Gaussian 09 GINC-KIMIK2032 CBGUSER 000056812 EM64L-G09RevD.01 22-May-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 174.13779999999997 0 1 AuxInfo=1/0/N:14,13,12,10,9,8,7,4,6,5,11,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s1s5;s4;s6;s7s8;s4;s1s2s3;s7;s10;s12s13;s8;s9;s1;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11984.inp" -scrdir="/scratch/" chk=000056812.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 000056812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R22 R23 R24 R25 1 1 1 2 2 3 3 3 4 4 4 5 6 7 7 8 8 9 10 10 12 12 13 13 14 6 11 17 5 11 11 22 23 5 7 10 6 8 9 12 9 15 16 13 18 14 19 14 20 21 1.3717 1.3661 1.0112 1.379 1.3136 1.3513 1.015 1.0154 1.4184 1.4185 1.4073 1.3919 1.394 1.4049 1.4035 1.4 1.0844 1.0892 1.3939 1.0872 1.3973 1.088 1.394 1.0862 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 6 11 5 11 11 22 5 5 7 2 2 4 1 1 5 4 4 9 6 6 9 7 7 8 4 4 13 1 1 2 7 7 14 10 10 14 12 12 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 17 17 11 22 23 23 7 10 10 4 6 6 5 8 8 9 12 12 9 15 15 8 16 16 13 18 18 2 3 3 14 19 19 14 20 20 13 21 21 107.8228 126.084 126.0932 105.2312 121.5108 122.6916 115.7976 118.808 120.7523 120.4397 130.5169 110.5223 118.9608 104.5475 131.9518 123.5006 119.8175 118.4581 121.7244 117.067 121.7617 121.1713 121.8462 120.0268 118.1271 119.8513 121.0545 119.0941 111.8761 118.3109 129.8129 120.7439 120.5204 118.7357 120.1284 119.9448 119.9269 120.3786 119.7824 119.8389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 17 17 6 6 17 17 11 11 5 5 22 22 23 23 7 7 10 10 5 5 10 10 5 5 7 7 2 2 4 4 1 1 5 5 4 4 12 12 4 4 9 9 6 6 15 15 4 4 18 18 7 7 19 19 10 10 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 11 11 11 11 5 5 11 11 11 11 11 11 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 5 8 5 8 2 3 2 3 4 6 1 3 1 2 1 2 2 6 2 6 9 12 9 12 13 18 13 18 1 8 1 8 9 15 9 15 8 16 8 16 14 19 14 19 7 16 7 16 14 20 14 20 13 21 13 21 12 21 12 21 -0.0004 -179.9908 -179.9891 0.0206 -0.0037 -179.9518 179.985 0.0368 179.9832 -0.0064 0.0061 179.9466 179.9845 0.0472 -0.0515 -179.9888 -179.9933 -0.0045 0.0113 -179.9998 -0.0048 -179.9861 179.9906 0.0093 179.9906 0.0015 -0.0047 -179.9938 0.0042 179.9956 -179.9868 0.0046 179.9934 -0.0112 0.0046 180.0 0.0146 -179.994 179.9952 -0.0133 -0.0045 179.9943 -179.9854 0.0133 -0.0142 179.9941 179.9903 -0.0013 -0.0048 180.0 179.9846 -0.0107 -0.0049 -179.9906 179.9963 0.0106 0.0096 179.9953 -179.9952 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4915 LenP2D= 17329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.95D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01910 0.01927 0.01974 0.02004 0.02046 0.02056 0.02076 0.02082 0.02084 0.02102 0.02122 0.02130 0.02140 0.02145 0.02148 0.02169 0.02300 0.02336 0.02337 0.02407 0.11240 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16050 0.16212 0.21998 0.22438 0.22561 0.22826 0.24055 0.24467 0.24717 0.25232 0.28899 0.34910 0.35052 0.35143 0.35224 0.35268 0.35489 0.38045 0.39519 0.41469 0.42020 0.43321 0.43975 0.44634 0.45111 0.45147 0.45244 0.45581 0.45835 0.46024 0.46182 0.47347 0.49802 0.51978 0.56271 0.60416 RFO step: Lambda=-5.01326272D-06. 1 2 0.00075753 0.00000049 0.00000030 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.67098 2.65339 1.92296 2.66965 2.54548 2.60854 1.91898 1.91645 2.70565 2.74591 2.70117 2.68815 2.68147 2.72377 2.71053 2.64480 2.07019 2.07154 2.64257 2.06909 2.64182 2.07334 2.70476 2.07096 2.07108 1.86587 2.19919 2.21812 1.82868 2.04595 2.14549 2.09174 2.04361 2.14899 2.09059 2.24916 1.93531 2.09872 1.82995 2.30513 2.14811 2.10230 2.06314 2.11774 2.04571 2.12697 2.11050 2.12793 2.06488 2.09037 2.10121 2.06338 2.11860 1.96496 2.14338 2.17484 2.11298 2.07183 2.09837 2.09977 2.09589 2.08753 2.09868 2.09567 2.08883 0.00001 -3.14156 -3.14155 0.00007 -0.00001 -3.14158 3.14155 -0.00002 3.14159 0.00001 0.00000 3.14157 -3.14146 0.00016 -0.00052 3.14110 -3.14156 0.00002 0.00001 -3.14159 -0.00001 3.14158 -3.14159 0.00000 -3.14158 0.00001 0.00000 3.14158 -0.00001 3.14156 3.14159 -0.00002 3.14158 -0.00002 0.00001 -3.14159 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00001 -3.14158 3.14159 0.00000 -0.00051 -0.00123 0.00003 -0.00033 0.00004 -0.00017 0.00010 -0.00011 -0.00005 -0.00033 -0.00001 -0.00034 -0.00011 -0.00013 -0.00004 0.00005 -0.00009 -0.00007 0.00008 -0.00007 0.00008 -0.00009 -0.00013 -0.00008 -0.00008 -0.00001 -0.00009 0.00010 -0.00049 -0.00002 0.00012 -0.00010 0.00009 -0.00021 0.00013 0.00004 0.00009 -0.00013 -0.00001 -0.00019 0.00020 0.00002 0.00002 -0.00004 -0.00015 0.00006 0.00009 -0.00002 0.00015 -0.00013 -0.00011 0.00016 -0.00005 0.00042 -0.00004 -0.00038 -0.00005 0.00009 -0.00004 0.00001 0.00007 -0.00008 0.00000 0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00079 -0.00261 0.00003 -0.00028 0.00027 -0.00017 0.00023 -0.00031 -0.00016 -0.00078 0.00005 -0.00086 -0.00022 -0.00024 0.00002 0.00014 -0.00026 -0.00019 0.00008 -0.00016 0.00009 -0.00024 -0.00011 -0.00021 -0.00022 -0.00023 -0.00046 0.00069 -0.00153 -0.00080 0.00094 -0.00014 0.00024 -0.00066 0.00042 0.00004 0.00049 -0.00053 -0.00005 -0.00077 0.00082 0.00012 0.00006 -0.00019 -0.00059 0.00014 0.00045 -0.00006 0.00068 -0.00062 -0.00045 0.00065 -0.00020 0.00132 0.00039 -0.00171 -0.00022 0.00033 -0.00011 0.00014 0.00050 -0.00064 0.00005 0.00062 -0.00067 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00007 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00078 -0.00262 0.00003 -0.00027 0.00027 -0.00016 0.00023 -0.00031 -0.00016 -0.00078 0.00006 -0.00087 -0.00022 -0.00024 0.00002 0.00014 -0.00026 -0.00019 0.00008 -0.00016 0.00009 -0.00024 -0.00011 -0.00021 -0.00022 -0.00022 -0.00047 0.00069 -0.00153 -0.00082 0.00095 -0.00012 0.00024 -0.00066 0.00042 0.00004 0.00049 -0.00053 -0.00005 -0.00077 0.00082 0.00012 0.00007 -0.00019 -0.00059 0.00014 0.00045 -0.00006 0.00067 -0.00061 -0.00045 0.00064 -0.00019 0.00132 0.00041 -0.00172 -0.00022 0.00033 -0.00010 0.00014 0.00050 -0.00064 0.00005 0.00063 -0.00068 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00007 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 2.67020 2.65077 1.92300 2.66938 2.54575 2.60838 1.91921 1.91614 2.70549 2.74513 2.70122 2.68728 2.68124 2.72354 2.71054 2.64494 2.06993 2.07135 2.64265 2.06893 2.64191 2.07310 2.70465 2.07074 2.07086 1.86565 2.19873 2.21881 1.82715 2.04513 2.14644 2.09162 2.04384 2.14833 2.09101 2.24920 1.93580 2.09819 1.82990 2.30436 2.14893 2.10242 2.06321 2.11755 2.04512 2.12711 2.11096 2.12787 2.06555 2.08976 2.10076 2.06402 2.11841 1.96628 2.14379 2.17312 2.11276 2.07216 2.09827 2.09990 2.09639 2.08689 2.09873 2.09630 2.08815 0.00001 -3.14158 -3.14152 0.00007 0.00000 -3.14154 3.14153 -0.00001 3.14159 0.00001 -0.00001 3.14153 -3.14153 0.00012 -0.00053 3.14112 -3.14158 0.00000 0.00002 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14158 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001233 0.000160 0.004726 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.075727e-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 R22 R23 R24 R25 1 1 1 2 2 3 3 3 4 4 4 5 6 7 7 8 8 9 10 10 12 12 13 13 14 6 11 17 5 11 11 22 23 5 7 10 6 8 9 12 9 15 16 13 18 14 19 14 20 21 1.4134 1.4041 1.0176 1.4127 1.347 1.3804 1.0155 1.0141 1.4318 1.4531 1.4294 1.4225 1.419 1.4414 1.4343 1.3996 1.0955 1.0962 1.3984 1.0949 1.398 1.0972 1.4313 1.0959 1.096 -DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 6 11 5 11 11 22 5 5 7 2 2 4 1 1 5 4 4 9 6 6 9 7 7 8 4 4 13 1 1 2 7 7 14 10 10 14 12 12 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 17 17 11 22 23 23 7 10 10 4 6 6 5 8 8 9 12 12 9 15 15 8 16 16 13 18 18 2 3 3 14 19 19 14 20 20 13 21 21 106.9064 126.0044 127.0892 104.7757 117.2245 122.9276 119.848 117.0901 123.1281 119.7819 128.8671 110.8853 120.2476 104.8485 132.074 123.0775 120.4528 118.2095 121.3377 117.2104 121.8666 120.923 121.9216 118.309 119.7694 120.3904 118.223 121.3866 112.5841 122.8065 124.6094 121.065 118.707 120.228 120.3078 120.0857 119.6065 120.2455 120.0733 119.6812 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 17 17 6 6 17 17 11 11 5 5 22 22 23 23 7 7 10 10 5 5 10 10 5 5 7 7 2 2 4 4 1 1 5 5 4 4 12 12 4 4 9 9 6 6 15 15 4 4 18 18 7 7 19 19 10 10 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 6 6 6 6 11 11 11 11 5 5 11 11 11 11 11 11 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 5 8 5 8 2 3 2 3 4 6 1 3 1 2 1 2 2 6 2 6 9 12 9 12 13 18 13 18 1 8 1 8 9 15 9 15 8 16 8 16 14 19 14 19 7 16 7 16 14 20 14 20 13 21 13 21 12 21 12 0.0007 -179.9981 -179.9974 0.0038 -0.0005 -179.9992 179.9976 -0.0011 179.9997 0.0003 0.0001 179.9987 -179.9924 0.0091 -0.0299 179.9716 -179.9984 0.0009 0.0008 180.0001 -0.0004 179.9992 180.0003 -0.0001 -179.9991 0.0003 0.0001 -180.0005 -0.0006 179.9983 -180.0 -0.0011 179.9993 -0.001 0.0007 180.0003 0.0001 -180.0002 -179.9995 0.0002 0.0001 179.9998 179.9997 -0.0006 -0.0002 180.0 -179.9998 0.0004 -0.0003 -179.9998 180.0003 0.0008 -0.0003 -180.0007 -179.9999 -0.0003 0.0003 180.0007 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,9,8,7,4,6,5,11,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s1s5;s4;s6;s7s8;s4;s1s2s3;s7;s10;s12s13;s8;s9;s1;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.220180 0.000000 2.333036 2.413430 0.000000 3.531348 2.540712 4.844301 0.000000 2.185849 1.379043 3.473812 1.418408 0.000000 1.371659 2.277050 3.480886 2.420986 1.391893 0.000000 4.120721 3.773216 5.879455 1.418470 2.441920 2.776016 0.000000 2.526100 3.607858 4.804022 2.849199 2.454076 1.394001 2.451388 0.000000 3.718759 4.161975 5.843054 2.442844 2.800626 2.383150 1.404872 1.400020 0.000000 4.636165 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15904 0.83114 0.82915 0.69366 0.99970 0.98711 1.18369 0.15852 0.12564 0.47380 1.15958 0.83048 0.87173 0.71761 0.89863 1.13546 0.94797 -0.10675 0.28313 0.30515 1.15896 0.83148 0.81387 0.70597 0.95525 0.99319 1.23960 0.15258 0.20179 0.55634 1.17425 0.81373 0.75490 0.42689 0.92346 0.93558 0.79229 -0.12923 -0.18007 0.20751 1.17421 0.81379 0.75798 0.38888 0.93643 0.87140 0.83972 -0.04542 0.16659 0.23101 1.17420 0.81393 0.76000 0.26658 0.81491 0.97823 0.85973 -0.07610 -0.08391 0.20842 1.17426 0.81378 0.75841 0.38271 0.93744 0.92723 0.79152 -0.17196 -0.28528 0.20156 1.17429 0.81411 0.74383 0.52683 0.92831 0.92394 0.79720 0.10285 0.13286 0.26113 1.17432 0.81403 0.74834 0.54829 0.92122 0.93266 0.78266 0.17009 0.11800 0.25998 1.17433 0.81399 0.75255 0.54039 0.93582 0.94299 0.75391 0.10001 0.17839 0.23630 1.17426 0.81424 0.77897 0.15498 0.90178 0.83773 0.85585 0.02157 0.22692 0.16983 1.17434 0.81398 0.75165 0.54263 0.92682 0.94105 0.76429 0.08266 0.19966 0.25448 1.17437 0.81411 0.75355 0.51383 0.93138 0.93784 0.76017 0.00451 0.10894 0.25140 1.17437 0.81413 0.75378 0.51096 0.94282 0.92210 0.76430 0.15555 -0.03716 0.25020 0.52007 0.24991 0.51953 0.24298 0.49668 0.20589 0.51750 0.20986 0.52104 0.23777 0.52143 0.24901 0.52128 0.25209 0.48796 0.17287 0.49443 0.19420 5.1119 -2.0062 -0.0003 5.4914 -46.6637 -73.0766 -87.2660 -2.3592 -0.0010 -0.0011 22.3384 -4.0745 -18.2639 -2.3592 -0.0010 -0.0011 125.6669 -5.9103 0.0047 8.2941 4.9040 -0.0090 2.0154 0.3931 -0.0049 -0.0063 -1816.4095 -814.6604 -94.1807 50.7926 -0.0463 0.2441 -0.0064 0.0041 0.0034 -466.9102 -515.4604 -187.5412 -0.0220 -0.0146 -1.4509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,9,8,7,4,6,5,11,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s1s5;s4;s6;s7s8;s4;s1s2s3;s7;s10;s12s13;s8;s9;s1;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288815 0.000000 2.444842 2.414969 0.000000 3.613271 2.565983 4.894338 0.000000 2.247614 1.412719 3.530910 1.431767 0.000000 1.413421 2.334981 3.589167 2.474955 1.422506 0.000000 4.195881 3.822262 5.966670 1.453075 2.460941 2.810801 0.000000 2.588265 3.686148 4.950882 2.918570 2.498056 1.418972 2.483870 0.000000 3.781278 4.230748 5.964096 2.512358 2.835792 2.405921 1.441358 1.399568 0.000000 4.756869 3.100975 5.509069 1.429397 2.515964 3.803555 2.493574 4.347415 3.812963 0.000000 1.404113 1.347010 1.380382 3.590344 2.186515 2.263531 4.595734 3.664892 4.601139 4.377205 0.000000 5.626319 5.034704 7.297872 2.477738 3.767030 4.245144 1.434349 3.793697 2.507052 2.841163 5.946042 0.000000 6.024948 4.496349 6.906774 2.453785 3.782555 4.927710 2.859095 5.173624 4.300426 1.398389 5.755241 2.453317 0.000000 6.391562 5.305274 7.697317 2.843802 4.274438 5.106524 2.466000 4.949666 3.786698 2.454425 6.425383 1.397992 1.431296 0.000000 2.946847 4.537318 5.391540 4.014057 3.492529 2.203395 3.478944 1.095497 2.175938 5.442894 4.242324 4.681131 6.242097 5.923073 0.000000 4.723160 5.326316 6.995745 3.492238 3.931733 3.409036 2.185812 2.164250 1.096210 4.677201 5.648504 2.719643 4.920143 4.112974 2.506835 0.000000 1.017588 3.263662 2.787543 4.556260 3.236999 2.173528 4.971850 2.971368 4.317110 5.752731 2.174931 6.404281 6.993073 7.273101 2.952629 5.126859 0.000000 4.822960 2.783412 5.062641 2.173080 2.739702 4.153567 3.475317 4.979014 4.682277 1.094918 4.129997 3.935939 2.179263 3.457114 6.058980 5.626867 5.840548 0.000000 6.282308 5.978904 8.150553 3.470327 4.642140 4.870162 2.184705 4.120203 2.724266 3.938328 6.777515 1.097165 3.450747 2.168534 4.822913 2.475544 6.957035 5.033093 0.000000 6.921980 5.178403 7.540317 3.448398 4.677516 5.913414 3.954921 6.247488 5.396272 2.166325 6.495782 3.439996 1.095903 2.190771 7.323177 5.996647 7.913974 2.518041 4.348549 0.000000 7.477164 6.383333 8.782959 3.939714 5.370398 6.173923 3.458523 5.919645 4.670704 3.441490 7.519023 2.165889 2.191635 1.095968 6.841247 4.810720 8.345342 4.358756 2.499549 2.515411 0.000000 3.336043 2.618105 1.015483 5.183695 3.948429 4.312509 6.406445 5.718703 6.602068 5.543305 2.054070 7.651806 6.929332 7.876262 6.263916 7.669285 3.784588 4.913035 8.580172 7.430821 8.935934 0.000000 2.712420 3.333678 1.014141 5.700892 4.289266 4.052165 6.649398 5.300419 6.457425 6.432574 2.110888 8.029130 7.824579 8.535820 5.548291 7.429842 2.671682 6.045418 8.815326 8.501418 9.628953 1.756358 0.000000 1.5997038 0.4952273 0.3781590 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4901 LenP2D= 17204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.17D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.835860993613 -587.877312404709 -0.041451411096 -588.016844021124 -0.139531616416 -587.704201231826 0.312642789299 -588.032589504329 -0.328388272503 -588.064089208317 -0.031499703988 -588.064439222371 -0.000350014054 -588.064454923246 -0.000015700875 -588.064458797996 -0.000003874749 -588.064434957037 0.000023840959 -588.064434941410 0.000000015627 -588.064435172532 -0.000000231122 -588.064435239139 -0.000000066607 -588.064435247491 -0.000000008353 -588.064435247762 -0.000000000271 -588.064435247791 -0.000000000029 -588.064435247796 -0.000000000005 -588.064435248 17 5.862074087475e+02 -2.995222758327e+03 1.007893999942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01116972e+00 -7.89281392e-01 -1.30050765e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.023047882 -0.029519371 0.000015915 -0.009745141 0.042242775 0.000017895 0.032506894 0.022391742 0.000012350 0.013550789 0.021929078 -0.000000932 -0.020854375 -0.001194972 0.000014694 -0.006210162 -0.014102805 0.000012548 -0.002392272 -0.001610594 -0.000032329 -0.013741822 -0.010583964 -0.000009690 0.017182705 -0.026475514 0.000021019 -0.010722635 0.012829756 -0.000007016 0.012642946 -0.004909546 -0.000067795 -0.022583826 0.005552849 -0.000000168 0.010588168 0.018366465 -0.000003846 -0.012892254 -0.020544756 0.000022253 0.002480220 -0.007186969 -0.000001254 -0.004441022 -0.002723805 -0.000000577 0.003282563 -0.004688062 0.000001645 0.006619468 0.001399014 0.000007690 -0.001156142 -0.006251600 -0.000000577 -0.002829706 0.005996038 -0.000001069 -0.006532766 -0.000145675 -0.000008100 -0.005500162 0.001431643 0.000002766 -0.002299350 -0.002201729 0.000004580 0.042242775 0.011953347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -588.078416203287 -588.078477191761 -0.000060988474 -588.078460070219 0.000017121543 -588.078482579572 -0.000022509353 -588.078498728992 -0.000016149420 -588.078498680903 0.000000048089 -588.078498959808 -0.000000278905 -588.078498998959 -0.000000039151 -588.078499019045 -0.000000020086 -588.078499019288 -0.000000000243 -588.078499019365 -0.000000000078 -588.078499019366 0.000000000000 -588.078499019 12 5.851779988188e+02 -2.966280081324e+03 9.940645989059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 V V V V V V V V V V V V V V V -14.051006 -14.026931 -13.975580 -10.004331 -9.936408 -9.918336 -9.906818 -9.902983 -9.902381 -9.895375 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15911 0.83117 0.82432 0.72717 0.98168 0.96784 1.17954 0.16890 0.14094 0.48336 1.15973 0.83036 0.87913 0.75448 0.88155 1.10736 0.94096 -0.06787 0.29405 0.31931 1.15899 0.83148 0.81383 0.71521 0.94959 0.98595 1.23576 0.15814 0.20366 0.55826 1.17432 0.81379 0.75215 0.46846 0.91066 0.92120 0.78514 -0.14175 -0.19809 0.21361 1.17430 0.81384 0.75586 0.44188 0.92082 0.85837 0.82806 -0.04499 0.15419 0.23739 1.17430 0.81401 0.75681 0.31869 0.79036 0.95915 0.85344 -0.08305 -0.10049 0.21711 1.17435 0.81384 0.75345 0.45495 0.91912 0.90819 0.77834 -0.16152 -0.28344 0.21090 1.17433 0.81414 0.74447 0.53531 0.92093 0.91563 0.79436 0.09128 0.12160 0.26300 1.17436 0.81406 0.74860 0.55743 0.91739 0.91896 0.77936 0.16642 0.11988 0.26364 1.17437 0.81402 0.75241 0.54898 0.93152 0.93126 0.75313 0.10510 0.16975 0.23991 1.17437 0.81430 0.77845 0.18506 0.88377 0.81747 0.84092 0.02442 0.19808 0.18181 1.17438 0.81401 0.75188 0.55420 0.91435 0.93743 0.76005 0.08753 0.18722 0.25777 1.17441 0.81415 0.75318 0.52975 0.92181 0.92653 0.75595 0.00444 0.10870 0.25463 1.17441 0.81417 0.75308 0.52767 0.93480 0.91144 0.76057 0.14891 -0.03282 0.25375 0.51476 0.25931 0.51587 0.24994 0.49221 0.20864 0.51360 0.21774 0.51683 0.24749 0.51659 0.25944 0.51660 0.26161 0.48635 0.17154 0.49371 0.19355 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C C C H H H H H H H H H -0.464022 -0.099057 -0.610854 0.300502 -0.139700 0.299684 0.431813 -0.375037 -0.460087 -0.420429 0.101342 -0.438827 -0.243547 -0.245980 0.225927 0.234190 0.299150 0.268655 0.235681 0.223964 0.221785 0.342113 0.312734 0.00000 1.90835184e+00 -7.74072244e-01 3.76203261e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8505 -1.9675 0.0010 5.2344 -46.8735 -72.1091 -88.1671 -2.3546 0.0039 0.0010 22.1764 -3.0592 -19.1172 -2.3546 0.0039 0.0010 121.5648 -4.3962 0.0241 8.8697 4.7775 0.0280 1.1657 0.9608 0.0080 0.0062 -1871.0377 -843.6187 -96.0617 45.7588 0.1269 2.9752 0.0096 0.0395 0.0136 -479.0534 -532.9889 -196.6615 0.0250 0.0128 -0.9548 0 -588.078499 7.19E-9 3.041E-4 16.4876034,-2.2744446,-14.2131589,-1.7506119,0.0028758,0.000736 C01 [X(C11H9N3)] 1.9083518 -0.7740722 0.0003762 @ -0.000079868 0.001158600 0.000000350 -0.000153341 0.000365246 0.000000226 -0.000195284 -0.000258365 0.000000877 -0.000371714 -0.000545882 0.000001036 0.000633026 0.000027411 -0.000001693 -0.000041202 0.000391231 0.000000832 0.000298464 0.000272223 0.000000369 0.000313597 -0.000248053 -0.000000915 -0.000322245 0.000236005 0.000000119 0.000413619 0.000087258 0.000000805 -0.000407824 -0.001651196 0.000001680 0.000092481 -0.000245761 -0.000000712 -0.000120014 0.000001864 -0.000000835 -0.000073818 0.000093355 -0.000000295 -0.000029648 0.000087065 0.000000129 0.000146161 -0.000021704 -0.000000102 -0.000047853 -0.000090720 -0.000000572 -0.000120623 0.000004001 -0.000000309 -0.000003143 0.000111258 0.000000116 -0.000028705 -0.000097791 0.000000205 0.000084518 0.000080099 0.000000431 0.000044076 0.000091196 -0.000001412 -0.000030660 0.000152660 -0.000000330 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,9,8,7,4,6,5,11,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s1s5;s4;s6;s7s8;s4;s1s2s3;s7;s10;s12s13;s8;s9;s1;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000056812 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.13779999999997 0 1 AuxInfo=1/0/N:14,13,12,10,9,8,7,4,6,5,11,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s1s5;s4;s6;s7s8;s4;s1s2s3;s7;s10;s12s13;s8;s9;s1;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12362.inp" -scrdir="/scratch/" chk=000056812-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 000056812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001654 0.000304 0.004191 0.001159 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.785665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.9589921550 158 372 158 48 48 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 23 23 23 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 0 0 0 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,9,8,7,4,6,5,11,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s1s5;s4;s6;s7s8;s4;s1s2s3;s7;s10;s12s13;s8;s9;s1;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288816 0.000000 2.444842 2.414969 0.000000 3.613270 2.565982 4.894338 0.000000 2.247614 1.412719 3.530909 1.431767 0.000000 1.413420 2.334981 3.589167 2.474954 1.422506 0.000000 4.195881 3.822263 5.966670 1.453075 2.460942 2.810801 0.000000 2.588264 3.686148 4.950882 2.918569 2.498056 1.418973 2.483870 0.000000 3.781278 4.230749 5.964097 2.512358 2.835793 2.405922 1.441358 1.399567 0.000000 4.756869 3.100974 5.509069 1.429397 2.515964 3.803555 2.493574 4.347415 3.812964 0.000000 1.404113 1.347010 1.380382 3.590343 2.186515 2.263531 4.595735 3.664893 4.601139 4.377205 0.000000 5.626318 5.034704 7.297871 2.477738 3.767030 4.245144 1.434348 3.793697 2.507052 2.841163 5.946042 0.000000 6.024948 4.496349 6.906774 2.453786 3.782556 4.927711 2.859095 5.173624 4.300426 1.398389 5.755242 2.453317 0.000000 6.391561 5.305273 7.697316 2.843802 4.274438 5.106524 2.466000 4.949666 3.786698 2.454424 6.425383 1.397993 1.431295 0.000000 2.946846 4.537318 5.391540 4.014057 3.492529 2.203395 3.478944 1.095497 2.175937 5.442894 4.242324 4.681130 6.242097 5.923072 0.000000 4.723159 5.326316 6.995744 3.492238 3.931733 3.409036 2.185811 2.164249 1.096209 4.677201 5.648504 2.719644 4.920144 4.112974 2.506834 0.000000 1.017588 3.263663 2.787543 4.556259 3.236999 2.173528 4.971850 2.971368 4.317110 5.752732 2.174931 6.404280 6.993073 7.273101 2.952628 5.126858 0.000000 4.822959 2.783411 5.062641 2.173080 2.739702 4.153566 3.475318 4.979013 4.682277 1.094918 4.129997 3.935938 2.179263 3.457114 6.058979 5.626867 5.840547 0.000000 6.282308 5.978904 8.150553 3.470328 4.642141 4.870163 2.184705 4.120203 2.724266 3.938328 6.777516 1.097165 3.450747 2.168534 4.822912 2.475545 6.957035 5.033093 0.000000 6.921980 5.178402 7.540317 3.448399 4.677516 5.913414 3.954922 6.247487 5.396273 2.166325 6.495782 3.439996 1.095903 2.190771 7.323177 5.996647 7.913974 2.518042 4.348549 0.000000 7.477163 6.383333 8.782958 3.939714 5.370398 6.173923 3.458522 5.919645 4.670704 3.441490 7.519023 2.165889 2.191635 1.095968 6.841246 4.810720 8.345342 4.358756 2.499548 2.515411 0.000000 3.336043 2.618106 1.015483 5.183695 3.948429 4.312509 6.406445 5.718703 6.602068 5.543306 2.054070 7.651806 6.929332 7.876262 6.263916 7.669284 3.784588 4.913035 8.580172 7.430822 8.935934 0.000000 2.712420 3.333678 1.014141 5.700891 4.289265 4.052164 6.649398 5.300419 6.457425 6.432574 2.110888 8.029129 7.824579 8.535820 5.548290 7.429841 2.671683 6.045417 8.815326 8.501417 9.628953 1.756358 0.000000 C11H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,9,8,7,4,6,5,11,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:23NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s4;s1s5;s4;s6;s7s8;s4;s1s2s3;s7;s10;s12s13;s8;s9;s1;s10;s12;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5997036 0.4952273 0.3781590 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= 5253 NPrTT= 27349 LenC2= 4901 LenP2D= 17204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.17D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.864644294038 -587.885855483251 -0.021211189212 -588.025035380831 -0.139179897581 -588.040503985373 -0.015468604542 -588.075940487811 -0.035436502438 -588.078136333679 -0.002195845868 -588.078435777090 -0.000299443411 -588.078462440903 -0.000026663813 -588.078467226900 -0.000004785997 -588.078501239491 -0.000034012591 -588.078501330407 -0.000000090916 -588.078501453220 -0.000000122813 -588.078501518517 -0.000000065297 -588.078501526686 -0.000000008169 -588.078501526976 -0.000000000290 -588.078501527008 -0.000000000032 -588.078501527011 -0.000000000003 -588.078501527 17 5.851779977966e+02 -2.966280096742e+03 9.940646052638e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.33D-15 1.39D-09 XBig12= 6.76D+02 1.40D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.33D-15 1.39D-09 XBig12= 1.09D+02 1.57D+00. 69 vectors produced by pass 2 Test12= 7.33D-15 1.39D-09 XBig12= 8.59D-01 1.16D-01. 69 vectors produced by pass 3 Test12= 7.33D-15 1.39D-09 XBig12= 5.08D-04 2.37D-03. 55 vectors produced by pass 4 Test12= 7.33D-15 1.39D-09 XBig12= 6.54D-08 2.84D-05. 11 vectors produced by pass 5 Test12= 7.33D-15 1.39D-09 XBig12= 4.92D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.39D-09 XBig12= 1.69D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 344 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.349 -3.740 152.730 0.005 0.003 54.454 468.381 -11.513 347.236 0.012 0.009 80.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.600S 2017-05-22T10:28:46.000+02:00 -14.05101 -14.02693 -13.97558 -10.00433 -9.93641 -9.91834 -9.90682 -9.90298 -9.90238 -9.89538 -9.89252 -9.89190 -9.89157 -9.88779 -0.94070 -0.84251 -0.80307 -0.77406 -0.72941 -0.68085 -0.66054 -0.63732 -0.56867 -0.56452 -0.56051 -0.53192 -0.49951 -0.49653 -0.45471 -0.44619 -0.43264 -0.40522 -0.39961 -0.38644 -0.37072 -0.36098 -0.35550 -0.33225 -0.33058 -0.29358 -0.29329 -0.28392 -0.25971 -0.25393 -0.21575 -0.21103 -0.19667 -0.16144 -0.05184 -0.02534 0.00183 0.03080 0.03558 0.06475 0.07007 0.09197 0.11238 0.11960 0.13332 0.14356 0.15256 0.15603 0.16110 0.17269 0.17942 0.19326 0.20846 0.22324 0.23297 0.24586 0.25570 0.26233 0.26861 0.27236 0.29098 0.29402 0.31307 0.31918 0.33397 0.33525 0.34048 0.35343 0.35461 0.35630 0.37716 0.38395 0.38724 0.39018 0.40013 0.40921 0.41643 0.41874 0.43287 0.43317 0.44343 0.44426 0.44762 0.45440 0.46396 0.50466 0.50750 0.51170 0.52926 0.55897 0.56285 0.59587 0.60829 0.61309 0.62578 0.63397 0.65186 0.66029 0.68103 0.72023 0.72609 0.75005 0.76892 0.78699 0.79254 0.83567 0.84509 0.89745 0.90635 0.92498 0.94985 0.97015 0.97620 1.00905 1.01620 1.04055 1.07522 1.10939 1.13492 1.14741 1.17437 1.20547 1.22297 1.26353 1.31818 1.36617 1.41505 1.45270 1.47662 1.50312 22.27906 22.45623 22.49437 22.58843 22.59603 22.61280 22.68106 22.70467 22.74877 22.77616 22.81020 31.44569 31.49300 31.57532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C C C H H H H H H H H H -0.464027 -0.099052 -0.610855 0.300524 -0.139706 0.299666 0.431800 -0.375030 -0.460091 -0.420428 0.101349 -0.438819 -0.243548 -0.245983 0.225925 0.234188 0.299153 0.268655 0.235682 0.223964 0.221786 0.342113 0.312733 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N C C C C C C C C C C C -0.164875 -0.099052 0.043991 0.300524 -0.139706 0.299666 0.431800 -0.149104 -0.225903 -0.151773 0.101349 -0.203137 -0.019584 -0.024197 0.00000 -1.90035875e+00 7.93508325e-01 3.76030969e-04 2.29348661e+02 -3.73964332e+00 1.52730041e+02 4.59567248e-03 2.94677002e-03 5.44535801e+01 -5.7450 -0.0009 0.0003 0.0006 11.3099 12.5333 48.8969 98.0260 143.5840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.8226 98.0232 143.5815 185.8065 195.9119 274.7542 348.6859 349.5547 405.9813 414.9045 426.6585 494.4580 513.9602 525.6791 533.6261 572.3609 594.5931 651.9958 686.3240 704.0007 749.2425 753.5993 767.2751 804.7499 809.8726 868.2993 885.3043 935.0118 963.4611 966.7804 991.1294 1002.3934 1018.3326 1039.6710 1093.3059 1141.0141 1169.6927 1194.7132 1226.7141 1241.3267 1274.7779 1315.0543 1380.0684 1396.3928 1397.1653 1431.6351 1447.8107 1459.5047 1534.7464 1573.1399 1577.1240 1605.7430 1630.4232 1650.1371 3115.0758 3125.6098 3129.3719 3147.3820 3149.5177 3162.3531 3580.0349 3599.8696 3727.5950 1.1944 4.0694 4.6609 4.4130 4.0755 4.3951 4.6816 3.6370 6.1540 1.3982 2.0806 6.3455 3.4134 4.0281 1.2324 3.1310 5.9065 6.4171 6.3072 3.9682 6.2184 1.3012 5.7043 2.9479 1.5703 4.6027 1.6964 1.3540 3.2659 1.3946 1.3311 4.8458 2.2460 2.4125 2.2046 1.2773 1.0839 2.2563 1.5539 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