Gaussian 09 GINC-KIMIK2068 CBGUSER 000077981 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:10,11,13,12,9,6,8,4,5,7,2,3,1/E:(8,9)(11,12)/CRV:2.2,3.2,4.2,5.2,6.3,7.2,8.3,9.3,10.2,11.3,12.3,13.3/rA:21C3C3C3C3C3C3C2C2C2CC2C2C2HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;;s10;s9;s11s12;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16440.inp" -scrdir="/scratch/" chk=000077981.chk nprocshared=4 mem=3GB #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 000077981 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 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 0 0 0 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 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 2 3 3 4 4 5 5 6 7 8 9 10 10 10 10 11 12 2 3 7 4 14 5 15 6 16 6 17 18 8 9 12 11 19 20 21 13 13 1.395 1.395 1.429 1.3948 1.0874 1.3949 1.0874 1.3948 1.0861 1.395 1.0861 1.086 1.2026 1.3722 1.2002 1.4623 1.0942 1.0942 1.0942 1.2004 1.3723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 11 11 11 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 3 7 7 4 14 14 5 15 15 6 16 16 6 17 17 5 18 18 19 20 21 20 21 21 119.9942 120.0041 120.0017 120.0083 120.8654 119.1262 119.9975 120.8788 119.1237 119.996 120.0102 119.9938 119.9992 120.0128 119.988 120.0048 120.0042 119.9909 110.8367 110.8363 110.8357 108.0779 108.0686 108.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 7 8 10 9 11 1 7 8 10 9 11 7 8 9 11 12 13 7 8 9 11 12 13 8 9 12 13 13 12 8 9 12 13 13 12 14 14 14 21 14 21 14 14 14 21 14 21 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 179.9952 179.9959 180.0048 179.9933 179.9941 180.001 180.0091 180.0118 180.0 180.0008 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 3 3 7 7 2 2 7 7 2 2 2 3 3 3 1 1 14 14 1 1 15 15 2 2 16 16 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 4 14 4 14 5 15 5 15 19 20 21 19 20 21 6 16 6 16 6 17 6 17 5 18 5 18 4 18 4 18 0.0047 -179.9986 -179.9905 0.0061 0.0047 179.9999 180.0 -0.0048 -167.1627 72.824 -47.1681 12.8421 -107.1712 132.8366 -0.0095 180.0 179.9938 0.0033 -0.0095 179.9953 179.9953 0.0 0.0047 -179.9966 179.9953 -0.0061 0.0047 -179.9939 -180.0 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 3689 LenP2D= 12669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00988 0.01736 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02394 0.02455 0.02455 0.02456 0.03709 0.03828 0.04167 0.04702 0.04729 0.04731 0.08236 0.09801 0.15051 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.21977 0.22000 0.23269 0.25000 0.34281 0.34332 0.34334 0.35115 0.35120 0.35248 0.35265 0.35354 0.36514 0.38704 0.42052 0.42222 0.45308 0.46466 0.46478 0.47869 0.50547 0.51600 0.97313 1.03913 1.05039 RFO step: Lambda=-7.64386840D-06 EMin= 2.29997549D-03 1 2 0.00086800 0.00000071 0.00000055 0.00000011 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 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 2.69832 2.69831 2.70115 2.66445 2.06930 2.66444 2.06930 2.67588 2.07050 2.67589 2.07050 2.07084 2.35871 2.56718 2.36623 2.76810 2.09074 2.09083 2.09080 2.35219 2.57358 2.07605 2.10357 2.10356 2.09976 2.08159 2.10183 2.09976 2.08161 2.10182 2.10057 2.08815 2.09447 2.10057 2.08815 2.09446 2.08965 2.09678 2.09675 1.93867 1.93916 1.93892 1.88150 1.88158 1.88146 3.14161 3.14155 3.14168 3.14159 3.14174 3.14153 3.14159 3.14157 3.14165 3.14165 3.14155 3.14158 -0.00001 -3.14156 3.14156 0.00001 -0.00005 -3.14159 3.14157 0.00002 -2.91707 1.27176 -0.82278 0.22449 -1.86986 2.31879 0.00005 -3.14158 -3.14158 -0.00003 0.00006 -3.14156 -3.14158 -0.00002 -0.00004 3.14156 -3.14159 0.00001 -0.00002 3.14157 -3.14158 0.00001 0.00035 0.00035 -0.00108 -0.00079 -0.00011 -0.00079 -0.00011 -0.00037 -0.00013 -0.00037 -0.00013 -0.00025 0.00045 -0.00047 0.00086 -0.00039 -0.00012 -0.00012 -0.00012 0.00001 -0.00046 -0.00040 0.00020 0.00020 0.00008 -0.00033 0.00025 0.00008 -0.00034 0.00025 0.00010 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00004 -0.00002 -0.00002 0.00009 0.00009 0.00009 -0.00009 -0.00009 -0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00075 0.00075 -0.00142 -0.00052 0.00020 -0.00052 0.00020 0.00004 0.00020 0.00003 0.00020 0.00014 0.00099 -0.00211 0.00126 -0.00025 0.00041 0.00042 0.00042 0.00080 -0.00191 -0.00045 0.00023 0.00022 0.00006 -0.00123 0.00117 0.00007 -0.00124 0.00118 0.00024 -0.00032 0.00008 0.00024 -0.00032 0.00008 -0.00017 0.00008 0.00009 0.00016 0.00020 0.00019 -0.00020 -0.00019 -0.00019 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00007 0.00005 0.00005 0.00006 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00046 0.00047 -0.00162 -0.00133 -0.00048 -0.00132 -0.00048 -0.00083 -0.00051 -0.00084 -0.00051 -0.00085 -0.00015 0.00079 0.00008 -0.00095 -0.00067 -0.00068 -0.00068 -0.00045 0.00064 -0.00124 0.00062 0.00062 0.00051 -0.00134 0.00083 0.00052 -0.00135 0.00083 0.00011 0.00025 -0.00036 0.00011 0.00025 -0.00035 -0.00001 0.00000 0.00001 0.00048 0.00048 0.00046 -0.00050 -0.00049 -0.00051 0.00007 0.00029 -0.00018 0.00009 -0.00051 0.00033 0.00001 0.00003 -0.00002 -0.00006 0.00000 -0.00001 0.00001 -0.00003 0.00005 0.00001 0.00006 0.00000 0.00003 -0.00003 0.00027 0.00034 0.00042 0.00038 0.00046 0.00053 -0.00007 0.00000 -0.00003 0.00005 -0.00008 -0.00003 -0.00002 0.00003 0.00005 0.00005 -0.00002 -0.00003 0.00003 0.00003 -0.00003 -0.00002 0.00121 0.00122 -0.00304 -0.00184 -0.00028 -0.00184 -0.00028 -0.00079 -0.00030 -0.00080 -0.00030 -0.00071 0.00085 -0.00132 0.00134 -0.00120 -0.00026 -0.00026 -0.00027 0.00035 -0.00127 -0.00169 0.00084 0.00084 0.00058 -0.00257 0.00199 0.00058 -0.00259 0.00200 0.00036 -0.00007 -0.00028 0.00035 -0.00008 -0.00027 -0.00018 0.00007 0.00010 0.00065 0.00068 0.00065 -0.00070 -0.00068 -0.00071 0.00007 0.00028 -0.00017 0.00009 -0.00049 0.00031 0.00001 0.00002 -0.00002 -0.00007 -0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00000 0.00006 0.00000 0.00003 -0.00003 0.00033 0.00041 0.00047 0.00044 0.00052 0.00057 -0.00006 0.00000 -0.00002 0.00004 -0.00007 -0.00002 -0.00002 0.00003 0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00002 2.69953 2.69953 2.69811 2.66260 2.06902 2.66260 2.06902 2.67509 2.07020 2.67509 2.07020 2.07013 2.35955 2.56586 2.36757 2.76691 2.09048 2.09057 2.09053 2.35254 2.57232 2.07437 2.10441 2.10441 2.10034 2.07902 2.10382 2.10034 2.07902 2.10382 2.10092 2.08807 2.09419 2.10092 2.08808 2.09419 2.08948 2.09686 2.09685 1.93932 1.93984 1.93958 1.88080 1.88090 1.88076 3.14168 3.14182 3.14151 3.14168 3.14125 3.14184 3.14160 3.14159 3.14162 3.14158 3.14155 3.14157 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14159 3.14159 0.00000 -2.91674 1.27217 -0.82231 0.22493 -1.86934 2.31936 0.00000 -3.14158 3.14159 0.00001 -0.00001 -3.14159 3.14159 0.00001 0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001076 0.000247 0.002426 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.811786e-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 2 3 3 4 4 5 5 6 7 8 9 10 10 10 10 11 12 2 3 7 4 14 5 15 6 16 6 17 18 8 9 12 11 19 20 21 13 13 1.4279 1.4279 1.4294 1.41 1.095 1.41 1.095 1.416 1.0957 1.416 1.0957 1.0958 1.2482 1.3585 1.2522 1.4648 1.1064 1.1064 1.1064 1.2447 1.3619 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 11 11 11 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 3 7 7 4 14 14 5 15 15 6 16 16 6 17 17 5 18 18 19 20 21 20 21 21 118.9492 120.5256 120.5252 120.3077 119.2666 120.4258 120.3074 119.2674 120.4252 120.3536 119.6419 120.0045 120.3539 119.6424 120.0037 119.7282 120.1368 120.1349 111.0778 111.1059 111.0922 107.8022 107.8068 107.7999 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 7 8 10 9 11 1 7 8 10 9 7 8 9 11 12 13 7 8 9 11 12 8 9 12 13 13 12 8 9 12 13 13 14 14 14 21 14 21 14 14 14 21 14 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9975 180.0047 180.0001 180.0086 179.9964 179.9998 179.9986 180.0032 180.0036 179.9978 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 3 3 7 7 2 2 7 7 2 2 2 3 3 3 1 1 14 14 1 1 15 15 2 2 16 16 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 4 14 4 14 5 15 5 15 19 20 21 19 20 21 6 16 6 16 6 17 6 17 5 18 5 18 4 18 4 -0.0005 180.0018 -180.0017 0.0006 -0.0027 -179.9998 179.9984 0.0014 -167.136 72.8665 -47.1417 12.8624 -107.1351 132.8567 0.003 -179.9995 180.0007 -0.0018 0.0035 -179.9983 180.0006 -0.0012 -0.0022 -180.0021 180.0003 0.0003 -0.0011 -180.0011 180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:10,11,13,12,9,6,8,4,5,7,2,3,1/E:(8,9)(11,12)/CRV:2.2,3.2,4.2,5.2,6.3,7.2,8.3,9.3,10.2,11.3,12.3,13.3/rA:21C3C3C3C3C3C3C2C2C2CC2C2C2HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;;s10;s9;s11s12;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394995 0.000000 1.394959 2.416100 0.000000 2.416135 1.394800 2.789927 0.000000 2.416058 2.789731 1.394900 2.416100 0.000000 2.789800 2.415835 2.416098 1.394822 1.394982 0.000000 1.429000 2.445762 2.445700 3.722873 3.722835 4.218800 0.000000 2.631600 3.541561 3.541553 4.876009 4.876029 5.421400 1.202600 0.000000 4.003800 4.854067 4.854089 6.214714 6.214774 6.793600 2.574800 1.372200 0.000000 9.239000 10.009624 10.009808 11.395498 11.395729 12.028800 7.810000 6.607400 5.235200 0.000000 7.776700 8.559867 8.559980 9.942681 9.942843 10.566500 6.347700 5.145100 3.772900 1.462300 0.000000 5.204000 6.023886 6.023964 7.395673 7.395789 7.993800 3.775000 2.572400 1.200200 4.035000 2.572700 0.000000 6.576300 7.373444 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.17427 0.81389 0.75850 0.39610 0.89629 0.94725 0.80899 -0.08184 -0.28175 0.20884 1.17435 0.81397 0.75393 0.54578 0.93357 0.93874 0.75789 0.08704 0.17008 0.23212 1.17435 0.81397 0.75393 0.54583 0.93352 0.93876 0.75787 0.08704 0.17008 0.23213 1.17438 0.81412 0.75616 0.51004 0.92886 0.94248 0.75519 0.01150 0.09547 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-0.6861 0.5446 -22.5760 0.0131 -0.0131 12.1085 0.6868 -0.5471 0.0016 -4816.4666 -298.7069 -91.2410 0.0558 -0.1438 -5.1352 -0.0012 4.0924 0.0000 -1168.7059 -1270.1387 -77.6551 0.0128 -4.0805 5.1364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:10,11,13,12,9,6,8,4,5,7,2,3,1/E:(8,9)(11,12)/CRV:2.2,3.2,4.2,5.2,6.3,7.2,8.3,9.3,10.2,11.3,12.3,13.3/rA:21C3C3C3C3C3C3C2C2C2CC2C2C2HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;;s10;s9;s11s12;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427887 0.000000 1.427885 2.459974 0.000000 2.461468 1.409964 2.830743 0.000000 2.461460 2.830735 1.409960 2.449250 0.000000 2.846120 2.451720 2.451726 1.416016 1.416021 0.000000 1.429387 2.480999 2.480992 3.769092 3.769082 4.275507 0.000000 2.677561 3.618300 3.618275 4.966139 4.966115 5.523680 1.248174 0.000000 4.036053 4.917614 4.917609 6.291596 6.291587 6.882173 2.606666 1.358492 0.000000 9.359632 10.159713 10.159516 11.559975 11.559798 12.205752 7.930245 6.682071 5.323579 0.000000 7.894815 8.707462 8.707294 10.104578 10.104430 10.740935 6.465428 5.217254 3.858762 1.464817 0.000000 5.288208 6.137980 6.137944 7.523763 7.523730 8.134328 3.858821 2.610647 1.252155 4.071424 2.606607 0.000000 6.650089 7.477263 7.477139 8.870291 8.870182 9.496209 5.220703 3.972529 2.614036 2.709543 1.244726 1.361881 0.000000 2.183282 1.095025 3.450568 2.179645 3.925746 3.446001 2.703364 3.587424 4.739563 9.779354 8.357604 5.880112 7.163119 0.000000 2.183289 3.450574 1.095024 3.925754 2.179635 3.446002 2.703369 3.587396 4.739571 9.779007 8.357312 5.880064 7.162907 4.352632 0.000000 3.451977 2.171766 3.926406 1.095662 3.442951 2.181115 4.650039 5.782834 7.060092 12.235332 10.796957 8.260387 9.580993 2.506411 5.021415 0.000000 3.451973 3.926397 2.171767 3.442945 1.095662 2.181111 4.650034 5.782809 7.060090 12.235048 10.796723 8.260345 9.580826 5.021407 2.506405 4.349664 0.000000 3.941959 3.443849 3.443840 2.182682 2.182667 1.095839 5.371346 6.619520 7.978012 13.301591 11.836774 9.230167 10.592048 4.351050 4.351028 2.514105 2.514066 0.000000 9.811915 10.721175 10.487500 12.102381 11.896773 12.645763 8.391824 7.154793 5.813856 1.106369 2.129651 4.587016 3.274437 10.431983 10.002883 12.840741 12.494874 13.738229 0.000000 9.812519 10.570366 10.640704 11.969665 12.031545 12.646401 8.392404 7.155347 5.814352 1.106419 2.130037 4.587465 3.274867 10.155496 10.284657 12.617455 12.721561 13.738877 1.787936 0.000000 9.812276 10.523704 10.686373 11.928625 12.071755 12.646159 8.392159 7.155102 5.814109 1.106401 2.129854 4.587223 3.274663 10.069592 10.368307 12.548412 12.789196 13.738638 1.787974 1.787936 0.000000 5.3420356 0.1872905 0.1811555 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= 138 138 138 138 138 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 3670 LenP2D= 12550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.14D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -499.140703076533 -499.217760473500 -0.077057396967 -499.303908139837 -0.086147666337 -499.305120099850 -0.001211960013 -499.313467528321 -0.008347428471 -499.314627437999 -0.001159909678 -499.314765121019 -0.000137683019 -499.314767984485 -0.000002863466 -499.314771112998 -0.000003128514 -499.314702753541 0.000068359457 -499.314702610190 0.000000143351 -499.314702863622 -0.000000253432 -499.314702938963 -0.000000075341 -499.314702953264 -0.000000014301 -499.314702954061 -0.000000000797 -499.314702954141 -0.000000000080 -499.314702954167 -0.000000000026 -499.314702954164 0.000000000003 -499.314702954 18 4.973465657335e+02 -2.268332353447e+03 7.168311164989e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54969888e-01 2.19387180e-04 -1.07106446e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.029575130 0.000010007 0.000003287 -0.006144248 0.020250466 0.000005515 -0.006286154 -0.020269123 -0.000009650 -0.002657356 0.009732605 -0.000014074 -0.002640226 -0.009620017 0.000008272 -0.014571754 -0.000127130 0.000003629 -0.077912447 0.000009103 -0.000004649 0.088087570 -0.000002553 0.000006744 -0.099719447 -0.000002347 -0.000005005 -0.006798381 -0.000012088 -0.000021961 0.080561145 0.000003622 -0.000013323 0.097240676 -0.000001339 0.000004602 -0.085622671 -0.000004059 0.000000740 0.004902023 0.002860431 0.000000354 0.004899162 -0.002836577 0.000000403 -0.002851562 0.005573771 0.000003805 -0.002857639 -0.005589366 0.000000233 -0.006661755 0.000007410 -0.000000913 0.003136999 -0.006484516 -0.001465881 0.003174175 0.001965028 0.006377663 0.003146761 0.004536669 -0.004879793 0.099719447 0.028068443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.329510425119 -499.329607629595 -0.000097204475 -499.329498663454 0.000108966141 -499.329626492406 -0.000127828952 -499.329631481863 -0.000004989457 -499.329632303427 -0.000000821564 -499.329632616644 -0.000000313217 -499.329632628709 -0.000000012066 -499.329632629689 -0.000000000979 -499.329632629788 -0.000000000100 -499.329632629792 -0.000000000004 -499.329632629794 -0.000000000002 -499.329632630 12 4.964399009342e+02 -2.251010220350e+03 7.086653744841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.942958 -9.937382 -9.935587 -9.933825 -9.932089 -9.930482 -9.928630 -9.927748 -9.919361 -9.919342 -9.918142 -9.917313 -9.917256 -0.791173 -0.739830 -0.726018 -0.707904 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.17433 0.81395 0.75527 0.43826 0.88652 0.93225 0.80179 -0.08978 -0.26636 0.21539 1.17441 0.81400 0.75416 0.56362 0.92355 0.92600 0.75105 0.08327 0.16477 0.23815 1.17441 0.81400 0.75416 0.56362 0.92356 0.92599 0.75106 0.08329 0.16476 0.23815 1.17442 0.81416 0.75593 0.52348 0.91900 0.93407 0.75142 0.01261 0.08895 0.24471 1.17442 0.81416 0.75593 0.52348 0.91899 0.93407 0.75141 0.01258 0.08898 0.24471 1.17443 0.81416 0.75647 0.53658 0.94135 0.90924 0.74634 0.14619 -0.02742 0.24170 1.17446 0.81374 0.75615 0.35870 0.96214 0.79349 0.79312 -0.05529 0.23636 0.20914 1.17434 0.81394 0.74680 0.25749 0.95475 0.82581 0.83018 0.05026 0.20609 0.18171 1.17435 0.81396 0.74762 0.26462 0.95516 0.82288 0.82173 -0.00023 0.19147 0.19629 1.17416 0.81439 0.72604 0.71442 0.85287 0.94748 0.94742 0.14771 0.21583 0.21597 1.17453 0.81390 0.75554 0.35209 0.94989 0.77937 0.78062 -0.04725 0.20228 0.20131 1.17435 0.81395 0.74824 0.28424 0.95606 0.81797 0.82019 0.02711 0.19133 0.19492 1.17433 0.81393 0.74401 0.25135 0.94933 0.83593 0.83514 0.06026 0.18136 0.18192 0.51403 0.23454 0.51403 0.23454 0.51528 0.25305 0.51528 0.25305 0.51523 0.25222 0.50242 0.24052 0.50241 0.24059 0.50242 0.24056 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 C C C C C C C C H H H H H H H H 0.338391 -0.392984 -0.392987 -0.218735 -0.218730 -0.239055 -0.042004 -0.041356 0.012155 -0.756310 0.037714 -0.028360 -0.027561 0.251438 0.251437 0.231663 0.231662 0.232542 0.257059 0.257000 0.257022 0.00000 1.94813665e-01 -2.79798078e-04 -1.18079382e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4952 -0.0007 -0.0003 0.4952 -32.1590 -68.9306 -79.0098 -0.0036 -0.0025 -0.0008 27.8741 -8.8974 -18.9767 -0.0036 -0.0025 -0.0008 178.8929 -0.7403 0.5647 -24.1629 -0.0328 -0.0168 12.5172 0.6982 -0.5657 0.0024 -4790.7722 -306.8969 -93.5170 -0.1956 -0.1098 -5.4258 0.0051 4.3109 0.0096 -1207.6299 -1318.2545 -80.0130 -0.0117 -4.2832 5.3637 0 -499.3296326 2.609E-9 5.307E-4 20.7237252,-6.615021,-14.1087042,-0.0026922,-0.0018624,-0.0005849 C01 [X(C13H8)] 0.1948137 -0.0002798 -0.0001181 @ 0.002081443 0.000000653 -0.000002476 -0.001484558 0.000451285 -0.000003780 -0.001485686 -0.000453260 0.000005414 0.000597334 -0.000324513 0.000004470 0.000593205 0.000327448 -0.000003552 0.000051493 -0.000004095 -0.000000264 -0.001525281 -0.000000488 0.000000341 0.000918161 0.000006561 0.000001333 -0.001324292 -0.000003636 -0.000001853 -0.000510429 -0.000000477 -0.000002353 0.000405453 0.000002882 0.000002022 0.001320023 -0.000007769 0.000002190 -0.000478074 0.000005405 -0.000004028 0.000188001 -0.000238452 0.000000926 0.000189371 0.000238965 -0.000000710 0.000046291 -0.000118604 -0.000000637 0.000046976 0.000118144 0.000000251 0.000251655 0.000001699 -0.000000206 0.000039302 0.000140167 0.000031831 0.000041258 -0.000043562 -0.000138792 0.000038354 -0.000098352 0.000109873 156.13909999999998 AuxInfo=1/0/N:10,11,13,12,9,6,8,4,5,7,2,3,1/E:(8,9)(11,12)/CRV:2.2,3.2,4.2,5.2,6.3,7.2,8.3,9.3,10.2,11.3,12.3,13.3/rA:21C3C3C3C3C3C3C2C2C2CC2C2C2HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;;s10;s9;s11s12;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000077981 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C13H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:10,11,13,12,9,6,8,4,5,7,2,3,1/E:(8,9)(11,12)/CRV:2.2,3.2,4.2,5.2,6.3,7.2,8.3,9.3,10.2,11.3,12.3,13.3/rA:21C3C3C3C3C3C3C2C2C2CC2C2C2HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;;s10;s9;s11s12;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24575.inp" -scrdir="/scratch/" chk=000077981-Freq.chk nprocshared=8 mem=31GB #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 000077981 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 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 0 0 0 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 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| 0.002081 0.000531 0.013509 0.003324 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.722419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.5752984526 146 344 146 43 43 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 21 21 21 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 0 156.13909999999998 AuxInfo=1/0/N:10,11,13,12,9,6,8,4,5,7,2,3,1/E:(8,9)(11,12)/CRV:2.2,3.2,4.2,5.2,6.3,7.2,8.3,9.3,10.2,11.3,12.3,13.3/rA:21C3C3C3C3C3C3C2C2C2CC2C2C2HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;;s10;s9;s11s12;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427887 0.000000 1.427886 2.459974 0.000000 2.461468 1.409964 2.830744 0.000000 2.461460 2.830735 1.409960 2.449251 0.000000 2.846120 2.451720 2.451726 1.416016 1.416021 0.000000 1.429387 2.480999 2.480993 3.769093 3.769082 4.275507 0.000000 2.677560 3.618300 3.618275 4.966138 4.966115 5.523680 1.248173 0.000000 4.036053 4.917614 4.917609 6.291596 6.291587 6.882173 2.606666 1.358493 0.000000 9.359632 10.159714 10.159516 11.559975 11.559798 12.205752 7.930245 6.682072 5.323579 0.000000 7.894815 8.707462 8.707295 10.104578 10.104430 10.740935 6.465428 5.217255 3.858762 1.464817 0.000000 5.288208 6.137980 6.137945 7.523763 7.523730 8.134328 3.858821 2.610648 1.252155 4.071424 2.606607 0.000000 6.650089 7.477263 7.477139 8.870291 8.870182 9.496209 5.220702 3.972529 2.614036 2.709543 1.244726 1.361881 0.000000 2.183282 1.095025 3.450569 2.179645 3.925747 3.446002 2.703365 3.587423 4.739563 9.779354 8.357604 5.880112 7.163119 0.000000 2.183289 3.450573 1.095024 3.925754 2.179634 3.446002 2.703369 3.587396 4.739571 9.779007 8.357312 5.880064 7.162906 4.352632 0.000000 3.451977 2.171766 3.926406 1.095662 3.442952 2.181114 4.650040 5.782833 7.060092 12.235332 10.796957 8.260387 9.580992 2.506412 5.021415 0.000000 3.451974 3.926397 2.171767 3.442945 1.095662 2.181111 4.650034 5.782809 7.060090 12.235049 10.796724 8.260346 9.580826 5.021408 2.506405 4.349664 0.000000 3.941959 3.443849 3.443840 2.182682 2.182667 1.095839 5.371346 6.619519 7.978012 13.301591 11.836774 9.230167 10.592048 4.351050 4.351028 2.514105 2.514066 0.000000 9.811914 10.721175 10.487500 12.102380 11.896772 12.645763 8.391823 7.154793 5.813855 1.106369 2.129650 4.587015 3.274436 10.431982 10.002883 12.840741 12.494874 13.738229 0.000000 9.812518 10.570365 10.640704 11.969665 12.031545 12.646400 8.392403 7.155347 5.814351 1.106419 2.130036 4.587464 3.274866 10.155495 10.284657 12.617454 12.721561 13.738876 1.787935 0.000000 9.812275 10.523704 10.686373 11.928625 12.071755 12.646159 8.392158 7.155103 5.814108 1.106401 2.129854 4.587222 3.274663 10.069591 10.368307 12.548412 12.789196 13.738637 1.787973 1.787936 0.000000 C13H8 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 0 156.13909999999998 AuxInfo=1/0/N:10,11,13,12,9,6,8,4,5,7,2,3,1/E:(8,9)(11,12)/CRV:2.2,3.2,4.2,5.2,6.3,7.2,8.3,9.3,10.2,11.3,12.3,13.3/rA:21C3C3C3C3C3C3C2C2C2CC2C2C2HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;;s10;s9;s11s12;s2;s3;s4;s5;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 5.3420339 0.1872905 0.1811555 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= 4465 NPrTT= 23302 LenC2= 3670 LenP2D= 12550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.14D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -499.176884137535 -499.240316366380 -0.063432228845 -499.302869133608 -0.062552767228 -499.024158629957 0.278710503651 -499.295271933004 -0.271113303048 -499.329371844508 -0.034099911504 -499.329615033765 -0.000243189257 -499.329662079438 -0.000047045673 -499.329669168891 -0.000007089453 -499.329669594357 -0.000000425466 -499.329632389856 0.000037204501 -499.329632149048 0.000000240808 -499.329632536771 -0.000000387723 -499.329632534388 0.000000002383 -499.329632625918 -0.000000091529 -499.329632629644 -0.000000003726 -499.329632629826 -0.000000000182 -499.329632629859 -0.000000000033 -499.329632629863 -0.000000000004 -499.329632630 19 4.964399008461e+02 -2.251010189402e+03 7.086653574731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 4160749568 MDV= 4103082199 LenX= 4103082199 LenY= 4103060442 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= 10731 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= 21. Will process 22 centers per pass. 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. MDV= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177209. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 6.71D-15 1.52D-09 XBig12= 2.38D+03 3.98D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.71D-15 1.52D-09 XBig12= 1.60D+03 1.09D+01. 63 vectors produced by pass 2 Test12= 6.71D-15 1.52D-09 XBig12= 9.03D+00 4.06D-01. 62 vectors produced by pass 3 Test12= 6.71D-15 1.52D-09 XBig12= 3.08D-03 6.98D-03. 46 vectors produced by pass 4 Test12= 6.71D-15 1.52D-09 XBig12= 1.97D-06 2.11D-04. 13 vectors produced by pass 5 Test12= 6.71D-15 1.52D-09 XBig12= 2.26D-10 1.98D-06. 2 vectors produced by pass 6 Test12= 6.71D-15 1.52D-09 XBig12= 4.89D-14 3.62D-08. 1 vectors produced by pass 7 Test12= 6.71D-15 1.52D-09 XBig12= 1.40D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.680 0.126 99.043 -0.098 0.003 55.060 1151.088 0.400 186.057 -0.314 0.008 76.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT403.100S 2017-06-13T15:24:19.000+02:00 -9.94296 -9.93738 -9.93559 -9.93382 -9.93209 -9.93048 -9.92863 -9.92775 -9.91936 -9.91934 -9.91814 -9.91731 -9.91726 -0.79117 -0.73983 -0.72602 -0.70790 -0.68599 -0.67902 -0.64681 -0.59008 -0.55754 -0.55611 -0.51391 -0.48569 -0.43748 -0.42621 -0.41560 -0.39636 -0.39632 -0.39543 -0.38412 -0.34842 -0.32564 -0.32402 -0.32271 -0.31345 -0.28508 -0.27230 -0.24474 -0.23744 -0.20319 -0.19327 -0.09127 -0.07474 -0.04742 -0.03094 0.03950 0.04936 0.06214 0.08893 0.10052 0.11579 0.12042 0.12855 0.13269 0.13849 0.14557 0.15693 0.15841 0.16157 0.16181 0.18580 0.19549 0.19986 0.20507 0.20716 0.23219 0.23334 0.23345 0.24508 0.25313 0.25618 0.27306 0.27606 0.30108 0.30224 0.30385 0.30895 0.32544 0.34004 0.34453 0.34915 0.35993 0.36647 0.37929 0.38496 0.38630 0.39930 0.42888 0.42922 0.43694 0.47152 0.47603 0.48149 0.50389 0.50656 0.52734 0.57477 0.58928 0.59482 0.60137 0.60721 0.64246 0.66850 0.69853 0.70883 0.71520 0.71896 0.80320 0.81294 0.84707 0.85768 0.90004 0.91130 0.92199 0.92443 0.94197 1.03046 1.03094 1.03758 1.07184 1.08803 1.09532 1.11401 1.14528 1.16223 1.21694 1.24321 1.29151 1.30840 1.33421 1.46597 22.21144 22.39739 22.45755 22.53530 22.54034 22.58336 22.61655 22.66476 22.66757 22.75660 22.79275 22.85580 22.86606 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 C C C C C C C C H H H H H H H H 0.338390 -0.392984 -0.392987 -0.218735 -0.218731 -0.239055 -0.042004 -0.041356 0.012154 -0.756310 0.037713 -0.028359 -0.027561 0.251437 0.251437 0.231663 0.231662 0.232542 0.257059 0.257000 0.257022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.338390 -0.141546 -0.141550 0.012928 0.012931 -0.006512 -0.042004 -0.041356 0.012154 0.014771 0.037713 -0.028359 -0.027561 0.00000 -1.94812008e-01 2.81372153e-04 -1.18889303e-04 4.67680012e+02 1.25708410e-01 9.90425125e+01 -9.84108912e-02 3.15063151e-03 5.50596332e+01 -3.2717 -0.0003 0.0003 0.0008 3.5070 16.8308 31.4950 38.2495 46.7984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4767 38.2484 46.0993 91.6754 100.0733 186.0763 195.0243 278.4633 287.9164 313.1787 360.5496 400.5018 436.4152 456.2008 494.1124 501.0141 519.4330 543.5859 559.4808 616.6678 694.4242 735.6563 772.5345 851.5086 928.7143 961.1435 980.9976 985.2086 999.7109 1022.0001 1022.6440 1025.4549 1078.4304 1174.1308 1186.6331 1202.4736 1311.4236 1366.5187 1392.8477 1406.2636 1430.7079 1453.5669 1453.8603 1487.9114 1569.2959 1601.0395 2118.0687 2230.5178 2259.7345 2967.0248 3055.9744 3056.5332 3127.7127 3137.4006 3149.6307 3159.4719 3169.5367 4.9437 5.3184 1.0336 5.0890 5.1332 5.2451 5.5997 6.4548 5.1612 5.6569 6.1182 2.8292 8.9079 7.7642 9.6735 8.7830 10.0301 4.3886 6.7655 6.6163 1.8589 5.9035 1.7269 1.2471 1.4280 6.6110 1.3837 6.3604 1.3256 1.3840 1.3865 2.0967 1.6183 1.0571 1.1658 3.9884 1.4110 5.2354 1.5300 2.4423 2.3407 1.0408 1.0408 2.9195 5.5548 5.9646 11.8940 11.9891 11.8328 1.0347 1.0982 1.0982 1.0850 1.0883 1.0930 1.0969 1.1015 0.0029 0.0046 0.0013 0.0252 0.0303 0.1070 0.1255 0.2949 0.2521 0.3269 0.4686 0.2674 0.9996 0.9520 1.3915 1.2990 1.5945 0.7640 1.2477 1.4824 0.5281 1.8824 0.6072 0.5327 0.7257 3.5983 0.7846 3.6374 0.7806 0.8517 0.8543 1.2990 1.1089 0.8586 0.9672 3.3978 1.4297 5.7601 1.7489 2.8457 2.8229 1.2956 1.2962 3.8081 8.0598 9.0082 31.4382 35.1439 35.6002 5.3668 6.0428 6.0448 6.2535 6.3114 6.3885 6.4513 6.5198 1.9598 2.5736 0.0002 1.3666 0.6988 2.2141 1.8915 0.5373 3.0052 3.3951 0.1125 0.0001 0.0041 2.0034 0.5846 0.7095 0.2836 9.1027 17.9225 0.0573 45.3959 0.0814 69.8283 0.0000 6.0030 0.5817 0.0000 0.4972 0.2166 5.8216 6.0983 10.7493 8.1467 0.0004 0.8873 3.0871 0.0730 0.0002 4.4635 0.1401 8.3056 14.8129 14.8624 24.0697 1.4740 10.8053 2.0402 0.0033 41.9392 46.5777 9.4537 9.3751 1.8201 4.0048 20.5348 27.3084 28.5041 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 -0.10 0.00 0.12 -0.03 0.00 -0.12 -0.03 0.00 0.12 0.11 0.00 -0.12 0.11 0.00 0.00 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