Gaussian 09 GINC-KIMIK2196 CBGUSER 000009963 EM64L-G09RevD.01 17-Apr-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 185.0796095999999 0 1 AuxInfo=1/0/N:12,11,9,7,8,6,13,10,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18FFFOO1C3C3C3C3CC3C3C3HHHHH/rB:;;;;;s6;s7;s6;s1s2s3s6;s8;s9s11;s4s5s8;s7;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-34073.inp" -scrdir="/scratch/" chk=000009963.chk nprocshared=24 mem=100GB #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 000009963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 10 10 10 13 18 13 7 9 10 8 14 11 13 12 15 12 16 17 1.366 1.3659 1.365 1.3612 0.9811 1.2354 1.395 1.395 1.4914 1.3949 1.0875 1.3949 1.4544 1.3948 1.0865 1.3947 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 9 6 6 8 7 7 11 6 6 12 1 1 1 2 2 3 8 8 12 9 9 11 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 18 9 10 10 8 14 14 11 13 13 12 15 15 2 3 6 3 6 6 12 16 16 11 17 17 5 8 8 111.8425 119.9976 120.0276 119.9748 119.9912 119.4009 120.6079 120.0033 120.0213 119.9754 120.0038 121.0851 118.911 105.1034 105.5514 113.6322 105.5563 113.5992 112.6218 120.0067 122.4309 117.5624 119.9974 119.9765 120.0261 122.1039 112.4751 125.421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 14 14 7 7 13 13 7 7 11 11 6 6 15 15 8 8 16 16 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 5 8 8 14 8 14 12 15 12 15 1 2 3 1 2 3 11 13 11 13 12 16 12 16 4 5 4 5 11 17 11 17 9 17 9 17 -0.0203 -179.9596 -0.0047 179.9837 -179.9588 0.0296 0.0095 -179.9869 179.9636 -0.0328 179.9471 -59.9517 59.9888 -0.007 120.0941 -119.9653 0.0047 179.9725 -179.9836 -0.0158 -0.0095 179.9892 -179.9773 0.0214 179.966 0.0292 -0.0662 179.997 -0.0142 -179.998 179.9822 -0.0015 0.0142 179.998 -179.9845 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20791 LenC2= 3589 LenP2D= 12771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.56D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00879 0.01369 0.01650 0.01916 0.02153 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02204 0.05978 0.10503 0.10880 0.13465 0.15060 0.16000 0.16001 0.16077 0.20930 0.22039 0.22288 0.23608 0.24714 0.25000 0.25000 0.25150 0.25620 0.27914 0.33625 0.35119 0.35167 0.35271 0.35489 0.38982 0.41050 0.42953 0.43439 0.45575 0.46483 0.46513 0.47564 0.49900 0.51646 0.51863 0.52440 0.87263 RFO step: Lambda=-6.57852807D-07. 1 2 0.00033039 0.00000013 0.00000024 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.67004 2.68549 2.68554 2.64909 1.87960 2.36743 2.66701 2.67245 2.84102 2.67307 2.06914 2.68120 2.81682 2.66877 2.06698 2.66372 2.06562 2.06772 1.90291 2.10630 2.07022 2.10666 2.08366 2.12257 2.07696 2.09872 2.05701 2.12746 2.08730 2.09233 2.10355 1.85759 1.85756 1.97269 1.84050 1.96296 1.96297 2.09084 2.07911 2.11323 2.09954 2.08858 2.09506 2.12996 1.96042 2.19280 0.00054 3.14102 -0.00001 3.14157 3.14157 -0.00003 0.00000 -3.14154 -3.14158 0.00007 -3.14123 -1.03710 1.03787 0.00035 2.10448 -2.10374 0.00000 -3.14157 -3.14158 0.00003 0.00001 -3.14156 3.14158 0.00001 -3.14103 -0.00059 0.00058 3.14102 0.00001 -3.14159 3.14155 -0.00005 -0.00002 3.14158 3.14155 -0.00004 -0.00033 -0.00008 -0.00009 0.00004 -0.00004 0.00020 0.00004 0.00006 0.00032 -0.00005 0.00009 0.00007 0.00004 0.00008 0.00009 0.00013 0.00006 0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00009 -0.00009 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00005 -0.00003 0.00003 0.00003 -0.00007 0.00006 -0.00002 -0.00002 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00012 -0.00011 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00032 -0.00030 -0.00050 -0.00012 0.00023 0.00008 0.00014 0.00078 0.00001 0.00008 0.00007 0.00013 0.00016 0.00004 0.00016 0.00007 0.00003 0.00009 -0.00016 -0.00001 0.00017 0.00023 -0.00021 -0.00002 -0.00011 0.00004 0.00007 0.00001 0.00014 -0.00015 -0.00004 -0.00003 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00029 -0.00029 0.00002 0.00006 -0.00008 0.00039 -0.00007 -0.00032 -0.00047 0.00051 0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00051 0.00051 -0.00052 0.00050 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00068 0.00000 -0.00004 0.00042 -0.00001 -0.00004 -0.00001 -0.00003 0.00017 -0.00017 0.00015 0.00006 -0.00006 0.00001 0.00019 0.00012 0.00008 0.00000 -0.00013 -0.00001 0.00010 -0.00009 0.00017 -0.00033 0.00016 -0.00014 0.00005 0.00010 -0.00007 0.00018 -0.00011 0.00014 0.00015 -0.00051 0.00051 -0.00008 -0.00012 0.00004 0.00023 -0.00027 0.00001 -0.00002 0.00001 0.00006 -0.00027 0.00021 -0.00006 0.00005 -0.00003 0.00002 0.00000 0.00005 0.00004 -0.00003 0.00001 -0.00006 0.00001 -0.00024 0.00027 0.00003 -0.00021 0.00030 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00006 -0.00005 0.00006 -0.00003 -0.00003 0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00074 -0.00032 -0.00034 -0.00008 -0.00013 0.00019 0.00006 0.00011 0.00094 -0.00015 0.00023 0.00013 0.00007 0.00016 0.00023 0.00028 0.00015 0.00003 -0.00004 -0.00017 0.00009 0.00008 0.00041 -0.00055 0.00014 -0.00025 0.00009 0.00017 -0.00006 0.00032 -0.00026 0.00010 0.00011 -0.00044 0.00050 -0.00008 -0.00012 0.00004 0.00052 -0.00056 0.00003 0.00004 -0.00008 0.00045 -0.00034 -0.00011 -0.00052 0.00056 -0.00001 0.00002 0.00004 0.00007 0.00001 -0.00005 -0.00003 -0.00010 -0.00001 -0.00026 0.00025 0.00003 -0.00022 0.00029 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00056 0.00057 -0.00057 0.00056 -0.00002 -0.00002 0.00005 0.00005 0.00001 0.00001 0.00002 0.00002 2.66930 2.68517 2.68520 2.64901 1.87947 2.36762 2.66707 2.67255 2.84196 2.67292 2.06936 2.68133 2.81689 2.66893 2.06721 2.66401 2.06576 2.06775 1.90286 2.10614 2.07031 2.10674 2.08406 2.12202 2.07710 2.09847 2.05710 2.12762 2.08725 2.09265 2.10329 1.85769 1.85767 1.97224 1.84100 1.96289 1.96285 2.09088 2.07963 2.11268 2.09958 2.08863 2.09498 2.13042 1.96008 2.19269 0.00002 3.14158 -0.00002 -3.14159 -3.14158 0.00003 0.00002 -3.14159 3.14158 -0.00003 -3.14124 -1.03736 1.03812 0.00039 2.10426 -2.10345 0.00001 -3.14158 3.14158 0.00000 0.00000 -3.14158 3.14159 0.00001 -3.14159 -0.00002 0.00001 3.14158 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000070 0.001154 0.000330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.918289e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 10 10 10 13 18 13 7 9 10 8 14 11 13 12 15 12 16 17 1.4129 1.4211 1.4211 1.4018 0.9946 1.2528 1.4113 1.4142 1.5034 1.4145 1.0949 1.4188 1.4906 1.4122 1.0938 1.4096 1.0931 1.0942 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 13 7 7 9 6 6 8 7 7 11 6 6 12 1 1 1 2 2 3 8 8 12 9 9 11 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 18 9 10 10 8 14 14 11 13 13 12 15 15 2 3 6 3 6 6 12 16 16 11 17 17 5 8 8 109.0286 120.6823 118.615 120.7027 119.3847 121.6141 119.0012 120.2476 117.8581 121.8943 119.5938 119.8816 120.5246 106.4319 106.4302 113.0266 105.453 112.4696 112.4698 119.7965 119.1241 121.0794 120.295 119.667 120.038 122.0379 112.3237 125.6383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D32 D33 D34 D35 18 18 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 14 14 7 7 13 13 7 7 11 11 6 6 15 15 8 8 16 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 13 13 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 5 8 8 14 8 14 12 15 12 15 1 2 3 1 2 3 11 13 11 13 12 16 12 16 4 5 4 5 11 17 11 17 9 17 9 0.031 179.9674 -0.0005 -180.0012 -180.0012 -0.0019 0.0001 -179.9969 180.0008 0.0038 -179.9791 -59.4216 59.4655 0.0202 120.5777 -120.5352 0.0002 -179.9988 180.0009 0.0019 0.0005 -179.9981 179.9995 0.0008 -179.9675 -0.0339 0.0335 179.9671 0.0006 180.0003 -180.0024 -0.0027 -0.0009 -180.0006 179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.0796095999999 AuxInfo=1/0/N:12,11,9,7,8,6,13,10,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18FFFOO1C3C3C3C3CC3C3C3HHHHH/rB:;;;;;s6;s7;s6;s1s2s3s6;s8;s9s11;s4s5s8;s7;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; 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-0.47961 0.01439 -0.26890 -0.00358 0.58559 -1.71594 0.14355 -0.01525 -0.24579 0.06719 -0.20995 -0.01565 -0.81381 0.73450 0.25588 -0.00259 0.64093 -0.00382 -0.58821 0.45989 -0.06357 0.14197 0.28576 -0.09831 0.06392 -0.14769 0.34181 -0.00113 0.03506 -0.06338 -0.03067 -0.00983 0.06140 0.02370 0.06801 -0.02930 0.02652 -0.02387 -0.00911 -0.00476 -0.00011 0.00322 0.00559 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13097 0.86127 1.02868 0.89982 1.22559 1.30057 1.41081 0.37313 0.42045 0.49896 1.13098 0.86127 1.02888 0.90469 1.40799 1.30183 1.22378 0.49066 0.42104 0.37321 1.13098 0.86127 1.02886 0.90446 1.41047 1.30335 1.22021 0.49189 0.42183 0.37062 1.13227 0.85947 0.94859 0.87308 1.00002 1.21336 1.26849 0.19968 0.42171 0.51192 1.13250 0.85918 0.97387 0.85319 1.31377 1.05998 1.01581 0.45719 0.20166 0.36959 1.17423 0.81403 0.75711 0.36874 0.89108 0.93536 0.83095 -0.09394 -0.20166 0.23341 1.17434 0.81387 0.75328 0.58741 0.92041 0.97766 0.73305 0.07532 0.22550 0.19113 1.17426 0.81391 0.75984 0.38626 0.91525 0.93128 0.80780 -0.10233 -0.18557 0.23139 1.17437 0.81400 0.75716 0.55846 0.96355 0.92916 0.73216 0.14409 0.08760 0.21766 1.17469 0.81376 0.82148 0.27074 0.88994 0.75367 0.71465 0.11025 0.11077 0.08027 1.17438 0.81397 0.75877 0.55531 0.96870 0.93033 0.72204 0.14008 0.04761 0.20698 1.17437 0.81410 0.75656 0.50880 0.92086 0.95575 0.75282 -0.07585 0.15320 0.23558 1.17452 0.81385 0.80824 0.17539 0.87159 0.87649 0.74240 0.12705 0.11783 0.16854 0.51024 0.18971 0.51484 0.20980 0.51381 0.19768 0.51810 0.23342 0.47470 0.13179 -2.9733 3.6015 0.0058 4.6703 -68.5703 -72.0160 -75.1521 -0.0447 -0.0039 -0.0037 3.3425 -0.1032 -3.2393 -0.0447 -0.0039 -0.0037 -84.7674 29.5075 0.0022 17.5811 3.4570 -0.0566 1.3134 -4.3078 -0.0218 0.0258 -1846.8401 -676.6686 -139.1854 55.3340 -0.3966 -51.7245 0.0149 0.0624 -0.0051 -523.9971 -399.2474 -152.3501 0.1134 -0.0136 7.1066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:12,11,9,7,8,6,13,10,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18FFFOO1C3C3C3C3CC3C3C3HHHHH/rB:;;;;;s6;s7;s6;s1s2s3s6;s8;s9s11;s4s5s8;s7;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.269769 0.000000 2.269767 2.261714 0.000000 7.274608 6.566435 6.566548 0.000000 6.562056 5.334227 5.334605 2.323339 0.000000 2.432768 2.431633 2.431659 4.842522 4.300844 0.000000 3.729843 3.002643 3.003019 3.700435 2.890899 1.411320 0.000000 4.872101 4.328931 4.329214 2.403003 2.442848 2.439634 1.414527 0.000000 2.779425 3.534529 3.534265 5.043517 5.130494 1.414198 2.455339 2.827068 0.000000 1.412923 1.421101 1.421129 6.183590 5.230431 1.503402 2.506865 3.807516 2.535997 0.000000 5.058849 5.036585 5.036634 2.774242 3.709829 2.821743 2.456817 1.418831 2.447403 4.325036 0.000000 4.191618 4.711981 4.711801 4.183819 4.887560 2.442750 2.831835 2.446968 1.412250 3.826737 1.409582 0.000000 6.195014 5.304997 5.305455 1.401838 1.252791 3.788156 2.488630 1.490595 4.317150 4.993636 2.543577 3.826718 0.000000 4.119079 2.887862 2.888507 4.043482 2.555899 2.193355 1.094939 2.168318 3.456036 2.732880 3.441365 3.926595 2.666356 0.000000 2.403313 3.782181 3.781687 6.111868 6.202085 2.176616 3.442890 3.920840 1.093798 2.748399 3.440770 2.181741 5.410784 4.358435 0.000000 6.127061 6.095325 6.095392 2.403746 4.007776 3.914690 3.439795 2.171990 3.444196 5.417875 1.093077 2.184610 2.755961 4.331108 4.353642 0.000000 4.821699 5.618913 5.618623 4.827271 5.848600 3.433477 3.926019 3.440049 2.172875 4.706282 2.174464 1.094189 4.714360 5.020782 2.509391 2.521604 0.000000 8.109445 7.236835 7.236894 0.994643 2.393809 5.681212 4.440922 3.260870 5.991414 6.947625 3.765873 5.175072 1.965624 4.591804 7.069676 3.364649 5.817338 0.000000 1.4875381 0.4546981 0.3732437 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20791 LenC2= 3577 LenP2D= 12692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.64D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -756.763270623277 -756.730693435560 0.032577187717 -756.925533384979 -0.194839949419 -756.907366344211 0.018167040768 -756.999242617594 -0.091876273383 -757.010986751507 -0.011744133913 -757.011558462678 -0.000571711170 -757.011697168391 -0.000138705713 -757.011700375856 -0.000003207466 -757.011729541260 -0.000029165404 -757.011729237743 0.000000303517 -757.011729714276 -0.000000476533 -757.011729734455 -0.000000020179 -757.011729755826 -0.000000021371 -757.011729758274 -0.000000002448 -757.011729758287 -0.000000000014 -757.011729758316 -0.000000000028 -757.011729758 17 7.546119487003e+02 -3.361053728120e+03 1.060286282144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50196511. IVT= 81586 IEndB= 81586 NGot= 13421772800 MDV= 13372977830 LenX= 13372977830 LenY= 13372957789 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16980211e+00 1.41692774e+00 2.28679977e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.027361952 0.032675950 -0.000566135 -0.000254239 -0.026354607 0.037447921 0.001045284 -0.026783122 -0.038233940 -0.017420156 0.024100813 -0.000030373 -0.000234151 -0.031668603 -0.000040047 0.002690555 0.002353970 0.001131079 0.007555645 -0.014510316 0.000046157 0.000823305 0.004763258 -0.000109093 0.008701624 0.012132461 0.000088978 -0.018025717 0.012301965 0.000158381 -0.003146272 0.020272127 0.000017609 -0.000610865 0.006548691 -0.000078330 0.003185622 -0.004872177 0.000132572 -0.003730804 -0.005721908 0.000010970 0.005967462 0.000795060 0.000026675 -0.006734096 -0.003903570 0.000009090 -0.000029102 0.005378723 -0.000006972 -0.007146047 -0.007508714 -0.000004541 0.038233940 0.013446331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.024273327851 -757.024298361279 -0.000025033428 -757.024296478379 0.000001882900 -757.024298723252 -0.000002244873 -757.024298750498 -0.000000027246 -757.024298769143 -0.000000018644 -757.024298769304 -0.000000000161 -757.024298769337 -0.000000000033 -757.024298769342 -0.000000000005 -757.024298769 9 7.536894065945e+02 -3.332343569706e+03 1.046572743900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50196511. IVT= 81586 IEndB= 81586 NGot= 13421772800 MDV= 13372977830 LenX= 13372977830 LenY= 13372957789 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= 9870 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 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 -24.314862 -24.307211 -24.307199 -18.828767 -18.783774 -10.161070 -10.057698 -9.965368 -9.959366 -9.953174 -9.952337 -9.948002 -9.945346 -1.194761 -1.120953 -1.113545 -1.034483 -0.954170 -0.828416 -0.751721 -0.728158 -0.655581 -0.633515 -0.584654 -0.567789 -0.531655 -0.520918 -0.519785 -0.475253 -0.460712 -0.442370 -0.423857 -0.419757 -0.419711 -0.396496 -0.393980 -0.375868 -0.374141 -0.367233 -0.362166 -0.353263 -0.349217 -0.348283 -0.337252 -0.294784 -0.271745 -0.267204 -0.252931 -0.114999 -0.089887 -0.029880 0.020254 0.026708 0.037051 0.046740 0.080722 0.100493 0.109522 0.124171 0.136485 0.146179 0.156654 0.169893 0.199055 0.211932 0.229253 0.235469 0.244471 0.256161 0.260013 0.280357 0.282788 0.308140 0.318873 0.340203 0.342674 0.355733 0.359571 0.361563 0.379892 0.380901 0.387497 0.409725 0.428783 0.449358 0.454212 0.462529 0.469894 0.505685 0.565117 0.585557 0.592439 0.621192 0.637269 0.640451 0.671733 0.700733 0.736336 0.750618 0.757960 0.782182 0.807508 0.815001 0.828885 0.874943 0.878485 0.920603 0.932034 0.947211 0.959693 0.997708 1.018029 1.039464 1.052672 1.078801 1.101690 1.116702 1.141791 1.192813 1.278657 1.322638 1.439502 1.561185 1.700403 1.757323 1.854202 2.180161 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1.29139 1.20401 0.49926 0.43114 0.38747 1.13235 0.85939 0.95240 0.89242 0.98919 1.18996 1.26811 0.21594 0.42008 0.51819 1.13255 0.85914 0.97719 0.85996 1.30681 1.04800 1.01624 0.45780 0.20538 0.37423 1.17428 0.81406 0.75666 0.38867 0.87868 0.92559 0.82857 -0.11298 -0.20441 0.23823 1.17438 0.81389 0.75359 0.60582 0.91011 0.97276 0.72494 0.06901 0.21359 0.19546 1.17434 0.81397 0.75691 0.43005 0.89852 0.91804 0.79835 -0.10808 -0.19003 0.23715 1.17441 0.81403 0.75714 0.57361 0.95703 0.91718 0.72778 0.13858 0.08114 0.22056 1.17489 0.81370 0.81524 0.35953 0.85821 0.73345 0.69067 0.10652 0.10446 0.07930 1.17442 0.81400 0.75867 0.57139 0.96301 0.91689 0.71810 0.13940 0.04876 0.21028 1.17440 0.81414 0.75653 0.52105 0.90965 0.95033 0.75038 -0.07013 0.14666 0.23825 1.17463 0.81387 0.80701 0.23153 0.85056 0.86613 0.72653 0.12183 0.10985 0.17475 0.50557 0.19442 0.51062 0.21683 0.51014 0.20522 0.51370 0.24093 0.47051 0.13819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O C C C C C C C C H H H H H -0.164341 -0.161868 -0.161880 -0.438040 -0.237298 0.312649 -0.433560 0.270768 -0.361459 0.264031 -0.314923 -0.191262 0.123314 0.300010 0.272546 0.284642 0.245370 0.391300 0.00000 -1.17807940e+00 1.44306407e+00 1.12030292e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9944 3.6679 0.0028 4.7350 -69.6117 -71.7806 -75.7710 1.2144 -0.0010 -0.0005 2.7761 0.6071 -3.3832 1.2144 -0.0010 -0.0005 -82.5726 31.2495 0.0164 15.8443 0.6064 0.0398 1.2906 -4.3659 0.0077 -0.0031 -1904.7250 -708.9000 -146.0384 75.6415 0.5130 -50.5159 -0.0446 0.6247 -0.1079 -529.8657 -408.6139 -160.3205 -0.0605 0.1847 7.0437 0 -757.0242988 5.42E-9 1.163E-4 2.063927,0.4513959,-2.5153229,0.902888,-0.0007087,-0.0003702 C01 [X(C8H5F3O2)] -1.1780794 1.4430641 0.0011203 @ -0.000276583 -0.000178212 0.000000585 -0.000018434 0.000075293 -0.000039930 -0.000019859 0.000079989 0.000046176 -0.000025437 0.000095023 0.000038195 0.000056459 -0.000199333 0.000051325 -0.000185445 0.000073970 0.000001146 -0.000143844 0.000192918 0.000001996 0.000024877 -0.000076086 0.000040976 0.000020206 -0.000055781 -0.000004859 0.000578570 -0.000155926 -0.000009249 -0.000063863 -0.000093492 0.000005705 0.000032533 0.000110703 -0.000002339 -0.000082845 0.000028711 -0.000136004 0.000045516 -0.000085050 0.000001745 0.000053272 0.000077588 0.000003423 -0.000029041 0.000081262 -0.000000839 -0.000010187 0.000018237 -0.000000156 0.000044104 0.000010184 0.000002106 185.0796095999999 AuxInfo=1/0/N:12,11,9,7,8,6,13,10,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18FFFOO1C3C3C3C3CC3C3C3HHHHH/rB:;;;;;s6;s7;s6;s1s2s3s6;s8;s9s11;s4s5s8;s7;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000009963 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5F3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 185.0796095999999 0 1 AuxInfo=1/0/N:12,11,9,7,8,6,13,10,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18FFFOO1C3C3C3C3CC3C3C3HHHHH/rB:;;;;;s6;s7;s6;s1s2s3s6;s8;s9s11;s4s5s8;s7;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-509.inp" -scrdir="/scratch/" chk=000009963-Freq.chk nprocshared=12 mem=21GB #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 000009963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000582 0.000117 0.001393 0.000548 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -7.698414e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.0571038517 140 332 140 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:12,11,9,7,8,6,13,10,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18FFFOO1C3C3C3C3CC3C3C3HHHHH/rB:;;;;;s6;s7;s6;s1s2s3s6;s8;s9s11;s4s5s8;s7;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.269770 0.000000 2.269767 2.261715 0.000000 7.274608 6.566435 6.566548 0.000000 6.562056 5.334227 5.334605 2.323339 0.000000 2.432768 2.431634 2.431659 4.842522 4.300844 0.000000 3.729843 3.002643 3.003019 3.700435 2.890899 1.411320 0.000000 4.872101 4.328931 4.329214 2.403002 2.442848 2.439634 1.414527 0.000000 2.779425 3.534529 3.534265 5.043516 5.130493 1.414198 2.455339 2.827068 0.000000 1.412923 1.421101 1.421129 6.183589 5.230431 1.503402 2.506865 3.807516 2.535997 0.000000 5.058848 5.036585 5.036634 2.774242 3.709828 2.821743 2.456816 1.418831 2.447403 4.325036 0.000000 4.191618 4.711982 4.711802 4.183819 4.887560 2.442751 2.831835 2.446968 1.412250 3.826738 1.409582 0.000000 6.195015 5.304998 5.305456 1.401837 1.252791 3.788156 2.488631 1.490595 4.317150 4.993637 2.543577 3.826718 0.000000 4.119079 2.887862 2.888507 4.043481 2.555898 2.193354 1.094939 2.168317 3.456036 2.732880 3.441364 3.926595 2.666356 0.000000 2.403313 3.782182 3.781687 6.111868 6.202085 2.176617 3.442890 3.920840 1.093798 2.748400 3.440770 2.181741 5.410784 4.358435 0.000000 6.127061 6.095325 6.095392 2.403746 4.007776 3.914690 3.439795 2.171991 3.444196 5.417875 1.093077 2.184609 2.755961 4.331107 4.353642 0.000000 4.821699 5.618913 5.618623 4.827271 5.848601 3.433477 3.926019 3.440049 2.172875 4.706282 2.174465 1.094189 4.714361 5.020782 2.509391 2.521604 0.000000 8.109445 7.236835 7.236894 0.994643 2.393809 5.681212 4.440922 3.260869 5.991413 6.947625 3.765872 5.175072 1.965624 4.591804 7.069675 3.364649 5.817338 0.000000 C8H5F3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:12,11,9,7,8,6,13,10,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:18FFFOO1C3C3C3C3CC3C3C3HHHHH/rB:;;;;;s6;s7;s6;s1s2s3s6;s8;s9s11;s4s5s8;s7;s9;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; 1.4875379 0.4546982 0.3732437 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20791 LenC2= 3577 LenP2D= 12692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.64D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -756.769014517247 -756.699929929192 0.069084588055 -756.936573280111 -0.236643350919 -756.878308254829 0.058265025282 -757.000024485583 -0.121716230753 -757.023327911387 -0.023303425804 -757.024113688116 -0.000785776730 -757.024268598314 -0.000154910198 -757.024278906789 -0.000010308475 -757.024280080042 -0.000001173253 -757.024298670262 -0.000018590220 -757.024298649965 0.000000020297 -757.024298786755 -0.000000136790 -757.024298814077 -0.000000027322 -757.024298822761 -0.000000008685 -757.024298823263 -0.000000000502 -757.024298823355 -0.000000000092 -757.024298823364 -0.000000000009 -757.024298823 18 7.536894159405e+02 -3.332343558293e+03 1.046572739678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50195059. IVT= 80134 IEndB= 80134 NGot= 2818572288 MDV= 2769778770 LenX= 2769778770 LenY= 2769758729 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120508. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 2.42D+02 9.75D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 1.02D+02 2.70D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 4.81D-01 8.89D-02. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 5.73D-04 3.76D-03. 51 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 1.64D-07 6.24D-05. 12 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 1.60D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 6.45D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 282 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.217 -6.407 105.970 0.000 0.001 43.746 224.327 -8.409 236.347 -0.002 -0.001 68.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT472S 2017-04-17T04:54:04.000+02:00 -24.31486 -24.30721 -24.30720 -18.82877 -18.78377 -10.16107 -10.05770 -9.96537 -9.95937 -9.95317 -9.95234 -9.94800 -9.94535 -1.19476 -1.12095 -1.11354 -1.03448 -0.95417 -0.82842 -0.75172 -0.72816 -0.65558 -0.63351 -0.58465 -0.56779 -0.53166 -0.52092 -0.51978 -0.47525 -0.46071 -0.44237 -0.42386 -0.41976 -0.41971 -0.39650 -0.39398 -0.37587 -0.37414 -0.36723 -0.36217 -0.35326 -0.34922 -0.34828 -0.33725 -0.29478 -0.27174 -0.26720 -0.25293 -0.11500 -0.08989 -0.02988 0.02025 0.02671 0.03705 0.04674 0.08072 0.10049 0.10952 0.12417 0.13649 0.14618 0.15665 0.16989 0.19906 0.21193 0.22925 0.23547 0.24447 0.25616 0.26001 0.28036 0.28279 0.30814 0.31887 0.34020 0.34268 0.35574 0.35957 0.36156 0.37989 0.38090 0.38750 0.40973 0.42878 0.44936 0.45421 0.46253 0.46990 0.50568 0.56512 0.58556 0.59244 0.62119 0.63727 0.64045 0.67174 0.70073 0.73634 0.75062 0.75796 0.78218 0.80751 0.81500 0.82888 0.87494 0.87848 0.92060 0.93203 0.94721 0.95969 0.99771 1.01803 1.03947 1.05267 1.07880 1.10169 1.11670 1.14179 1.19281 1.27866 1.32264 1.43950 1.56119 1.70040 1.75732 1.85420 2.18016 22.18731 22.38675 22.44835 22.52793 22.55537 22.62230 22.67459 22.74197 41.44117 41.52392 52.89019 52.92841 53.05513 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O C C C C C C C C H H H H H -0.164341 -0.161868 -0.161881 -0.438039 -0.237300 0.312659 -0.433555 0.270774 -0.361458 0.264026 -0.314922 -0.191271 0.123317 0.300005 0.272544 0.284641 0.245371 0.391299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F O O C C C C C C C C -0.164341 -0.161868 -0.161881 -0.046740 -0.237300 0.312659 -0.133550 0.270774 -0.088914 0.264026 -0.030281 0.054099 0.123317 0.00000 1.18801164e+00 1.43489848e+00 -3.54644678e-05 1.24217305e+02 -6.40706554e+00 1.05969720e+02 5.60387221e-05 1.04260602e-03 4.37464630e+01 -12.1523 -9.4885 -0.0014 -0.0013 -0.0006 5.2722 6.0793 57.8128 118.1514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1410 57.8124 118.1506 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