Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 11-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 50 50 240 (5D, 7F) def2SVP 57 57 C1[X(C9H6BN5)] C1[X(C9H6BN5)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 188.94079999999997 0 1 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:1.6176,-.0007,.9373;2.8268,-.0009,1.611;4.0082,-.0003,.8707;3.937,.0005,-.5195;2.6894,.0007,-1.1264;.6588,-.0011,1.4582;2.8363,-.0016,2.7009;4.9763,-.0005,1.3752;4.8353,.001,-1.1369;2.5605,.0013,-2.2089;-1.7679,-.7599,-.2585;-1.7681,.7601,-.2583;.1344,.0004,-1.1087;1.5616,.0001,-.4038;-.6629,-1.2354,-.6698;-.6629,1.2359,-.6689;-2.8886,1.5586,.1958;-2.8886,-1.5587,.1948;-3.7917,2.1752,.5714;-3.7917,-2.1756,.57;.2988,.0009,-2.3179; /usr/local/CompChem/Gaussian/g16/g16 Output=2_H_2.log chk=2_H_2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 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 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 2 6 14 3 7 4 8 5 9 10 14 12 15 18 16 17 14 15 16 21 19 20 1.3842 1.0911 1.3422 1.3942 1.09 1.392 1.0917 1.3874 1.09 1.0901 1.3394 1.52 1.2714 1.449 1.2714 1.449 1.5918 1.5348 1.5348 1.2203 1.1562 1.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 122.359 121.5126 116.1284 118.8024 119.6269 121.5707 119.1402 120.4007 120.459 118.8743 121.5687 119.557 122.7318 121.4071 115.8611 111.9707 123.4485 124.5593 111.9699 123.4481 124.5589 109.8143 109.8144 108.5474 107.2369 110.7115 110.7105 120.2633 118.6737 121.063 104.0575 104.0565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 12 11 12 11 17 18 17 18 19 20 19 20 20 19 20 19 -1 -1 -2 -2 178.7886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7878 179.537 180.4685 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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 16 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 12 179.9997 -0.0003 0.0001 -179.9999 0.0 -179.9984 -179.9996 0.0019 0.0 -179.9999 179.9999 0.0 0.0 -179.9999 179.9998 -0.0001 -180.0 0.0001 -0.0001 180.0 -0.0001 179.9983 180.0 -0.0016 -0.0302 -178.3551 178.3518 0.0269 -5.1432 176.4962 5.1855 -176.5116 -58.8281 121.1734 58.857 -121.1414 -179.9862 0.0154 127.3585 8.0813 -112.7937 -127.3762 -8.099 112.7767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 255 A 240 A 417 255 816.8653680957 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00230 0.00772 0.01238 0.01500 0.01567 0.02047 0.02179 0.02204 0.02224 0.02236 0.02300 0.02358 0.02376 0.02451 0.04916 0.04916 0.04916 0.04916 0.06585 0.07464 0.09171 0.16000 0.16000 0.16000 0.16000 0.16000 0.17406 0.21417 0.22000 0.22000 0.23242 0.23509 0.24380 0.24945 0.24988 0.24992 0.25000 0.27948 0.28749 0.29953 0.34615 0.34683 0.34798 0.34811 0.34816 0.38383 0.38383 0.43404 0.44005 0.47081 0.48088 0.54559 0.56344 0.70321 0.74292 1.30282 1.30282 Linear search 1 2 0.00025321 0.00000016 0.00000017 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61582 2.06192 2.53646 2.63472 2.05975 2.63049 2.06304 2.62182 2.05983 2.06004 2.53111 2.87232 2.40254 2.73812 2.40254 2.73812 3.00810 2.90034 2.90033 2.30599 2.18499 2.18499 2.13557 2.12080 2.02682 2.07349 2.08788 2.12181 2.07939 2.10139 2.10241 2.07475 2.12177 2.08666 2.14207 2.11895 2.02216 1.95426 2.15458 2.17397 1.95424 2.15458 2.17396 1.91662 1.91662 1.89451 1.87164 1.93228 1.93226 2.09899 2.07125 2.11295 1.81615 1.81613 3.12045 3.12044 3.13351 3.14977 3.14159 -0.00000 0.00000 -3.14159 0.00000 -3.14157 -3.14159 0.00003 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 -0.00000 3.14156 3.14159 -0.00003 -0.00053 -3.11288 3.11283 0.00047 -0.08977 3.08044 0.09050 -3.08071 -1.02674 2.11488 1.02725 -2.11432 -3.14135 0.00027 2.22283 0.14104 -1.96862 -2.22313 -0.14135 1.96832 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00004 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00015 -0.00003 -0.00001 -0.00016 -0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00005 0.00004 -0.00005 0.00003 -0.00003 -0.00004 0.00001 -0.00006 0.00005 -0.00002 0.00003 0.00014 0.00017 -0.00033 0.00006 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00186 0.00019 0.00001 -0.00166 -0.00119 0.00068 -0.00141 0.00028 0.00001 0.00003 0.00010 0.00012 0.00005 0.00008 0.00047 0.00038 0.00042 0.00062 0.00072 0.00067 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00015 -0.00003 -0.00001 -0.00016 -0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00005 0.00004 -0.00005 0.00003 -0.00003 -0.00004 0.00001 -0.00006 0.00005 -0.00002 0.00003 0.00014 0.00017 -0.00033 0.00006 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00186 0.00019 0.00001 -0.00166 -0.00119 0.00068 -0.00141 0.00028 0.00001 0.00003 0.00010 0.00012 0.00005 0.00008 0.00047 0.00038 0.00042 0.00062 0.00072 0.00067 2.61585 2.06191 2.53645 2.63470 2.05975 2.63050 2.06305 2.62181 2.05983 2.06004 2.53110 2.87233 2.40257 2.73811 2.40258 2.73811 3.00826 2.90031 2.90032 2.30584 2.18499 2.18499 2.13554 2.12078 2.02687 2.07349 2.08788 2.12181 2.07940 2.10140 2.10239 2.07473 2.12176 2.08669 2.14208 2.11897 2.02214 1.95423 2.15459 2.17394 1.95427 2.15461 2.17395 1.91667 1.91667 1.89446 1.87167 1.93225 1.93223 2.09900 2.07119 2.11300 1.81612 1.81616 3.12059 3.12061 3.13318 3.14983 3.14158 -0.00001 0.00000 -3.14159 -0.00001 -3.14155 -3.14159 0.00006 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00000 3.14159 0.00001 3.14155 -3.14159 -0.00005 0.00133 -3.11269 3.11284 -0.00119 -0.09096 3.08112 0.08909 -3.08043 -1.02674 2.11491 1.02735 -2.11420 -3.14130 0.00034 2.22330 0.14142 -1.96820 -2.22252 -0.14064 1.96900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.001316 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.012771e-07 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 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 2 6 14 3 7 4 8 5 9 10 14 12 15 18 16 17 14 15 16 21 19 20 1.3842 1.0911 1.3422 1.3942 1.09 1.392 1.0917 1.3874 1.09 1.0901 1.3394 1.52 1.2714 1.449 1.2714 1.449 1.5918 1.5348 1.5348 1.2203 1.1562 1.1562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 122.359 121.5126 116.1284 118.8024 119.6269 121.5707 119.1402 120.4007 120.459 118.8743 121.5687 119.557 122.7318 121.4071 115.8611 111.9707 123.4485 124.5593 111.9699 123.4481 124.5589 109.8143 109.8144 108.5474 107.2369 110.7115 110.7105 120.2633 118.6737 121.063 104.0575 104.0565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 12 11 12 17 18 17 19 20 19 20 19 20 -1 -1 -2 178.7886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7878 179.537 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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 179.9997 -0.0003 0.0001 -179.9999 0.0 -179.9984 -179.9996 0.0019 0.0 -179.9999 -180.0001 0.0 0.0 180.0001 179.9998 -0.0001 180.0 0.0001 -0.0001 180.0 -0.0001 179.9983 -180.0 -0.0016 -0.0302 -178.3551 178.3518 0.0269 -5.1432 176.4962 5.1855 -176.5116 -58.8281 121.1734 58.857 -121.1414 -179.9862 0.0154 127.3585 8.0813 -112.7937 -127.3762 -8.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0126629278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:1.6176,-.0007,.9373;2.8268,-.0009,1.611;4.0082,-.0003,.8707;3.937,.0005,-.5195;2.6894,.0007,-1.1264;.6588,-.0011,1.4582;2.8363,-.0016,2.7009;4.9763,-.0005,1.3752;4.8353,.001,-1.1369;2.5605,.0013,-2.2089;-1.7679,-.7599,-.2585;-1.7681,.7601,-.2583;.1344,.0004,-1.1087;1.5616,.0001,-.4038;-.6629,-1.2354,-.6698;-.6629,1.2359,-.6689;-2.8886,1.5586,.1958;-2.8886,-1.5587,.1948;-3.7917,2.1752,.5714;-3.7917,-2.1756,.57;.2987,.0009,-2.3179; 0.000000 1.384230 0.000000 2.391576 1.394233 0.000000 2.738973 2.402423 1.391993 0.000000 2.325447 2.740881 2.393267 1.387410 0.000000 1.091121 2.173338 3.400534 3.828540 3.286863 0.000000 2.143794 1.089971 2.173287 3.403330 3.830184 2.507181 0.000000 3.387209 2.162461 1.091716 2.161061 3.389458 4.318324 2.517379 0.000000 3.828320 3.403699 2.171276 1.090013 2.145934 4.917061 4.327227 2.516083 0.000000 3.284452 3.829182 3.402895 2.179188 1.090124 4.130860 4.917584 4.322299 2.514732 0.000000 3.669863 5.018209 5.934294 5.761299 4.604291 3.067876 5.525621 6.980758 6.704711 4.808210 0.000000 3.670230 5.018554 5.934482 5.761325 4.604251 3.068461 5.526073 6.980959 6.704658 4.808016 1.519967 0.000000 2.527026 3.826971 4.350203 3.847955 2.555021 2.619936 4.670525 5.441890 4.700952 2.663874 2.218082 2.218066 0.000000 1.342237 2.379067 2.758615 2.378171 1.339406 2.069317 3.356208 3.850331 3.354734 2.063046 3.418305 3.418425 1.591820 0.000000 3.050831 4.347821 5.071242 4.765391 3.601972 2.792582 5.012820 6.124362 5.654807 3.780037 1.271372 2.317902 1.534791 2.558471 0.000000 3.051072 4.347981 5.071217 4.765205 3.601752 2.793072 5.013082 6.124334 5.654535 3.779678 2.317890 1.271371 1.534791 2.558471 2.471274 0.000000 4.825639 6.091027 7.102956 7.037642 5.940496 4.075608 6.440868 8.104287 7.991317 6.156348 2.614872 1.448950 3.642605 4.753229 3.675511 2.409518 0.000000 4.825344 6.090764 7.102887 7.037748 5.940639 4.075053 6.440465 8.104212 7.991522 6.156639 1.448951 2.614877 3.642613 4.753184 2.409523 3.675505 3.117246 0.000000 5.841966 7.044187 8.103164 8.102618 7.043852 5.032883 7.294106 9.069648 9.059297 7.266817 3.660498 2.605034 4.792424 5.860075 4.791909 3.494327 1.156247 3.859975 0.000000 5.841675 7.043929 8.103127 8.102778 7.044037 5.032314 7.293681 9.069609 9.059574 7.267160 2.605033 3.660499 4.792432 5.860047 3.494337 4.791899 3.859967 1.156246 4.350785 0.000000 3.512189 4.671962 4.891540 4.058469 2.671101 3.793215 5.623877 5.959789 4.687757 2.264385 3.015125 3.014970 1.220279 2.293191 2.273631 2.273616 4.347927 4.347998 5.459656 5.459711 0.000000 C9H6BN5 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 0 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:-1.6176,.0007,.9373;-2.8268,.0009,1.611;-4.0082,.0003,.8707;-3.937,-.0005,-.5195;-2.6894,-.0007,-1.1264;-.6588,.0011,1.4582;-2.8363,.0016,2.7009;-4.9763,.0005,1.3752;-4.8353,-.001,-1.1369;-2.5605,-.0013,-2.2089;1.7679,.7599,-.2585;1.7681,-.7601,-.2583;-.1344,-.0004,-1.1087;-1.5616,-.0001,-.4038;.6629,1.2354,-.6698;.6629,-1.2359,-.6689;2.8886,-1.5586,.1958;2.8886,1.5587,.1948;3.7917,-2.1752,.5714;3.7917,2.1756,.57;-.2987,-.0009,-2.3179; 1.3308948 0.3342038 0.3105480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:1.6176,-.0007,.9373;2.8268,-.0009,1.611;4.0082,-.0003,.8707;3.937,.0005,-.5195;2.6894,.0007,-1.1264;.6588,-.0011,1.4582;2.8363,-.0016,2.7009;4.9763,-.0005,1.3752;4.8353,.001,-1.1369;2.5605,.0013,-2.2089;-1.7679,-.7599,-.2585;-1.7681,.7601,-.2583;.1344,.0004,-1.1087;1.5616,.0001,-.4038;-.6629,-1.2354,-.6698;-.6629,1.2359,-.6689;-2.8886,1.5586,.1958;-2.8886,-1.5587,.1948;-3.7917,2.1752,.5714;-3.7917,-2.1756,.57;.2987,.0009,-2.3179; 0.000000 1.384230 0.000000 2.391576 1.394233 0.000000 2.738973 2.402423 1.391993 0.000000 2.325447 2.740881 2.393267 1.387410 0.000000 1.091121 2.173338 3.400534 3.828540 3.286863 0.000000 2.143794 1.089971 2.173287 3.403330 3.830184 2.507181 0.000000 3.387209 2.162461 1.091716 2.161061 3.389458 4.318324 2.517379 0.000000 3.828320 3.403699 2.171276 1.090013 2.145934 4.917061 4.327227 2.516083 0.000000 3.284452 3.829182 3.402895 2.179188 1.090124 4.130860 4.917584 4.322299 2.514732 0.000000 3.669863 5.018209 5.934294 5.761299 4.604291 3.067876 5.525621 6.980758 6.704711 4.808210 0.000000 3.670230 5.018554 5.934482 5.761325 4.604251 3.068461 5.526073 6.980959 6.704658 4.808016 1.519967 0.000000 2.527026 3.826971 4.350203 3.847955 2.555021 2.619936 4.670525 5.441890 4.700952 2.663874 2.218082 2.218066 0.000000 1.342237 2.379067 2.758615 2.378171 1.339406 2.069317 3.356208 3.850331 3.354734 2.063046 3.418305 3.418425 1.591820 0.000000 3.050831 4.347821 5.071242 4.765391 3.601972 2.792582 5.012820 6.124362 5.654807 3.780037 1.271372 2.317902 1.534791 2.558471 0.000000 3.051072 4.347981 5.071217 4.765205 3.601752 2.793072 5.013082 6.124334 5.654535 3.779678 2.317890 1.271371 1.534791 2.558471 2.471274 0.000000 4.825639 6.091027 7.102956 7.037642 5.940496 4.075608 6.440868 8.104287 7.991317 6.156348 2.614872 1.448950 3.642605 4.753229 3.675511 2.409518 0.000000 4.825344 6.090764 7.102887 7.037748 5.940639 4.075053 6.440465 8.104212 7.991522 6.156639 1.448951 2.614877 3.642613 4.753184 2.409523 3.675505 3.117246 0.000000 5.841966 7.044187 8.103164 8.102618 7.043852 5.032883 7.294106 9.069648 9.059297 7.266817 3.660498 2.605034 4.792424 5.860075 4.791909 3.494327 1.156247 3.859975 0.000000 5.841675 7.043929 8.103127 8.102778 7.044037 5.032314 7.293681 9.069609 9.059574 7.267160 2.605033 3.660499 4.792432 5.860047 3.494337 4.791899 3.859967 1.156246 4.350785 0.000000 3.512189 4.671962 4.891540 4.058469 2.671101 3.793215 5.623877 5.959789 4.687757 2.264385 3.015125 3.014970 1.220279 2.293191 2.273631 2.273616 4.347927 4.347998 5.459656 5.459711 0.000000 C9H6BN5 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 0 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:-1.6176,.0007,.9373;-2.8268,.0009,1.611;-4.0082,.0003,.8707;-3.937,-.0005,-.5195;-2.6894,-.0007,-1.1264;-.6588,.0011,1.4582;-2.8363,.0016,2.7009;-4.9763,.0005,1.3752;-4.8353,-.001,-1.1369;-2.5605,-.0013,-2.2089;1.7679,.7599,-.2585;1.7681,-.7601,-.2583;-.1344,-.0004,-1.1087;-1.5616,-.0001,-.4038;.6629,1.2354,-.6698;.6629,-1.2359,-.6689;2.8886,-1.5586,.1958;2.8886,1.5587,.1948;3.7917,-2.1752,.5714;3.7917,2.1756,.57;-.2987,-.0009,-2.3179; 1.3308948 0.3342038 0.3105480 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= 254 254 254 254 254 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -644.307539031774 -644.375898998899 -0.068359967124 -644.428608076264 -0.052709077366 -644.451307388961 -0.022699312697 -644.454471298692 -0.003163909730 -644.454697988912 -0.000226690220 -644.454708417136 -0.000010428224 -644.454766690580 -0.000058273445 -644.454767262223 -0.000000571643 -644.454767659628 -0.000000397405 -644.454767782915 -0.000000123287 -644.454767785488 -0.000000002573 -644.454767786702 -0.000000001213 -644.454767786940 -0.000000000238 -644.454767786969 -0.000000000030 -644.454767786977 -0.000000000007 -644.454767787 16 6.381445702368e+02 -3.128711074119e+03 1.029259030928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727712 LenY= 1572662246 Requested convergence on RMS density matrix=1.00D-08 within 32 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT236.300S 2024-09-11T21:54:50.000 -14.56335 -14.45393 -14.45387 -14.44149 -14.44148 -10.41482 -10.41439 -10.39108 -10.38476 -10.38468 -10.37820 -10.37810 -10.34217 -10.34210 -6.86946 -1.14175 -1.06946 -1.00404 -0.99949 -0.97599 -0.96668 -0.93518 -0.82134 -0.80380 -0.79397 -0.73353 -0.71643 -0.65313 -0.64933 -0.63554 -0.61835 -0.59103 -0.58943 -0.56211 -0.52931 -0.52646 -0.51882 -0.48909 -0.46151 -0.45780 -0.45453 -0.44919 -0.44493 -0.43167 -0.42941 -0.41482 -0.39062 -0.37661 -0.37202 -0.35140 -0.04255 -0.02322 -0.01351 0.04412 0.09600 0.09997 0.10752 0.13269 0.14720 0.15022 0.16685 0.16943 0.18346 0.21061 0.21578 0.23071 0.23879 0.25397 0.27625 0.28052 0.29519 0.30665 0.31366 0.34545 0.34786 0.36246 0.37716 0.39322 0.42569 0.43212 0.43485 0.44505 0.47287 0.48671 0.49537 0.50271 0.51554 0.53219 0.53353 0.55496 0.56539 0.57069 0.58017 0.59055 0.60117 0.60127 0.61638 0.63483 0.66112 0.66838 0.66987 0.67426 0.68575 0.69749 0.72174 0.72964 0.73454 0.74947 0.75690 0.76136 0.76173 0.76568 0.77869 0.79564 0.80339 0.81233 0.82173 0.86311 0.86863 0.89155 0.89983 0.93287 0.95459 0.97184 0.98633 0.99831 1.00675 1.01783 1.03831 1.04936 1.05715 1.06904 1.09545 1.10292 1.13528 1.15873 1.16410 1.16721 1.20688 1.21123 1.22810 1.25757 1.26102 1.28220 1.29861 1.30327 1.32811 1.33604 1.36089 1.37997 1.38146 1.41884 1.44470 1.48357 1.48445 1.51104 1.52663 1.61126 1.63149 1.66763 1.67355 1.68008 1.68318 1.69760 1.71227 1.71920 1.72602 1.75018 1.77139 1.77332 1.78111 1.79195 1.80707 1.84926 1.85600 1.87919 1.88727 1.93846 1.95164 1.97500 1.98856 1.99625 1.99792 2.01242 2.01895 2.03091 2.06161 2.09838 2.11464 2.15060 2.16581 2.19335 2.22149 2.24393 2.26093 2.31979 2.32132 2.34435 2.34727 2.35212 2.36381 2.36424 2.40711 2.42663 2.44146 2.45980 2.52630 2.55666 2.58522 2.59207 2.62146 2.64470 2.68941 2.73305 2.74010 2.74357 2.75971 2.78047 2.81568 2.82498 2.87067 2.87144 2.93165 2.95457 2.97697 2.99868 3.04641 3.06947 3.11909 3.13627 3.13776 3.15082 3.16832 3.27588 3.33317 3.35159 3.49939 3.54620 3.68097 3.69990 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 C C C C C H H H H H C C B N N N C C N N H 0.150301 -0.039193 0.066234 -0.058626 0.128586 0.100985 0.069153 0.069680 0.068671 0.088339 -0.140208 -0.139959 -0.061093 -0.114409 -0.064770 -0.064771 -0.128974 -0.128899 0.137826 0.137841 -0.076714 -0.00000 -5.03693153e+00 1.95913489e-04 3.91830701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.8026 0.0005 0.9959 12.8413 -82.9247 -103.4848 -77.4588 -0.0012 -6.9633 0.0124 5.0314 -15.5287 10.4973 -0.0012 -6.9633 0.0124 -250.8660 -0.0016 12.8019 -44.8287 -0.0147 -22.7248 -30.7554 0.0079 -2.7833 -0.0021 -3645.1111 -792.6849 -420.3582 -0.0087 -136.6783 -0.0290 0.0191 -15.5211 0.0480 -946.1798 -614.2424 -207.7319 0.1300 -31.8799 0.0157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -644.4547678 5.889E-9 2.041E-5 3.7406975,-11.5451899,7.8044925,-0.0008607,5.1770418,-0.0092541 C01 [X(C9H6B1N5)] 5.0369315 -0.0001959 0.3918307 -0.000033130 0.000000445 -0.000016810 0.000021513 0.000000309 0.000004370 -0.000012956 -0.000000304 0.000015216 -0.000003967 0.000000351 -0.000015280 0.000005864 0.000000586 0.000020087 0.000005535 -0.000000355 0.000003619 -0.000001201 0.000000016 0.000000832 0.000000399 -0.000000017 0.000000970 0.000002442 -0.000000049 0.000005169 -0.000001362 -0.000000095 -0.000001197 -0.000050378 0.000004504 -0.000062321 0.000003014 -0.000006524 0.000079002 -0.000035934 -0.000003224 -0.000017818 0.000055446 -0.000002298 -0.000000697 0.000032920 -0.000004605 0.000010670 0.000008558 0.000008786 -0.000048939 -0.000007892 -0.000002069 -0.000021940 0.000005697 0.000005417 0.000007778 0.000005781 0.000001497 0.000003484 0.000001899 -0.000003474 -0.000001871 -0.000002250 0.000001103 0.000035675 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:1.6176,-.0007,.9373;2.8268,-.0009,1.611;4.0082,-.0003,.8707;3.937,.0005,-.5195;2.6894,.0007,-1.1264;.6588,-.0011,1.4582;2.8363,-.0016,2.7009;4.9763,-.0005,1.3752;4.8353,.001,-1.1369;2.5605,.0013,-2.2089;-1.7679,-.7599,-.2585;-1.7681,.7601,-.2583;.1344,.0004,-1.1087;1.5616,.0001,-.4038;-.6629,-1.2354,-.6698;-.6629,1.2359,-.6689;-2.8886,1.5586,.1958;-2.8886,-1.5587,.1948;-3.7917,2.1752,.5714;-3.7917,-2.1756,.57;.2987,.0009,-2.3179; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 57 C1[X(C9H6BN5)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:1.6176,-.0007,.9373;2.8268,-.0009,1.611;4.0082,-.0003,.8707;3.937,.0005,-.5195;2.6894,.0007,-1.1264;.6588,-.0011,1.4582;2.8363,-.0016,2.7009;4.9763,-.0005,1.3752;4.8353,.001,-1.1369;2.5605,.0013,-2.2089;-1.7679,-.7599,-.2585;-1.7681,.7601,-.2583;.1344,.0004,-1.1087;1.5616,.0001,-.4038;-.6629,-1.2354,-.6698;-.6629,1.2359,-.6689;-2.8886,1.5586,.1958;-2.8886,-1.5587,.1948;-3.7917,2.1752,.5714;-3.7917,-2.1756,.57;.2987,.0009,-2.3179; coments 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 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_H_2.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 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 2 6 14 3 7 4 8 5 9 10 14 12 15 18 16 17 14 15 16 21 19 20 1.3842 1.0911 1.3422 1.3942 1.09 1.392 1.0917 1.3874 1.09 1.0901 1.3394 1.52 1.2714 1.449 1.2714 1.449 1.5918 1.5348 1.5348 1.2203 1.1562 1.1562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 122.359 121.5126 116.1284 118.8024 119.6269 121.5707 119.1402 120.4007 120.459 118.8743 121.5687 119.557 122.7318 121.4071 115.8611 111.9707 123.4485 124.5593 111.9699 123.4481 124.5589 109.8143 109.8144 108.5474 107.2369 110.7115 110.7105 120.2633 118.6737 121.063 104.0575 104.0565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 12 11 12 11 17 18 17 18 19 20 19 20 20 19 20 19 -1 -1 -2 -2 178.7886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7878 179.537 180.4685 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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 16 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 12 179.9997 -0.0003 0.0001 -179.9999 0.0 -179.9984 -179.9996 0.0019 0.0 -179.9999 179.9999 0.0 0.0 -179.9999 179.9998 -0.0001 -180.0 0.0001 -0.0001 180.0 -0.0001 179.9983 180.0 -0.0016 -0.0302 -178.3551 178.3518 0.0269 -5.1432 176.4962 5.1855 -176.5116 -58.8281 121.1734 58.857 -121.1414 -179.9862 0.0154 127.3585 8.0813 -112.7937 -127.3762 -8.099 112.7767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00096 0.01163 0.01221 0.01683 0.01690 0.01777 0.02202 0.02466 0.02605 0.02809 0.03112 0.03155 0.03723 0.04404 0.05071 0.06388 0.06902 0.07322 0.07754 0.07919 0.08333 0.10893 0.11494 0.12045 0.12078 0.12697 0.13275 0.15522 0.15619 0.17087 0.17621 0.17729 0.18551 0.19509 0.21021 0.21366 0.22614 0.24991 0.26748 0.28441 0.30018 0.34892 0.36757 0.36983 0.37040 0.37139 0.37188 0.37376 0.44738 0.45639 0.51289 0.53450 0.57279 0.66144 0.73899 1.30809 1.30886 Angle between quadratic step and forces= 48.63 degrees. 1 2 0.00024684 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.61582 2.06192 2.53646 2.63472 2.05975 2.63049 2.06304 2.62182 2.05983 2.06004 2.53111 2.87232 2.40254 2.73812 2.40254 2.73812 3.00810 2.90034 2.90033 2.30599 2.18499 2.18499 2.13557 2.12080 2.02682 2.07349 2.08788 2.12181 2.07939 2.10139 2.10241 2.07475 2.12177 2.08666 2.14207 2.11895 2.02216 1.95426 2.15458 2.17397 1.95424 2.15458 2.17396 1.91662 1.91662 1.89451 1.87164 1.93228 1.93226 2.09899 2.07125 2.11295 1.81615 1.81613 3.12045 3.12044 3.13351 3.14977 3.14159 -0.00000 0.00000 -3.14159 0.00000 -3.14157 -3.14159 0.00003 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -3.14159 0.00000 -0.00000 3.14159 -0.00000 3.14156 3.14159 -0.00003 -0.00053 -3.11288 3.11283 0.00047 -0.08977 3.08044 0.09050 -3.08071 -1.02674 2.11488 1.02725 -2.11432 -3.14135 0.00027 2.22283 0.14104 -1.96862 -2.22313 -0.14135 1.96832 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00004 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00003 -0.00003 -0.00000 0.00003 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00021 -0.00005 -0.00004 -0.00015 -0.00000 0.00000 -0.00005 -0.00002 0.00007 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00005 -0.00000 0.00006 -0.00004 0.00003 -0.00000 -0.00008 0.00004 0.00000 0.00001 0.00002 -0.00009 0.00006 -0.00001 0.00000 0.00011 0.00012 -0.00019 0.00010 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00007 0.00001 0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00000 -0.00007 0.00053 0.00011 -0.00005 -0.00047 -0.00032 0.00026 -0.00043 0.00000 0.00022 0.00029 0.00029 0.00036 0.00025 0.00032 0.00012 0.00008 0.00004 0.00017 0.00023 0.00026 0.00005 -0.00001 -0.00003 -0.00003 -0.00000 0.00003 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00021 -0.00005 -0.00004 -0.00015 -0.00000 0.00000 -0.00005 -0.00002 0.00007 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00005 -0.00000 0.00006 -0.00004 0.00003 -0.00000 -0.00008 0.00004 0.00000 0.00001 0.00002 -0.00009 0.00006 -0.00001 0.00000 0.00011 0.00012 -0.00019 0.00010 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00007 0.00001 0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00000 -0.00007 0.00053 0.00011 -0.00005 -0.00047 -0.00032 0.00026 -0.00043 0.00000 0.00022 0.00029 0.00029 0.00036 0.00025 0.00032 0.00012 0.00008 0.00004 0.00017 0.00023 0.00026 2.61586 2.06191 2.53643 2.63468 2.05975 2.63051 2.06305 2.62180 2.05983 2.06005 2.53110 2.87232 2.40258 2.73810 2.40258 2.73810 3.00832 2.90028 2.90029 2.30584 2.18499 2.18499 2.13552 2.12077 2.02689 2.07349 2.08788 2.12181 2.07941 2.10140 2.10238 2.07473 2.12175 2.08671 2.14209 2.11896 2.02213 1.95424 2.15463 2.17392 1.95424 2.15463 2.17392 1.91665 1.91662 1.89443 1.87168 1.93228 1.93227 2.09901 2.07116 2.11301 1.81613 1.81613 3.12055 3.12055 3.13332 3.14987 3.14157 -0.00002 0.00000 -3.14159 -0.00000 -3.14150 -3.14157 0.00011 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 -0.00000 3.14159 -0.00000 3.14149 3.14159 -0.00010 0.00000 -3.11278 3.11278 0.00000 -0.09009 3.08070 0.09008 -3.08070 -1.02653 2.11516 1.02754 -2.11396 -3.14111 0.00058 2.22294 0.14112 -1.96858 -2.22296 -0.14112 1.96859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.000869 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.076601e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 2 6 14 3 7 4 8 5 9 10 14 12 15 18 16 17 14 15 16 21 19 20 1.3842 1.0911 1.3422 1.3942 1.09 1.392 1.0917 1.3874 1.09 1.0901 1.3394 1.52 1.2714 1.449 1.2714 1.449 1.5918 1.5348 1.5348 1.2203 1.1562 1.1562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 122.359 121.5126 116.1284 118.8024 119.6269 121.5707 119.1402 120.4007 120.459 118.8743 121.5687 119.557 122.7318 121.4071 115.8611 111.9707 123.4485 124.5593 111.9699 123.4481 124.5589 109.8143 109.8144 108.5474 107.2369 110.7115 110.7105 120.2633 118.6737 121.063 104.0575 104.0565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 12 11 12 17 18 17 19 20 19 20 19 20 -1 -1 -2 178.7886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7878 179.537 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 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 179.9997 -0.0003 0.0001 -179.9999 0.0 -179.9984 -179.9996 0.0019 0.0 -179.9999 179.9999 0.0 0.0 -179.9999 179.9998 -0.0001 -180.0 0.0001 -0.0001 180.0 -0.0001 179.9983 180.0 -0.0016 -0.0302 -178.3551 178.3518 0.0269 -5.1432 176.4962 5.1855 -176.5116 -58.8281 121.1734 58.857 -121.1414 -179.9862 0.0154 127.3585 8.0813 -112.7937 -127.3762 -8.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 255 A 240 A 240 417 255 50 50 816.8653680957 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0126629278 0.000000 1.384230 0.000000 2.391576 1.394233 0.000000 2.738973 2.402423 1.391993 0.000000 2.325447 2.740881 2.393267 1.387410 0.000000 1.091121 2.173338 3.400534 3.828540 3.286863 0.000000 2.143794 1.089971 2.173287 3.403330 3.830184 2.507181 0.000000 3.387209 2.162461 1.091716 2.161061 3.389458 4.318324 2.517379 0.000000 3.828320 3.403699 2.171276 1.090013 2.145934 4.917061 4.327227 2.516083 0.000000 3.284452 3.829182 3.402895 2.179188 1.090124 4.130860 4.917584 4.322299 2.514732 0.000000 3.669863 5.018209 5.934294 5.761299 4.604291 3.067876 5.525621 6.980758 6.704711 4.808210 0.000000 3.670230 5.018554 5.934482 5.761325 4.604251 3.068461 5.526073 6.980959 6.704658 4.808016 1.519967 0.000000 2.527026 3.826971 4.350203 3.847955 2.555021 2.619936 4.670525 5.441890 4.700952 2.663874 2.218082 2.218066 0.000000 1.342237 2.379067 2.758615 2.378171 1.339406 2.069317 3.356208 3.850331 3.354734 2.063046 3.418305 3.418425 1.591820 0.000000 3.050831 4.347821 5.071242 4.765391 3.601972 2.792582 5.012820 6.124362 5.654807 3.780037 1.271372 2.317902 1.534791 2.558471 0.000000 3.051072 4.347981 5.071217 4.765205 3.601752 2.793072 5.013082 6.124334 5.654535 3.779678 2.317890 1.271371 1.534791 2.558471 2.471274 0.000000 4.825639 6.091027 7.102956 7.037642 5.940496 4.075608 6.440868 8.104287 7.991317 6.156348 2.614872 1.448950 3.642605 4.753229 3.675511 2.409518 0.000000 4.825344 6.090764 7.102887 7.037748 5.940639 4.075053 6.440465 8.104212 7.991522 6.156639 1.448951 2.614877 3.642613 4.753184 2.409523 3.675505 3.117246 0.000000 5.841966 7.044187 8.103164 8.102618 7.043852 5.032883 7.294106 9.069648 9.059297 7.266817 3.660498 2.605034 4.792424 5.860075 4.791909 3.494327 1.156247 3.859975 0.000000 5.841675 7.043929 8.103127 8.102778 7.044037 5.032314 7.293681 9.069609 9.059574 7.267160 2.605033 3.660499 4.792432 5.860047 3.494337 4.791899 3.859967 1.156246 4.350785 0.000000 3.512189 4.671962 4.891540 4.058469 2.671101 3.793215 5.623877 5.959789 4.687757 2.264385 3.015125 3.014970 1.220279 2.293191 2.273631 2.273616 4.347927 4.347998 5.459656 5.459711 0.000000 C9H6BN5 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 0 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:-1.6176,.0007,.9373;-2.8268,.0009,1.611;-4.0082,.0003,.8707;-3.937,-.0005,-.5195;-2.6894,-.0007,-1.1264;-.6588,.0011,1.4582;-2.8363,.0016,2.7009;-4.9763,.0005,1.3752;-4.8353,-.001,-1.1369;-2.5605,-.0013,-2.2089;1.7679,.7599,-.2585;1.7681,-.7601,-.2583;-.1344,-.0004,-1.1087;-1.5616,-.0001,-.4038;.6629,1.2354,-.6698;.6629,-1.2359,-.6689;2.8886,-1.5586,.1958;2.8886,1.5587,.1948;3.7917,-2.1752,.5714;3.7917,2.1756,.57;-.2987,-.0009,-2.3179; 1.3308948 0.3342038 0.3105480 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 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= 254 254 254 254 254 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -644.454767786976 -644.454767787 1 6.381445703341e+02 -3.128711069469e+03 1.029259026180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727712 LenY= 1572662246 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6280 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=856395026. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.44D-14 1.52D-09 XBig12= 9.49D+01 4.20D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.44D-14 1.52D-09 XBig12= 1.85D+01 8.62D-01. 63 vectors produced by pass 2 Test12= 1.44D-14 1.52D-09 XBig12= 1.06D+00 2.55D-01. 63 vectors produced by pass 3 Test12= 1.44D-14 1.52D-09 XBig12= 2.44D-02 3.50D-02. 63 vectors produced by pass 4 Test12= 1.44D-14 1.52D-09 XBig12= 3.09D-04 3.07D-03. 63 vectors produced by pass 5 Test12= 1.44D-14 1.52D-09 XBig12= 2.60D-06 3.05D-04. 60 vectors produced by pass 6 Test12= 1.44D-14 1.52D-09 XBig12= 2.20D-08 2.57D-05. 39 vectors produced by pass 7 Test12= 1.44D-14 1.52D-09 XBig12= 1.21D-10 1.31D-06. 4 vectors produced by pass 8 Test12= 1.44D-14 1.52D-09 XBig12= 5.21D-13 1.12D-07. 2 vectors produced by pass 9 Test12= 1.44D-14 1.52D-09 XBig12= 2.35D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 483 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.361 0.010 84.952 17.700 0.017 107.859 194.784 0.016 102.012 28.896 0.021 135.460 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1293.300S 2024-09-11T22:01:13.000 -14.56335 -14.45393 -14.45387 -14.44149 -14.44148 -10.41482 -10.41439 -10.39108 -10.38476 -10.38468 -10.37820 -10.37810 -10.34217 -10.34210 -6.86946 -1.14175 -1.06946 -1.00404 -0.99949 -0.97599 -0.96668 -0.93518 -0.82134 -0.80380 -0.79397 -0.73353 -0.71643 -0.65313 -0.64933 -0.63554 -0.61835 -0.59103 -0.58943 -0.56211 -0.52931 -0.52646 -0.51882 -0.48909 -0.46151 -0.45780 -0.45453 -0.44919 -0.44493 -0.43167 -0.42941 -0.41482 -0.39062 -0.37661 -0.37202 -0.35140 -0.04255 -0.02322 -0.01351 0.04412 0.09600 0.09997 0.10752 0.13269 0.14720 0.15022 0.16685 0.16943 0.18346 0.21061 0.21578 0.23071 0.23879 0.25397 0.27625 0.28052 0.29519 0.30665 0.31366 0.34545 0.34786 0.36246 0.37716 0.39322 0.42569 0.43212 0.43485 0.44505 0.47287 0.48671 0.49537 0.50271 0.51554 0.53219 0.53353 0.55496 0.56539 0.57069 0.58017 0.59055 0.60117 0.60127 0.61638 0.63483 0.66112 0.66838 0.66987 0.67426 0.68575 0.69749 0.72174 0.72964 0.73454 0.74947 0.75690 0.76136 0.76173 0.76568 0.77869 0.79564 0.80339 0.81233 0.82173 0.86311 0.86863 0.89155 0.89983 0.93287 0.95459 0.97184 0.98633 0.99831 1.00675 1.01783 1.03831 1.04936 1.05715 1.06904 1.09545 1.10292 1.13528 1.15873 1.16410 1.16721 1.20688 1.21123 1.22810 1.25757 1.26102 1.28220 1.29861 1.30327 1.32811 1.33604 1.36089 1.37997 1.38146 1.41884 1.44470 1.48357 1.48445 1.51104 1.52663 1.61126 1.63149 1.66763 1.67355 1.68008 1.68318 1.69760 1.71227 1.71920 1.72602 1.75018 1.77139 1.77332 1.78111 1.79195 1.80707 1.84926 1.85600 1.87919 1.88727 1.93846 1.95164 1.97500 1.98856 1.99625 1.99792 2.01242 2.01895 2.03091 2.06161 2.09838 2.11464 2.15060 2.16581 2.19335 2.22149 2.24393 2.26092 2.31979 2.32132 2.34435 2.34727 2.35212 2.36381 2.36424 2.40711 2.42663 2.44146 2.45980 2.52630 2.55666 2.58522 2.59207 2.62146 2.64470 2.68941 2.73305 2.74010 2.74357 2.75971 2.78047 2.81568 2.82498 2.87067 2.87144 2.93165 2.95457 2.97697 2.99868 3.04641 3.06947 3.11909 3.13627 3.13776 3.15082 3.16832 3.27588 3.33317 3.35159 3.49939 3.54620 3.68097 3.69990 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 C C C C C H H H H H C C B N N N C C N N H 0.150301 -0.039193 0.066234 -0.058626 0.128585 0.100985 0.069153 0.069680 0.068671 0.088339 -0.140208 -0.139959 -0.061093 -0.114409 -0.064770 -0.064771 -0.128974 -0.128899 0.137826 0.137841 -0.076714 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 12 13 14 15 16 17 18 19 20 C C C C C C C B N N N C C N N 0.251287 0.029960 0.135914 0.010045 0.216925 -0.140208 -0.139959 -0.137807 -0.114409 -0.064770 -0.064771 -0.128974 -0.128899 0.137826 0.137841 -0.00000 -5.03693200e+00 1.95916219e-04 3.91831886e-01 1.84360649e+02 1.02476000e-02 8.49520184e+01 1.77001851e+01 1.70278834e-02 1.07859242e+02 -25.2009 -2.6307 -1.5550 0.0004 0.0006 0.0008 4.9071 51.4173 56.9240 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 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AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:1.6176,-.0007,.9373;2.8268,-.0009,1.611;4.0082,-.0003,.8707;3.937,.0005,-.5195;2.6894,.0007,-1.1264;.6588,-.0011,1.4582;2.8363,-.0016,2.7009;4.9763,-.0005,1.3752;4.8353,.001,-1.1369;2.5605,.0013,-2.2089;-1.7679,-.7599,-.2585;-1.7681,.7601,-.2583;.1344,.0004,-1.1087;1.5616,.0001,-.4038;-.6629,-1.2354,-.6698;-.6629,1.2359,-.6689;-2.8886,1.5586,.1958;-2.8886,-1.5587,.1948;-3.7917,2.1752,.5714;-3.7917,-2.1756,.57;.2987,.0009,-2.3179; chk=2_H_2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_H_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 630 A 549 A 549 867 630 50 50 816.8653680957 21 21 21 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0126629278 0.000000 1.384230 0.000000 2.391576 1.394233 0.000000 2.738973 2.402423 1.391993 0.000000 2.325447 2.740881 2.393267 1.387410 0.000000 1.091121 2.173338 3.400534 3.828540 3.286863 0.000000 2.143794 1.089971 2.173287 3.403330 3.830184 2.507181 0.000000 3.387209 2.162461 1.091716 2.161061 3.389458 4.318324 2.517379 0.000000 3.828320 3.403699 2.171276 1.090013 2.145934 4.917061 4.327227 2.516083 0.000000 3.284452 3.829182 3.402895 2.179188 1.090124 4.130860 4.917584 4.322299 2.514732 0.000000 3.669863 5.018209 5.934294 5.761299 4.604291 3.067876 5.525621 6.980758 6.704711 4.808210 0.000000 3.670230 5.018554 5.934482 5.761325 4.604251 3.068461 5.526073 6.980959 6.704658 4.808016 1.519967 0.000000 2.527026 3.826971 4.350203 3.847955 2.555021 2.619936 4.670525 5.441890 4.700952 2.663874 2.218082 2.218066 0.000000 1.342237 2.379067 2.758615 2.378171 1.339406 2.069317 3.356208 3.850331 3.354734 2.063046 3.418305 3.418425 1.591820 0.000000 3.050831 4.347821 5.071242 4.765391 3.601972 2.792582 5.012820 6.124362 5.654807 3.780037 1.271372 2.317902 1.534791 2.558471 0.000000 3.051072 4.347981 5.071217 4.765205 3.601752 2.793072 5.013082 6.124334 5.654535 3.779678 2.317890 1.271371 1.534791 2.558471 2.471274 0.000000 4.825639 6.091027 7.102956 7.037642 5.940496 4.075608 6.440868 8.104287 7.991317 6.156348 2.614872 1.448950 3.642605 4.753229 3.675511 2.409518 0.000000 4.825344 6.090764 7.102887 7.037748 5.940639 4.075053 6.440465 8.104212 7.991522 6.156639 1.448951 2.614877 3.642613 4.753184 2.409523 3.675505 3.117246 0.000000 5.841966 7.044187 8.103164 8.102618 7.043852 5.032883 7.294106 9.069648 9.059297 7.266817 3.660498 2.605034 4.792424 5.860075 4.791909 3.494327 1.156247 3.859975 0.000000 5.841675 7.043929 8.103127 8.102778 7.044037 5.032314 7.293681 9.069609 9.059574 7.267160 2.605033 3.660499 4.792432 5.860047 3.494337 4.791899 3.859967 1.156246 4.350785 0.000000 3.512189 4.671962 4.891540 4.058469 2.671101 3.793215 5.623877 5.959789 4.687757 2.264385 3.015125 3.014970 1.220279 2.293191 2.273631 2.273616 4.347927 4.347998 5.459656 5.459711 0.000000 C9H6BN5 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 0 188.94079999999997 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2/rA:21nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1H/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;/rC:-1.6176,.0007,.9373;-2.8268,.0009,1.611;-4.0082,.0003,.8707;-3.937,-.0005,-.5195;-2.6894,-.0007,-1.1264;-.6588,.0011,1.4582;-2.8363,.0016,2.7009;-4.9763,.0005,1.3752;-4.8353,-.001,-1.1369;-2.5605,-.0013,-2.2089;1.7679,.7599,-.2585;1.7681,-.7601,-.2583;-.1344,-.0004,-1.1087;-1.5616,-.0001,-.4038;.6629,1.2354,-.6698;.6629,-1.2359,-.6689;2.8886,-1.5586,.1958;2.8886,1.5587,.1948;3.7917,-2.1752,.5714;3.7917,2.1756,.57;-.2987,-.0009,-2.3179; 1.3308948 0.3342038 0.3105480 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 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= 622 621 622 622 622 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -644.826327851636 -644.907716507540 -0.081388655904 -645.158619153122 -0.250902645581 -645.159520667168 -0.000901514046 -645.159548224419 -0.000027557252 -645.159561564809 -0.000013340390 -645.159562243929 -0.000000679120 -645.159562320510 -0.000000076581 -645.159562343405 -0.000000022894 -645.159562345546 -0.000000002142 -645.159562346533 -0.000000000986 -645.159562346657 -0.000000000124 -645.159562346680 -0.000000000023 -645.159562346696 -0.000000000016 -645.159562347 14 6.418933713382e+02 -3.133766587154e+03 1.029860948301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572056810 LenY= 1571659280 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT1853.700S 2024-09-11T22:06:09.000 -14.55238 -14.44674 -14.44674 -14.43687 -14.43686 -10.40052 -10.40026 -10.37919 -10.37896 -10.37720 -10.36430 -10.36414 -10.33157 -10.33156 -6.86186 -1.14657 -1.08057 -1.01707 -1.01222 -0.98056 -0.97969 -0.93959 -0.82979 -0.80565 -0.79812 -0.74249 -0.71583 -0.65433 -0.64898 -0.63862 -0.61994 -0.58850 -0.58807 -0.56405 -0.53274 -0.52847 -0.51664 -0.48879 -0.46706 -0.46470 -0.46295 -0.45402 -0.44376 -0.43484 -0.43272 -0.41254 -0.39468 -0.38055 -0.37814 -0.35705 -0.04369 -0.03011 -0.01518 0.03677 0.08283 0.09098 0.09960 0.10626 0.11594 0.13218 0.13489 0.13763 0.13982 0.15457 0.16233 0.16425 0.16991 0.19341 0.20001 0.21559 0.22597 0.23060 0.24427 0.24927 0.25242 0.26243 0.26681 0.27850 0.28008 0.29753 0.30328 0.31399 0.31477 0.32138 0.32147 0.33340 0.34192 0.34437 0.35250 0.35495 0.36263 0.37448 0.38441 0.38620 0.38931 0.40175 0.40702 0.42234 0.43277 0.43766 0.43842 0.45030 0.45373 0.45635 0.47176 0.47771 0.48189 0.48526 0.49252 0.49566 0.50108 0.50398 0.51191 0.51637 0.52380 0.52675 0.54310 0.55378 0.56423 0.57453 0.59503 0.60840 0.61765 0.62198 0.62397 0.63170 0.64220 0.64411 0.64719 0.65195 0.65672 0.65703 0.67367 0.68261 0.68415 0.68948 0.69002 0.70225 0.70436 0.73055 0.74039 0.75239 0.75886 0.77011 0.77641 0.78142 0.79700 0.79931 0.81231 0.81614 0.82658 0.83218 0.85230 0.85906 0.86238 0.87521 0.88659 0.90584 0.90876 0.93254 0.93426 0.93461 0.94911 0.98304 0.99469 0.99794 1.00031 1.00076 1.01928 1.02177 1.02987 1.05092 1.06889 1.07357 1.09895 1.11654 1.12441 1.12766 1.14485 1.14567 1.17072 1.17291 1.18177 1.19744 1.21151 1.21942 1.23621 1.24376 1.26821 1.27424 1.28790 1.28854 1.30410 1.31070 1.32633 1.33169 1.34225 1.35524 1.36119 1.36841 1.37441 1.37648 1.39096 1.39201 1.39363 1.39995 1.41960 1.43244 1.44968 1.45792 1.45974 1.47079 1.47422 1.48836 1.50283 1.51192 1.51868 1.52633 1.53358 1.53416 1.53445 1.55622 1.59216 1.60083 1.61441 1.61517 1.61554 1.64449 1.65924 1.66175 1.66633 1.67505 1.68482 1.70867 1.71626 1.72135 1.73383 1.74259 1.76601 1.77457 1.78126 1.78589 1.80825 1.82978 1.84817 1.86118 1.86436 1.88445 1.90571 1.92143 1.93384 1.93540 1.94364 1.96388 1.98342 2.00579 2.02278 2.03524 2.04272 2.05627 2.06981 2.07455 2.10046 2.12725 2.13653 2.18975 2.19792 2.23324 2.24947 2.27306 2.28503 2.28751 2.30106 2.31012 2.32316 2.35008 2.36014 2.36642 2.37751 2.38410 2.41380 2.42477 2.42803 2.43470 2.44254 2.46608 2.46883 2.48665 2.50249 2.51902 2.54395 2.55646 2.56524 2.58834 2.61087 2.61772 2.64087 2.64347 2.65867 2.67402 2.68187 2.68424 2.71710 2.72039 2.73691 2.74468 2.75399 2.76265 2.78341 2.78697 2.80440 2.82381 2.83282 2.83758 2.86544 2.86563 2.88362 2.88397 2.89431 2.89530 2.93389 2.93493 2.93985 2.94181 2.96779 2.98822 3.00936 3.01375 3.01837 3.03566 3.04128 3.04422 3.06079 3.06222 3.06797 3.06840 3.09123 3.11196 3.11624 3.13178 3.14856 3.14983 3.16049 3.16335 3.17628 3.17647 3.19727 3.20529 3.20984 3.21576 3.22532 3.22965 3.23979 3.26876 3.27374 3.28137 3.29930 3.30481 3.30757 3.31710 3.32851 3.33992 3.35181 3.35579 3.36549 3.38895 3.39542 3.41498 3.43156 3.43481 3.44306 3.45161 3.46493 3.46966 3.48993 3.49285 3.50473 3.50888 3.54293 3.55094 3.56438 3.56505 3.57957 3.61754 3.62355 3.64339 3.66247 3.66773 3.68080 3.68938 3.70963 3.73392 3.73684 3.76205 3.79709 3.80436 3.81916 3.82844 3.83693 3.84403 3.84912 3.85958 3.86378 3.89500 3.92337 3.92510 3.94225 3.94698 3.96924 3.97296 3.97692 3.98305 4.02501 4.03148 4.04647 4.04840 4.05137 4.05547 4.06016 4.06656 4.08436 4.09877 4.13794 4.15407 4.16819 4.18058 4.19448 4.21890 4.23958 4.25793 4.27259 4.28208 4.30483 4.30857 4.31207 4.32367 4.35666 4.38952 4.40470 4.40828 4.44143 4.44410 4.45773 4.49971 4.51893 4.52639 4.54789 4.57765 4.58283 4.59769 4.60140 4.60488 4.63151 4.63688 4.64186 4.65855 4.67349 4.68985 4.70016 4.70132 4.71249 4.72917 4.74433 4.75329 4.76104 4.78428 4.78882 4.80853 4.87361 4.88536 4.93187 4.93230 4.94236 4.95046 4.98504 4.98638 4.99510 5.03874 5.04209 5.06238 5.07394 5.10208 5.11778 5.12664 5.14531 5.14972 5.19209 5.20560 5.21843 5.21921 5.22386 5.22662 5.23315 5.25397 5.26597 5.28279 5.30067 5.32477 5.33584 5.34844 5.37161 5.37481 5.39297 5.43708 5.46210 5.47532 5.48399 5.51474 5.53245 5.55052 5.57464 5.59824 5.65698 5.69985 5.70467 5.72616 5.73303 5.75791 5.76377 5.79530 5.80217 5.83389 5.84003 5.97524 6.01124 6.03011 6.05229 6.18936 6.20039 6.21505 6.26545 6.28819 6.38580 6.78418 15.95945 22.99291 23.17031 23.20975 23.23024 23.23987 23.45414 23.50789 23.82570 23.96821 32.17861 32.24898 32.48366 32.54425 32.99802 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 C C C C C H H H H H C C B N N N C C N N H 0.081587 -0.143187 -0.030724 -0.137153 0.074282 0.135529 0.141608 0.146577 0.140596 0.136345 0.198645 0.198832 0.035804 -0.001681 -0.256428 -0.256455 -0.238396 -0.238485 0.014135 0.014144 -0.015576 -0.00000 -12.8715 0.0004 0.8714 12.9010 -83.8234 -104.6775 -77.5474 -0.0012 -7.3126 0.0129 4.8594 -15.9947 11.1354 -0.0012 -7.3126 0.0129 -260.8220 -0.0019 12.3617 -47.2667 -0.0153 -23.8103 -32.7827 0.0080 -3.0747 -0.0021 -3684.5534 -817.9533 -424.5273 -0.0096 -144.3496 -0.0304 0.0224 -19.6458 0.0529 -961.2417 -619.0102 -212.9288 0.1348 -33.3581 0.0153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 BPR 2024-09-11T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-645.1595623 RMSD=2.712e-09 Dipole=5.0640569,-0.0001758,0.3428343 Quadrupole=3.6128081,-11.891689,8.2788809,-0.0008939,5.4367067,-0.0096273 PG=C01 [X(C9H6B1N5)] 0 1.617562 -0.000683 0.937268 0 2.82677 -0.000936 1.610996 0 4.00821 -0.000337 0.870668 0 3.937 0.000494 -0.519502 0 2.689389 0.0007 -1.126439 0 0.658812 -0.001126 1.458174 0 2.836317 -0.001595 2.700925 0 4.976339 -0.00052 1.375217 0 4.835297 0.000981 -1.136909 0 2.560506 0.001337 -2.208917 0 -1.767936 -0.759875 -0.258526 0 -1.768055 0.760092 -0.25831 0 0.134429 0.000402 -1.108747 0 1.561645 0.00012 -0.403804 0 -0.662886 -1.235392 -0.669786 0 -0.662858 1.235882 -0.668855 0 -2.888624 1.558575 0.19579 0 -2.888588 -1.558671 0.19482 0 -3.791704 2.175222 0.571422 0 -3.791703 -2.175563 0.569962 0 0.298746 0.000869 -2.317912