Gaussian 16 GINC-VELLON DAVIDVAR Optimization Cyanazine/ CONF1 gas EM64L-G16RevC.01 6-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 63 63 438 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C9H13ClN6)] C1[X(C9H13ClN6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 227.58949999999987 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8515,1.0848,-.34;.9491,1.7272,-.1069;-.7166,-2.4866,.6451;.1873,-.4047,.2889;-1.2928,1.3763,-.2123;-2.1507,-.7818,.1779;3.0859,-.4725,-1.6488;2.3537,1.4067,.0319;2.7137,.9836,1.4594;3.151,2.6564,-.3565;-.0763,.8581,-.0013;2.7304,.3297,-.9069;-.884,-1.1931,.3609;.564,-3.1508,.7514;1.1503,-3.5534,-.5932;-2.2538,.4911,-.0971;.6972,2.651,-.4171;2.1733,.0878,1.7523;3.7826,.787,1.539;2.4571,1.7902,2.1461;4.2188,2.4666,-.273;2.8991,3.477,.3167;2.9411,2.9619,-1.3816;1.2536,-2.4929,1.2786;.4182,-4.0277,1.3838;-1.5571,-3.039,.6238;.4793,-4.2221,-1.1329;1.3435,-2.6792,-1.2124;2.0981,-4.0732,-.4521; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4879972/Gau-19737.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4879972/" chk=/home/davidvar/Almacen/Triazines/Cyanazine/gaussian/gas/CONF1/opt-b3lyp-pop #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 Cyanazine/ CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 8 11 17 13 14 26 11 13 11 16 13 16 12 9 10 12 18 19 20 21 22 23 15 24 25 27 28 29 1.7216 1.4474 1.3483 1.0065 1.3349 1.4465 1.006 1.3223 1.3321 1.339 1.3116 1.3443 1.3064 1.1491 1.5318 1.5324 1.4775 1.0864 1.0897 1.09 1.0878 1.0908 1.09 1.5211 1.0892 1.0909 1.0903 1.0886 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 11 13 13 14 11 11 13 2 2 2 9 9 10 8 8 8 18 18 19 8 8 8 21 21 22 2 2 4 3 3 4 3 3 3 15 15 24 14 14 14 27 27 28 1 1 5 2 2 2 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 17 17 14 26 26 13 16 16 9 10 12 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 4 6 6 15 24 25 24 25 25 27 28 29 28 29 29 5 6 6 126.0043 118.4032 115.1724 124.8633 115.013 119.2772 114.6332 112.9971 113.6451 112.2448 107.4596 110.3572 109.8292 109.3191 107.5055 111.2315 110.392 109.1068 108.6309 108.8602 108.565 110.4222 109.6887 111.512 108.0946 108.0671 108.9718 118.7628 115.4155 125.8212 118.956 116.3335 124.7079 113.4423 108.5853 107.0575 110.1034 110.5619 106.8296 111.2644 111.0157 110.2999 108.6754 107.861 107.5943 115.776 116.0341 128.1899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 7 7 12 12 8 8 3 3 -1 -2 183.529 estimate D2E/DX2|estimate D2E/DX2 179.1402 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 11 17 17 17 8 8 17 17 14 14 26 26 13 13 13 26 26 26 13 13 11 11 16 16 11 11 16 16 13 13 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 3 3 3 24 24 24 25 25 25 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 11 11 13 13 11 11 16 16 13 13 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 9 10 12 9 10 12 4 5 4 5 4 6 4 6 15 24 25 15 24 25 2 5 3 6 2 4 1 6 3 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 29 -66.8096 172.3375 55.3989 121.0141 0.1612 -116.7773 1.8743 -177.8786 174.2715 -5.4813 -6.732 173.8223 -176.0716 4.4827 -81.54 41.2153 156.2194 87.3795 -149.8651 -34.8611 -179.4117 0.3129 179.8045 -0.7998 -179.9597 0.3076 179.4526 -0.5652 -179.9958 0.5942 -179.8675 0.1504 61.5194 -177.8121 -58.5867 -179.0035 -58.3349 60.8904 -61.277 59.3915 178.6169 -179.762 61.2105 -59.5987 57.8753 -61.1522 178.0386 -60.9731 179.9994 59.1902 -58.7197 62.4513 -178.3808 179.3669 -59.462 59.7059 61.554 -177.275 -58.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 454 A 438 A 697 454 1220.0409636517 29 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= 438 RedAO= T EigKep= 6.29D-06 NBF= 438 NBsUse= 438 1.00D-06 EigRej= -1.00D+00 NBFU= 438 Berny optimization. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00335 0.00349 0.00390 0.00526 0.01264 0.01598 0.02358 0.02534 0.02559 0.02767 0.02837 0.03063 0.04156 0.04802 0.05302 0.05426 0.05575 0.05616 0.05646 0.05741 0.05748 0.05848 0.06283 0.06455 0.07767 0.08449 0.09532 0.09725 0.13005 0.15336 0.15633 0.15765 0.15951 0.15957 0.15997 0.16005 0.16017 0.16031 0.16077 0.16109 0.18414 0.19985 0.21405 0.21999 0.22639 0.23721 0.24998 0.25024 0.25500 0.26114 0.29027 0.29508 0.29547 0.30479 0.34541 0.34716 0.34726 0.34793 0.34802 0.34811 0.34827 0.34849 0.34868 0.35062 0.35299 0.35867 0.36758 0.38616 0.42405 0.46577 0.46819 0.52500 0.53586 0.56596 0.58258 0.59543 0.60464 0.63439 0.64627 1.35734 -4.90239943e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.31716 2.76925 2.57276 1.90683 2.54215 2.76265 1.90637 2.51755 2.53898 2.55489 2.49615 2.56456 2.48575 2.17812 2.91498 2.91380 2.80473 2.05564 2.06369 2.06362 2.05993 2.06497 2.06403 2.89095 2.06225 2.06485 2.06639 2.06130 2.06665 2.20205 2.05835 1.99570 2.17341 2.00547 2.08746 1.99898 1.96980 1.97987 1.94751 1.87201 1.92710 1.92341 1.90859 1.88397 1.92710 1.92137 1.89679 1.90703 1.90667 1.90465 1.92162 1.90601 1.93907 1.89635 1.89210 1.90814 2.07523 2.01106 2.19688 2.07138 2.03339 2.17838 1.97775 1.88492 1.86322 1.92320 1.93570 1.87499 1.93531 1.93162 1.92148 1.90114 1.88913 1.88387 2.01816 2.02270 2.24232 3.18913 3.12758 -1.19188 2.98322 0.93460 2.21269 0.10461 -1.94401 0.11393 -3.02403 3.00069 -0.13727 -0.11845 3.03160 -3.06220 0.08785 -1.35994 0.77561 2.78726 1.57515 -2.57248 -0.56084 -3.12650 0.01103 3.13386 -0.01696 3.13999 0.00233 3.13391 -0.01261 3.14125 0.00870 -3.13901 0.00752 1.04968 -3.12642 -1.04132 3.12747 -1.04863 1.03647 -1.08745 1.01963 3.10473 -3.13669 1.06575 -1.04036 1.02323 -1.05752 3.11956 -1.06006 -3.14081 1.03627 -1.02614 1.08572 -3.11624 -3.14028 -1.02841 1.05281 1.06905 -3.10227 -1.02105 0.00001 0.00001 0.00000 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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00000 0.00000 -0.00026 -0.00027 -0.00026 -0.00017 -0.00009 0.00009 0.00016 -0.00005 0.00005 -0.00004 0.00006 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00007 0.00007 -0.00001 0.00009 -0.00002 -0.00009 -0.00001 -0.00015 0.00007 -0.00003 0.00007 0.00012 -0.00010 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00003 0.00003 0.00003 0.00004 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00004 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00004 0.00004 -0.00005 -0.00004 -0.00004 0.00008 0.00014 0.00015 0.00021 -0.00007 -0.00016 0.00001 -0.00008 -0.00003 -0.00001 -0.00002 -0.00010 -0.00008 -0.00010 0.00004 -0.00003 -0.00008 0.00002 0.00001 0.00007 0.00013 -0.00012 0.00004 -0.00005 -0.00014 0.00011 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00005 -0.00005 -0.00005 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-0.00000 -0.00008 0.00007 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00006 0.00006 0.00004 0.00005 0.00005 0.00005 0.00006 0.00006 3.31723 2.76927 2.57274 1.90683 2.54214 2.76265 1.90637 2.51755 2.53897 2.55491 2.49613 2.56458 2.48573 2.17812 2.91497 2.91381 2.80471 2.05565 2.06369 2.06362 2.05993 2.06497 2.06403 2.89094 2.06225 2.06485 2.06639 2.06130 2.06666 2.20206 2.05836 1.99575 2.17342 2.00548 2.08743 1.99900 1.96980 1.97988 1.94748 1.87202 1.92713 1.92342 1.90860 1.88395 1.92710 1.92139 1.89680 1.90701 1.90666 1.90465 1.92164 1.90602 1.93908 1.89632 1.89210 1.90813 2.07523 2.01108 2.19686 2.07140 2.03340 2.17835 1.97776 1.88492 1.86322 1.92320 1.93569 1.87499 1.93532 1.93162 1.92149 1.90114 1.88911 1.88386 2.01815 2.02270 2.24233 3.18918 3.12757 -1.19184 2.98327 0.93465 2.21238 0.10430 -1.94431 0.11384 -3.02398 3.00093 -0.13689 -0.11857 3.03149 -3.06224 0.08782 -1.36002 0.77554 2.78718 1.57498 -2.57264 -0.56100 -3.12639 0.01098 3.13386 -0.01696 3.13991 0.00240 3.13389 -0.01266 3.14126 0.00872 -3.13903 0.00753 1.04965 -3.12646 -1.04135 3.12744 -1.04867 1.03644 -1.08750 1.01958 3.10469 -3.13674 1.06571 -1.04040 1.02321 -1.05753 3.11955 -1.06009 -3.14082 1.03626 -1.02609 1.08578 -3.11618 -3.14023 -1.02836 1.05286 1.06910 -3.10222 -1.02100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000402 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.859606e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 8 11 17 13 14 26 11 13 11 16 13 16 12 9 10 12 18 19 20 21 22 23 15 24 25 27 28 29 1.7554 1.4654 1.3614 1.0091 1.3452 1.4619 1.0088 1.3322 1.3436 1.352 1.3209 1.3571 1.3154 1.1526 1.5425 1.5419 1.4842 1.0878 1.0921 1.092 1.0901 1.0927 1.0922 1.5298 1.0913 1.0927 1.0935 1.0908 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 11 13 13 14 11 11 13 2 2 2 9 9 10 8 8 8 18 18 19 8 8 8 21 21 22 2 2 4 3 3 4 3 3 3 15 15 24 14 14 14 27 27 28 1 1 5 2 2 2 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 17 17 14 26 26 13 16 16 9 10 12 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 4 6 6 15 24 25 24 25 25 27 28 29 28 29 29 5 6 6 126.1683 117.9347 114.3453 124.5271 114.9051 119.6025 114.533 112.8613 113.4382 111.5843 107.2583 110.4146 110.2032 109.3543 107.9435 110.4148 110.0864 108.678 109.265 109.2442 109.1286 110.101 109.2062 111.1007 108.6527 108.4093 109.3284 118.9021 115.2255 125.872 118.6815 116.5048 124.8117 113.3169 107.9977 106.7547 110.191 110.9072 107.4292 110.8851 110.6734 110.0924 108.9274 108.2389 107.938 115.6318 115.8924 128.4753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 7 12 8 3 -1 182.7235 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 11 17 17 17 8 8 17 17 14 14 26 26 13 13 13 26 26 26 13 13 11 11 16 16 11 11 16 16 13 13 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 3 3 3 24 24 24 25 25 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 11 11 13 13 11 11 16 16 13 13 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 9 10 12 9 10 12 4 5 4 5 4 6 4 6 15 24 25 15 24 25 2 5 3 6 2 4 1 6 3 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 -68.2897 170.9261 53.5488 126.7778 5.9936 -111.3837 6.5275 -173.264 171.9267 -7.8648 -6.7869 173.6979 -175.4513 5.0335 -77.9188 44.4393 159.698 90.2493 -147.3925 -32.1338 -179.1354 0.6317 179.5568 -0.9716 179.9083 0.1336 179.56 -0.7225 179.9802 0.4982 -179.8521 0.431 60.1422 -179.1305 -59.6632 179.1908 -60.082 59.3854 -62.3066 58.4207 177.888 -179.719 61.0628 -59.608 58.6269 -60.5913 178.7378 -60.7372 -179.9553 59.3738 -58.7937 62.2074 -178.5475 -179.9245 -58.9235 60.3216 61.2518 -177.7472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0285299501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 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7.221908 6.016478 2.501054 3.752132 3.114068 2.520155 1.773204 0.000000 7.137103 2.677742 6.925111 4.700513 4.665592 6.537295 3.480053 2.187028 3.489102 1.092237 3.943196 2.699930 5.951115 6.960490 6.766922 5.900140 2.437108 4.329700 3.768816 3.752137 1.770093 1.782448 0.000000 6.507581 4.507955 2.077031 2.576267 4.912124 3.997238 4.179153 4.324254 3.796409 5.826536 3.866608 4.012735 2.687887 1.091298 2.164199 4.843512 5.499804 2.775660 4.171555 4.527722 6.095150 6.322072 6.415669 0.000000 6.953369 6.020939 2.062076 3.821289 5.937960 4.348038 5.469701 5.993521 5.555012 7.510582 5.142950 5.527047 3.308580 1.092673 2.174245 5.497882 6.970341 4.524018 5.906531 6.253543 7.793890 8.033963 8.013571 1.760454 0.000000 4.872243 5.473369 1.008806 3.195091 4.534408 2.396306 5.802468 6.002516 5.970454 7.513878 4.242238 5.712497 1.992580 2.147551 3.055660 3.697444 6.236939 5.025947 6.662514 6.518672 8.091358 7.946843 7.813377 2.942554 2.342339 0.000000 6.922980 5.985365 2.768821 4.025769 5.904835 4.526618 4.470126 5.942370 6.098272 7.330113 5.172997 4.972127 3.619644 2.174579 1.093484 5.530318 6.822988 5.320425 6.400195 7.013786 7.604725 8.102229 7.521809 3.075491 2.533112 2.982631 0.000000 6.495579 4.457633 2.790008 2.872680 4.883390 4.208904 2.742660 4.240930 4.531043 5.580196 3.910774 3.198100 3.074509 2.169898 1.090794 4.897116 5.312313 3.918064 4.817284 5.507456 5.835047 6.395128 5.785008 2.502564 3.078565 3.489614 1.777452 0.000000 7.922851 5.875679 3.432969 4.166397 6.410032 5.432498 3.902165 5.426183 5.292925 6.752415 5.372007 4.423437 4.224400 2.164693 1.093626 6.323304 6.809306 4.554481 5.328861 6.278091 6.802960 7.546505 7.120853 2.504116 2.504075 3.989494 1.772086 1.766539 0.000000 C9H13ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.897,-1.4684,-.3089;-.9844,-1.6724,.1137;1.0665,2.4599,.5076;-.0257,.4283,.3367;1.2938,-1.5209,-.0797;2.3524,.5946,.1233;-2.893,.5483,-1.7142;-2.3759,-1.2168,.174;-2.715,-.6095,1.5508;-3.2707,-2.4417,-.1027;.1221,-.8793,.1288;-2.6376,-.2107,-.8854;1.1202,1.1295,.3158;-.1699,3.2346,.6;-.8171,3.5065,-.7592;2.3349,-.7082,-.0575;-.8105,-2.6236,-.1748;-2.0758,.2466,1.7557;-3.7598,-.2927,1.5739;-2.5546,-1.3702,2.3177;-4.3213,-2.1524,-.0737;-3.0947,-3.1967,.6674;-3.0579,-2.8703,-1.0845;-.8618,2.6897,1.2444;.0815,4.1697,1.1063;1.9487,2.9392,.4093;-.1324,4.0514,-1.415;-1.1025,2.5719,-1.2437;-1.7207,4.1092,-.6312; 0.5833987 0.3537671 0.2461866 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= 452 452 452 452 452 MxSgAt= 29 MxSgA2= 29. 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= 438 RedAO= T EigKep= 6.68D-06 NBF= 438 NBsUse= 438 1.00D-06 EigRej= -1.00D+00 NBFU= 438 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= 452 452 452 452 452 MxSgAt= 29 MxSgA2= 29. 1 -1.12756469e+00 -4.16640617e-02 1.09210679e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015293708 0.005660366 -0.002402389 0.000591405 0.007602534 -0.000405728 -0.002683618 -0.006504320 0.002522395 0.010445113 -0.004237141 0.002065102 -0.001731686 0.011459094 -0.002862420 -0.009082421 -0.007351454 0.000702370 0.002267798 -0.005920544 -0.005094709 0.005871478 -0.000962168 -0.001104698 0.001277643 -0.002102161 0.006256041 0.003184565 0.004862553 -0.001447886 0.000814159 0.000845453 0.000238679 -0.000414276 0.001785327 0.001782051 -0.000171749 -0.001382941 0.000229813 0.005556634 -0.003763713 0.003495247 0.002034754 -0.000545871 -0.003435053 0.000563961 -0.000247669 0.000248676 -0.000790297 0.001561407 -0.000520089 -0.001310324 -0.000766499 -0.000507755 0.001781311 -0.000291351 -0.000483204 -0.000681848 0.001549729 0.000538156 0.001499145 -0.000781315 0.000111773 -0.000917103 0.000837473 0.001336670 -0.000854905 -0.000007965 -0.001488557 0.000441038 0.001572272 0.000326175 -0.000394192 -0.001505268 0.000884218 -0.002372377 -0.001096294 -0.000182742 -0.001921849 -0.001252789 -0.000804413 0.000137111 0.002020916 -0.000611987 0.002154238 -0.001037662 0.000614265 0.015293708 0.003580756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1139.76240653325 -1139.76240754969 -0.000001016439 -1139.76240755396 -0.000000004273 -1139.76240756218 -0.000000008219 -1139.76240756284 -0.000000000655 -1139.76240756288 -0.000000000039 -1139.76240756288 0.000000000000 -1139.76240756 7 1.135842133779e+03 -5.098289548452e+03 1.611089850875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324199887 LenY= 11323993317 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) PT18479.700S Mon Mar 6 21:50:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N N N N N C C C C C C C C C H H H H H H H H H H H H H 0.453555 -0.236839 -0.265361 -0.185554 0.054775 -0.024635 -0.276180 0.259913 -0.453358 -0.474967 -0.068606 -0.162998 0.046171 -0.137126 -0.420054 -0.472408 0.336763 0.170756 0.152548 0.155359 0.172186 0.162031 0.171795 0.151574 0.141020 0.297495 0.133061 0.176442 0.142642 -0.00000 -101.55293 -14.36601 -14.35544 -14.32225 -14.32205 -14.32138 -14.32086 -10.30928 -10.30442 -10.30059 -10.28794 -10.22055 -10.21845 -10.20454 -10.19006 -10.16420 -9.46793 -7.23250 -7.22313 -7.22196 -1.05728 -0.99554 -0.96772 -0.92454 -0.91040 -0.89431 -0.84249 -0.82387 -0.76939 -0.73179 -0.68932 -0.68140 -0.65990 -0.62805 -0.59694 -0.57950 -0.54651 -0.50686 -0.50200 -0.49096 -0.48219 -0.45763 -0.45232 -0.44449 -0.43334 -0.42588 -0.42193 -0.41988 -0.40068 -0.39091 -0.38776 -0.38291 -0.37276 -0.37200 -0.36069 -0.35036 -0.34144 -0.32222 -0.30415 -0.28783 -0.28546 -0.27567 -0.25684 -0.03903 -0.02777 -0.01208 -0.00191 0.00691 0.00834 0.01290 0.01682 0.02211 0.02310 0.02998 0.03050 0.04297 0.04539 0.04734 0.05731 0.06018 0.06137 0.06997 0.07660 0.07779 0.07856 0.08416 0.09251 0.09815 0.10117 0.10341 0.10860 0.11409 0.11464 0.12155 0.12323 0.12927 0.13635 0.13789 0.14504 0.14544 0.15156 0.15665 0.16308 0.16597 0.16858 0.17228 0.17662 0.17972 0.18308 0.18730 0.19184 0.19312 0.19782 0.20342 0.20532 0.21004 0.21638 0.21967 0.22389 0.22731 0.23228 0.23362 0.23528 0.24211 0.24373 0.24866 0.25540 0.25988 0.26111 0.26649 0.26863 0.27179 0.27838 0.28094 0.28271 0.28810 0.29188 0.29656 0.30096 0.30894 0.31341 0.31803 0.32195 0.33000 0.33727 0.34223 0.34420 0.35120 0.35613 0.36168 0.36645 0.37634 0.38115 0.39700 0.40309 0.41484 0.41961 0.42830 0.43437 0.44809 0.45161 0.45591 0.47795 0.48325 0.48947 0.49938 0.50212 0.51715 0.52541 0.53768 0.54613 0.55599 0.56593 0.57282 0.58070 0.59951 0.60508 0.61405 0.62497 0.63125 0.63964 0.64379 0.64863 0.66072 0.67218 0.67767 0.68284 0.69515 0.69743 0.70669 0.70978 0.71477 0.72286 0.72987 0.73840 0.75063 0.75369 0.76514 0.76840 0.78384 0.80370 0.81728 0.81809 0.83694 0.84172 0.84856 0.85519 0.86771 0.87577 0.87830 0.88647 0.89637 0.90042 0.90487 0.91086 0.92499 0.93150 0.93894 0.94963 0.95552 0.96401 0.96993 0.97465 0.98995 0.99984 1.00578 1.01896 1.02392 1.04460 1.05412 1.06092 1.08543 1.10698 1.11728 1.11842 1.14080 1.16409 1.17940 1.19072 1.20507 1.22637 1.23699 1.24552 1.27230 1.28841 1.29580 1.30592 1.33825 1.36058 1.37571 1.38197 1.38876 1.39884 1.41074 1.41545 1.42778 1.44363 1.44498 1.46569 1.47534 1.49659 1.51297 1.52670 1.53709 1.55404 1.56790 1.57517 1.58341 1.58521 1.58718 1.60167 1.61709 1.62192 1.63385 1.64941 1.66039 1.66592 1.67780 1.68951 1.69682 1.71381 1.72848 1.73686 1.75253 1.76037 1.76879 1.78237 1.78621 1.79750 1.81541 1.84333 1.87691 1.88030 1.89552 1.92285 1.93351 1.94371 1.95138 1.97794 2.00017 2.01423 2.03570 2.04941 2.09150 2.10466 2.11165 2.12864 2.13150 2.14701 2.15549 2.16062 2.17407 2.18634 2.22348 2.24577 2.27392 2.29463 2.31185 2.31414 2.31690 2.33290 2.34545 2.37593 2.38894 2.42422 2.44731 2.46966 2.47253 2.47874 2.48369 2.49271 2.50562 2.50809 2.51501 2.53136 2.54602 2.54911 2.56600 2.57410 2.59298 2.60362 2.61989 2.62742 2.63127 2.64841 2.65321 2.65523 2.67873 2.69701 2.70975 2.72177 2.72828 2.74334 2.76369 2.79449 2.79558 2.81222 2.83089 2.84540 2.85686 2.87024 2.87389 2.89103 2.90106 2.91862 2.93115 2.93692 2.94562 2.95321 2.97439 2.98823 2.99474 3.02939 3.06421 3.14543 3.16071 3.21205 3.22138 3.26782 3.28807 3.29827 3.40076 3.47019 3.52677 3.58194 3.61259 3.62733 3.68255 3.71190 3.75806 3.76539 3.77803 3.79962 3.82321 3.83541 3.83845 3.85016 3.90079 3.92554 3.93675 3.94782 3.96268 4.02084 4.05902 4.11169 4.21777 4.26446 4.32571 4.45312 4.46780 4.62706 4.77268 4.79888 4.85364 4.87695 5.12176 5.25402 5.30264 9.79503 23.68249 23.79628 23.84796 23.87089 23.89654 23.92114 23.95274 23.97632 24.32351 25.83819 26.16679 26.65924 35.49413 35.60333 35.66321 35.71168 35.74012 35.88994 215.78747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N N N N N C C C C C C C C C H H H H H H H H H H H H H 0.457057 -0.203167 -0.268758 -0.166393 0.057376 -0.018334 -0.266190 0.256240 -0.457132 -0.460372 -0.110824 -0.170965 0.031192 -0.154045 -0.407950 -0.481776 0.324836 0.172387 0.152419 0.156134 0.172864 0.164453 0.171262 0.151588 0.143038 0.297610 0.134155 0.180928 0.142366 -0.00000 -1.24589435e+00 4.60687955e-02 1.10113857e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1667 0.1171 2.7988 4.2279 -109.5510 -88.5066 -107.1046 14.6659 -7.9303 3.3998 -7.8302 13.2141 -5.3839 14.6659 -7.9303 3.3998 -20.4428 27.9186 13.2237 -7.0675 -21.0702 27.4474 17.6050 -6.9488 5.9836 -7.3855 -3421.9417 -1965.7000 -482.6928 69.0220 -93.7683 88.0417 33.3903 -44.5411 10.7188 -874.3432 -689.4561 -435.6124 26.3536 -2.1897 14.3150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1139.7624076 6.98E-9 5.135E-6 -7.4747934,11.1243417,-3.6495483,9.883208,5.3727465,-3.2004436 C01 [X(C9H13Cl1N6)] 1.2491797 0.1393382 1.0895027 -0.000012325 0.000004390 -0.000002715 -0.000008846 -0.000003646 0.000001221 0.000002149 0.000005782 0.000004363 -0.000011287 0.000003281 -0.000001321 -0.000010902 -0.000005424 -0.000009079 -0.000006019 0.000008532 -0.000003097 0.000001200 0.000000241 -0.000000867 0.000003879 -0.000005764 -0.000005585 -0.000003326 0.000006185 -0.000006925 0.000001297 -0.000003713 -0.000002895 0.000010538 0.000000022 0.000015613 0.000003495 0.000002044 0.000002646 0.000013434 -0.000007241 -0.000001105 -0.000004736 0.000001309 -0.000011068 -0.000002245 0.000002051 0.000009898 0.000016903 -0.000006306 -0.000000089 0.000000950 0.000003800 0.000002845 -0.000000643 -0.000001766 0.000002091 -0.000000009 -0.000001127 0.000002553 -0.000000695 -0.000000258 0.000001026 0.000000816 0.000001893 0.000000860 0.000000820 0.000001918 -0.000000195 0.000000347 0.000000591 0.000000048 0.000001406 -0.000000685 0.000002293 0.000000961 -0.000000130 0.000002408 0.000000485 -0.000001944 0.000000261 0.000000489 -0.000001454 -0.000001796 0.000000824 -0.000001842 -0.000000476 0.000001040 -0.000000738 -0.000000913 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9034,1.099,-.4217;.9457,1.7359,-.0623;-.754,-2.5104,.6571;.1653,-.4141,.3253;-1.3127,1.383,-.2221;-2.1915,-.7914,.1476;3.0257,-.4504,-1.7385;2.3704,1.4024,.0183;2.7634,.9298,1.4331;3.1596,2.6727,-.3572;-.0911,.8576,.0223;2.711,.3449,-.9659;-.9185,-1.207,.3675;.5426,-3.1714,.7949;1.2056,-3.49,-.5465;-2.2827,.4912,-.1295;.6926,2.6452,-.419;2.1981,.0417,1.7071;3.831,.7028,1.4696;2.5432,1.7299,2.1428;4.2306,2.474,-.3169;2.9242,3.4661,.3563;2.9087,3.0076,-1.3661;1.1892,-2.5246,1.3904;.3715,-4.0835,1.3717;-1.5938,-3.0668,.6032;.5662,-4.1369,-1.1534;1.4108,-2.5738,-1.1018;2.1565,-4.0048,-.3828; Gaussian 16 GINC-VELLON DAVIDVAR Optimization Cyanazine/ CONF1 gas EM64L-G16RevC.01 81 C1[X(C9H13ClN6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9034,1.099,-.4217;.9457,1.7359,-.0623;-.754,-2.5104,.6571;.1653,-.4141,.3253;-1.3127,1.383,-.2221;-2.1915,-.7914,.1476;3.0257,-.4504,-1.7385;2.3704,1.4024,.0183;2.7634,.9298,1.4331;3.1596,2.6727,-.3572;-.0911,.8576,.0223;2.711,.3449,-.9659;-.9185,-1.207,.3675;.5426,-3.1714,.7949;1.2056,-3.49,-.5465;-2.2827,.4912,-.1295;.6926,2.6452,-.419;2.1981,.0417,1.7071;3.831,.7028,1.4696;2.5432,1.7299,2.1428;4.2306,2.474,-.3169;2.9242,3.4661,.3563;2.9087,3.0076,-1.3661;1.1892,-2.5246,1.3904;.3715,-4.0835,1.3717;-1.5938,-3.0668,.6032;.5662,-4.1369,-1.1534;1.4108,-2.5738,-1.1018;2.1565,-4.0048,-.3828; Optimization Cyanazine/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Cyanazine/gaussian/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 8 11 17 13 14 26 11 13 11 16 13 16 12 9 10 12 18 19 20 21 22 23 15 24 25 27 28 29 1.7554 1.4654 1.3614 1.0091 1.3452 1.4619 1.0088 1.3322 1.3436 1.352 1.3209 1.3571 1.3154 1.1526 1.5425 1.5419 1.4842 1.0878 1.0921 1.092 1.0901 1.0927 1.0922 1.5298 1.0913 1.0927 1.0935 1.0908 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 11 13 13 14 11 11 13 2 2 2 9 9 10 8 8 8 18 18 19 8 8 8 21 21 22 2 2 4 3 3 4 3 3 3 15 15 24 14 14 14 27 27 28 1 1 5 2 2 2 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 17 17 14 26 26 13 16 16 9 10 12 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 4 6 6 15 24 25 24 25 25 27 28 29 28 29 29 5 6 6 126.1683 117.9347 114.3453 124.5271 114.9051 119.6025 114.533 112.8613 113.4382 111.5843 107.2583 110.4146 110.2032 109.3543 107.9435 110.4148 110.0864 108.678 109.265 109.2442 109.1286 110.101 109.2062 111.1007 108.6527 108.4093 109.3284 118.9021 115.2255 125.872 118.6815 116.5048 124.8117 113.3169 107.9977 106.7547 110.191 110.9072 107.4292 110.8851 110.6734 110.0924 108.9274 108.2389 107.938 115.6318 115.8924 128.4753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 7 7 12 12 8 8 3 3 -1 -2 182.7235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1969 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 11 17 17 17 8 8 17 17 14 14 26 26 13 13 13 26 26 26 13 13 11 11 16 16 11 11 16 16 13 13 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 3 3 3 24 24 24 25 25 25 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 11 11 13 13 11 11 16 16 13 13 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 9 10 12 9 10 12 4 5 4 5 4 6 4 6 15 24 25 15 24 25 2 5 3 6 2 4 1 6 3 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 29 -68.2897 170.9261 53.5488 126.7778 5.9936 -111.3837 6.5275 -173.264 171.9267 -7.8648 -6.7869 173.6979 -175.4513 5.0335 -77.9188 44.4393 159.698 90.2493 -147.3925 -32.1338 -179.1354 0.6317 179.5568 -0.9716 179.9083 0.1336 179.56 -0.7225 179.9802 0.4982 -179.8521 0.431 60.1422 -179.1305 -59.6632 179.1908 -60.082 59.3854 -62.3066 58.4207 177.888 -179.719 61.0628 -59.608 58.6269 -60.5913 178.7378 -60.7372 -179.9553 59.3738 -58.7937 62.2074 -178.5475 -179.9245 -58.9235 60.3216 61.2518 -177.7472 -58.5021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00170 0.00208 0.00278 0.00287 0.00408 0.00481 0.00811 0.01455 0.01547 0.01887 0.02361 0.02648 0.04336 0.04406 0.04512 0.04539 0.04592 0.04636 0.04729 0.04853 0.05083 0.05472 0.05612 0.05827 0.06875 0.07534 0.07990 0.08354 0.08905 0.11299 0.12051 0.12265 0.12361 0.12738 0.12768 0.13401 0.13721 0.14935 0.14994 0.15641 0.16341 0.17169 0.17396 0.19697 0.20458 0.21063 0.22188 0.22690 0.23113 0.25864 0.26119 0.26438 0.26831 0.27886 0.28492 0.29558 0.32701 0.33086 0.33217 0.33359 0.33556 0.33683 0.33845 0.33906 0.34042 0.34565 0.34921 0.35363 0.35624 0.36380 0.38613 0.39755 0.42107 0.46947 0.47109 0.52842 0.53565 0.55697 0.58065 0.63518 1.24824 Angle between quadratic step and forces= 72.99 degrees. 1 2 0.00024237 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.31716 2.76925 2.57276 1.90683 2.54215 2.76265 1.90637 2.51755 2.53898 2.55489 2.49615 2.56456 2.48575 2.17812 2.91498 2.91380 2.80473 2.05564 2.06369 2.06362 2.05993 2.06497 2.06403 2.89095 2.06225 2.06485 2.06639 2.06130 2.06665 2.20205 2.05835 1.99570 2.17341 2.00547 2.08746 1.99898 1.96980 1.97987 1.94751 1.87201 1.92710 1.92341 1.90859 1.88397 1.92710 1.92137 1.89679 1.90703 1.90667 1.90465 1.92162 1.90601 1.93907 1.89635 1.89210 1.90814 2.07523 2.01106 2.19688 2.07138 2.03339 2.17838 1.97775 1.88492 1.86322 1.92320 1.93570 1.87499 1.93531 1.93162 1.92148 1.90114 1.88913 1.88387 2.01816 2.02270 2.24232 3.18913 3.12758 -1.19188 2.98322 0.93460 2.21269 0.10461 -1.94401 0.11393 -3.02403 3.00069 -0.13727 -0.11845 3.03160 -3.06220 0.08785 -1.35994 0.77561 2.78726 1.57515 -2.57248 -0.56084 -3.12650 0.01103 3.13386 -0.01696 3.13999 0.00233 3.13391 -0.01261 3.14125 0.00870 -3.13901 0.00752 1.04968 -3.12642 -1.04132 3.12747 -1.04863 1.03647 -1.08745 1.01963 3.10473 -3.13669 1.06575 -1.04036 1.02323 -1.05752 3.11956 -1.06006 -3.14081 1.03627 -1.02614 1.08572 -3.11624 -3.14028 -1.02841 1.05281 1.06905 -3.10227 -1.02105 0.00001 0.00001 0.00000 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 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00008 0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00006 0.00002 -0.00000 -0.00000 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00016 -0.00016 -0.00015 -0.00027 -0.00027 -0.00026 0.00014 0.00022 0.00023 0.00032 -0.00040 -0.00036 0.00009 0.00013 -0.00002 -0.00001 -0.00004 -0.00053 -0.00052 -0.00055 0.00008 -0.00002 0.00000 -0.00004 -0.00003 0.00007 -0.00006 -0.00007 -0.00000 0.00004 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 0.00006 0.00005 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007 0.00008 0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00006 0.00002 -0.00000 -0.00000 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00016 -0.00016 -0.00015 -0.00027 -0.00027 -0.00026 0.00014 0.00022 0.00023 0.00032 -0.00040 -0.00036 0.00009 0.00013 -0.00002 -0.00001 -0.00004 -0.00053 -0.00052 -0.00055 0.00008 -0.00002 0.00000 -0.00004 -0.00003 0.00007 -0.00006 -0.00007 -0.00000 0.00004 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00005 -0.00003 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 0.00006 0.00005 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007 3.31723 2.76928 2.57275 1.90683 2.54215 2.76264 1.90637 2.51754 2.53896 2.55491 2.49613 2.56458 2.48574 2.17812 2.91496 2.91381 2.80472 2.05565 2.06369 2.06362 2.05993 2.06497 2.06403 2.89093 2.06225 2.06486 2.06639 2.06131 2.06666 2.20205 2.05834 1.99573 2.17341 2.00545 2.08740 1.99900 1.96980 1.97987 1.94748 1.87202 1.92712 1.92342 1.90861 1.88394 1.92710 1.92141 1.89680 1.90701 1.90665 1.90465 1.92163 1.90602 1.93908 1.89632 1.89210 1.90813 2.07524 2.01108 2.19686 2.07140 2.03339 2.17836 1.97776 1.88492 1.86323 1.92320 1.93570 1.87497 1.93533 1.93163 1.92149 1.90113 1.88911 1.88386 2.01815 2.02270 2.24233 3.18917 3.12758 -1.19204 2.98306 0.93445 2.21243 0.10434 -1.94427 0.11406 -3.02380 3.00092 -0.13694 -0.11886 3.03124 -3.06212 0.08798 -1.35996 0.77560 2.78722 1.57462 -2.57300 -0.56139 -3.12643 0.01100 3.13386 -0.01699 3.13997 0.00240 3.13385 -0.01268 3.14125 0.00874 -3.13900 0.00754 1.04965 -3.12645 -1.04133 3.12744 -1.04866 1.03646 -1.08750 1.01958 3.10470 -3.13674 1.06571 -1.04039 1.02321 -1.05753 3.11956 -1.06009 -3.14083 1.03625 -1.02609 1.08578 -3.11619 -3.14023 -1.02836 1.05285 1.06912 -3.10220 -1.02098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000862 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.230356e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 8 11 17 13 14 26 11 13 11 16 13 16 12 9 10 12 18 19 20 21 22 23 15 24 25 27 28 29 1.7554 1.4654 1.3614 1.0091 1.3452 1.4619 1.0088 1.3322 1.3436 1.352 1.3209 1.3571 1.3154 1.1526 1.5425 1.5419 1.4842 1.0878 1.0921 1.092 1.0901 1.0927 1.0922 1.5298 1.0913 1.0927 1.0935 1.0908 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 11 13 13 14 11 11 13 2 2 2 9 9 10 8 8 8 18 18 19 8 8 8 21 21 22 2 2 4 3 3 4 3 3 3 15 15 24 14 14 14 27 27 28 1 1 5 2 2 2 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 11 17 17 14 26 26 13 16 16 9 10 12 10 12 12 18 19 20 19 20 20 21 22 23 22 23 23 4 5 5 4 6 6 15 24 25 24 25 25 27 28 29 28 29 29 5 6 6 126.1683 117.9347 114.3453 124.5271 114.9051 119.6025 114.533 112.8613 113.4382 111.5843 107.2583 110.4146 110.2032 109.3543 107.9435 110.4148 110.0864 108.678 109.265 109.2442 109.1286 110.101 109.2062 111.1007 108.6527 108.4093 109.3284 118.9021 115.2255 125.872 118.6815 116.5048 124.8117 113.3169 107.9977 106.7547 110.191 110.9072 107.4292 110.8851 110.6734 110.0924 108.9274 108.2389 107.938 115.6318 115.8924 128.4753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 7 12 8 3 -1 182.7235 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 11 17 17 17 8 8 17 17 14 14 26 26 13 13 13 26 26 26 13 13 11 11 16 16 11 11 16 16 13 13 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 3 3 3 24 24 24 25 25 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 11 11 13 13 11 11 16 16 13 13 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 9 10 12 9 10 12 4 5 4 5 4 6 4 6 15 24 25 15 24 25 2 5 3 6 2 4 1 6 3 4 1 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 27 28 29 27 28 29 27 28 -68.2897 170.9261 53.5488 126.7778 5.9936 -111.3837 6.5275 -173.264 171.9267 -7.8648 -6.7869 173.6979 -175.4513 5.0335 -77.9188 44.4393 159.698 90.2493 -147.3925 -32.1338 -179.1354 0.6317 179.5568 -0.9716 179.9083 0.1336 179.56 -0.7225 179.9802 0.4982 -179.8521 0.431 60.1422 -179.1305 -59.6632 179.1908 -60.082 59.3854 -62.3066 58.4207 177.888 -179.719 61.0628 -59.608 58.6269 -60.5913 178.7378 -60.7372 -179.9553 59.3738 -58.7937 62.2074 -178.5475 -179.9245 -58.9235 60.3216 61.2518 -177.7472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 454 A 438 A 438 697 454 63 63 1211.6238558885 29 29 29 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 -0.0286996544 0.000000 4.903895 0.000000 4.910196 4.630070 0.000000 4.404735 2.319832 2.312964 0.000000 2.613837 2.291361 4.030326 2.390314 0.000000 2.613083 4.034068 2.298025 2.393489 2.374273 0.000000 7.221289 3.451967 4.926331 3.527385 4.947986 5.558205 0.000000 6.296472 1.465425 5.047740 2.873333 3.690950 5.063662 2.636013 0.000000 6.922028 2.487975 4.980875 3.127793 4.422597 5.400586 3.468806 1.542539 0.000000 7.236398 2.421922 6.573374 4.354240 4.656440 6.394469 3.417575 1.541915 2.529770 0.000000 3.845574 1.361448 3.490842 1.332232 1.351990 2.673347 3.811311 2.521084 3.184956 3.742388 0.000000 6.679427 2.422319 4.774196 2.953576 4.221477 5.154227 1.152612 1.484198 2.469767 2.447535 3.015181 0.000000 3.853586 3.510084 1.345249 1.343572 2.685363 1.357109 4.534813 4.212786 4.388347 5.675195 2.250881 4.166476 0.000000 6.283590 4.997865 1.461930 2.822343 5.021840 3.682259 4.470751 4.986279 4.707269 6.506062 4.151095 4.490692 2.485221 0.000000 6.868446 5.254661 2.499618 3.362010 5.494764 4.393667 3.738000 5.060688 5.087182 6.467781 4.572352 4.141038 3.249435 1.529826 0.000000 1.755364 3.460687 3.459097 2.649397 1.320905 1.315405 5.626272 4.743769 5.300681 5.867615 2.227168 5.065379 2.234313 4.717192 5.309590 0.000000 4.849028 1.009051 5.461765 3.192377 2.377578 4.522115 4.094878 2.133327 3.265160 2.467946 2.001089 3.108849 4.248973 5.943819 6.157923 3.684511 0.000000 6.548126 2.751326 4.041167 2.499907 4.224537 4.732378 3.577661 2.175622 1.087799 3.479643 2.957238 2.738614 3.614863 3.727827 4.305427 4.863462 3.683127 0.000000 7.972093 3.426210 5.657513 3.999266 5.457273 6.344405 3.502934 2.174645 1.092057 2.769180 4.183527 2.704465 5.236393 5.126211 5.342011 6.322926 4.146022 1.777579 0.000000 6.966496 2.722953 5.573049 3.681593 4.536573 5.723210 4.477891 2.156581 1.092020 2.742060 3.492429 3.407421 4.874440 5.462731 6.022333 5.476010 3.290177 1.777320 1.779513 0.000000 8.250022 3.376406 7.116104 5.027892 5.650409 7.219592 3.467704 2.172797 2.756709 1.090069 4.626554 2.695082 6.366413 6.834262 6.691192 6.810991 3.543677 3.760776 2.547165 3.074276 0.000000 7.268019 2.661473 7.024143 4.761134 4.756589 6.658912 4.442760 2.163361 2.760129 1.092734 4.001018 3.396459 6.050182 7.065459 7.221908 6.016478 2.501054 3.752132 3.114068 2.520155 1.773204 0.000000 7.137103 2.677742 6.925111 4.700513 4.665592 6.537295 3.480053 2.187028 3.489102 1.092237 3.943196 2.699930 5.951115 6.960490 6.766922 5.900140 2.437108 4.329700 3.768816 3.752137 1.770093 1.782448 0.000000 6.507581 4.507955 2.077031 2.576267 4.912124 3.997238 4.179153 4.324254 3.796409 5.826536 3.866608 4.012735 2.687887 1.091298 2.164199 4.843512 5.499804 2.775660 4.171555 4.527722 6.095150 6.322072 6.415669 0.000000 6.953369 6.020939 2.062076 3.821289 5.937960 4.348038 5.469701 5.993521 5.555012 7.510582 5.142950 5.527047 3.308580 1.092673 2.174245 5.497882 6.970341 4.524018 5.906531 6.253543 7.793890 8.033963 8.013571 1.760454 0.000000 4.872243 5.473369 1.008806 3.195091 4.534408 2.396306 5.802468 6.002516 5.970454 7.513878 4.242238 5.712497 1.992580 2.147551 3.055660 3.697444 6.236939 5.025947 6.662514 6.518672 8.091358 7.946843 7.813377 2.942554 2.342339 0.000000 6.922980 5.985365 2.768821 4.025769 5.904835 4.526618 4.470126 5.942370 6.098272 7.330113 5.172997 4.972127 3.619644 2.174579 1.093484 5.530318 6.822988 5.320425 6.400195 7.013786 7.604725 8.102229 7.521809 3.075491 2.533112 2.982631 0.000000 6.495579 4.457633 2.790008 2.872680 4.883390 4.208904 2.742660 4.240930 4.531043 5.580196 3.910774 3.198100 3.074509 2.169898 1.090794 4.897116 5.312313 3.918064 4.817284 5.507456 5.835047 6.395128 5.785008 2.502564 3.078565 3.489614 1.777452 0.000000 7.922851 5.875679 3.432969 4.166397 6.410032 5.432498 3.902165 5.426183 5.292925 6.752415 5.372007 4.423437 4.224400 2.164693 1.093626 6.323304 6.809306 4.554481 5.328861 6.278091 6.802960 7.546505 7.120853 2.504116 2.504075 3.989494 1.772086 1.766539 0.000000 C9H13ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.897,-1.4684,-.3089;-.9844,-1.6724,.1137;1.0665,2.4599,.5076;-.0257,.4283,.3367;1.2938,-1.5209,-.0797;2.3524,.5946,.1233;-2.893,.5483,-1.7142;-2.3759,-1.2168,.174;-2.715,-.6095,1.5508;-3.2707,-2.4417,-.1027;.1221,-.8793,.1288;-2.6376,-.2107,-.8854;1.1202,1.1295,.3158;-.1699,3.2346,.6;-.8171,3.5065,-.7592;2.3349,-.7082,-.0575;-.8105,-2.6236,-.1748;-2.0758,.2466,1.7557;-3.7598,-.2927,1.5739;-2.5546,-1.3702,2.3177;-4.3213,-2.1524,-.0737;-3.0947,-3.1967,.6674;-3.0579,-2.8703,-1.0845;-.8618,2.6897,1.2444;.0815,4.1697,1.1063;1.9487,2.9392,.4093;-.1324,4.0514,-1.415;-1.1025,2.5719,-1.2437;-1.7207,4.1092,-.6312; 0.5833987 0.3537671 0.2461866 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= 438 RedAO= T EigKep= 6.68D-06 NBF= 438 NBsUse= 438 1.00D-06 EigRej= -1.00D+00 NBFU= 438 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= 452 452 452 452 452 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1139.76240756293 -1139.76240756 1 1.135842135507e+03 -5.098289554695e+03 1.611089855391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324199887 LenY= 11323993317 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8972 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4668708014. 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= 96141 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.63D-14 1.11D-09 XBig12= 1.80D+02 5.81D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.63D-14 1.11D-09 XBig12= 6.12D+01 1.11D+00. 87 vectors produced by pass 2 Test12= 2.63D-14 1.11D-09 XBig12= 1.15D+00 1.23D-01. 87 vectors produced by pass 3 Test12= 2.63D-14 1.11D-09 XBig12= 6.15D-03 6.09D-03. 87 vectors produced by pass 4 Test12= 2.63D-14 1.11D-09 XBig12= 1.31D-05 3.90D-04. 74 vectors produced by pass 5 Test12= 2.63D-14 1.11D-09 XBig12= 1.67D-08 9.37D-06. 28 vectors produced by pass 6 Test12= 2.63D-14 1.11D-09 XBig12= 1.96D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 2.63D-14 1.11D-09 XBig12= 2.45D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 540 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.858 -5.026 183.005 -2.416 -0.036 116.442 255.852 -4.833 273.069 -3.690 -1.409 178.462 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10922.600S Mon Mar 6 22:30:03 2023 -101.55293 -14.36601 -14.35544 -14.32225 -14.32205 -14.32138 -14.32086 -10.30928 -10.30442 -10.30059 -10.28794 -10.22055 -10.21845 -10.20454 -10.19006 -10.16420 -9.46793 -7.23250 -7.22313 -7.22196 -1.05728 -0.99554 -0.96772 -0.92454 -0.91040 -0.89431 -0.84249 -0.82387 -0.76939 -0.73179 -0.68932 -0.68140 -0.65990 -0.62805 -0.59694 -0.57950 -0.54651 -0.50686 -0.50200 -0.49096 -0.48219 -0.45763 -0.45232 -0.44449 -0.43334 -0.42588 -0.42193 -0.41988 -0.40068 -0.39091 -0.38776 -0.38291 -0.37276 -0.37200 -0.36069 -0.35036 -0.34144 -0.32222 -0.30415 -0.28783 -0.28546 -0.27567 -0.25684 -0.03903 -0.02777 -0.01208 -0.00191 0.00691 0.00834 0.01290 0.01682 0.02211 0.02310 0.02998 0.03050 0.04297 0.04539 0.04734 0.05731 0.06018 0.06137 0.06997 0.07660 0.07779 0.07856 0.08416 0.09251 0.09815 0.10117 0.10341 0.10860 0.11409 0.11464 0.12155 0.12323 0.12927 0.13635 0.13789 0.14504 0.14544 0.15156 0.15665 0.16308 0.16597 0.16858 0.17228 0.17662 0.17972 0.18308 0.18730 0.19184 0.19312 0.19782 0.20342 0.20532 0.21004 0.21638 0.21967 0.22389 0.22731 0.23228 0.23362 0.23528 0.24211 0.24373 0.24866 0.25540 0.25988 0.26111 0.26649 0.26863 0.27179 0.27838 0.28094 0.28271 0.28810 0.29188 0.29656 0.30096 0.30894 0.31341 0.31803 0.32195 0.33000 0.33727 0.34223 0.34420 0.35120 0.35613 0.36168 0.36645 0.37634 0.38115 0.39700 0.40309 0.41484 0.41961 0.42830 0.43437 0.44809 0.45161 0.45591 0.47795 0.48325 0.48947 0.49938 0.50212 0.51715 0.52541 0.53768 0.54613 0.55599 0.56593 0.57282 0.58070 0.59951 0.60508 0.61405 0.62497 0.63125 0.63964 0.64379 0.64863 0.66072 0.67218 0.67767 0.68284 0.69515 0.69743 0.70669 0.70978 0.71477 0.72286 0.72987 0.73840 0.75063 0.75369 0.76514 0.76840 0.78384 0.80370 0.81728 0.81809 0.83694 0.84172 0.84856 0.85519 0.86771 0.87577 0.87830 0.88647 0.89637 0.90042 0.90487 0.91086 0.92499 0.93150 0.93894 0.94963 0.95552 0.96401 0.96993 0.97465 0.98995 0.99984 1.00578 1.01896 1.02392 1.04460 1.05412 1.06092 1.08543 1.10698 1.11728 1.11842 1.14080 1.16409 1.17940 1.19072 1.20507 1.22637 1.23699 1.24552 1.27230 1.28841 1.29580 1.30592 1.33825 1.36058 1.37571 1.38197 1.38876 1.39884 1.41074 1.41545 1.42778 1.44363 1.44498 1.46569 1.47534 1.49659 1.51297 1.52670 1.53709 1.55404 1.56790 1.57517 1.58341 1.58521 1.58718 1.60167 1.61709 1.62192 1.63385 1.64941 1.66039 1.66592 1.67780 1.68951 1.69682 1.71381 1.72848 1.73686 1.75253 1.76037 1.76879 1.78237 1.78621 1.79750 1.81541 1.84333 1.87691 1.88030 1.89552 1.92285 1.93351 1.94371 1.95138 1.97794 2.00017 2.01423 2.03570 2.04941 2.09150 2.10466 2.11165 2.12864 2.13150 2.14701 2.15549 2.16062 2.17407 2.18634 2.22348 2.24577 2.27392 2.29463 2.31185 2.31414 2.31690 2.33290 2.34545 2.37593 2.38894 2.42422 2.44731 2.46966 2.47253 2.47874 2.48369 2.49271 2.50562 2.50809 2.51501 2.53136 2.54602 2.54911 2.56600 2.57410 2.59298 2.60362 2.61989 2.62742 2.63127 2.64841 2.65321 2.65523 2.67873 2.69701 2.70975 2.72177 2.72828 2.74334 2.76369 2.79449 2.79558 2.81222 2.83089 2.84540 2.85686 2.87024 2.87389 2.89103 2.90106 2.91862 2.93115 2.93692 2.94562 2.95321 2.97439 2.98823 2.99474 3.02939 3.06421 3.14543 3.16071 3.21205 3.22139 3.26782 3.28807 3.29827 3.40076 3.47019 3.52677 3.58194 3.61259 3.62733 3.68255 3.71190 3.75806 3.76539 3.77803 3.79962 3.82321 3.83541 3.83845 3.85016 3.90079 3.92554 3.93675 3.94782 3.96268 4.02084 4.05902 4.11169 4.21777 4.26446 4.32571 4.45312 4.46780 4.62706 4.77268 4.79888 4.85364 4.87695 5.12176 5.25402 5.30264 9.79503 23.68249 23.79628 23.84796 23.87089 23.89654 23.92114 23.95274 23.97632 24.32351 25.83819 26.16679 26.65924 35.49413 35.60333 35.66321 35.71168 35.74012 35.88994 215.78747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N N N N N C C C C C C C C C H H H H H H H H H H H H H 0.457057 -0.203167 -0.268758 -0.166392 0.057376 -0.018334 -0.266191 0.256240 -0.457132 -0.460372 -0.110824 -0.170963 0.031191 -0.154046 -0.407950 -0.481777 0.324835 0.172387 0.152419 0.156134 0.172864 0.164453 0.171262 0.151588 0.143038 0.297610 0.134155 0.180928 0.142366 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N N N N N C C C C C C C C C 0.457057 0.121668 0.028852 -0.166392 0.057376 -0.018334 -0.266191 0.256240 0.023809 0.048207 -0.110824 -0.170963 0.031191 0.140581 0.049499 -0.481777 0.00000 -1.24589384e+00 4.60675678e-02 1.10114156e+00 1.91857838e+02 -5.02576478e+00 1.83005164e+02 -2.41608460e+00 -3.62662978e-02 1.16442441e+02 -3.3383 -1.7538 0.0008 0.0014 0.0015 1.8794 28.7404 53.7528 68.3412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7390 53.7524 68.3411 85.4343 98.1101 147.1503 175.1075 178.0944 186.1730 189.6369 205.9714 235.7598 248.5875 271.5251 295.5057 324.0826 340.9295 394.5436 414.2567 435.6813 462.0870 483.4721 519.9505 535.8791 580.3061 615.2733 651.5434 676.6596 717.8802 736.4305 745.8659 810.8110 825.1034 873.4385 923.5085 940.9298 954.2249 983.5146 1003.4413 1048.5540 1071.2164 1101.6338 1154.2995 1166.6047 1192.9080 1221.0019 1241.3769 1248.3109 1293.3081 1338.7428 1377.3366 1401.8568 1404.3738 1418.1847 1423.6125 1433.7388 1479.3080 1483.8381 1493.0948 1494.5051 1501.3933 1507.7482 1521.5586 1545.8642 1570.1343 1611.6846 1624.9262 2345.1230 3029.4135 3037.8333 3044.2802 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1139.7624076 4.268E-9 5.135E-6 0.228669 0.2450858 -1139.5173218 -1139.5163776 -1139.5782491 -7.4747971,11.1243473,-3.6495503,9.8832265,5.3727594,-3.2004501 C01 [X(C9H13Cl1N6)] 1.2491791 0.1393396 1.0895056 -0.9811523 0.3404466 -0.1365165 0.344685 -0.1820136 0.0451024 -0.1636057 0.0548423 -0.1102441 -1.4117875 -0.5561077 0.0534486 -0.7541647 -0.8176229 -0.0278166 -0.0558608 -0.1098335 -0.4221439 -0.4491046 0.2645006 0.0528821 0.3457396 -1.5377084 0.1920199 -0.0069598 0.4120107 -0.5050827 -0.8937591 -0.4219238 0.0240061 -0.4020097 -1.5766341 0.2270811 0.0115934 0.204667 -0.2911047 -2.0354994 -0.3038498 -0.0705684 -0.1487231 -0.8516217 0.1083541 -0.1401628 0.1173735 -0.250305 -1.2317741 0.6360757 -0.1798863 0.3987217 -1.5020487 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0.0726535 0.017122 0.0104168 -0.0105606 -0.0007094 0.0562384 0.0077196 0.0350748 0.0103297 -0.103711 0.1514361 -0.0140231 0.0930386 0.0112967 0.000179 -0.029133 -0.0161157 0.0447775 192.6432995|-4.051783|181.9042589|2.4543019|-4.6621553|116.7578843 -0.000012324 0.000004423 -0.000002721 -0.000008829 -0.000003667 0.000001181 0.000002125 0.000005726 0.000004368 -0.000011314 0.000003365 -0.000001329 -0.000010887 -0.000005378 -0.000009083 -0.000006000 0.000008523 -0.000003101 0.000001164 0.000000318 -0.000000798 0.000003802 -0.000005778 -0.000005543 -0.000003313 0.000006160 -0.000006992 0.000001304 -0.000003720 -0.000002902 0.000010667 -0.000000072 0.000015642 0.000003525 0.000002030 0.000002643 0.000013416 -0.000007141 -0.000001135 -0.000004759 0.000001319 -0.000011049 -0.000002259 0.000002042 0.000009893 0.000016852 -0.000006413 -0.000000062 0.000000948 0.000003774 0.000002854 -0.000000620 -0.000001734 0.000002083 -0.000000034 -0.000001121 0.000002555 -0.000000690 -0.000000273 0.000001014 0.000000794 0.000001901 0.000000858 0.000000825 0.000001909 -0.000000206 0.000000355 0.000000589 0.000000067 0.000001413 -0.000000682 0.000002294 0.000000964 -0.000000138 0.000002409 0.000000501 -0.000001939 0.000000260 0.000000485 -0.000001458 -0.000001800 0.000000831 -0.000001817 -0.000000491 0.000001059 -0.000000748 -0.000000910 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9034,1.099,-.4217;.9457,1.7359,-.0623;-.754,-2.5104,.6571;.1653,-.4141,.3253;-1.3127,1.383,-.2221;-2.1915,-.7914,.1476;3.0257,-.4504,-1.7385;2.3704,1.4024,.0183;2.7634,.9298,1.4331;3.1596,2.6727,-.3572;-.0911,.8576,.0223;2.711,.3449,-.9659;-.9185,-1.207,.3675;.5426,-3.1714,.7949;1.2056,-3.49,-.5465;-2.2827,.4912,-.1295;.6926,2.6452,-.419;2.1981,.0417,1.7071;3.831,.7028,1.4696;2.5432,1.7299,2.1428;4.2306,2.474,-.3169;2.9242,3.4661,.3563;2.9087,3.0076,-1.3661;1.1892,-2.5246,1.3904;.3715,-4.0835,1.3717;-1.5938,-3.0668,.6032;.5662,-4.1369,-1.1534;1.4108,-2.5738,-1.1018;2.1565,-4.0048,-.3828; Gaussian 16 6-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H13ClN6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9034,1.099,-.4217;.9457,1.7359,-.0623;-.754,-2.5104,.6571;.1653,-.4141,.3253;-1.3127,1.383,-.2221;-2.1915,-.7914,.1476;3.0257,-.4504,-1.7385;2.3704,1.4024,.0183;2.7634,.9298,1.4331;3.1596,2.6727,-.3572;-.0911,.8576,.0223;2.711,.3449,-.9659;-.9185,-1.207,.3675;.5426,-3.1714,.7949;1.2056,-3.49,-.5465;-2.2827,.4912,-.1295;.6926,2.6452,-.419;2.1981,.0417,1.7071;3.831,.7028,1.4696;2.5432,1.7299,2.1428;4.2306,2.474,-.3169;2.9242,3.4661,.3563;2.9087,3.0076,-1.3661;1.1892,-2.5246,1.3904;.3715,-4.0835,1.3717;-1.5938,-3.0668,.6032;.5662,-4.1369,-1.1534;1.4108,-2.5738,-1.1018;2.1565,-4.0048,-.3828; oldchk=/home/davidvar/Almacen/Triazines/Cyanazine/gaussian/gas/CONF1/opt-b3lyp- #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 Cyanazine/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 454 A 438 A 438 697 454 63 63 1211.6238558885 29 29 29 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 -0.0286996544 0.000000 4.903895 0.000000 4.910196 4.630070 0.000000 4.404735 2.319832 2.312964 0.000000 2.613837 2.291361 4.030326 2.390314 0.000000 2.613083 4.034068 2.298025 2.393489 2.374273 0.000000 7.221289 3.451967 4.926331 3.527385 4.947986 5.558205 0.000000 6.296472 1.465425 5.047740 2.873333 3.690950 5.063662 2.636013 0.000000 6.922028 2.487975 4.980875 3.127793 4.422597 5.400586 3.468806 1.542539 0.000000 7.236398 2.421922 6.573374 4.354240 4.656440 6.394469 3.417575 1.541915 2.529770 0.000000 3.845574 1.361448 3.490842 1.332232 1.351990 2.673347 3.811311 2.521084 3.184956 3.742388 0.000000 6.679427 2.422319 4.774196 2.953576 4.221477 5.154227 1.152612 1.484198 2.469767 2.447535 3.015181 0.000000 3.853586 3.510084 1.345249 1.343572 2.685363 1.357109 4.534813 4.212786 4.388347 5.675195 2.250881 4.166476 0.000000 6.283590 4.997865 1.461930 2.822343 5.021840 3.682259 4.470751 4.986279 4.707269 6.506062 4.151095 4.490692 2.485221 0.000000 6.868446 5.254661 2.499618 3.362010 5.494764 4.393667 3.738000 5.060688 5.087182 6.467781 4.572352 4.141038 3.249435 1.529826 0.000000 1.755364 3.460687 3.459097 2.649397 1.320905 1.315405 5.626272 4.743769 5.300681 5.867615 2.227168 5.065379 2.234313 4.717192 5.309590 0.000000 4.849028 1.009051 5.461765 3.192377 2.377578 4.522115 4.094878 2.133327 3.265160 2.467946 2.001089 3.108849 4.248973 5.943819 6.157923 3.684511 0.000000 6.548126 2.751326 4.041167 2.499907 4.224537 4.732378 3.577661 2.175622 1.087799 3.479643 2.957238 2.738614 3.614863 3.727827 4.305427 4.863462 3.683127 0.000000 7.972093 3.426210 5.657513 3.999266 5.457273 6.344405 3.502934 2.174645 1.092057 2.769180 4.183527 2.704465 5.236393 5.126211 5.342011 6.322926 4.146022 1.777579 0.000000 6.966496 2.722953 5.573049 3.681593 4.536573 5.723210 4.477891 2.156581 1.092020 2.742060 3.492429 3.407421 4.874440 5.462731 6.022333 5.476010 3.290177 1.777320 1.779513 0.000000 8.250022 3.376406 7.116104 5.027892 5.650409 7.219592 3.467704 2.172797 2.756709 1.090069 4.626554 2.695082 6.366413 6.834262 6.691192 6.810991 3.543677 3.760776 2.547165 3.074276 0.000000 7.268019 2.661473 7.024143 4.761134 4.756589 6.658912 4.442760 2.163361 2.760129 1.092734 4.001018 3.396459 6.050182 7.065459 7.221908 6.016478 2.501054 3.752132 3.114068 2.520155 1.773204 0.000000 7.137103 2.677742 6.925111 4.700513 4.665592 6.537295 3.480053 2.187028 3.489102 1.092237 3.943196 2.699930 5.951115 6.960490 6.766922 5.900140 2.437108 4.329700 3.768816 3.752137 1.770093 1.782448 0.000000 6.507581 4.507955 2.077031 2.576267 4.912124 3.997238 4.179153 4.324254 3.796409 5.826536 3.866608 4.012735 2.687887 1.091298 2.164199 4.843512 5.499804 2.775660 4.171555 4.527722 6.095150 6.322072 6.415669 0.000000 6.953369 6.020939 2.062076 3.821289 5.937960 4.348038 5.469701 5.993521 5.555012 7.510582 5.142950 5.527047 3.308580 1.092673 2.174245 5.497882 6.970341 4.524018 5.906531 6.253543 7.793890 8.033963 8.013571 1.760454 0.000000 4.872243 5.473369 1.008806 3.195091 4.534408 2.396306 5.802468 6.002516 5.970454 7.513878 4.242238 5.712497 1.992580 2.147551 3.055660 3.697444 6.236939 5.025947 6.662514 6.518672 8.091358 7.946843 7.813377 2.942554 2.342339 0.000000 6.922980 5.985365 2.768821 4.025769 5.904835 4.526618 4.470126 5.942370 6.098272 7.330113 5.172997 4.972127 3.619644 2.174579 1.093484 5.530318 6.822988 5.320425 6.400195 7.013786 7.604725 8.102229 7.521809 3.075491 2.533112 2.982631 0.000000 6.495579 4.457633 2.790008 2.872680 4.883390 4.208904 2.742660 4.240930 4.531043 5.580196 3.910774 3.198100 3.074509 2.169898 1.090794 4.897116 5.312313 3.918064 4.817284 5.507456 5.835047 6.395128 5.785008 2.502564 3.078565 3.489614 1.777452 0.000000 7.922851 5.875679 3.432969 4.166397 6.410032 5.432498 3.902165 5.426183 5.292925 6.752415 5.372007 4.423437 4.224400 2.164693 1.093626 6.323304 6.809306 4.554481 5.328861 6.278091 6.802960 7.546505 7.120853 2.504116 2.504075 3.989494 1.772086 1.766539 0.000000 C9H13ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.897,-1.4684,-.3089;-.9844,-1.6724,.1137;1.0665,2.4599,.5076;-.0257,.4283,.3367;1.2938,-1.5209,-.0797;2.3524,.5946,.1233;-2.893,.5483,-1.7142;-2.3759,-1.2168,.174;-2.715,-.6095,1.5508;-3.2707,-2.4417,-.1027;.1221,-.8793,.1288;-2.6376,-.2107,-.8854;1.1202,1.1295,.3158;-.1699,3.2346,.6;-.8171,3.5065,-.7592;2.3349,-.7082,-.0575;-.8105,-2.6236,-.1748;-2.0758,.2466,1.7557;-3.7598,-.2927,1.5739;-2.5546,-1.3702,2.3177;-4.3213,-2.1524,-.0737;-3.0947,-3.1967,.6674;-3.0579,-2.8703,-1.0845;-.8618,2.6897,1.2444;.0815,4.1697,1.1063;1.9487,2.9392,.4093;-.1324,4.0514,-1.415;-1.1025,2.5719,-1.2437;-1.7207,4.1092,-.6312; 0.5833987 0.3537671 0.2461866 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= 438 RedAO= T EigKep= 6.68D-06 NBF= 438 NBsUse= 438 1.00D-06 EigRej= -1.00D+00 NBFU= 438 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= 452 452 452 452 452 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1139.76240756299 -1139.76240756 1 1.135842132201e+03 -5.098289547580e+03 1.611089851581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324199887 LenY= 11323993317 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. PT143.700S Mon Mar 6 22:30:44 2023 -101.55293 -14.36602 -14.35544 -14.32225 -14.32205 -14.32138 -14.32086 -10.30928 -10.30442 -10.30059 -10.28794 -10.22055 -10.21845 -10.20454 -10.19006 -10.16420 -9.46793 -7.23250 -7.22313 -7.22196 -1.05728 -0.99554 -0.96772 -0.92454 -0.91040 -0.89431 -0.84249 -0.82387 -0.76939 -0.73179 -0.68932 -0.68140 -0.65990 -0.62805 -0.59694 -0.57950 -0.54651 -0.50686 -0.50200 -0.49096 -0.48219 -0.45763 -0.45232 -0.44449 -0.43334 -0.42588 -0.42193 -0.41988 -0.40068 -0.39091 -0.38776 -0.38291 -0.37276 -0.37200 -0.36069 -0.35036 -0.34144 -0.32222 -0.30415 -0.28783 -0.28546 -0.27567 -0.25684 -0.03903 -0.02777 -0.01208 -0.00191 0.00691 0.00834 0.01290 0.01682 0.02211 0.02310 0.02998 0.03050 0.04297 0.04539 0.04734 0.05731 0.06018 0.06137 0.06997 0.07660 0.07779 0.07856 0.08416 0.09251 0.09815 0.10117 0.10341 0.10860 0.11409 0.11464 0.12155 0.12323 0.12927 0.13635 0.13789 0.14504 0.14544 0.15156 0.15665 0.16308 0.16597 0.16858 0.17228 0.17662 0.17972 0.18308 0.18730 0.19184 0.19312 0.19782 0.20342 0.20532 0.21004 0.21638 0.21967 0.22389 0.22731 0.23228 0.23362 0.23528 0.24211 0.24373 0.24866 0.25540 0.25988 0.26111 0.26649 0.26863 0.27179 0.27838 0.28094 0.28271 0.28810 0.29188 0.29656 0.30096 0.30894 0.31341 0.31803 0.32195 0.33000 0.33727 0.34223 0.34420 0.35120 0.35613 0.36168 0.36645 0.37634 0.38115 0.39700 0.40309 0.41484 0.41961 0.42830 0.43437 0.44809 0.45161 0.45591 0.47795 0.48325 0.48947 0.49938 0.50212 0.51715 0.52541 0.53768 0.54613 0.55599 0.56593 0.57282 0.58070 0.59951 0.60508 0.61405 0.62497 0.63125 0.63964 0.64379 0.64863 0.66072 0.67218 0.67767 0.68284 0.69515 0.69743 0.70669 0.70978 0.71477 0.72286 0.72987 0.73840 0.75063 0.75369 0.76514 0.76840 0.78384 0.80370 0.81728 0.81809 0.83694 0.84172 0.84856 0.85519 0.86771 0.87577 0.87830 0.88647 0.89637 0.90042 0.90487 0.91086 0.92499 0.93150 0.93894 0.94963 0.95552 0.96401 0.96993 0.97465 0.98995 0.99984 1.00578 1.01896 1.02392 1.04460 1.05412 1.06092 1.08543 1.10698 1.11728 1.11842 1.14080 1.16409 1.17940 1.19072 1.20507 1.22637 1.23699 1.24552 1.27230 1.28841 1.29580 1.30592 1.33825 1.36057 1.37571 1.38197 1.38876 1.39884 1.41074 1.41545 1.42778 1.44363 1.44498 1.46569 1.47534 1.49659 1.51297 1.52670 1.53709 1.55404 1.56790 1.57517 1.58341 1.58521 1.58718 1.60167 1.61709 1.62192 1.63385 1.64941 1.66039 1.66592 1.67780 1.68951 1.69682 1.71381 1.72848 1.73686 1.75253 1.76037 1.76879 1.78237 1.78621 1.79750 1.81541 1.84333 1.87691 1.88030 1.89552 1.92285 1.93351 1.94371 1.95138 1.97794 2.00017 2.01423 2.03570 2.04941 2.09150 2.10466 2.11165 2.12864 2.13150 2.14701 2.15549 2.16062 2.17407 2.18634 2.22348 2.24577 2.27392 2.29463 2.31185 2.31414 2.31690 2.33290 2.34545 2.37593 2.38894 2.42422 2.44731 2.46966 2.47253 2.47874 2.48369 2.49271 2.50562 2.50809 2.51501 2.53136 2.54602 2.54911 2.56600 2.57410 2.59298 2.60362 2.61989 2.62742 2.63127 2.64841 2.65321 2.65523 2.67873 2.69701 2.70975 2.72177 2.72828 2.74334 2.76369 2.79449 2.79558 2.81222 2.83089 2.84540 2.85686 2.87024 2.87389 2.89103 2.90106 2.91862 2.93115 2.93692 2.94562 2.95321 2.97439 2.98823 2.99474 3.02939 3.06421 3.14543 3.16071 3.21205 3.22138 3.26782 3.28807 3.29827 3.40076 3.47019 3.52677 3.58194 3.61259 3.62733 3.68255 3.71190 3.75806 3.76539 3.77803 3.79962 3.82321 3.83541 3.83845 3.85016 3.90079 3.92554 3.93675 3.94782 3.96268 4.02084 4.05902 4.11169 4.21777 4.26446 4.32571 4.45312 4.46780 4.62706 4.77268 4.79888 4.85364 4.87695 5.12176 5.25402 5.30264 9.79503 23.68249 23.79628 23.84796 23.87089 23.89654 23.92114 23.95274 23.97632 24.32351 25.83819 26.16679 26.65924 35.49413 35.60333 35.66321 35.71168 35.74012 35.88994 215.78747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N N N N N C C C C C C C C C H H H H H H H H H H H H H 0.457057 -0.203167 -0.268758 -0.166393 0.057377 -0.018335 -0.266187 0.256239 -0.457132 -0.460372 -0.110824 -0.170968 0.031192 -0.154045 -0.407950 -0.481776 0.324836 0.172387 0.152419 0.156134 0.172864 0.164453 0.171262 0.151588 0.143038 0.297610 0.134155 0.180928 0.142366 -0.00000 -3.1667 0.1171 2.7988 4.2279 -109.5509 -88.5066 -107.1046 14.6658 -7.9303 3.3998 -7.8302 13.2141 -5.3839 14.6658 -7.9303 3.3998 -20.4429 27.9185 13.2236 -7.0675 -21.0701 27.4473 17.6049 -6.9488 5.9836 -7.3855 -3421.9413 -1965.6998 -482.6926 69.0218 -93.7679 88.0417 33.3903 -44.5410 10.7187 -874.3431 -689.4558 -435.6124 26.3534 -2.1897 14.3150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON DAVIDVAR 2023-03-06T00:00:00.000 0 Wavefunction Cyanazine/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1139.7624076 RMSD=9.271e-09 Dipole=1.2491804,0.1393347,1.0894983 Quadrupole=-7.4747895,11.1243332,-3.6495437,9.8831842,5.3727217,-3.200433 PG=C01 [X(C9H13Cl1N6)] 0 -3.9033507218 1.0990307499 -0.4216810186 0 0.9457177674 1.735885593 -0.0623237737 0 -0.7540137997 -2.5103960282 0.657085316 0 0.1653350504 -0.4140866628 0.3252899538 0 -1.3126599363 1.3829914175 -0.2221044734 0 -2.191538191 -0.7914150458 0.1476298048 0 3.0257252397 -0.4504411904 -1.7385149802 0 2.3704043313 1.4023522505 0.018265422 0 2.7634160572 0.9297610117 1.4330537201 0 3.1595752662 2.6726803774 -0.3572050745 0 -0.091123281 0.8576221946 0.022257491 0 2.7110136708 0.3448637327 -0.9658831036 0 -0.9184826783 -1.2070191166 0.3675104691 0 0.5426470503 -3.1713831826 0.7949426385 0 1.2055699433 -3.4899674316 -0.5464766293 0 -2.2826967103 0.4912249774 -0.1295231796 0 0.6925555585 2.6452242554 -0.4189705942 0 2.198135402 0.0417069833 1.7071409841 0 3.8310096005 0.7028314187 1.4696040688 0 2.543153895 1.7299063273 2.1428143908 0 4.2306182244 2.4739588905 -0.3168648031 0 2.9242176219 3.4661198041 0.3563273881 0 2.9086638885 3.0076444212 -1.3660773142 0 1.1891972829 -2.5246184094 1.3904257573 0 0.3714899794 -4.0835293738 1.3716827008 0 -1.5937674172 -3.0668107318 0.6031794196 0 0.5661924347 -4.1369477841 -1.1533709822 0 1.4107864113 -2.5738294969 -1.1018230245 0 2.1564650174 -4.0047608016 -0.382754309 Gaussian 16 6-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H13ClN6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9034,1.099,-.4217;.9457,1.7359,-.0623;-.754,-2.5104,.6571;.1653,-.4141,.3253;-1.3127,1.383,-.2221;-2.1915,-.7914,.1476;3.0257,-.4504,-1.7385;2.3704,1.4024,.0183;2.7634,.9298,1.4331;3.1596,2.6727,-.3572;-.0911,.8576,.0223;2.711,.3449,-.9659;-.9185,-1.207,.3675;.5426,-3.1714,.7949;1.2056,-3.49,-.5465;-2.2827,.4912,-.1295;.6926,2.6452,-.419;2.1981,.0417,1.7071;3.831,.7028,1.4696;2.5432,1.7299,2.1428;4.2306,2.474,-.3169;2.9242,3.4661,.3563;2.9087,3.0076,-1.3661;1.1892,-2.5246,1.3904;.3715,-4.0835,1.3717;-1.5938,-3.0668,.6032;.5662,-4.1369,-1.1534;1.4108,-2.5738,-1.1018;2.1565,-4.0048,-.3828; oldchk=/home/davidvar/Almacen/Triazines/Cyanazine/gaussian/gas/CONF1/opt-b3lyp- #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 Cyanazine/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 454 A 438 A 438 697 454 63 63 1211.6238558885 29 29 29 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 -0.0286996544 0.000000 4.903895 0.000000 4.910196 4.630070 0.000000 4.404735 2.319832 2.312964 0.000000 2.613837 2.291361 4.030326 2.390314 0.000000 2.613083 4.034068 2.298025 2.393489 2.374273 0.000000 7.221289 3.451967 4.926331 3.527385 4.947986 5.558205 0.000000 6.296472 1.465425 5.047740 2.873333 3.690950 5.063662 2.636013 0.000000 6.922028 2.487975 4.980875 3.127793 4.422597 5.400586 3.468806 1.542539 0.000000 7.236398 2.421922 6.573374 4.354240 4.656440 6.394469 3.417575 1.541915 2.529770 0.000000 3.845574 1.361448 3.490842 1.332232 1.351990 2.673347 3.811311 2.521084 3.184956 3.742388 0.000000 6.679427 2.422319 4.774196 2.953576 4.221477 5.154227 1.152612 1.484198 2.469767 2.447535 3.015181 0.000000 3.853586 3.510084 1.345249 1.343572 2.685363 1.357109 4.534813 4.212786 4.388347 5.675195 2.250881 4.166476 0.000000 6.283590 4.997865 1.461930 2.822343 5.021840 3.682259 4.470751 4.986279 4.707269 6.506062 4.151095 4.490692 2.485221 0.000000 6.868446 5.254661 2.499618 3.362010 5.494764 4.393667 3.738000 5.060688 5.087182 6.467781 4.572352 4.141038 3.249435 1.529826 0.000000 1.755364 3.460687 3.459097 2.649397 1.320905 1.315405 5.626272 4.743769 5.300681 5.867615 2.227168 5.065379 2.234313 4.717192 5.309590 0.000000 4.849028 1.009051 5.461765 3.192377 2.377578 4.522115 4.094878 2.133327 3.265160 2.467946 2.001089 3.108849 4.248973 5.943819 6.157923 3.684511 0.000000 6.548126 2.751326 4.041167 2.499907 4.224537 4.732378 3.577661 2.175622 1.087799 3.479643 2.957238 2.738614 3.614863 3.727827 4.305427 4.863462 3.683127 0.000000 7.972093 3.426210 5.657513 3.999266 5.457273 6.344405 3.502934 2.174645 1.092057 2.769180 4.183527 2.704465 5.236393 5.126211 5.342011 6.322926 4.146022 1.777579 0.000000 6.966496 2.722953 5.573049 3.681593 4.536573 5.723210 4.477891 2.156581 1.092020 2.742060 3.492429 3.407421 4.874440 5.462731 6.022333 5.476010 3.290177 1.777320 1.779513 0.000000 8.250022 3.376406 7.116104 5.027892 5.650409 7.219592 3.467704 2.172797 2.756709 1.090069 4.626554 2.695082 6.366413 6.834262 6.691192 6.810991 3.543677 3.760776 2.547165 3.074276 0.000000 7.268019 2.661473 7.024143 4.761134 4.756589 6.658912 4.442760 2.163361 2.760129 1.092734 4.001018 3.396459 6.050182 7.065459 7.221908 6.016478 2.501054 3.752132 3.114068 2.520155 1.773204 0.000000 7.137103 2.677742 6.925111 4.700513 4.665592 6.537295 3.480053 2.187028 3.489102 1.092237 3.943196 2.699930 5.951115 6.960490 6.766922 5.900140 2.437108 4.329700 3.768816 3.752137 1.770093 1.782448 0.000000 6.507581 4.507955 2.077031 2.576267 4.912124 3.997238 4.179153 4.324254 3.796409 5.826536 3.866608 4.012735 2.687887 1.091298 2.164199 4.843512 5.499804 2.775660 4.171555 4.527722 6.095150 6.322072 6.415669 0.000000 6.953369 6.020939 2.062076 3.821289 5.937960 4.348038 5.469701 5.993521 5.555012 7.510582 5.142950 5.527047 3.308580 1.092673 2.174245 5.497882 6.970341 4.524018 5.906531 6.253543 7.793890 8.033963 8.013571 1.760454 0.000000 4.872243 5.473369 1.008806 3.195091 4.534408 2.396306 5.802468 6.002516 5.970454 7.513878 4.242238 5.712497 1.992580 2.147551 3.055660 3.697444 6.236939 5.025947 6.662514 6.518672 8.091358 7.946843 7.813377 2.942554 2.342339 0.000000 6.922980 5.985365 2.768821 4.025769 5.904835 4.526618 4.470126 5.942370 6.098272 7.330113 5.172997 4.972127 3.619644 2.174579 1.093484 5.530318 6.822988 5.320425 6.400195 7.013786 7.604725 8.102229 7.521809 3.075491 2.533112 2.982631 0.000000 6.495579 4.457633 2.790008 2.872680 4.883390 4.208904 2.742660 4.240930 4.531043 5.580196 3.910774 3.198100 3.074509 2.169898 1.090794 4.897116 5.312313 3.918064 4.817284 5.507456 5.835047 6.395128 5.785008 2.502564 3.078565 3.489614 1.777452 0.000000 7.922851 5.875679 3.432969 4.166397 6.410032 5.432498 3.902165 5.426183 5.292925 6.752415 5.372007 4.423437 4.224400 2.164693 1.093626 6.323304 6.809306 4.554481 5.328861 6.278091 6.802960 7.546505 7.120853 2.504116 2.504075 3.989494 1.772086 1.766539 0.000000 C9H13ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.897,-1.4684,-.3089;-.9844,-1.6724,.1137;1.0665,2.4599,.5076;-.0257,.4283,.3367;1.2938,-1.5209,-.0797;2.3524,.5946,.1233;-2.893,.5483,-1.7142;-2.3759,-1.2168,.174;-2.715,-.6095,1.5508;-3.2707,-2.4417,-.1027;.1221,-.8793,.1288;-2.6376,-.2107,-.8854;1.1202,1.1295,.3158;-.1699,3.2346,.6;-.8171,3.5065,-.7592;2.3349,-.7082,-.0575;-.8105,-2.6236,-.1748;-2.0758,.2466,1.7557;-3.7598,-.2927,1.5739;-2.5546,-1.3702,2.3177;-4.3213,-2.1524,-.0737;-3.0947,-3.1967,.6674;-3.0579,-2.8703,-1.0845;-.8618,2.6897,1.2444;.0815,4.1697,1.1063;1.9487,2.9392,.4093;-.1324,4.0514,-1.415;-1.1025,2.5719,-1.2437;-1.7207,4.1092,-.6312; 0.5833987 0.3537671 0.2461866 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= 438 RedAO= T EigKep= 6.68D-06 NBF= 438 NBsUse= 438 1.00D-06 EigRej= -1.00D+00 NBFU= 438 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= 452 452 452 452 452 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1139.76240756299 -1139.76240756 1 1.135842132201e+03 -5.098289547580e+03 1.611089851581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324199887 LenY= 11323993317 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 5.0713 244.48 0.0361 0.000 62 65 -0.19619 63 64 0.66040 63 65 -0.10267 -1139.57604020 2 Singlet-A 5.3720 230.80 0.0010 0.000 60 64 0.45740 61 64 0.51387 61 65 0.12730 3 Singlet-A 5.4273 228.45 0.0036 0.000 60 64 0.51381 61 64 -0.46438 4 Singlet-A 5.6796 218.30 0.0385 0.000 60 64 -0.11768 60 65 -0.22764 61 65 0.57537 63 65 0.28889 5 Singlet-A 5.7195 216.77 0.0616 0.000 61 65 0.19189 62 64 0.51167 62 65 0.21781 63 65 -0.35078 6 Singlet-A 5.8190 213.07 0.0794 0.000 60 65 -0.34105 61 65 -0.29760 62 64 0.35402 63 65 0.36104 7 Singlet-A 5.8778 210.93 0.0769 0.000 60 65 0.55373 62 64 0.18734 63 65 0.32321 63 66 -0.13378 8 Singlet-A 5.9901 206.98 0.0187 0.000 62 64 0.10008 62 65 -0.10805 63 65 0.13293 63 66 0.55018 63 67 -0.34971 9 Singlet-A 6.0583 204.65 0.3586 0.000 62 64 -0.17556 62 65 0.59274 62 66 -0.10755 63 64 0.17736 63 66 0.16274 10 Singlet-A 6.2047 199.82 0.0261 0.000 62 65 -0.13192 62 66 -0.18306 63 66 0.32171 63 67 0.53945 63 69 -0.12225 63 73 -0.10831 PT6069.200S Mon Mar 6 22:53:15 2023 -101.55293 -14.36602 -14.35544 -14.32225 -14.32205 -14.32138 -14.32086 -10.30928 -10.30442 -10.30059 -10.28794 -10.22055 -10.21845 -10.20454 -10.19006 -10.16420 -9.46793 -7.23250 -7.22313 -7.22196 -1.05728 -0.99554 -0.96772 -0.92454 -0.91040 -0.89431 -0.84249 -0.82387 -0.76939 -0.73179 -0.68932 -0.68140 -0.65990 -0.62805 -0.59694 -0.57950 -0.54651 -0.50686 -0.50200 -0.49096 -0.48219 -0.45763 -0.45232 -0.44449 -0.43334 -0.42588 -0.42193 -0.41988 -0.40068 -0.39091 -0.38776 -0.38291 -0.37276 -0.37200 -0.36069 -0.35036 -0.34144 -0.32222 -0.30415 -0.28783 -0.28546 -0.27567 -0.25684 -0.03903 -0.02777 -0.01208 -0.00191 0.00691 0.00834 0.01290 0.01682 0.02211 0.02310 0.02998 0.03050 0.04297 0.04539 0.04734 0.05731 0.06018 0.06137 0.06997 0.07660 0.07779 0.07856 0.08416 0.09251 0.09815 0.10117 0.10341 0.10860 0.11409 0.11464 0.12155 0.12323 0.12927 0.13635 0.13789 0.14504 0.14544 0.15156 0.15665 0.16308 0.16597 0.16858 0.17228 0.17662 0.17972 0.18308 0.18730 0.19184 0.19312 0.19782 0.20342 0.20532 0.21004 0.21638 0.21967 0.22389 0.22731 0.23228 0.23362 0.23528 0.24211 0.24373 0.24866 0.25540 0.25988 0.26111 0.26649 0.26863 0.27179 0.27838 0.28094 0.28271 0.28810 0.29188 0.29656 0.30096 0.30894 0.31341 0.31803 0.32195 0.33000 0.33727 0.34223 0.34420 0.35120 0.35613 0.36168 0.36645 0.37634 0.38115 0.39700 0.40309 0.41484 0.41961 0.42830 0.43437 0.44809 0.45161 0.45591 0.47795 0.48325 0.48947 0.49938 0.50212 0.51715 0.52541 0.53768 0.54613 0.55599 0.56593 0.57282 0.58070 0.59951 0.60508 0.61405 0.62497 0.63125 0.63964 0.64379 0.64863 0.66072 0.67218 0.67767 0.68284 0.69515 0.69743 0.70669 0.70978 0.71477 0.72286 0.72987 0.73840 0.75063 0.75369 0.76514 0.76840 0.78384 0.80370 0.81728 0.81809 0.83694 0.84172 0.84856 0.85519 0.86771 0.87577 0.87830 0.88647 0.89637 0.90042 0.90487 0.91086 0.92499 0.93150 0.93894 0.94963 0.95552 0.96401 0.96993 0.97465 0.98995 0.99984 1.00578 1.01896 1.02392 1.04460 1.05412 1.06092 1.08543 1.10698 1.11728 1.11842 1.14080 1.16409 1.17940 1.19072 1.20507 1.22637 1.23699 1.24552 1.27230 1.28841 1.29580 1.30592 1.33825 1.36057 1.37571 1.38197 1.38876 1.39884 1.41074 1.41545 1.42778 1.44363 1.44498 1.46569 1.47534 1.49659 1.51297 1.52670 1.53709 1.55404 1.56790 1.57517 1.58341 1.58521 1.58718 1.60167 1.61709 1.62192 1.63385 1.64941 1.66039 1.66592 1.67780 1.68951 1.69682 1.71381 1.72848 1.73686 1.75253 1.76037 1.76879 1.78237 1.78621 1.79750 1.81541 1.84333 1.87691 1.88030 1.89552 1.92285 1.93351 1.94371 1.95138 1.97794 2.00017 2.01423 2.03570 2.04941 2.09150 2.10466 2.11165 2.12864 2.13150 2.14701 2.15549 2.16062 2.17407 2.18634 2.22348 2.24577 2.27392 2.29463 2.31185 2.31414 2.31690 2.33290 2.34545 2.37593 2.38894 2.42422 2.44731 2.46966 2.47253 2.47874 2.48369 2.49271 2.50562 2.50809 2.51501 2.53136 2.54602 2.54911 2.56600 2.57410 2.59298 2.60362 2.61989 2.62742 2.63127 2.64841 2.65321 2.65523 2.67873 2.69701 2.70975 2.72177 2.72828 2.74334 2.76369 2.79449 2.79558 2.81222 2.83089 2.84540 2.85686 2.87024 2.87389 2.89103 2.90106 2.91862 2.93115 2.93692 2.94562 2.95321 2.97439 2.98823 2.99474 3.02939 3.06421 3.14543 3.16071 3.21205 3.22138 3.26782 3.28807 3.29827 3.40076 3.47019 3.52677 3.58194 3.61259 3.62733 3.68255 3.71190 3.75806 3.76539 3.77803 3.79962 3.82321 3.83541 3.83845 3.85016 3.90079 3.92554 3.93675 3.94782 3.96268 4.02084 4.05902 4.11169 4.21777 4.26446 4.32571 4.45312 4.46780 4.62706 4.77268 4.79888 4.85364 4.87695 5.12176 5.25402 5.30264 9.79503 23.68249 23.79628 23.84796 23.87089 23.89654 23.92114 23.95274 23.97632 24.32351 25.83819 26.16679 26.65924 35.49413 35.60333 35.66321 35.71168 35.74012 35.88994 215.78747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N N N N N C C C C C C C C C H H H H H H H H H H H H H 0.457057 -0.203167 -0.268758 -0.166393 0.057377 -0.018335 -0.266187 0.256239 -0.457132 -0.460372 -0.110824 -0.170968 0.031192 -0.154045 -0.407950 -0.481776 0.324836 0.172387 0.152419 0.156134 0.172864 0.164453 0.171262 0.151588 0.143038 0.297610 0.134155 0.180928 0.142366 -0.00000 -3.1667 0.1171 2.7988 4.2279 -109.5509 -88.5066 -107.1046 14.6658 -7.9303 3.3998 -7.8302 13.2141 -5.3839 14.6658 -7.9303 3.3998 -20.4429 27.9185 13.2236 -7.0675 -21.0701 27.4473 17.6049 -6.9488 5.9836 -7.3855 -3421.9413 -1965.6998 -482.6926 69.0218 -93.7679 88.0417 33.3903 -44.5410 10.7187 -874.3431 -689.4558 -435.6124 26.3534 -2.1897 14.3150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON DAVIDVAR 2023-03-06T00:00:00.000 0 Electronic spectrum Cyanazine/ CONF1gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1139.7624076 RMSD=9.266e-09 PG=C01 [X(C9H13Cl1N6)] 0 -3.9033507218 1.0990307499 -0.4216810186 0 0.9457177674 1.735885593 -0.0623237737 0 -0.7540137997 -2.5103960282 0.657085316 0 0.1653350504 -0.4140866628 0.3252899538 0 -1.3126599363 1.3829914175 -0.2221044734 0 -2.191538191 -0.7914150458 0.1476298048 0 3.0257252397 -0.4504411904 -1.7385149802 0 2.3704043313 1.4023522505 0.018265422 0 2.7634160572 0.9297610117 1.4330537201 0 3.1595752662 2.6726803774 -0.3572050745 0 -0.091123281 0.8576221946 0.022257491 0 2.7110136708 0.3448637327 -0.9658831036 0 -0.9184826783 -1.2070191166 0.3675104691 0 0.5426470503 -3.1713831826 0.7949426385 0 1.2055699433 -3.4899674316 -0.5464766293 0 -2.2826967103 0.4912249774 -0.1295231796 0 0.6925555585 2.6452242554 -0.4189705942 0 2.198135402 0.0417069833 1.7071409841 0 3.8310096005 0.7028314187 1.4696040688 0 2.543153895 1.7299063273 2.1428143908 0 4.2306182244 2.4739588905 -0.3168648031 0 2.9242176219 3.4661198041 0.3563273881 0 2.9086638885 3.0076444212 -1.3660773142 0 1.1891972829 -2.5246184094 1.3904257573 0 0.3714899794 -4.0835293738 1.3716827008 0 -1.5937674172 -3.0668107318 0.6031794196 0 0.5661924347 -4.1369477841 -1.1533709822 0 1.4107864113 -2.5738294969 -1.1018230245 0 2.1564650174 -4.0047608016 -0.382754309 Gaussian 16 6-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H13ClN6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9034,1.099,-.4217;.9457,1.7359,-.0623;-.754,-2.5104,.6571;.1653,-.4141,.3253;-1.3127,1.383,-.2221;-2.1915,-.7914,.1476;3.0257,-.4504,-1.7385;2.3704,1.4024,.0183;2.7634,.9298,1.4331;3.1596,2.6727,-.3572;-.0911,.8576,.0223;2.711,.3449,-.9659;-.9185,-1.207,.3675;.5426,-3.1714,.7949;1.2056,-3.49,-.5465;-2.2827,.4912,-.1295;.6926,2.6452,-.419;2.1981,.0417,1.7071;3.831,.7028,1.4696;2.5432,1.7299,2.1428;4.2306,2.474,-.3169;2.9242,3.4661,.3563;2.9087,3.0076,-1.3661;1.1892,-2.5246,1.3904;.3715,-4.0835,1.3717;-1.5938,-3.0668,.6032;.5662,-4.1369,-1.1534;1.4108,-2.5738,-1.1018;2.1565,-4.0048,-.3828; oldchk=/home/davidvar/Almacen/Triazines/Cyanazine/gaussian/gas/CONF1/opt-b3lyp- #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 Cyanazine/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 845 A 749 A 749 1088 845 63 63 1211.6238558885 29 29 29 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 -0.0286996544 0.000000 4.903895 0.000000 4.910196 4.630070 0.000000 4.404735 2.319832 2.312964 0.000000 2.613837 2.291361 4.030326 2.390314 0.000000 2.613083 4.034068 2.298025 2.393489 2.374273 0.000000 7.221289 3.451967 4.926331 3.527385 4.947986 5.558205 0.000000 6.296472 1.465425 5.047740 2.873333 3.690950 5.063662 2.636013 0.000000 6.922028 2.487975 4.980875 3.127793 4.422597 5.400586 3.468806 1.542539 0.000000 7.236398 2.421922 6.573374 4.354240 4.656440 6.394469 3.417575 1.541915 2.529770 0.000000 3.845574 1.361448 3.490842 1.332232 1.351990 2.673347 3.811311 2.521084 3.184956 3.742388 0.000000 6.679427 2.422319 4.774196 2.953576 4.221477 5.154227 1.152612 1.484198 2.469767 2.447535 3.015181 0.000000 3.853586 3.510084 1.345249 1.343572 2.685363 1.357109 4.534813 4.212786 4.388347 5.675195 2.250881 4.166476 0.000000 6.283590 4.997865 1.461930 2.822343 5.021840 3.682259 4.470751 4.986279 4.707269 6.506062 4.151095 4.490692 2.485221 0.000000 6.868446 5.254661 2.499618 3.362010 5.494764 4.393667 3.738000 5.060688 5.087182 6.467781 4.572352 4.141038 3.249435 1.529826 0.000000 1.755364 3.460687 3.459097 2.649397 1.320905 1.315405 5.626272 4.743769 5.300681 5.867615 2.227168 5.065379 2.234313 4.717192 5.309590 0.000000 4.849028 1.009051 5.461765 3.192377 2.377578 4.522115 4.094878 2.133327 3.265160 2.467946 2.001089 3.108849 4.248973 5.943819 6.157923 3.684511 0.000000 6.548126 2.751326 4.041167 2.499907 4.224537 4.732378 3.577661 2.175622 1.087799 3.479643 2.957238 2.738614 3.614863 3.727827 4.305427 4.863462 3.683127 0.000000 7.972093 3.426210 5.657513 3.999266 5.457273 6.344405 3.502934 2.174645 1.092057 2.769180 4.183527 2.704465 5.236393 5.126211 5.342011 6.322926 4.146022 1.777579 0.000000 6.966496 2.722953 5.573049 3.681593 4.536573 5.723210 4.477891 2.156581 1.092020 2.742060 3.492429 3.407421 4.874440 5.462731 6.022333 5.476010 3.290177 1.777320 1.779513 0.000000 8.250022 3.376406 7.116104 5.027892 5.650409 7.219592 3.467704 2.172797 2.756709 1.090069 4.626554 2.695082 6.366413 6.834262 6.691192 6.810991 3.543677 3.760776 2.547165 3.074276 0.000000 7.268019 2.661473 7.024143 4.761134 4.756589 6.658912 4.442760 2.163361 2.760129 1.092734 4.001018 3.396459 6.050182 7.065459 7.221908 6.016478 2.501054 3.752132 3.114068 2.520155 1.773204 0.000000 7.137103 2.677742 6.925111 4.700513 4.665592 6.537295 3.480053 2.187028 3.489102 1.092237 3.943196 2.699930 5.951115 6.960490 6.766922 5.900140 2.437108 4.329700 3.768816 3.752137 1.770093 1.782448 0.000000 6.507581 4.507955 2.077031 2.576267 4.912124 3.997238 4.179153 4.324254 3.796409 5.826536 3.866608 4.012735 2.687887 1.091298 2.164199 4.843512 5.499804 2.775660 4.171555 4.527722 6.095150 6.322072 6.415669 0.000000 6.953369 6.020939 2.062076 3.821289 5.937960 4.348038 5.469701 5.993521 5.555012 7.510582 5.142950 5.527047 3.308580 1.092673 2.174245 5.497882 6.970341 4.524018 5.906531 6.253543 7.793890 8.033963 8.013571 1.760454 0.000000 4.872243 5.473369 1.008806 3.195091 4.534408 2.396306 5.802468 6.002516 5.970454 7.513878 4.242238 5.712497 1.992580 2.147551 3.055660 3.697444 6.236939 5.025947 6.662514 6.518672 8.091358 7.946843 7.813377 2.942554 2.342339 0.000000 6.922980 5.985365 2.768821 4.025769 5.904835 4.526618 4.470126 5.942370 6.098272 7.330113 5.172997 4.972127 3.619644 2.174579 1.093484 5.530318 6.822988 5.320425 6.400195 7.013786 7.604725 8.102229 7.521809 3.075491 2.533112 2.982631 0.000000 6.495579 4.457633 2.790008 2.872680 4.883390 4.208904 2.742660 4.240930 4.531043 5.580196 3.910774 3.198100 3.074509 2.169898 1.090794 4.897116 5.312313 3.918064 4.817284 5.507456 5.835047 6.395128 5.785008 2.502564 3.078565 3.489614 1.777452 0.000000 7.922851 5.875679 3.432969 4.166397 6.410032 5.432498 3.902165 5.426183 5.292925 6.752415 5.372007 4.423437 4.224400 2.164693 1.093626 6.323304 6.809306 4.554481 5.328861 6.278091 6.802960 7.546505 7.120853 2.504116 2.504075 3.989494 1.772086 1.766539 0.000000 C9H13ClN6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58949999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nCl0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.897,-1.4684,-.3089;-.9844,-1.6724,.1137;1.0665,2.4599,.5076;-.0257,.4283,.3367;1.2938,-1.5209,-.0797;2.3524,.5946,.1233;-2.893,.5483,-1.7142;-2.3759,-1.2168,.174;-2.715,-.6095,1.5508;-3.2707,-2.4417,-.1027;.1221,-.8793,.1288;-2.6376,-.2107,-.8854;1.1202,1.1295,.3158;-.1699,3.2346,.6;-.8171,3.5065,-.7592;2.3349,-.7082,-.0575;-.8105,-2.6236,-.1748;-2.0758,.2466,1.7557;-3.7598,-.2927,1.5739;-2.5546,-1.3702,2.3177;-4.3213,-2.1524,-.0737;-3.0947,-3.1967,.6674;-3.0579,-2.8703,-1.0845;-.8618,2.6897,1.2444;.0815,4.1697,1.1063;1.9487,2.9392,.4093;-.1324,4.0514,-1.415;-1.1025,2.5719,-1.2437;-1.7207,4.1092,-.6312; 0.5833987 0.3537671 0.2461866 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= 749 RedAO= T EigKep= 3.84D-06 NBF= 749 NBsUse= 749 1.00D-06 EigRej= -1.00D+00 NBFU= 749 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= 837 837 837 837 837 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1139.76611903524 -1139.81390424276 -0.047785207512 -1139.81367537579 0.000228866969 -1139.81427002456 -0.000594648776 -1139.81428086442 -0.000010839854 -1139.81428679306 -0.000005928642 -1139.81428771563 -0.000000922574 -1139.81428783491 -0.000000119273 -1139.81428784327 -0.000000008361 -1139.81428784446 -0.000000001190 -1139.81428784448 -0.000000000020 -1139.81428784 11 1.135630812075e+03 -5.098417735858e+03 1.611377479705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323178223 LenY= 11322463353 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. PT5267.300S Mon Mar 6 23:12:22 2023 -101.55167 -14.36430 -14.35366 -14.32005 -14.31942 -14.31873 -14.31825 -10.30601 -10.30089 -10.29705 -10.28609 -10.21870 -10.21688 -10.20275 -10.18850 -10.16275 -9.46676 -7.23052 -7.22233 -7.22126 -1.05246 -0.99249 -0.96413 -0.92062 -0.90661 -0.89045 -0.83970 -0.82168 -0.76768 -0.73070 -0.68649 -0.67923 -0.65790 -0.62589 -0.59398 -0.57672 -0.54415 -0.50415 -0.50064 -0.48933 -0.48031 -0.45641 -0.45059 -0.44309 -0.43247 -0.42464 -0.42074 -0.41920 -0.39937 -0.38998 -0.38666 -0.38211 -0.37164 -0.37086 -0.36003 -0.34911 -0.34025 -0.32204 -0.30373 -0.28651 -0.28383 -0.27489 -0.25599 -0.03848 -0.02658 -0.01278 -0.00288 0.00663 0.00849 0.01214 0.01585 0.02174 0.02245 0.02837 0.02971 0.04212 0.04316 0.04620 0.05648 0.05821 0.05989 0.06830 0.07454 0.07645 0.07724 0.08251 0.09013 0.09640 0.09911 0.10195 0.10662 0.11172 0.11214 0.11912 0.12114 0.12740 0.13250 0.13509 0.14153 0.14220 0.14726 0.15368 0.15737 0.16166 0.16464 0.16715 0.17119 0.17446 0.17865 0.18164 0.18430 0.18675 0.19209 0.19732 0.19922 0.20365 0.20858 0.21089 0.21667 0.21929 0.21960 0.22505 0.22603 0.23221 0.23419 0.23821 0.24554 0.25207 0.25238 0.25693 0.25871 0.26072 0.26732 0.26797 0.27051 0.27805 0.27885 0.28651 0.28880 0.29489 0.29718 0.30307 0.30415 0.30764 0.31591 0.31961 0.32431 0.32588 0.33284 0.33856 0.34089 0.34332 0.34553 0.35178 0.35787 0.35943 0.36535 0.37076 0.37364 0.37853 0.38079 0.38319 0.39197 0.39932 0.40009 0.40842 0.41502 0.41824 0.42397 0.43272 0.43951 0.44641 0.45449 0.46100 0.47133 0.47585 0.48055 0.48387 0.49032 0.50249 0.50578 0.51294 0.51319 0.52636 0.53274 0.53689 0.54307 0.55170 0.55421 0.56225 0.56734 0.57365 0.58398 0.58598 0.58899 0.59915 0.60524 0.60824 0.61275 0.61419 0.62078 0.62096 0.62731 0.63590 0.63840 0.64528 0.65197 0.65381 0.66345 0.66544 0.66706 0.67318 0.67904 0.68302 0.68973 0.69411 0.69549 0.70211 0.70393 0.70686 0.71569 0.71975 0.72599 0.73403 0.73568 0.73954 0.74990 0.75498 0.75798 0.76140 0.76543 0.77060 0.77688 0.78661 0.79194 0.79677 0.80099 0.81173 0.81833 0.82743 0.83332 0.83719 0.84325 0.85178 0.85814 0.87334 0.87682 0.88731 0.89515 0.90081 0.90768 0.91391 0.92030 0.92582 0.93225 0.93730 0.94310 0.95666 0.96036 0.97199 0.97597 0.98746 0.99583 0.99780 1.00251 1.01302 1.02122 1.03294 1.03788 1.03984 1.05085 1.06304 1.07612 1.08653 1.08795 1.09958 1.10308 1.10842 1.11504 1.12532 1.13429 1.13835 1.14178 1.14923 1.15215 1.15466 1.15856 1.16313 1.17200 1.17731 1.18284 1.19125 1.19401 1.20125 1.20533 1.21070 1.21828 1.22121 1.22993 1.23255 1.24947 1.25531 1.26558 1.27146 1.27610 1.28766 1.30293 1.31165 1.31319 1.31827 1.32200 1.32958 1.33853 1.34840 1.35849 1.36709 1.37076 1.37778 1.39003 1.39235 1.40097 1.40937 1.42110 1.43250 1.44097 1.44626 1.44722 1.45515 1.46137 1.47069 1.47726 1.47954 1.49121 1.49417 1.50333 1.51044 1.51217 1.51524 1.52170 1.54029 1.55378 1.56319 1.57469 1.59304 1.59745 1.60893 1.62534 1.64388 1.66355 1.66736 1.68777 1.70045 1.71383 1.72069 1.72775 1.73637 1.74833 1.75861 1.77081 1.78213 1.79062 1.80193 1.81252 1.81683 1.83024 1.83796 1.85345 1.86443 1.87464 1.89183 1.89980 1.92091 1.92612 1.93071 1.93528 1.94761 1.96500 1.96998 1.98096 1.99991 2.00584 2.01585 2.03270 2.04208 2.05131 2.06516 2.07624 2.08230 2.08854 2.09862 2.12048 2.13990 2.15325 2.15395 2.16181 2.16571 2.18892 2.19763 2.20471 2.21165 2.21498 2.24230 2.25790 2.26787 2.27984 2.29534 2.30463 2.33259 2.33846 2.35029 2.37290 2.38535 2.39459 2.43306 2.44070 2.44702 2.45241 2.47523 2.48860 2.51166 2.51476 2.53289 2.54152 2.55446 2.58975 2.59238 2.62241 2.62850 2.65346 2.66897 2.68371 2.69773 2.71056 2.71793 2.72453 2.74030 2.74860 2.77511 2.78040 2.78363 2.79840 2.80625 2.81784 2.83416 2.84757 2.86033 2.86384 2.88258 2.88671 2.89221 2.89746 2.91687 2.91901 2.93765 2.94779 2.95747 2.96219 2.97076 2.97506 2.98444 2.99074 3.01702 3.02550 3.05275 3.05555 3.05876 3.06576 3.09069 3.10035 3.12034 3.13561 3.14055 3.15482 3.16437 3.17669 3.18368 3.19446 3.20326 3.22084 3.22292 3.23499 3.24329 3.25099 3.25823 3.26110 3.27159 3.27763 3.28906 3.29576 3.30853 3.31157 3.32507 3.33170 3.34083 3.35562 3.37057 3.37780 3.38167 3.41000 3.43702 3.44528 3.45688 3.47272 3.48154 3.48930 3.51580 3.53047 3.53411 3.56948 3.57384 3.58542 3.60367 3.61729 3.63650 3.64803 3.66870 3.67085 3.68978 3.69322 3.70330 3.71145 3.73528 3.75666 3.76603 3.79348 3.79791 3.81938 3.83949 3.84127 3.87593 3.89942 3.90750 3.92319 3.93157 3.96464 3.96934 3.99792 4.02610 4.02832 4.04493 4.04821 4.06090 4.07374 4.08861 4.10627 4.13061 4.14265 4.15733 4.15895 4.16699 4.20032 4.20812 4.21459 4.22895 4.23143 4.25149 4.25707 4.27343 4.28149 4.28640 4.29346 4.29856 4.30886 4.31478 4.32370 4.32673 4.33361 4.33757 4.34250 4.36290 4.36978 4.39276 4.40108 4.40877 4.42371 4.42466 4.43989 4.45846 4.47116 4.48903 4.50159 4.52817 4.53249 4.53898 4.54110 4.55557 4.56375 4.57025 4.57933 4.58440 4.59275 4.60432 4.61970 4.62664 4.63002 4.65919 4.67960 4.69135 4.70316 4.71346 4.73149 4.74624 4.76730 4.77748 4.80584 4.83755 4.85578 4.88577 4.92675 4.95357 4.96849 4.97230 4.99722 5.06061 5.14130 5.15390 5.16679 5.19316 5.21070 5.23129 5.25674 5.26621 5.27414 5.28094 5.33050 5.36305 5.38727 5.45643 5.49519 5.50407 5.52367 5.55948 5.70231 5.74869 5.75175 5.76750 5.78618 5.79718 5.80509 5.80929 5.83194 5.84003 5.86787 5.94718 6.02818 6.04059 6.15421 6.18013 6.25634 6.30030 6.32254 6.56035 6.58272 7.09589 7.13042 7.14290 7.16932 7.21147 7.22255 7.22907 7.23831 7.26275 7.28310 7.31434 7.32855 7.34833 7.37013 7.37665 7.40148 7.41219 7.43020 7.45983 7.50895 7.56262 7.59711 7.62486 7.63648 7.68431 7.69281 7.76207 7.86605 7.88784 7.88998 7.93075 7.94550 7.94761 8.05556 8.08462 8.18007 8.22172 8.24388 8.26184 8.27025 8.28129 8.31369 8.39404 8.53565 8.68448 8.75374 10.06122 10.22998 10.26163 10.35786 10.37093 10.38351 10.41760 10.47489 10.49580 10.55771 10.58605 10.59516 10.60498 10.71390 10.71811 10.76568 10.82226 10.84093 10.87979 10.90807 10.91674 11.05957 11.12317 11.18939 11.21275 11.29852 11.35024 11.38867 11.49120 11.55001 11.78583 24.29516 24.30684 24.37680 24.47528 24.57172 25.02183 25.19561 25.25409 25.26377 25.96824 26.78718 28.18554 36.14561 36.16220 36.29970 36.31252 36.44555 37.02316 216.09250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl N N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.558783 -0.765685 -0.817884 -0.875489 -0.810468 -0.894516 -1.146082 0.015746 -0.340566 -0.262124 1.422817 0.933236 1.488511 0.036941 -0.423379 0.691756 0.243308 0.188510 0.165466 0.147605 0.172047 0.166741 0.177046 0.166352 0.132466 0.235276 0.142015 0.226688 0.142450 -0.00000 -3.0605 0.0703 2.7930 4.1440 -108.9787 -88.2685 -106.7461 14.5054 -7.9267 3.3815 -7.6476 13.0626 -5.4150 14.5054 -7.9267 3.3815 -17.3121 26.6557 13.1720 -6.4397 -21.5588 27.2245 17.8398 -6.8762 5.8399 -7.1578 -3409.0184 -1966.0574 -481.3142 67.4684 -93.8540 86.6452 32.9754 -44.2941 10.9871 -871.8468 -687.2242 -434.2472 26.3873 -1.6667 14.0802 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON DAVIDVAR 2023-03-06T00:00:00.000 0 Single Point Cyanazine/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1139.8142878 RMSD=7.396e-09 Dipole=1.206006,0.1540045,1.086248 Quadrupole=-7.3210164,10.9963105,-3.6752941,9.7860715,5.3756192,-3.1789508 PG=C01 [X(C9H13Cl1N6)] 0 -3.9033507218 1.0990307499 -0.4216810186 0 0.9457177674 1.735885593 -0.0623237737 0 -0.7540137997 -2.5103960282 0.657085316 0 0.1653350504 -0.4140866628 0.3252899538 0 -1.3126599363 1.3829914175 -0.2221044734 0 -2.191538191 -0.7914150458 0.1476298048 0 3.0257252397 -0.4504411904 -1.7385149802 0 2.3704043313 1.4023522505 0.018265422 0 2.7634160572 0.9297610117 1.4330537201 0 3.1595752662 2.6726803774 -0.3572050745 0 -0.091123281 0.8576221946 0.022257491 0 2.7110136708 0.3448637327 -0.9658831036 0 -0.9184826783 -1.2070191166 0.3675104691 0 0.5426470503 -3.1713831826 0.7949426385 0 1.2055699433 -3.4899674316 -0.5464766293 0 -2.2826967103 0.4912249774 -0.1295231796 0 0.6925555585 2.6452242554 -0.4189705942 0 2.198135402 0.0417069833 1.7071409841 0 3.8310096005 0.7028314187 1.4696040688 0 2.543153895 1.7299063273 2.1428143908 0 4.2306182244 2.4739588905 -0.3168648031 0 2.9242176219 3.4661198041 0.3563273881 0 2.9086638885 3.0076444212 -1.3660773142 0 1.1891972829 -2.5246184094 1.3904257573 0 0.3714899794 -4.0835293738 1.3716827008 0 -1.5937674172 -3.0668107318 0.6031794196 0 0.5661924347 -4.1369477841 -1.1533709822 0 1.4107864113 -2.5738294969 -1.1018230245 0 2.1564650174 -4.0047608016 -0.382754309