 0.60755 0.61483 0.62280 0.63781 0.63876 0.65298 0.65434 0.67277 0.67516 0.67881 0.68790 0.70254 0.70934 0.71566 0.72432 0.73992 0.75499 0.75562 0.77244 0.78290 0.80622 0.81953 0.83637 0.83814 0.85192 0.86043 0.87368 0.88163 0.88400 0.89222 0.89338 0.91201 0.91603 0.92510 0.94067 0.94866 0.95605 0.95613 0.96806 0.97458 0.99937 1.00560 1.01313 1.03206 1.04052 1.07476 1.11694 1.11825 1.11922 1.14378 1.16734 1.18233 1.22074 1.23053 1.24287 1.24676 1.27927 1.30167 1.32244 1.33362 1.36583 1.37689 1.39620 1.40121 1.40617 1.41285 1.42327 1.45987 1.46095 1.51436 1.53663 1.53665 1.54695 1.55424 1.57062 1.57168 1.57714 1.59414 1.60929 1.61007 1.64098 1.65128 1.66331 1.66760 1.68174 1.69955 1.71296 1.71507 1.73908 1.75369 1.76913 1.77454 1.78235 1.78310 1.79077 1.83435 1.88647 1.91095 1.91944 1.92813 1.94965 1.95007 1.99248 2.02363 2.02677 2.05934 2.09788 2.09971 2.15048 2.15304 2.16351 2.17183 2.17820 2.18526 2.23221 2.28111 2.30569 2.30941 2.31549 2.31974 2.34241 2.34591 2.38153 2.42423 2.43588 2.44558 2.45795 2.47727 2.48366 2.49754 2.49845 2.51236 2.52473 2.53429 2.55754 2.57086 2.58991 2.59836 2.60874 2.62144 2.62412 2.63828 2.65037 2.66397 2.69339 2.69433 2.71178 2.72328 2.73593 2.76969 2.78703 2.79642 2.81249 2.82468 2.83991 2.85422 2.86270 2.88732 2.88822 2.89701 2.92175 2.92653 2.93688 2.95700 2.97106 3.06206 3.19833 3.22047 3.26672 3.29083 3.30525 3.44849 3.51314 3.56881 3.61633 3.63049 3.63466 3.69155 3.72952 3.79233 3.79610 3.80905 3.82225 3.83131 3.85052 3.90707 3.92625 3.94261 3.94651 3.96472 4.20693 4.22113 4.30969 4.45117 4.45715 4.77634 4.79899 4.86107 4.88265 5.12285 5.25698 5.29779 9.79654 23.79590 23.84744 23.85589 23.87524 23.89556 23.96002 23.97325 25.83824 26.16132 26.63520 35.49669 35.60832 35.67168 35.71538 35.74831 215.78839 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 0.438557 -0.284549 -0.284992 -0.232494 -0.030426 -0.030480 -0.164411 -0.164139 -0.011481 -0.011376 -0.384912 -0.385068 -0.514760 0.163389 0.142626 0.142600 0.163386 0.295616 0.295775 0.149747 0.139525 0.139296 0.139520 0.149753 0.139298 -0.00000 -4.9917 0.0001 -0.3547 5.0043 -90.4063 -71.2247 -86.5189 -0.0015 0.5017 -0.0036 -7.6897 11.4919 -3.8023 -0.0015 0.5017 -0.0036 -23.5561 0.0021 -0.6181 -23.4548 0.0010 -4.7813 2.9193 0.0043 -5.0610 0.0006 -2493.7250 -1436.0537 -243.4710 0.0088 24.4329 -0.0201 -0.0036 9.3662 -0.0019 -692.8360 -465.0570 -323.1970 -0.0076 12.1541 -0.0032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS DAVIDVAR 2023-03-12T00:00:00.000 0 Electronic spectrum Simazine/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1008.1730376 RMSD=6.395e-09 PG=C01 [X(C7H12Cl1N5)] 0 3.6087651767 0.0129008047 -0.2344954745 0 -0.6851609918 2.3029091202 0.4163086625 0 -0.6741830411 -2.3190105708 0.3346598427 0 -0.7604482261 -0.0079550486 0.3587604703 0 1.3052506066 -1.18552081 0.0683319417 0 1.2995889439 1.1889273794 0.1101422274 0 -2.1323524218 2.445963166 0.5271527966 0 -2.1205722777 -2.4727942269 0.4414789634 0 -0.0436353646 1.1222037176 0.2918020926 0 -0.0382771879 -1.1316325996 0.2520323535 0 -2.8584129598 2.3109734619 -0.8136579103 0 -2.848442666 -2.2941604261 -0.8932302553 0 1.8669696131 0.0044273044 0.0108533367 0 -2.4949245949 1.6905422736 1.2268425403 0 -2.3241506871 3.4254341144 0.9719563302 0 -2.3073236269 -3.4682200921 0.8516624308 0 -2.4861270637 -1.7441966263 1.1675705354 0 -0.1058074757 3.1191836435 0.2948097159 0 -0.0908962287 -3.1277900598 0.1851408137 0 -2.6728277297 1.3250129616 -1.2437902335 0 -3.9370084756 2.4300980945 -0.6757645301 0 -2.517007566 3.0695085832 -1.5231257541 0 -3.9263365743 -2.4232497036 -0.7588621799 0 -2.6679388178 -1.292776331 -1.2884794434 0 -2.5040245312 -3.0255783163 -1.629217888 Gaussian 16 12-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C7H12ClN5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6088,.0129,-.2345;-.6852,2.3029,.4163;-.6742,-2.319,.3347;-.7604,-.008,.3588;1.3053,-1.1855,.0683;1.2996,1.1889,.1101;-2.1324,2.446,.5272;-2.1206,-2.4728,.4415;-.0436,1.1222,.2918;-.0383,-1.1316,.252;-2.8584,2.311,-.8137;-2.8484,-2.2942,-.8932;1.867,.0044,.0109;-2.4949,1.6905,1.2268;-2.3242,3.4254,.972;-2.3073,-3.4682,.8517;-2.4861,-1.7442,1.1676;-.1058,3.1192,.2948;-.0909,-3.1278,.1851;-2.6728,1.325,-1.2438;-3.937,2.4301,-.6758;-2.517,3.0695,-1.5231;-3.9263,-2.4232,-.7589;-2.6679,-1.2928,-1.2885;-2.504,-3.0256,-1.6292; oldchk=/home/davidvar/Almacen/Triazines/Simazine/gaussian/gas/CONF3/opt-b3lyp-p #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Simazine/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 623 A 623 903 701 53 53 901.5722981211 25 25 25 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 -0.0203041524 0.000000 4.909734 0.000000 4.909724 4.622654 0.000000 4.409355 2.312806 2.312791 0.000000 2.614211 4.031373 2.296495 2.395438 0.000000 2.614213 2.296503 4.031354 2.395431 2.374823 0.000000 6.281746 1.458463 4.986811 2.816415 5.021485 3.678622 0.000000 6.281793 4.986821 1.458459 2.816418 3.678665 5.021503 4.919518 0.000000 3.853255 1.349490 3.498769 1.339986 2.682354 1.357094 2.484043 4.154525 0.000000 3.853256 3.498789 1.349470 1.339990 1.357099 2.682353 4.154520 2.484061 2.254194 0.000000 6.887740 2.497180 5.246546 3.339678 5.508128 4.404699 1.530738 5.000421 3.249337 4.576068 0.000000 6.888541 5.246687 2.497146 3.339751 4.405321 5.508614 4.999904 1.530736 4.576329 3.249635 4.605832 0.000000 1.759011 3.458437 3.458420 2.650381 1.317121 1.317125 4.714047 4.714081 2.231315 2.231315 5.322520 5.323156 0.000000 6.496539 2.075380 4.493062 2.578152 4.904612 3.987100 1.091643 4.253270 2.684423 3.866528 2.163493 4.527421 4.831949 0.000000 6.949849 2.062788 6.010589 3.822216 5.937171 4.344672 1.092703 5.925534 3.311832 5.148822 2.171607 6.038838 5.494770 1.761812 0.000000 6.949680 6.010564 2.062795 3.822200 4.344539 5.937061 5.925663 1.092703 5.148759 3.311762 6.039542 2.171607 5.494630 5.175788 6.894724 0.000000 6.496221 4.492988 2.075402 2.578115 3.986852 4.904387 4.253555 1.091647 3.866392 2.684290 4.528605 2.163477 4.831680 3.435262 5.175865 1.761824 0.000000 4.871058 1.008324 5.467961 3.195566 4.535731 2.394813 2.148044 5.945671 1.997950 4.251568 3.075507 6.183670 3.697863 2.935572 2.339522 6.967829 5.484533 0.000000 4.871091 5.468005 1.008317 3.195593 2.394844 4.535760 5.945691 2.148095 4.251595 1.997971 6.183599 3.076018 3.697891 5.484599 6.967873 2.339379 2.935410 6.247954 0.000000 6.496054 2.768218 4.445784 2.828810 4.883600 4.199017 2.164459 4.191474 3.051529 3.900442 1.091592 3.640350 4.891609 2.503855 3.072927 5.244006 3.907629 3.489403 5.341879 0.000000 7.935758 3.432683 5.849874 4.135805 6.411526 5.438760 2.168881 5.346590 4.219612 5.361608 1.093880 4.852925 6.327834 2.499292 2.511372 6.307065 4.788285 4.011852 6.813506 1.772574 0.000000 6.966241 2.775742 5.990284 4.012204 5.936975 4.557473 2.177248 5.893552 3.633666 5.190846 1.093288 5.410690 5.564806 3.076420 2.527709 6.958842 5.514758 3.020140 6.871004 1.773576 1.772927 0.000000 7.936470 5.850028 3.432661 4.135889 5.439276 6.411965 5.346162 2.168884 5.361856 4.219856 4.853487 1.093880 6.328386 4.786987 6.306333 2.511365 2.499292 6.813607 4.012246 3.981948 4.854071 5.721949 0.000000 6.497129 4.445972 2.768176 2.828902 4.199842 4.884288 4.190650 2.164442 3.900819 3.051928 3.639883 1.091592 4.892484 3.906017 5.243021 3.072915 2.503801 5.341976 3.489983 2.618175 3.980672 4.371198 1.772577 0.000000 6.967338 5.990428 2.775675 4.012252 4.558296 5.937584 5.892864 2.177244 5.191139 3.634012 5.410131 1.093286 5.565641 5.513525 6.958019 2.527724 3.076408 6.871057 3.020850 4.370892 5.720745 6.096024 1.772933 1.773576 0.000000 C7H12ClN5 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 0 189.56139999999994 AuxInfo=1/0/N:7;8;9;10;11;12;13;1;2;3;4;5;6;14;15;16;17;18;19;20;21;22;23;24;25/rA:25nCl0N0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7199,.0003,.3178;-.5562,-2.3113,-.3722;-.5567,2.3113,-.3712;-.6376,0,-.3565;1.4199,1.1876,-.0485;1.4201,-1.1873,-.0489;-2.0008,-2.4599,-.5073;-2.0012,2.4596,-.5074;.0803,-1.127,-.2565;.0801,1.1272,-.2561;-2.7519,-2.3033,.8173;-2.7533,2.3025,.8165;1.983,.0002,.0402;-2.352,-1.7177,-1.2267;-2.1822,-3.4474,-.9384;-2.1825,3.4473,-.9383;-2.3517,1.7176,-1.2273;.0225,-3.1239,-.2258;.0219,3.124,-.2251;-2.5765,-1.3096,1.2335;-3.8275,-2.4275,.6615;-2.4221,-3.0485,1.5461;-3.8288,2.4266,.66;-2.578,1.3086,1.2325;-2.4242,3.0475,1.5458; 0.8121358 0.5065333 0.3309934 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= 623 RedAO= T EigKep= 1.22D-05 NBF= 623 NBsUse= 623 1.00D-06 EigRej= -1.00D+00 NBFU= 623 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= 693 693 693 693 693 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1008.17646433004 -1008.21611120314 -0.039646873093 -1008.21585408674 0.000257116393 -1008.21644702974 -0.000592942996 -1008.21645411202 -0.000007082277 -1008.21645845258 -0.000004340562 -1008.21645879446 -0.000000341879 -1008.21645881118 -0.000000016719 -1008.21645881466 -0.000000003485 -1008.21645881487 -0.000000000205 -1008.21645881481 0.000000000059 -1008.21645881 11 1.004615697540e+03 -4.172637756498e+03 1.258253606175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323625861 LenY= 11323133759 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. PT2999.200S 2023-03-12T21:44:09.000 -101.54424 -14.34778 -14.34778 -14.30955 -14.30955 -14.30854 -10.29712 -10.28875 -10.28874 -10.21831 -10.21830 -10.17038 -10.17038 -9.45932 -7.22305 -7.21490 -7.21387 -1.04167 -0.97788 -0.95191 -0.89459 -0.87918 -0.83063 -0.76925 -0.76683 -0.68111 -0.67152 -0.63753 -0.61209 -0.57513 -0.56968 -0.49922 -0.49847 -0.47965 -0.47656 -0.45485 -0.44296 -0.43629 -0.43233 -0.41833 -0.39351 -0.38928 -0.37987 -0.37451 -0.36397 -0.36295 -0.35953 -0.31499 -0.29615 -0.27736 -0.27647 -0.25917 -0.24667 -0.02878 -0.01454 -0.00734 0.00060 0.01089 0.01399 0.01916 0.02888 0.02903 0.03246 0.04794 0.05125 0.05774 0.06130 0.06932 0.07310 0.07335 0.07962 0.08201 0.08969 0.09437 0.10671 0.11079 0.11115 0.11813 0.11956 0.12614 0.12835 0.13461 0.13548 0.14949 0.15138 0.15906 0.16007 0.16344 0.16898 0.17522 0.18118 0.18124 0.18643 0.19393 0.19658 0.19873 0.20514 0.20780 0.21031 0.21771 0.22304 0.22325 0.22803 0.22944 0.23437 0.23742 0.24056 0.25130 0.25687 0.25830 0.26350 0.26454 0.27589 0.27681 0.28285 0.29106 0.29668 0.30080 0.30281 0.30997 0.31517 0.31717 0.32421 0.33183 0.33258 0.33320 0.34321 0.34508 0.35155 0.35538 0.36827 0.36841 0.37011 0.37769 0.38076 0.38444 0.38795 0.39192 0.40258 0.40481 0.41619 0.42874 0.43560 0.44530 0.45691 0.46531 0.47380 0.48620 0.48822 0.50097 0.50456 0.51492 0.51594 0.52994 0.53380 0.53783 0.55146 0.55175 0.56834 0.57094 0.57623 0.58388 0.58918 0.59617 0.59714 0.60022 0.60537 0.61840 0.61887 0.62948 0.63451 0.63923 0.64852 0.65183 0.65563 0.66064 0.66269 0.66406 0.66537 0.67235 0.67793 0.69062 0.69423 0.69966 0.70842 0.71152 0.71186 0.71534 0.72727 0.74382 0.74699 0.75478 0.75557 0.76048 0.76506 0.77712 0.78977 0.79580 0.80637 0.81065 0.81630 0.82629 0.84223 0.84927 0.85671 0.86748 0.88062 0.88360 0.90286 0.90898 0.91548 0.91788 0.92851 0.94446 0.94842 0.95730 0.96028 0.96497 0.97986 0.99868 1.00093 1.01281 1.02245 1.02350 1.04419 1.05841 1.06213 1.08569 1.08740 1.09187 1.10502 1.11030 1.12473 1.12798 1.13312 1.13883 1.14210 1.14321 1.14698 1.15412 1.16811 1.17598 1.17651 1.18317 1.18535 1.18966 1.19589 1.20172 1.21483 1.21880 1.22621 1.23057 1.23715 1.24026 1.25594 1.26551 1.27517 1.27915 1.29742 1.30893 1.31795 1.31873 1.32246 1.32693 1.34973 1.37270 1.37673 1.39013 1.39035 1.40243 1.40608 1.42319 1.43361 1.43797 1.44444 1.44921 1.46043 1.46750 1.48931 1.49211 1.50061 1.50270 1.51479 1.51637 1.53582 1.55280 1.55674 1.58969 1.59028 1.59306 1.61196 1.62959 1.63766 1.68903 1.69067 1.70523 1.71465 1.72603 1.74043 1.74797 1.75706 1.77512 1.78302 1.80564 1.80662 1.81834 1.83462 1.85777 1.88779 1.89208 1.90951 1.91237 1.94106 1.94910 1.95178 1.97214 2.00113 2.00471 2.02004 2.03217 2.04568 2.05407 2.08631 2.08723 2.09623 2.11946 2.13096 2.13723 2.15081 2.15672 2.15879 2.18135 2.19559 2.19984 2.21089 2.21167 2.23790 2.24483 2.24954 2.26853 2.29948 2.30786 2.32284 2.34629 2.35333 2.39028 2.42753 2.43283 2.46409 2.47172 2.47300 2.51085 2.53772 2.54695 2.55012 2.58594 2.60454 2.60539 2.64572 2.68004 2.68914 2.70241 2.70979 2.71300 2.71878 2.74933 2.75654 2.76997 2.77239 2.81482 2.81659 2.82547 2.84009 2.86033 2.87149 2.89065 2.89328 2.90363 2.92736 2.93614 2.95103 2.96570 2.96904 2.97238 2.98059 3.03180 3.03899 3.04406 3.05077 3.06992 3.07418 3.12653 3.12879 3.15083 3.15342 3.17905 3.18014 3.19808 3.19978 3.21189 3.23488 3.24493 3.25341 3.25369 3.28362 3.28890 3.29005 3.30654 3.30948 3.31690 3.34134 3.34897 3.36824 3.38254 3.39181 3.40837 3.42406 3.45326 3.47888 3.49031 3.51076 3.53272 3.54078 3.56657 3.57489 3.60040 3.62102 3.63811 3.65243 3.65580 3.67780 3.68417 3.69466 3.70267 3.73031 3.75242 3.79748 3.79892 3.82205 3.85399 3.86395 3.90579 3.90590 3.93719 3.96667 4.01179 4.01568 4.03329 4.03583 4.05836 4.07776 4.08176 4.10327 4.11284 4.11428 4.14502 4.15645 4.17436 4.17447 4.19273 4.21449 4.22305 4.23742 4.24636 4.25902 4.26297 4.26876 4.29563 4.30630 4.30727 4.32090 4.32548 4.32798 4.34135 4.35006 4.36457 4.39461 4.40597 4.43300 4.44166 4.44796 4.47949 4.48068 4.50694 4.50870 4.53119 4.53605 4.56187 4.56308 4.56767 4.59589 4.59742 4.60709 4.63068 4.66524 4.66898 4.67606 4.70004 4.72959 4.73214 4.74510 4.79536 4.79899 4.82221 4.84800 4.88760 4.93856 4.94475 4.96816 4.97246 5.05375 5.14048 5.15227 5.15812 5.16759 5.19116 5.20422 5.26341 5.26732 5.27397 5.28906 5.34041 5.38771 5.48771 5.49501 5.51158 5.52085 5.57998 5.67538 5.74647 5.75652 5.77784 5.78908 5.80193 5.82592 5.87323 5.96703 6.02111 6.05765 6.13744 6.22739 6.27585 6.29550 6.56255 6.57458 7.13809 7.17237 7.19979 7.20095 7.20731 7.22421 7.30247 7.32988 7.34469 7.35350 7.38411 7.39949 7.40698 7.44626 7.50157 7.50661 7.58037 7.63456 7.67138 7.67428 7.85965 7.87632 7.87766 7.89191 7.93804 7.94252 8.05329 8.07820 8.19726 8.24784 8.25338 8.25936 8.26990 8.28348 8.38720 8.38859 10.05921 10.35967 10.36047 10.38226 10.42428 10.45180 10.49855 10.56212 10.58787 10.59246 10.60006 10.71952 10.72000 10.76871 10.82182 10.83083 10.87487 11.03840 11.10320 11.18861 11.28872 11.33613 11.38402 11.47484 11.54443 11.78462 24.28760 24.28960 24.46829 24.47214 25.01842 25.19271 25.24561 25.96462 26.78039 28.16388 36.14709 36.16290 36.29804 36.31368 36.43240 216.09029 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H -0.533042 -0.819136 -0.819099 -0.961821 -0.869014 -0.868993 0.061365 0.061504 1.463618 1.463638 -0.415627 -0.415876 0.647229 0.164562 0.132533 0.132518 0.164575 0.236111 0.236178 0.180099 0.144866 0.144397 0.144873 0.180145 0.144399 -0.00000 -4.8739 0.0000 -0.3580 4.8870 -89.9279 -71.0919 -86.1929 -0.0015 0.5109 -0.0034 -7.5237 11.3123 -3.7887 -0.0015 0.5109 -0.0034 -20.7537 0.0021 -0.7357 -22.4865 0.0015 -4.5277 3.1064 0.0040 -5.1734 0.0005 -2487.1670 -1437.6131 -242.3169 0.0079 24.0336 -0.0209 -0.0023 9.6799 -0.0013 -692.0916 -463.6926 -321.9051 -0.0072 12.0304 -0.0030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS DAVIDVAR 2023-03-12T00:00:00.000 0 Single Point Simazine/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1008.2164588 RMSD=3.373e-09 Dipole=-1.9198176,-0.0066163,0.1052387 Quadrupole=-5.5785613,8.4070731,-2.8285118,-0.0259855,-0.4314473,0.1925055 PG=C01 [X(C7H12Cl1N5)] 0 3.6087651767 0.0129008047 -0.2344954745 0 -0.6851609918 2.3029091202 0.4163086625 0 -0.6741830411 -2.3190105708 0.3346598427 0 -0.7604482261 -0.0079550486 0.3587604703 0 1.3052506066 -1.18552081 0.0683319417 0 1.2995889439 1.1889273794 0.1101422274 0 -2.1323524218 2.445963166 0.5271527966 0 -2.1205722777 -2.4727942269 0.4414789634 0 -0.0436353646 1.1222037176 0.2918020926 0 -0.0382771879 -1.1316325996 0.2520323535 0 -2.8584129598 2.3109734619 -0.8136579103 0 -2.848442666 -2.2941604261 -0.8932302553 0 1.8669696131 0.0044273044 0.0108533367 0 -2.4949245949 1.6905422736 1.2268425403 0 -2.3241506871 3.4254341144 0.9719563302 0 -2.3073236269 -3.4682200921 0.8516624308 0 -2.4861270637 -1.7441966263 1.1675705354 0 -0.1058074757 3.1191836435 0.2948097159 0 -0.0908962287 -3.1277900598 0.1851408137 0 -2.6728277297 1.3250129616 -1.2437902335 0 -3.9370084756 2.4300980945 -0.6757645301 0 -2.517007566 3.0695085832 -1.5231257541 0 -3.9263365743 -2.4232497036 -0.7588621799 0 -2.6679388178 -1.292776331 -1.2884794434 0 -2.5040245312 -3.0255783163 -1.629217888