Gaussian 09 GINC-KIMIK2022 CBGUSER 000169731 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,10,8,7,9,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s4;s5;s7;s8s10;s2s9;s1;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20405.inp" -scrdir="/scratch/" chk=000169731.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 3 5 13 12 4 7 6 8 6 9 14 10 15 11 16 12 17 18 11 19 20 1.3768 1.3691 1.0109 1.1605 1.3966 1.3994 1.4231 1.4089 1.376 1.4748 1.0817 1.3976 1.0849 1.3996 1.0863 1.4796 1.0966 1.0965 1.3936 1.0871 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 1 1 4 3 3 6 1 1 6 4 4 5 3 3 10 4 4 11 5 5 5 12 12 17 7 7 11 8 8 10 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 13 13 4 7 7 6 8 8 6 9 9 5 14 14 10 15 15 11 16 16 12 17 18 17 18 18 11 19 19 10 20 20 110.178 124.6721 125.1499 107.1178 130.2255 122.6568 107.0586 118.7738 134.1676 107.9252 121.3235 130.7512 107.7204 126.68 125.5996 117.552 121.4598 120.9882 119.2008 120.7885 120.0107 111.454 110.481 109.7719 109.4271 109.2042 106.3644 121.0434 119.4114 119.5453 120.7733 119.5231 119.7036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 2 2 12 12 9 9 19 19 -1 -2 179.1461 estimate D2E/DX2|estimate D2E/DX2 180.265 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 5 5 13 13 3 3 13 13 1 1 7 7 1 1 4 4 3 3 8 8 3 3 6 6 1 1 9 9 1 1 1 6 6 6 3 3 15 15 4 4 16 16 7 7 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 7 4 7 6 9 6 9 6 8 6 8 10 15 10 15 5 14 5 14 11 16 11 16 4 14 4 14 12 17 18 12 17 18 11 19 11 19 10 20 10 20 8 20 8 20 -0.0072 -179.9962 -179.9727 0.0382 -0.005 179.9949 179.9604 -0.0398 0.016 -179.9852 -179.9939 0.0048 -179.9972 -0.0014 0.0152 -179.989 -0.0192 179.9917 179.9824 -0.0067 -0.0278 -179.9951 179.9705 0.0032 0.0149 -179.9959 -179.9849 0.0043 89.9972 -31.8911 -148.8829 -90.003 148.1087 31.1169 -0.0123 179.9814 179.9919 -0.0144 0.031 -179.9808 179.9986 -0.0132 -0.0107 -179.9989 179.9956 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 112 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3691 LenP2D= 13267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.43D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.01367 0.01702 0.01943 0.02017 0.02033 0.02055 0.02096 0.02107 0.02128 0.02134 0.02141 0.02151 0.03832 0.05520 0.07810 0.08053 0.08298 0.14852 0.15428 0.15899 0.16000 0.16000 0.16003 0.16013 0.16400 0.21923 0.22387 0.23054 0.23082 0.24006 0.24436 0.24898 0.33961 0.34184 0.34286 0.34970 0.35174 0.35220 0.35355 0.35665 0.35842 0.38466 0.39339 0.41432 0.43242 0.45025 0.45111 0.45768 0.45859 0.46798 0.47825 0.49056 1.18349 RFO step: Lambda=-1.44562762D-06. 1 2 3 0.00141373 0.00000262 0.00000000 0.00000668 0.00000631 0.00000631 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64798 2.65504 1.92646 2.25443 2.72351 2.66868 2.73876 2.68419 2.63388 2.86029 2.05807 2.66406 2.07042 2.66102 2.07035 2.79208 2.09716 2.08786 2.69685 2.07060 2.07049 1.90754 2.19095 2.17956 1.87010 2.27649 2.13659 1.86864 2.07685 2.33769 1.90446 2.12056 2.25680 1.87392 2.21470 2.19456 2.04764 2.12487 2.11068 2.07429 2.10463 2.10427 1.97682 1.93824 1.90726 1.87822 1.90033 1.85889 2.11627 2.08360 2.08331 2.11472 2.08983 2.07863 3.12856 3.11945 -0.01394 3.12806 -3.05090 0.09110 0.01332 3.10376 3.05112 -0.14163 0.00939 -3.13598 -3.13256 0.00524 3.13694 -0.00386 -0.00419 3.13819 -0.00145 3.14002 -3.13845 0.00302 -0.00272 3.13957 3.13385 -0.00704 -0.00710 3.13461 -3.09232 0.04939 0.64668 -1.46913 2.76846 -2.55739 1.60998 -0.43561 0.00077 -3.14025 3.14158 0.00057 -0.00055 -3.14151 3.14034 -0.00062 0.00158 -3.14063 -3.14058 0.00038 0.00006 -0.00024 -0.00009 -0.00001 -0.00001 -0.00019 -0.00012 -0.00009 -0.00017 -0.00010 -0.00003 -0.00003 -0.00003 -0.00009 -0.00001 -0.00005 0.00001 -0.00014 -0.00010 -0.00005 -0.00004 -0.00008 0.00005 0.00005 -0.00001 -0.00003 0.00004 -0.00004 -0.00006 0.00009 0.00013 -0.00009 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00006 -0.00001 -0.00021 0.00001 0.00007 0.00009 -0.00002 0.00004 -0.00002 0.00000 0.00004 -0.00004 -0.00021 0.00014 0.00005 0.00006 -0.00010 -0.00010 -0.00012 -0.00007 0.00003 0.00008 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00004 -0.00007 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 0.00014 0.00007 0.00008 0.00001 -0.00002 -0.00007 -0.00004 0.00006 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00002 0.00003 0.00020 0.00001 -0.00009 -0.00009 -0.00006 -0.00017 0.00027 0.00000 -0.00006 0.00000 -0.00010 -0.00002 -0.00011 -0.00003 0.00018 -0.00006 0.00000 0.00003 0.00003 0.00012 -0.00001 -0.00008 0.00007 0.00001 0.00001 -0.00007 0.00006 -0.00004 0.00005 -0.00002 0.00009 0.00000 -0.00010 0.00003 0.00000 -0.00003 0.00005 -0.00004 -0.00001 0.00018 -0.00030 0.00026 -0.00013 -0.00011 0.00010 -0.00004 0.00010 -0.00006 0.00001 0.00009 -0.00010 -0.00097 0.00144 0.00093 0.00098 -0.00078 -0.00073 -0.00227 -0.00062 -0.00056 0.00109 0.00069 0.00004 0.00065 0.00000 -0.00002 -0.00008 0.00003 -0.00002 -0.00206 -0.00079 -0.00127 0.00000 -0.00007 0.00041 -0.00093 -0.00046 0.00266 0.00141 0.00080 -0.00045 0.00743 0.00769 0.00758 0.00946 0.00973 0.00962 0.00001 -0.00015 0.00006 -0.00010 0.00011 0.00028 -0.00036 -0.00019 -0.00008 -0.00025 0.00007 -0.00010 0.00034 -0.00064 -0.00015 0.00015 0.00022 -0.00030 -0.00008 -0.00005 -0.00019 -0.00013 -0.00009 0.00005 -0.00002 -0.00006 0.00002 0.00004 0.00013 -0.00035 -0.00009 -0.00007 -0.00002 -0.00026 0.00039 0.00037 -0.00004 -0.00018 0.00022 -0.00002 -0.00036 0.00038 0.00054 -0.00022 -0.00029 -0.00021 0.00022 0.00000 0.00004 -0.00008 0.00004 0.00018 -0.00007 -0.00012 0.00013 -0.00049 -0.00131 0.00095 0.00037 0.00042 -0.00015 0.00022 -0.00007 0.00006 0.00012 -0.00018 -0.00089 0.00100 0.00068 0.00001 -0.00444 -0.00511 -0.00088 -0.00037 0.00419 0.00471 -0.00023 -0.00032 0.00038 0.00029 0.00065 0.00054 -0.00011 -0.00022 -0.00030 -0.00132 -0.00019 -0.00122 -0.00031 -0.00006 -0.00042 -0.00018 0.00072 0.00173 0.00014 0.00115 -0.00737 -0.00833 -0.00775 -0.00671 -0.00767 -0.00709 -0.00005 -0.00010 0.00006 0.00001 0.00016 0.00019 -0.00009 -0.00006 0.00002 -0.00001 0.00008 0.00005 0.00041 -0.00063 -0.00013 0.00035 0.00023 -0.00039 -0.00017 -0.00011 -0.00037 0.00013 -0.00008 -0.00001 -0.00002 -0.00016 0.00001 -0.00007 0.00010 -0.00017 -0.00015 -0.00007 0.00000 -0.00023 0.00052 0.00036 -0.00012 -0.00011 0.00024 -0.00001 -0.00043 0.00043 0.00051 -0.00013 -0.00027 -0.00013 0.00023 -0.00009 0.00007 -0.00008 0.00001 0.00024 -0.00011 -0.00012 0.00030 -0.00080 -0.00104 0.00082 0.00025 0.00052 -0.00019 0.00032 -0.00013 0.00008 0.00021 -0.00029 -0.00186 0.00244 0.00161 0.00099 -0.00522 -0.00584 -0.00316 -0.00097 0.00362 0.00581 0.00046 -0.00027 0.00102 0.00029 0.00062 0.00046 -0.00008 -0.00024 -0.00236 -0.00211 -0.00146 -0.00121 -0.00037 0.00035 -0.00135 -0.00063 0.00338 0.00313 0.00096 0.00071 0.00005 -0.00064 -0.00017 0.00275 0.00206 0.00253 -0.00004 -0.00025 0.00012 -0.00009 0.00027 0.00047 -0.00045 -0.00025 -0.00006 -0.00026 0.00015 -0.00005 2.64839 2.65441 1.92634 2.25478 2.72374 2.66829 2.73859 2.68408 2.63351 2.86042 2.05799 2.66405 2.07040 2.66086 2.07036 2.79202 2.09725 2.08770 2.69669 2.07054 2.07049 1.90731 2.19147 2.17992 1.86998 2.27638 2.13683 1.86864 2.07642 2.33812 1.90498 2.12043 2.25653 1.87379 2.21493 2.19447 2.04771 2.12479 2.11069 2.07452 2.10452 2.10414 1.97712 1.93744 1.90622 1.87904 1.90058 1.85941 2.11608 2.08392 2.08318 2.11480 2.09004 2.07834 3.12670 3.12189 -0.01233 3.12905 -3.05612 0.08526 0.01016 3.10278 3.05474 -0.13582 0.00986 -3.13626 -3.13154 0.00553 3.13757 -0.00340 -0.00427 3.13795 -0.00381 3.13791 -3.13991 0.00181 -0.00309 3.13992 3.13249 -0.00768 -0.00372 3.13774 -3.09136 0.05011 0.64673 -1.46977 2.76829 -2.55464 1.61204 -0.43308 0.00073 -3.14050 -3.14148 0.00048 -0.00028 -3.14104 3.13989 -0.00087 0.00152 -3.14090 -3.14043 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000072 0.006849 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.816759e-06 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 1 1 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 3 5 13 12 4 7 6 8 6 9 14 10 15 11 16 12 17 18 11 19 20 1.4013 1.405 1.0194 1.193 1.4412 1.4122 1.4493 1.4204 1.3938 1.5136 1.0891 1.4098 1.0956 1.4081 1.0956 1.4775 1.1098 1.1048 1.4271 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 3 5 1 1 4 3 3 6 1 1 6 4 4 5 3 3 10 4 4 11 5 5 5 12 12 17 7 7 11 8 8 10 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 5 13 13 4 7 7 6 8 8 6 9 9 5 14 14 10 15 15 11 16 16 12 17 18 17 18 18 11 19 19 10 20 20 109.294 125.5325 124.8796 107.1489 130.4333 122.4179 107.0653 118.9947 133.9395 109.1178 121.4993 129.3049 107.3679 126.893 125.7391 117.3209 121.7462 120.9329 118.8479 120.5864 120.5657 113.2633 111.0529 109.2781 107.6144 108.8806 106.5063 121.2534 119.3817 119.3649 121.1646 119.7387 119.0967 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 2 12 9 19 -1 179.2532 -DE/DX|=|-0.0002 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 5 5 13 13 3 3 13 13 1 1 7 7 1 1 4 4 3 3 8 8 3 3 6 6 1 1 9 9 1 1 1 6 6 6 3 3 15 15 4 4 16 16 7 7 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 7 4 7 6 9 6 9 6 8 6 8 10 15 10 15 5 14 5 14 11 16 11 16 4 14 4 14 12 17 18 12 17 18 11 19 11 19 10 20 10 20 8 20 8 -0.7986 179.2246 -174.8036 5.2196 0.7631 177.8321 174.8163 -8.1147 0.5382 -179.6786 -179.4827 0.3004 179.7336 -0.2213 -0.2401 179.805 -0.0834 179.9097 -179.8199 0.1731 -0.1558 179.8843 179.5562 -0.4036 -0.4069 179.6 -177.1768 2.83 37.0519 -84.175 158.6209 -146.5278 92.2452 -24.9588 0.0442 -179.9229 -180.0005 0.0324 -0.0314 -179.9954 179.9284 -0.0356 0.0907 -179.9451 -179.9423 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,10,8,7,9,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s4;s5;s7;s8s10;s2s9;s1;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.155391 0.000000 1.376763 5.197304 0.000000 2.231103 5.268719 1.396589 0.000000 1.369058 3.456029 2.251693 2.260617 0.000000 2.219725 4.265288 2.267510 1.423065 1.375970 0.000000 2.518406 6.352761 1.399429 2.453181 3.621691 3.611856 0.000000 3.557613 6.504525 2.414494 1.408911 3.655250 2.608469 2.830481 0.000000 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15907 0.83113 0.82844 0.71386 0.99928 1.00084 1.15462 0.14043 0.16356 0.44621 1.16038 0.82964 0.95040 0.72606 0.90315 0.82800 1.00797 0.19505 0.20822 0.17321 1.17425 0.81391 0.76268 0.25774 0.84934 0.94642 0.83872 -0.01176 -0.03271 0.19082 1.17425 0.81394 0.75751 0.35091 0.93038 0.91149 0.81949 -0.10667 -0.16791 0.20024 1.17427 0.81415 0.75772 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-221.8538 4.1806 -6.4361 -4.8707 -0.7762 -453.1987 -522.7585 -113.3605 -8.2487 -6.5738 0.0941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,10,8,7,9,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s4;s5;s7;s8s10;s2s9;s1;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.684445 0.000000 1.401252 5.015766 0.000000 2.287256 5.623501 1.441217 0.000000 1.404988 3.547269 2.288777 2.291079 0.000000 2.280204 4.847265 2.324537 1.449288 1.393788 0.000000 2.554337 5.982359 1.412202 2.500724 3.674315 3.677928 0.000000 3.623475 7.010194 2.465617 1.420410 3.696589 2.641003 2.887242 0.000000 2.546999 2.670305 3.727635 3.778678 1.513599 2.627986 5.055259 5.159170 0.000000 3.766615 7.277157 2.410238 2.832099 4.646526 4.250185 1.409759 2.469705 6.123679 0.000000 4.177955 7.717686 2.798557 2.435270 4.655578 3.850799 2.472183 1.408150 6.166576 1.427110 0.000000 2.949234 1.192993 4.292569 4.706003 2.498106 3.785310 5.435817 6.111879 1.477506 6.662246 6.946096 0.000000 1.019441 3.190334 2.159432 3.272660 2.156707 3.256169 2.921204 4.553945 2.819517 4.283969 4.938458 2.735825 0.000000 3.330327 5.408071 3.381980 2.276322 2.214049 1.089086 4.689716 3.092441 3.002892 5.096496 4.453469 4.292830 4.269777 0.000000 2.900609 5.929145 2.196106 3.498572 4.224230 4.517717 1.095620 3.982850 5.438521 2.185342 3.468008 5.569138 2.881150 5.577755 0.000000 4.478470 7.661799 3.466980 2.191241 4.262326 2.985239 3.982780 1.095581 5.611983 3.463473 2.179961 6.693458 5.458687 3.046049 5.078369 0.000000 3.042873 3.181361 4.209224 4.288853 2.174716 3.183738 5.484811 5.635170 1.109767 6.560373 6.623101 2.099279 3.232550 3.492773 5.820587 6.072326 0.000000 3.416786 3.212505 4.420935 4.155671 2.148465 2.799267 5.804458 5.429534 1.104848 6.741150 6.585171 2.111920 3.815754 2.777712 6.302376 5.689175 1.774544 0.000000 4.697954 8.109355 3.408566 3.927601 5.683609 5.344174 2.168813 3.452242 7.135811 1.095716 2.184223 7.582157 5.077211 6.188989 2.510576 4.355406 7.551465 7.794276 0.000000 5.272657 8.794836 3.893962 3.431302 5.697960 4.786538 3.452524 2.171173 7.201783 2.181248 1.095657 8.017144 6.029381 5.250917 4.357873 2.508789 7.648268 7.559063 2.497220 0.000000 2.7143630 0.5258786 0.4511432 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3683 LenP2D= 13180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.00D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -494.482960218859 -494.479924421364 0.003035797495 -494.608235876851 -0.128311455486 -494.632836124137 -0.024600247287 -494.673998797418 -0.041162673281 -494.678767647500 -0.004768850082 -494.679032532159 -0.000264884659 -494.679050880961 -0.000018348802 -494.679054171387 -0.000003290426 -494.679066193735 -0.000012022348 -494.679066266895 -0.000000073160 -494.679066298491 -0.000000031596 -494.679066342074 -0.000000043583 -494.679066346487 -0.000000004413 -494.679066347262 -0.000000000776 -494.679066347310 -0.000000000047 -494.679066347303 0.000000000007 -494.679066347 17 4.929373011806e+02 -2.356834111296e+03 7.657527915182e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.39823276e-01 4.85808656e-01 -1.34258293e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002032130 0.032020532 -0.002035490 0.039380254 0.005233698 0.060399259 -0.009266614 0.024995999 0.001247183 -0.011304592 -0.025140696 0.004435742 0.000006935 -0.011737579 -0.002942506 0.007457650 -0.024227994 -0.001140681 -0.000499597 0.006881723 -0.000568145 -0.003540767 -0.007096511 0.001003047 0.014323716 -0.001433430 0.002753290 -0.003755125 0.020851247 -0.000409828 -0.001444392 -0.021405468 0.001420326 -0.034943365 -0.003995647 -0.061453430 0.002282855 0.006462341 -0.000362854 0.001787901 -0.004801233 0.000028450 -0.000081009 0.007541887 -0.000274434 0.000221727 -0.006427884 0.000393915 0.003893035 0.005345341 -0.003409266 0.003121614 -0.004142864 -0.001290354 -0.004528655 0.003684721 0.000861777 -0.005143701 -0.002608183 0.001343998 0.061453430 0.015874041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -494.690340222115 -494.690398220541 -0.000057998426 -494.690397406348 0.000000814193 -494.690427680710 -0.000030274361 -494.690424736760 0.000002943950 -494.690428070586 -0.000003333827 -494.690428115634 -0.000000045047 -494.690428122027 -0.000000006393 -494.690428123023 -0.000000000997 -494.690428123165 -0.000000000142 -494.690428123163 0.000000000002 -494.690428123 11 4.921226985869e+02 -2.339514137315e+03 7.575715203304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.051818 -14.031488 -9.971079 -9.966866 -9.961155 -9.943667 -9.910587 -9.909692 -9.904591 -9.904274 -9.903073 -9.900260 -0.909236 -0.853924 -0.769687 -0.745005 -0.714031 -0.669699 -0.646023 -0.567540 -0.543908 -0.538598 -0.495020 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22.677448 22.734994 22.780169 31.467307 31.501800 22.045003 22.047919 15.956326 15.949548 15.956969 15.954278 15.953891 15.955420 15.955353 15.956700 15.954334 15.956463 1.808965 2.216381 1.533672 1.614676 1.570737 1.672796 1.692182 1.481786 1.585358 1.451646 1.361555 1.409121 1.118712 1.256724 1.306396 1.446441 1.251130 1.437236 1.154981 1.369131 1.599260 1.769216 1.449017 1.480771 1.420157 1.175953 1.158513 1.300199 1.326431 1.479091 1.774232 1.737996 1.575384 1.538504 1.319412 1.304177 1.590305 1.276463 1.059379 1.731411 1.203752 1.204577 1.196548 1.358848 1.355929 1.273248 1.328592 1.166109 1.835411 1.324394 1.516064 1.253800 1.311971 1.422167 1.388017 1.658009 1.496665 1.427006 1.434247 1.648126 2.037904 1.440988 1.901254 1.457844 1.678240 1.829747 1.781032 1.947111 1.618165 1.992910 2.091869 2.297576 1.632585 1.668186 1.813324 1.792682 1.744946 1.653408 2.311038 2.402915 2.169737 1.786362 2.126824 2.706589 2.571001 1.990408 2.516973 2.692143 2.398437 2.399794 3.793739 2.871204 2.948108 2.833478 2.938753 2.973652 3.420869 2.893549 2.985281 2.893649 2.946348 2.700858 2.730781 2.632994 2.763990 2.577870 2.707371 3.785611 2.764860 2.962273 3.084172 3.667468 57.410944 57.415560 57.407708 57.411546 57.404471 57.385482 57.398384 57.397284 57.391118 57.379468 80.061218 80.072310 4.921226985869D+02 PT927.900S Thu Sep 7 13:23:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C H H H H H H H H -0.437420 0.017922 0.210599 0.316358 0.394447 -0.534441 -0.378209 -0.428420 -0.606178 -0.215498 -0.251120 -0.135505 0.307447 0.266704 0.235024 0.242582 0.255342 0.281739 0.229294 0.229330 0.00000 -9.94367 -9.91059 -9.90969 -9.90459 -9.90427 -9.90307 -9.90026 -0.90924 -0.85392 -0.76969 -0.74500 -0.71403 -0.66970 -0.64602 -0.56754 -0.54391 -0.53860 -0.49502 -0.47949 -0.44627 -0.43126 -0.42525 -0.39708 -0.38806 -0.37794 -0.37559 -0.36198 -0.32097 -0.31607 -0.31135 -0.30641 -0.30098 -0.29610 -0.25367 -0.20511 -0.18957 -0.05077 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15912 0.83114 0.82352 0.75104 0.97972 0.99478 1.14837 0.16881 0.18653 0.44543 1.16046 0.82960 0.95500 0.75142 0.87574 0.93608 0.89256 0.20411 0.19667 0.20571 1.17433 0.81397 0.76072 0.30883 0.82720 0.93107 0.83477 -0.00514 -0.04661 0.19085 1.17433 0.81399 0.75502 0.40045 0.92117 0.88958 0.80985 -0.10148 -0.16166 0.20725 1.17436 0.81419 0.75892 0.29912 0.87676 0.83890 0.84980 -0.13204 -0.11913 0.19575 1.17427 0.81413 0.73631 0.58273 0.88325 0.92964 0.83703 0.09505 0.22102 0.27214 1.17433 0.81417 0.74642 0.52896 0.90402 0.92872 0.79852 0.03954 0.17367 0.24923 1.17438 0.81408 0.75001 0.55578 0.90375 0.93612 0.77380 0.06754 0.19533 0.24342 1.17417 0.81422 0.72479 0.68798 0.88095 0.91493 0.92387 0.09611 0.18402 0.16647 1.17442 0.81419 0.75461 0.52659 0.91647 0.91174 0.77287 0.07120 0.02435 0.24850 1.17440 0.81418 0.75287 0.52400 0.92689 0.90270 0.77719 0.13835 -0.00721 0.24471 1.17466 0.81381 0.78649 0.33493 0.82459 0.85471 0.82247 0.19283 0.16509 0.18240 0.48972 0.18381 0.51303 0.22671 0.51460 0.25151 0.51573 0.24608 0.50047 0.22781 0.50134 0.22392 0.51578 0.26101 0.51603 0.26162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C H H H H H H H H -0.488454 -0.007358 0.210003 0.291504 0.443379 -0.545573 -0.357595 -0.414192 -0.567514 -0.214943 -0.248089 -0.151976 0.326467 0.260259 0.233888 0.238189 0.271715 0.274737 0.223208 0.222347 0.00000 -2.70177951e-01 -4.39761492e-01 -7.64713132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6867 -1.1178 -1.9437 2.3450 -75.6917 -63.4561 -73.3497 -9.4076 -9.5096 0.0261 -4.8592 7.3764 -2.5172 -9.4076 -9.5096 0.0261 -75.6240 -25.6905 8.6523 -17.2636 -52.4674 -18.7254 11.6422 -7.4360 0.1964 -9.6694 -2742.6442 -495.5646 -161.6419 -308.0617 -74.0144 -149.5870 -44.8514 63.7962 -58.3924 -552.3544 -478.0331 -128.5187 -40.6527 2.3043 -47.2426 0 -494.6904281 8.906E-9 1.411E-4 -3.6127019,5.4841527,-1.8714508,-6.9943084,-7.0701399,0.0194027 C01 [X(C10H8N2)] -0.270178 -0.4397615 -0.7647131 @ 0.000410291 -0.000091317 0.000526830 -0.000084135 -0.000009336 0.000079101 -0.000243135 0.000038662 -0.000036326 0.000038196 -0.000147249 -0.000218590 -0.000367086 -0.000018540 -0.000370176 0.000093564 0.000108013 0.000232352 0.000138669 -0.000112848 -0.000007148 -0.000020438 0.000183198 -0.000055093 0.000071695 0.000048362 0.000121497 -0.000029465 -0.000001884 -0.000004804 0.000054417 -0.000037184 0.000004921 0.000122901 -0.000015948 -0.000178566 -0.000067655 -0.000033492 -0.000201120 0.000022317 0.000024717 0.000083169 0.000000798 -0.000029271 -0.000008100 0.000009545 0.000004158 0.000007516 -0.000023017 0.000010165 -0.000012075 -0.000179141 0.000091634 0.000029694 0.000024829 -0.000057103 -0.000006871 0.000026850 0.000045266 0.000013789 148.12040000000002 AuxInfo=1/0/N:11,10,8,7,9,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s4;s5;s7;s8s10;s2s9;s1;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000169731 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,10,8,7,9,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s4;s5;s7;s8s10;s2s9;s1;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9925.inp" -scrdir="/scratch/" chk=000169731-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000169731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000519 0.000143 0.012557 0.003880 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.631411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.1294723932 136 320 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,10,8,7,9,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s4;s5;s7;s8s10;s2s9;s1;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.684444 0.000000 1.401252 5.015766 0.000000 2.287256 5.623500 1.441217 0.000000 1.404988 3.547269 2.288778 2.291080 0.000000 2.280205 4.847265 2.324537 1.449288 1.393789 0.000000 2.554338 5.982359 1.412202 2.500724 3.674315 3.677928 0.000000 3.623476 7.010194 2.465617 1.420410 3.696590 2.641003 2.887242 0.000000 2.547000 2.670305 3.727636 3.778678 1.513599 2.627987 5.055260 5.159170 0.000000 3.766615 7.277157 2.410238 2.832100 4.646527 4.250185 1.409759 2.469705 6.123680 0.000000 4.177955 7.717685 2.798556 2.435270 4.655578 3.850798 2.472182 1.408149 6.166576 1.427110 0.000000 2.949234 1.192993 4.292570 4.706003 2.498106 3.785311 5.435817 6.111879 1.477506 6.662246 6.946096 0.000000 1.019441 3.190334 2.159432 3.272659 2.156708 3.256169 2.921204 4.553945 2.819518 4.283968 4.938457 2.735826 0.000000 3.330328 5.408071 3.381981 2.276322 2.214050 1.089086 4.689716 3.092441 3.002892 5.096496 4.453469 4.292830 4.269777 0.000000 2.900609 5.929144 2.196105 3.498572 4.224230 4.517717 1.095621 3.982850 5.438522 2.185342 3.468008 5.569138 2.881149 5.577754 0.000000 4.478470 7.661798 3.466980 2.191241 4.262327 2.985238 3.982780 1.095581 5.611982 3.463473 2.179961 6.693458 5.458687 3.046049 5.078369 0.000000 3.042874 3.181361 4.209225 4.288854 2.174717 3.183739 5.484811 5.635171 1.109767 6.560374 6.623101 2.099280 3.232551 3.492774 5.820588 6.072326 0.000000 3.416785 3.212505 4.420935 4.155671 2.148464 2.799267 5.804458 5.429534 1.104848 6.741150 6.585171 2.111920 3.815754 2.777711 6.302375 5.689175 1.774544 0.000000 4.697954 8.109354 3.408565 3.927601 5.683609 5.344174 2.168812 3.452241 7.135811 1.095716 2.184223 7.582157 5.077211 6.188989 2.510576 4.355406 7.551465 7.794276 0.000000 5.272657 8.794835 3.893962 3.431303 5.697960 4.786538 3.452524 2.171173 7.201783 2.181248 1.095657 8.017144 6.029380 5.250917 4.357873 2.508789 7.648268 7.559063 2.497220 0.000000 C10H8N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,10,8,7,9,12,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s4;s5;s7;s8s10;s2s9;s1;s6;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.7143626 0.5258786 0.4511432 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3683 LenP2D= 13180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.00D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -494.510009832481 -494.487030242984 0.022979589497 -494.614156868159 -0.127126625175 -494.653667865302 -0.039510997144 -494.684341561662 -0.030673696360 -494.690196506104 -0.005854944442 -494.690396612799 -0.000200106695 -494.690413474561 -0.000016861762 -494.690416528516 -0.000003053955 -494.690423371513 -0.000006842996 -494.690423374136 -0.000000002623 -494.690423458777 -0.000000084641 -494.690423478503 -0.000000019726 -494.690423489587 -0.000000011084 -494.690423490376 -0.000000000789 -494.690423490423 -0.000000000047 -494.690423490442 -0.000000000019 -494.690423490 17 4.921227503962e+02 -2.339514207731e+03 7.575715614508e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.18D-15 1.59D-09 XBig12= 3.81D+02 1.05D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.18D-15 1.59D-09 XBig12= 9.58D+01 2.27D+00. 60 vectors produced by pass 2 Test12= 6.18D-15 1.59D-09 XBig12= 5.94D-01 9.33D-02. 60 vectors produced by pass 3 Test12= 6.18D-15 1.59D-09 XBig12= 5.39D-04 3.41D-03. 45 vectors produced by pass 4 Test12= 6.18D-15 1.59D-09 XBig12= 1.50D-07 3.41D-05. 8 vectors produced by pass 5 Test12= 6.18D-15 1.59D-09 XBig12= 9.83D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 6.18D-15 1.59D-09 XBig12= 1.10D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.321 -0.075 117.531 4.311 -1.486 55.205 319.280 -13.506 258.135 12.176 -3.600 88.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT646.700S Thu Sep 7 13:26:17 2017 -14.05182 -14.03148 -9.97108 -9.96686 -9.96116 -9.94367 -9.91058 -9.90969 -9.90459 -9.90427 -9.90307 -9.90026 -0.90924 -0.85392 -0.76969 -0.74500 -0.71403 -0.66970 -0.64602 -0.56754 -0.54391 -0.53860 -0.49502 -0.47949 -0.44627 -0.43126 -0.42525 -0.39708 -0.38806 -0.37794 -0.37559 -0.36198 -0.32096 -0.31606 -0.31134 -0.30641 -0.30098 -0.29609 -0.25367 -0.20511 -0.18957 -0.05077 -0.03011 -0.02396 -0.01580 0.01358 0.04434 0.06571 0.10037 0.10733 0.11129 0.11659 0.13275 0.13479 0.13798 0.15512 0.17168 0.18078 0.19353 0.20034 0.20440 0.21816 0.23979 0.25086 0.26836 0.27594 0.27919 0.29868 0.30973 0.32301 0.32703 0.33982 0.34729 0.35842 0.35984 0.36842 0.37372 0.38141 0.38766 0.39388 0.40329 0.41146 0.42476 0.43545 0.44561 0.45732 0.47920 0.48707 0.50142 0.50995 0.54813 0.57397 0.58144 0.59984 0.60504 0.61549 0.63220 0.64939 0.68024 0.71110 0.72513 0.74680 0.78794 0.81865 0.84281 0.89922 0.90909 0.92445 0.95897 0.96429 0.97974 0.99766 1.03767 1.07700 1.08969 1.13610 1.16267 1.19050 1.27524 1.29580 1.30917 1.34792 1.44467 1.46930 22.28788 22.43770 22.50152 22.53557 22.57392 22.61528 22.63662 22.67745 22.73500 22.78017 31.46731 31.50180 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 N N C C C C C C C C C C H H H H H H H H -0.488475 -0.007386 0.210017 0.291500 0.443401 -0.545577 -0.357601 -0.414171 -0.567569 -0.214924 -0.248091 -0.151935 0.326480 0.260266 0.233886 0.238185 0.271707 0.274736 0.223207 0.222344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.161995 -0.007386 0.210017 0.291500 0.443401 -0.285311 -0.123715 -0.175987 -0.021126 0.008283 -0.025746 -0.151935 0.00000 -2.75251188e-01 6.11905409e-01 6.33234728e-01 1.72321451e+02 -7.47801363e-02 1.17530966e+02 4.31079904e+00 -1.48571873e+00 5.52053023e+01 -9.0042 -0.0006 -0.0005 -0.0001 4.3918 6.7086 25.1499 78.7400 145.8062 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 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