Gaussian 09 GINC-KIMIK2030 CBGUSER 000139904 EM64L-G09RevD.01 15-Jul-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 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20555.inp" -scrdir="/scratch/" chk=000139904.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 000139904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 2 3 9 4 10 5 11 6 12 7 13 8 14 15 16 17 18 19 20 1.3416 1.4461 1.0878 1.4462 1.0878 1.3411 1.0873 1.3412 1.0872 1.4936 1.0874 1.4935 1.0874 1.0942 1.0946 1.0942 1.0943 1.0943 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 7 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 9 4 10 10 5 11 11 6 12 12 7 13 13 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 123.0193 119.9606 117.0201 123.0033 119.9711 117.0255 123.1577 117.3265 119.5158 123.163 117.3216 119.5154 123.6942 120.0694 116.2364 123.664 120.0798 116.2562 109.8882 112.3123 109.891 108.1555 108.3279 108.1607 109.8887 109.8863 112.3165 108.3333 108.1579 108.1531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 9 2 2 9 9 1 1 10 10 1 1 11 11 2 2 12 12 3 3 3 13 13 13 4 4 4 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 10 4 10 5 11 5 11 6 12 6 12 7 13 7 13 8 14 8 14 15 16 17 15 16 17 18 19 20 18 19 20 179.9575 -0.0101 -0.0203 -179.9878 179.9948 -0.0197 -0.0268 179.9586 -179.9949 -0.0277 -0.0265 179.9408 179.9684 -0.009 -0.0168 -179.9941 179.9405 -0.0215 -0.0261 -179.9881 120.448 0.0079 -120.4408 -59.5738 179.9861 59.5374 120.4507 -120.4342 0.0044 -59.586 59.5292 179.9677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 120 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= 2628 NPrTT= 13084 LenC2= 2442 LenP2D= 8590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.17D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00851 0.00852 0.01478 0.01479 0.01678 0.01678 0.02183 0.02184 0.02186 0.02187 0.02862 0.02867 0.02867 0.07163 0.07163 0.07222 0.07287 0.14070 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16232 0.22000 0.22000 0.22000 0.22000 0.22003 0.23718 0.32261 0.33064 0.34134 0.34291 0.34324 0.34325 0.34327 0.34383 0.35066 0.35085 0.35114 0.35121 0.35137 0.35560 0.37562 0.38758 0.56855 0.56947 0.60467 RFO step: Lambda=-1.39520943D-05 EMin= 8.51125002D-03 1 2 3 0.00155904 0.00000145 0.00000000 0.00000149 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.60151 2.75361 2.08154 2.75362 2.08154 2.58856 2.08137 2.58856 2.08137 2.85341 2.08182 2.85343 2.08181 2.09427 2.08734 2.09427 2.09427 2.09427 2.08734 2.17030 2.07510 2.03778 2.17025 2.07514 2.03780 2.17096 2.03770 2.07453 2.17098 2.03768 2.07452 2.18364 2.06961 2.02994 2.18358 2.06963 2.02998 1.94060 1.94682 1.94057 1.88593 1.86058 1.88595 1.94063 1.94057 1.94679 1.86057 1.88594 1.88594 3.14155 -0.00002 -0.00003 3.14159 3.14151 -0.00009 -0.00010 3.14149 3.14150 -0.00010 -0.00012 3.14147 3.14156 -0.00001 -0.00003 3.14159 3.14154 -0.00002 -0.00005 3.14158 2.10643 -0.00005 -2.10653 -1.03519 3.14152 1.03504 2.10639 -2.10655 -0.00010 -1.03524 1.03500 3.14146 0.00029 -0.00077 -0.00012 -0.00077 -0.00011 0.00018 -0.00010 0.00018 -0.00010 -0.00056 -0.00008 -0.00057 -0.00008 0.00005 -0.00013 0.00005 0.00005 0.00005 -0.00013 0.00010 -0.00038 0.00028 0.00010 -0.00038 0.00028 0.00013 0.00010 -0.00022 0.00012 0.00010 -0.00022 0.00002 -0.00038 0.00036 0.00003 -0.00038 0.00035 0.00019 -0.00005 0.00020 -0.00005 -0.00026 -0.00005 0.00019 0.00020 -0.00005 -0.00026 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00030 -0.00134 0.00038 -0.00134 0.00038 -0.00037 0.00038 -0.00037 0.00038 -0.00099 0.00035 -0.00099 0.00036 0.00018 0.00026 0.00018 0.00018 0.00018 0.00026 -0.00067 -0.00023 0.00090 -0.00066 -0.00024 0.00090 -0.00067 0.00060 0.00006 -0.00067 0.00061 0.00006 -0.00051 -0.00040 0.00091 -0.00050 -0.00041 0.00090 -0.00020 0.00006 -0.00020 0.00032 -0.00028 0.00032 -0.00021 -0.00020 0.00006 -0.00028 0.00032 0.00032 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00031 0.00000 -0.00031 0.00032 0.00001 -0.00030 0.00030 -0.00032 0.00000 0.00032 -0.00030 0.00002 0.00100 -0.00129 -0.00056 -0.00129 -0.00055 0.00078 -0.00051 0.00078 -0.00051 -0.00118 -0.00042 -0.00118 -0.00041 0.00011 -0.00057 0.00011 0.00011 0.00011 -0.00057 0.00101 -0.00245 0.00144 0.00104 -0.00247 0.00143 0.00115 0.00036 -0.00151 0.00114 0.00037 -0.00151 0.00052 -0.00245 0.00193 0.00055 -0.00246 0.00191 0.00146 -0.00024 0.00148 -0.00037 -0.00212 -0.00038 0.00144 0.00148 -0.00022 -0.00212 -0.00037 -0.00037 0.00002 0.00002 0.00002 0.00002 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00007 0.00006 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00004 0.00002 0.00038 0.00001 -0.00036 0.00039 0.00002 -0.00035 0.00039 -0.00036 0.00003 0.00041 -0.00035 0.00004 0.00070 -0.00262 -0.00018 -0.00263 -0.00017 0.00041 -0.00013 0.00041 -0.00012 -0.00217 -0.00007 -0.00217 -0.00006 0.00029 -0.00030 0.00029 0.00029 0.00029 -0.00030 0.00034 -0.00268 0.00235 0.00037 -0.00271 0.00234 0.00049 0.00096 -0.00145 0.00047 0.00098 -0.00145 0.00001 -0.00285 0.00284 0.00005 -0.00286 0.00281 0.00125 -0.00018 0.00128 -0.00005 -0.00240 -0.00006 0.00123 0.00128 -0.00016 -0.00240 -0.00005 -0.00005 0.00005 0.00002 0.00004 0.00002 0.00007 0.00007 0.00008 0.00008 0.00007 0.00008 0.00010 0.00010 0.00004 0.00001 0.00003 0.00001 0.00006 0.00003 0.00006 0.00002 0.00068 0.00000 -0.00068 0.00071 0.00003 -0.00065 0.00069 -0.00068 0.00003 0.00073 -0.00064 0.00006 2.60220 2.75098 2.08137 2.75099 2.08136 2.58897 2.08125 2.58897 2.08125 2.85125 2.08175 2.85125 2.08175 2.09456 2.08704 2.09456 2.09456 2.09456 2.08704 2.17064 2.07242 2.04013 2.17062 2.07243 2.04013 2.17144 2.03867 2.07307 2.17146 2.03866 2.07307 2.18365 2.06676 2.03278 2.18363 2.06676 2.03279 1.94185 1.94663 1.94185 1.88589 1.85818 1.88589 1.94186 1.94185 1.94662 1.85818 1.88589 1.88589 -3.14159 0.00001 0.00001 -3.14158 3.14157 -0.00002 -0.00002 3.14157 3.14157 -0.00002 -0.00002 3.14157 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 2.10711 -0.00005 -2.10721 -1.03448 3.14155 1.03439 2.10708 -2.10723 -0.00007 -1.03451 1.03436 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000772 0.000209 0.005899 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.087371e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 2 3 9 4 10 5 11 6 12 7 13 8 14 15 16 17 18 19 20 1.3767 1.4571 1.1015 1.4572 1.1015 1.3698 1.1014 1.3698 1.1014 1.51 1.1017 1.51 1.1016 1.1082 1.1046 1.1082 1.1082 1.1082 1.1046 -DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-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 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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 7 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 9 4 10 10 5 11 11 6 12 12 7 13 13 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 124.3493 118.8946 116.7561 124.3461 118.8968 116.7571 124.3867 116.7518 118.8616 124.3882 116.7504 118.8614 125.1131 118.5798 116.307 125.1098 118.581 116.3092 111.1881 111.5443 111.1866 108.056 106.6033 108.0569 111.1899 111.1867 111.5428 106.603 108.0563 108.0565 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 9 9 2 2 9 9 1 1 10 10 1 1 11 11 2 2 12 12 3 3 3 13 13 13 4 4 4 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 4 10 4 10 5 11 5 11 6 12 6 12 7 13 7 13 8 14 8 14 15 16 17 15 16 17 18 19 20 18 19 -180.0022 -0.0009 -0.0016 -180.0003 179.995 -0.0053 -0.0056 179.9941 179.9946 -0.0057 -0.0066 179.993 -180.002 -0.0006 -0.0017 -180.0003 -180.0032 -0.0012 -0.0029 -180.0008 120.6894 -0.003 -120.6954 -59.312 179.9956 59.3032 120.6871 -120.6967 -0.0058 -59.3149 59.3013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.341578 0.000000 1.446079 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0.51040 -0.39416 0.44162 -0.07018 0.00224 -0.00578 -0.06637 -0.09547 0.08600 -0.04884 -0.00432 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.17438 0.81403 0.76172 0.47196 0.93382 0.93027 0.76313 0.02702 0.10124 0.24509 1.17438 0.81403 0.76171 0.47206 0.93380 0.93027 0.76311 0.02712 0.10134 0.24508 1.17440 0.81405 0.76291 0.44433 0.92840 0.92800 0.76971 0.03493 0.11291 0.24188 1.17440 0.81405 0.76293 0.44431 0.92838 0.92801 0.76969 0.03487 0.11289 0.24192 1.17442 0.81414 0.75712 0.46954 0.91787 0.92762 0.75030 0.00858 0.11210 0.25111 1.17442 0.81414 0.75712 0.46959 0.91789 0.92761 0.75030 0.00865 0.11213 0.25111 1.17418 0.81433 0.72830 0.69733 0.89801 0.92183 0.92476 0.16316 0.21085 0.21098 1.17418 0.81433 0.72831 0.69731 0.89806 0.92179 0.92475 0.16321 0.21074 0.21101 0.52102 0.25053 0.52102 0.25048 0.52158 0.24614 0.52163 0.24608 0.52200 0.25394 0.52199 0.25387 0.51211 0.26201 0.51456 0.26116 0.51211 0.26201 0.51210 0.26204 0.51210 0.26204 0.51459 0.26113 -0.0004 -0.0005 0.0025 0.0026 -41.9096 -45.0002 -54.1802 0.6524 0.0018 0.0009 5.1204 2.0298 -7.1502 0.6524 0.0018 0.0009 -0.0170 0.0109 -0.0066 0.0009 -0.0032 0.0153 -0.0002 0.0001 -0.0024 -0.0061 -2571.2591 -125.8748 -72.7404 31.7798 0.0035 7.6795 0.0002 -0.0022 -0.0013 -458.0841 -466.8517 -38.4221 -0.0008 -0.0010 5.9218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.376657 0.000000 1.457146 2.506425 0.000000 2.506392 1.457150 3.862065 0.000000 2.500845 3.766248 1.369805 5.007236 0.000000 3.766240 2.500868 5.007291 1.369806 6.243602 0.000000 3.913275 5.062924 2.556511 6.396962 1.509961 7.563792 0.000000 5.062860 3.913274 6.396960 2.556480 7.563705 1.509968 8.944160 0.000000 1.101505 2.138677 2.186723 2.741428 2.730620 4.107821 4.239759 5.182856 0.000000 2.138698 1.101501 2.741524 2.186735 4.107911 2.730669 5.183036 4.239811 3.111174 0.000000 2.186601 2.733970 1.101415 4.189626 2.132131 5.123874 2.783153 6.600157 3.141040 2.506384 0.000000 2.733890 2.186589 4.189548 1.101415 5.123716 2.132131 6.600027 2.783091 2.506223 3.141037 4.755624 0.000000 2.729916 4.103121 2.129273 5.124842 1.101651 6.451182 2.228910 7.640025 2.495513 4.685384 3.103247 5.001734 0.000000 4.103166 2.729968 5.124983 2.129282 6.451288 1.101645 7.640248 2.228936 4.685351 2.495604 5.001986 3.103251 6.832390 0.000000 4.551098 5.731834 3.284310 7.020660 2.172055 8.209278 1.108242 9.559760 4.766319 5.894162 3.557195 7.160479 2.599114 8.318946 0.000000 4.161184 5.095260 2.705089 6.516880 2.173710 7.556221 1.104574 9.006050 4.733204 4.976585 2.470212 6.894544 3.136619 7.472189 1.790842 0.000000 4.551080 5.731866 3.284321 7.020657 2.172033 8.209330 1.108239 9.559770 4.766230 5.894252 3.557251 7.160397 2.599036 8.319068 1.777159 1.790850 0.000000 5.731800 4.551132 7.020708 3.284294 8.209237 2.172082 9.559821 1.108241 5.893991 4.766433 7.160677 3.557122 8.318753 2.599191 10.103403 9.578271 10.258546 0.000000 5.731829 4.551097 7.020690 3.284308 8.209282 2.172042 9.559821 1.108242 5.894103 4.766297 7.160565 3.557212 8.318880 2.599062 10.258537 9.578185 10.103466 1.777157 0.000000 5.095094 4.161107 6.516747 2.705004 7.555981 2.173696 9.005867 1.104574 4.976296 4.733181 6.894541 2.470085 7.471808 3.136620 9.578018 9.200909 9.577941 1.790845 1.790847 0.000000 17.2250719 0.5172185 0.5053371 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= 102 102 102 102 102 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 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= 2628 NPrTT= 13084 LenC2= 2420 LenP2D= 8516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.28D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.344847766321 -311.428755978729 -0.083908212408 -311.553710066463 -0.124954087734 -311.551788898200 0.001921168263 -311.554767260217 -0.002978362018 -311.554857638078 -0.000090377861 -311.554859884068 -0.000002245990 -311.554997701058 -0.000137816990 -311.554997721573 -0.000000020515 -311.554997738271 -0.000000016698 -311.554997765383 -0.000000027112 -311.554997770472 -0.000000005089 -311.554997770496 -0.000000000024 -311.554997770502 -0.000000000006 -311.554997770502 0.000000000000 -311.554997771 15 3.103294881387e+02 -1.352266597543e+03 4.154431485091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15899520. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46352998e-04 -1.77098469e-04 9.99225094e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024501838 -0.004628884 0.000005918 0.024545575 0.004601237 0.000003056 0.018183482 0.000833084 -0.000009731 -0.018213165 -0.000654357 0.000001513 -0.019836428 -0.002355445 0.000031930 0.019748430 0.002254678 0.000040737 0.000119794 -0.001096028 -0.000024158 -0.000052755 0.001173797 -0.000029904 0.000597250 -0.008272383 -0.000008873 -0.000599217 0.008270567 -0.000010830 0.000000601 0.008614931 0.000000602 0.000001439 -0.008689215 -0.000004881 0.001564102 -0.008713806 -0.000010330 -0.001550384 0.008711114 -0.000011559 -0.007834443 -0.002012351 -0.005346444 0.001066961 0.005916348 0.000008866 -0.007819011 -0.002019195 0.005350626 0.007838519 0.001997489 -0.005321946 0.007826446 0.002016743 0.005336740 -0.001085357 -0.005948325 -0.000001330 0.024545575 0.007743459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -311.560940881594 -311.560973965141 -0.000033083547 -311.560970396857 0.000003568284 -311.560975502363 -0.000005105505 -311.561067628291 -0.000092125929 -311.561067677085 -0.000000048794 -311.561067677111 -0.000000000026 -311.561067683647 -0.000000006536 -311.561067684480 -0.000000000833 -311.561067684499 -0.000000000018 -311.561067684507 -0.000000000008 -311.561067684508 -0.000000000001 -311.561067685 12 3.097665271398e+02 -1.340963264628e+03 4.101068506928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15898053. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.17443 0.81408 0.76039 0.49465 0.91929 0.92113 0.75681 0.02651 0.09666 0.25226 1.17443 0.81408 0.76039 0.49466 0.91929 0.92113 0.75681 0.02653 0.09668 0.25226 1.17445 0.81410 0.76159 0.46532 0.91578 0.91993 0.76406 0.03038 0.10736 0.24858 1.17445 0.81410 0.76159 0.46532 0.91578 0.91993 0.76406 0.03037 0.10735 0.24859 1.17447 0.81418 0.75672 0.48877 0.90494 0.91833 0.74309 0.00614 0.10726 0.25526 1.17447 0.81418 0.75672 0.48878 0.90494 0.91833 0.74309 0.00615 0.10727 0.25526 1.17422 0.81436 0.72598 0.71194 0.88762 0.91654 0.91735 0.16313 0.21437 0.21442 1.17422 0.81436 0.72598 0.71194 0.88762 0.91653 0.91735 0.16314 0.21435 0.21443 0.51479 0.26638 0.51479 0.26636 0.51525 0.26274 0.51525 0.26274 0.51575 0.27116 0.51576 0.27115 0.50657 0.26867 0.51039 0.26616 0.50658 0.26867 0.50657 0.26867 0.50658 0.26868 0.51039 0.26616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.216230 -0.216272 -0.201556 -0.201526 -0.169166 -0.169194 -0.739923 -0.739917 0.218834 0.218849 0.222010 0.222001 0.213081 0.213091 0.224753 0.223457 0.224752 0.224753 0.224749 0.223453 0.00000 -5.00806531e-05 -2.63399601e-05 2.65163810e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0001 0.0001 0.0002 -40.5651 -45.2522 -54.7625 0.5551 0.0004 0.0006 6.2948 1.6077 -7.9026 0.5551 0.0004 0.0006 0.0000 0.0197 -0.0610 0.0003 0.0050 -0.0158 0.0007 0.0072 -0.0160 -0.0010 -2624.6341 -127.1922 -74.2542 31.0230 -0.0242 7.0883 -0.0005 -0.0300 -0.0021 -479.7877 -490.7569 -39.0388 0.0013 -0.0095 5.8493 0 -311.5610677 2.2E-9 4.662E-4 4.6800644,1.1952954,-5.8753598,0.4126685,0.0002903,0.0004512 C01 [X(C8H12)] -0.0000501 -0.0000263 0.0000265 @ -0.001470914 0.000325047 0.000000526 0.001472530 -0.000328560 0.000001014 0.001172229 -0.000332293 -0.000000750 -0.001174082 0.000337950 -0.000001066 -0.001186355 0.000261317 0.000001211 0.001187086 -0.000271199 0.000000775 0.000943107 -0.000023299 -0.000001190 -0.000943218 0.000026500 0.000002029 0.000311379 0.000123694 -0.000000426 -0.000312488 -0.000122298 -0.000000911 -0.000149002 -0.000104247 -0.000000594 0.000149944 0.000104020 -0.000000244 0.000350904 0.000091143 -0.000000072 -0.000350094 -0.000088293 -0.000000101 -0.000201344 -0.000016570 0.000080731 -0.000005862 -0.000132386 0.000000450 -0.000203104 -0.000015101 -0.000079968 0.000200019 0.000017183 0.000079875 0.000202240 0.000015118 -0.000080823 0.000007026 0.000132275 -0.000000466 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000139904 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20883.inp" -scrdir="/scratch/" chk=000139904-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 000139904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001474 0.000467 0.005796 0.002027 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.132497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 309.5288056631 104 240 104 30 30 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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.376657 0.000000 1.457146 2.506425 0.000000 2.506392 1.457151 3.862065 0.000000 2.500846 3.766248 1.369804 5.007236 0.000000 3.766240 2.500868 5.007292 1.369807 6.243603 0.000000 3.913276 5.062925 2.556511 6.396962 1.509961 7.563793 0.000000 5.062860 3.913273 6.396960 2.556480 7.563706 1.509967 8.944161 0.000000 1.101505 2.138678 2.186723 2.741428 2.730620 4.107822 4.239759 5.182856 0.000000 2.138698 1.101501 2.741525 2.186735 4.107911 2.730669 5.183036 4.239811 3.111174 0.000000 2.186600 2.733970 1.101415 4.189626 2.132131 5.123875 2.783153 6.600157 3.141040 2.506384 0.000000 2.733890 2.186590 4.189548 1.101415 5.123716 2.132132 6.600028 2.783091 2.506223 3.141038 4.755624 0.000000 2.729917 4.103121 2.129273 5.124843 1.101651 6.451183 2.228910 7.640025 2.495513 4.685384 3.103247 5.001734 0.000000 4.103166 2.729968 5.124983 2.129282 6.451288 1.101645 7.640248 2.228936 4.685351 2.495604 5.001986 3.103251 6.832391 0.000000 4.551098 5.731834 3.284309 7.020660 2.172055 8.209278 1.108242 9.559759 4.766319 5.894162 3.557195 7.160479 2.599114 8.318945 0.000000 4.161184 5.095260 2.705088 6.516880 2.173710 7.556222 1.104573 9.006049 4.733203 4.976585 2.470212 6.894544 3.136618 7.472189 1.790841 0.000000 4.551080 5.731866 3.284321 7.020657 2.172033 8.209330 1.108239 9.559770 4.766230 5.894252 3.557251 7.160397 2.599036 8.319068 1.777159 1.790850 0.000000 5.731801 4.551133 7.020709 3.284294 8.209238 2.172083 9.559822 1.108241 5.893992 4.766433 7.160678 3.557122 8.318754 2.599191 10.103403 9.578272 10.258547 0.000000 5.731829 4.551097 7.020690 3.284309 8.209282 2.172042 9.559822 1.108242 5.894103 4.766297 7.160565 3.557212 8.318880 2.599062 10.258537 9.578185 10.103466 1.777157 0.000000 5.095094 4.161107 6.516748 2.705004 7.555981 2.173696 9.005867 1.104574 4.976296 4.733181 6.894540 2.470085 7.471808 3.136620 9.578018 9.200909 9.577941 1.790846 1.790847 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 17.2250698 0.5172184 0.5053370 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= 2628 NPrTT= 13084 LenC2= 2420 LenP2D= 8516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.28D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.371407657164 -311.445984149592 -0.074576492428 -311.559756809399 -0.113772659807 -311.557442254946 0.002314554453 -311.560872871578 -0.003430616632 -311.560986325224 -0.000113453646 -311.560988793791 -0.000002468567 -311.561066839561 -0.000078045770 -311.561066877531 -0.000000037971 -311.561066894412 -0.000000016881 -311.561066899101 -0.000000004688 -311.561066902426 -0.000000003325 -311.561066902430 -0.000000000004 -311.561066902452 -0.000000000023 -311.561066902453 -0.000000000001 -311.561066902 15 3.097665260239e+02 -1.340963236548e+03 4.101068379591e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15898229. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15892063. 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= 5460 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= 3.52D-15 1.59D-09 XBig12= 9.97D+02 3.08D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.52D-15 1.59D-09 XBig12= 1.90D+02 2.82D+00. 60 vectors produced by pass 2 Test12= 3.52D-15 1.59D-09 XBig12= 6.07D-01 1.65D-01. 60 vectors produced by pass 3 Test12= 3.52D-15 1.59D-09 XBig12= 9.66D-05 1.76D-03. 23 vectors produced by pass 4 Test12= 3.52D-15 1.59D-09 XBig12= 1.15D-08 1.82D-05. 2 vectors produced by pass 5 Test12= 3.52D-15 1.59D-09 XBig12= 1.91D-13 6.61D-08. 1 vectors produced by pass 6 Test12= 3.52D-15 1.59D-09 XBig12= 1.45D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 266 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.209 -18.857 74.388 0.005 -0.002 47.501 493.727 -90.295 139.246 0.014 -0.006 69.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341.500S 2017-07-15T04:07:52.000+02:00 -9.90115 -9.90114 -9.89861 -9.89819 -9.89737 -9.89736 -9.89014 -9.89014 -0.73700 -0.71459 -0.68026 -0.63419 -0.59075 -0.51769 -0.49456 -0.48335 -0.41793 -0.40831 -0.37796 -0.36256 -0.36209 -0.35789 -0.33452 -0.32254 -0.31341 -0.30319 -0.29481 -0.28849 -0.23801 -0.17025 -0.06465 0.01185 0.04618 0.10004 0.10190 0.10833 0.11549 0.12419 0.14342 0.14887 0.15909 0.16970 0.17266 0.17517 0.17805 0.19699 0.22281 0.25627 0.25686 0.25740 0.26090 0.26255 0.29164 0.30465 0.31353 0.32137 0.32340 0.32522 0.32720 0.35033 0.37460 0.37668 0.37796 0.39936 0.42647 0.44912 0.46720 0.47214 0.47760 0.47783 0.51077 0.55772 0.58822 0.62049 0.64076 0.67939 0.78167 0.85608 0.86607 0.88063 0.89897 0.92242 0.95196 0.97357 1.05197 1.05714 1.06344 1.06671 1.14353 1.21155 1.25640 1.28274 1.31767 1.33889 1.35319 1.37095 22.33027 22.45134 22.50801 22.59471 22.62102 22.69718 22.73918 22.76662 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 C C C C C C C C H H H H H H H H H H H H -0.216231 -0.216273 -0.201556 -0.201526 -0.169163 -0.169190 -0.739925 -0.739919 0.218834 0.218849 0.222010 0.222001 0.213080 0.213090 0.224754 0.223457 0.224752 0.224754 0.224750 0.223454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.002603 0.002576 0.020453 0.020474 0.043917 0.043900 -0.066962 -0.066962 0.00000 4.93312580e-05 -2.63758127e-05 -2.60955269e-05 2.30208708e+02 -1.88573756e+01 7.43879394e+01 4.83179493e-03 -2.05789309e-03 4.75010981e+01 -1.3726 -0.0008 0.0005 0.0006 7.0668 46.0526 65.2382 80.0487 137.8420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.2382 80.0487 137.8420 150.1701 204.8792 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