Gaussian 09 GINC-KIMIK2125 CBGUSER 000067789 EM64L-G09RevD.01 1-Jun-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 123.1276032 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFC3C3C3C3C3C3HHHHH/rB:;s1;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11701.inp" -scrdir="/scratch/" chk=000067789.chk nprocshared=8 mem=31GB #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 000067789 1 2 3 4 5 6 7 8 9 10 11 12 13 32 19 12 12 12 12 12 12 1 1 1 1 1 31.9720718 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 4 4 5 5 6 6 7 7 3 13 8 4 5 6 9 7 10 8 11 8 12 1.7816 1.3413 1.3395 1.395 1.395 1.3948 1.0872 1.395 1.0873 1.3949 1.086 1.3949 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 2 2 6 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 97.4706 119.9929 120.013 119.9942 120.0098 121.3052 118.685 119.996 121.0727 118.9313 119.9945 120.0395 119.966 119.9971 120.0294 119.9735 119.99 120.0015 120.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 12 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 2 7 2 7 2 6 2 6 0.0258 -179.9688 -179.9946 0.0038 0.0 179.9984 179.9946 0.0023 0.0 -179.9923 0.0 179.9831 -179.9985 -0.0154 0.0 -179.9831 179.9925 0.0094 179.9362 0.0 -0.0469 -179.9831 -179.9362 0.0 0.0469 179.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1863 LenP2D= 6861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 7.06D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.01874 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.15161 0.16000 0.16000 0.16046 0.16888 0.17982 0.22024 0.23117 0.24983 0.25006 0.26461 0.27837 0.35135 0.35145 0.35272 0.35289 0.40564 0.42327 0.42881 0.46466 0.46520 0.47807 0.50294 RFO step: Lambda=-2.09343250D-06. 1 2 0.00097106 0.00000051 0.00000040 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 3.47245 2.61716 2.66396 2.67591 2.67948 2.66967 2.07085 2.66756 2.06914 2.65452 2.06690 2.65629 2.06685 1.68955 2.14501 2.04626 2.09192 2.09978 2.10571 2.07770 2.09965 2.09961 2.08393 2.06846 2.11603 2.09869 2.06837 2.11577 2.09905 2.07234 2.07265 2.13820 0.00001 -3.14157 3.14157 -0.00003 -0.00003 3.14156 -3.14157 0.00004 0.00003 -3.14155 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 3.14158 0.00005 -0.00001 -3.14154 -3.14158 -0.00005 0.00001 3.14154 -0.00046 -0.00058 0.00026 -0.00020 -0.00025 0.00008 -0.00014 -0.00012 -0.00009 -0.00025 -0.00007 -0.00002 -0.00008 -0.00019 -0.00025 0.00000 0.00025 -0.00012 0.00014 -0.00002 -0.00015 0.00006 0.00009 -0.00008 0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00009 0.00011 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 0.00034 -0.00008 0.00096 -0.00032 -0.00005 0.00011 -0.00007 0.00002 -0.00007 -0.00031 -0.00014 -0.00020 -0.00015 0.00035 -0.00005 -0.00028 0.00033 -0.00014 -0.00008 0.00022 -0.00012 -0.00009 0.00022 -0.00029 0.00025 0.00004 -0.00035 0.00031 0.00004 -0.00030 -0.00028 0.00058 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00177 -0.00212 0.00006 -0.00016 -0.00046 0.00020 -0.00033 -0.00021 -0.00021 -0.00030 -0.00010 0.00014 -0.00012 -0.00147 -0.00093 0.00010 0.00083 -0.00041 0.00080 -0.00039 -0.00061 0.00028 0.00033 -0.00018 0.00010 0.00008 0.00017 0.00002 -0.00020 0.00005 -0.00023 0.00019 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00006 0.00004 -0.00006 -0.00005 0.00006 -0.00004 0.00006 -0.00142 -0.00221 0.00101 -0.00048 -0.00051 0.00031 -0.00041 -0.00019 -0.00027 -0.00061 -0.00024 -0.00006 -0.00027 -0.00112 -0.00098 -0.00018 0.00116 -0.00055 0.00072 -0.00017 -0.00073 0.00018 0.00055 -0.00047 0.00035 0.00012 -0.00018 0.00033 -0.00015 -0.00025 -0.00051 0.00076 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00003 -0.00005 -0.00003 0.00005 -0.00003 0.00005 3.47102 2.61495 2.66497 2.67542 2.67897 2.66998 2.07045 2.66737 2.06887 2.65391 2.06666 2.65623 2.06658 1.68844 2.14403 2.04608 2.09307 2.09923 2.10643 2.07753 2.09892 2.09979 2.08448 2.06800 2.11638 2.09881 2.06819 2.11611 2.09889 2.07208 2.07214 2.13896 0.00000 3.14158 3.14158 -0.00002 0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14157 -0.00001 0.00002 3.14159 3.14157 0.00001 -0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000581 0.000138 0.006055 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.022732e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 4 4 5 5 6 6 7 7 3 13 8 4 5 6 9 7 10 8 11 8 12 1.8375 1.3849 1.4097 1.416 1.4179 1.4127 1.0958 1.4116 1.0949 1.4047 1.0938 1.4056 1.0937 -DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 2 2 6 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 96.8042 122.9002 117.2419 119.858 120.3085 120.648 119.0435 120.3008 120.2986 119.4005 118.5142 121.2398 120.246 118.5088 121.2248 120.2665 118.7361 118.7541 122.5097 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 13 13 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 2 7 2 7 2 6 2 0.0007 180.0011 179.9988 -0.0016 -0.0016 179.9979 -179.9987 0.002 0.0017 -179.9975 -0.0005 179.9993 -180.0001 -0.0002 0.0003 180.0005 179.9996 -0.0002 -180.0005 0.0027 -0.0003 180.0028 180.0006 -0.0026 0.0004 -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 0 123.1276032 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFC3C3C3C3C3C3HHHHH/rB:;s1;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; 0.000000 5.910900 0.000000 1.781600 4.129300 0.000000 2.757668 3.638008 1.394959 0.000000 2.757972 3.638335 1.394995 2.416100 0.000000 4.057883 2.368067 2.416122 1.394800 2.789941 0.000000 4.058187 2.368237 2.416158 2.789767 1.395000 2.416100 0.000000 4.571400 1.339500 2.789800 2.415848 2.416085 1.394859 1.394895 0.000000 2.915860 4.505841 2.168829 1.087163 3.409960 2.140816 3.876725 3.392054 0.000000 2.912219 4.508768 2.166507 3.408530 1.087250 3.877054 2.143733 3.394069 4.321402 0.000000 4.912094 2.616075 3.400542 2.154428 3.875978 1.086037 3.400021 2.153699 2.460336 4.963077 0.000000 4.912356 2.616404 3.400416 3.875668 2.154387 3.399938 1.085901 2.153699 4.962605 2.464427 4.296400 0.000000 1.341347 6.228675 2.365318 2.656122 3.671982 4.049947 4.778221 4.928435 2.287778 4.087322 4.663976 5.760527 0.000000 5.5845147 0.9530688 0.8141276 -9.92243 -9.92059 -9.92035 -7.70219 -5.72547 -5.71967 -5.71075 -1.14002 -0.81267 -0.74161 -0.70365 -0.65778 -0.58314 -0.55475 -0.50226 -0.46198 -0.44503 -0.41437 -0.41279 -0.39889 -0.37334 -0.35490 -0.34545 -0.31078 -0.30571 -0.26518 -0.24774 -0.19609 -0.05388 -0.03775 -0.00569 0.03643 0.07437 0.09398 0.12620 0.13821 0.14849 0.15357 0.19617 0.20943 0.24985 0.26043 0.29195 0.29979 0.31609 0.32914 0.34582 0.35013 0.36953 0.37822 0.39323 0.39750 0.40066 0.41657 0.42885 0.44418 0.45897 0.46945 0.52878 0.55124 0.56520 0.62542 0.62966 0.65283 0.68628 0.73626 0.79821 0.86321 0.89015 0.89237 0.93630 0.94967 0.96542 0.98347 1.00459 1.10066 1.16240 1.19030 1.28427 1.43234 1.93796 5.08410 5.13575 5.18480 7.38845 22.24653 22.49373 22.54901 22.61541 22.65738 22.77015 52.98885 191.63902 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 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 -88.09763 -24.28598 -9.99141 -9.94905 -9.92395 -9.92243 -9.92059 -9.92035 -7.70219 -5.72547 -5.71967 -5.71075 -1.14002 -0.81267 -0.74161 -0.70365 -0.65778 -0.58314 -0.55475 -0.50226 -0.46198 -0.44503 -0.41437 -0.41279 -0.39889 -0.37334 -0.35490 -0.34545 -0.31078 -0.30571 -0.26518 -0.24774 -0.19609 -0.05388 -0.03775 -0.00569 0.03643 0.07437 0.09398 0.12620 0.13821 0.14849 0.15357 0.19617 0.20943 0.24985 0.26043 0.29195 0.29979 0.31609 0.32914 0.34582 0.35013 0.36953 0.37822 0.39323 0.39750 0.40066 0.41657 0.42885 0.44418 0.45897 0.46945 0.52878 0.55124 0.56520 0.62542 0.62966 0.65283 0.68628 0.73626 0.79821 0.86321 0.89015 0.89237 0.93630 0.94967 0.96542 0.98347 1.00459 1.10066 1.16240 1.19030 1.28427 1.43234 1.93796 5.08410 5.13575 5.18480 7.38845 22.24653 22.49373 22.54901 22.61541 22.65738 22.77015 52.98885 191.63902 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 -0.00014 0.00199 0.00000 0.00001 0.00833 0.02091 -0.00060 0.01956 0.00150 0.00744 0.00290 0.00146 -0.00405 0.00000 -0.00107 -0.00279 0.00886 -0.00170 0.00000 -0.00322 -0.01133 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00335 0.01557 0.00187 -0.00001 -0.00056 0.00169 -0.00147 0.00041 0.00240 -0.00368 0.00589 0.00000 0.00159 0.00078 0.00000 0.00000 0.00130 0.00365 0.00333 0.00001 0.00187 0.00000 -0.00049 0.00798 -0.00575 -0.00076 0.00931 0.00000 0.00682 0.00000 0.00012 -0.00190 0.00136 0.00150 0.01471 -0.00127 -0.01634 0.00170 0.00283 0.00000 -0.00937 0.00622 0.00629 -0.00528 0.00131 -0.00117 0.00084 -0.00606 -0.00029 -0.00427 -0.00003 0.00000 -0.00328 0.00078 0.10870 -0.00092 0.00015 0.00004 0.00006 0.00003 0.00018 0.00002 -1.52063 0.67074 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.32336 -0.00041 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 0.74100 1.22743 0.97654 1.00905 1.07299 0.88799 1.79256 1.79422 1.81159 0.21174 0.21075 0.20945 0.62786 0.66087 0.86251 0.39412 0.47809 1.00587 1.13092 0.86137 1.02404 0.90558 1.11824 1.43215 1.39564 0.31595 0.49067 0.49674 1.17434 0.81403 0.74493 0.63118 0.85201 0.95021 0.81488 -0.06013 0.03319 0.25797 1.17434 0.81411 0.75245 0.48313 0.91965 0.92777 0.78973 -0.01677 0.06920 0.23599 1.17433 0.81413 0.75302 0.50135 0.91823 0.93619 0.78349 -0.00529 0.08791 0.22346 1.17432 0.81414 0.75274 0.51570 0.92793 0.93298 0.78531 0.07103 0.14501 0.24963 1.17433 0.81415 0.75285 0.51679 0.92742 0.93350 0.78434 0.06608 0.14384 0.25112 1.17440 0.81406 0.78105 0.25142 0.70386 0.98003 0.85379 0.02304 -0.08670 0.18850 0.51891 0.24784 0.51675 0.23251 0.51426 0.22851 0.51410 0.22724 0.51450 0.37381 -0.8866 1.0927 -0.0006 1.4072 -58.3500 -44.0942 -57.1279 -4.4399 0.0045 -0.0019 -5.1593 9.0965 -3.9372 -4.4399 0.0045 -0.0019 67.8257 -2.3297 0.0072 22.4466 15.3987 -0.0023 31.8466 -0.9050 -0.0007 0.0070 -1355.2935 -269.0765 -64.0262 -50.7156 0.0134 5.2545 0.0015 -0.0488 0.0015 -234.2233 -241.9550 -69.5764 -0.0232 -0.0097 2.5259 0 0 0 0 0 0 0 0 0 0 0 0 0 123.1276032 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFC3C3C3C3C3C3HHHHH/rB:;s1;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; 0.000000 6.043624 0.000000 1.837540 4.207641 0.000000 2.865029 3.706493 1.416028 0.000000 2.787896 3.706238 1.417921 2.452514 0.000000 4.172512 2.421690 2.453573 1.412727 2.834901 0.000000 4.118874 2.422719 2.454153 2.835122 1.411610 2.464031 0.000000 4.634119 1.409706 2.797936 2.421507 2.421281 1.404711 1.405647 0.000000 3.032717 4.585967 2.188166 1.095849 3.450380 2.167911 3.930927 3.412669 0.000000 2.894496 4.588842 2.185392 3.446899 1.094943 3.929838 2.170043 3.414217 4.360111 0.000000 5.054107 2.649460 3.451988 2.189709 3.928503 1.093757 3.447905 2.171945 2.512081 5.023407 0.000000 4.976007 2.651097 3.452690 3.928701 2.188518 3.447875 1.093728 2.172981 5.024442 2.516185 4.339099 0.000000 1.384940 6.402843 2.428505 2.777032 3.738140 4.189534 4.882235 5.029282 2.417072 4.114317 4.836041 5.869677 0.000000 5.4094693 0.9153129 0.7828502 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1858 LenP2D= 6801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 8.30D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -728.922234066438 -728.952896952571 -0.030662886133 -729.024214625062 -0.071317672491 -729.024904022985 -0.000689397923 -729.036252864191 -0.011348841206 -729.036642293249 -0.000389429058 -729.036652368476 -0.000010075227 -729.036655807602 -0.000003439126 -729.036596942927 0.000058864674 -729.036597040521 -0.000000097593 -729.036597084150 -0.000000043629 -729.036597149514 -0.000000065364 -729.036597153528 -0.000000004014 -729.036597153783 -0.000000000255 -729.036597153791 -0.000000000008 -729.036597153794 -0.000000000003 -729.036597154 16 7.268854750661e+02 -2.511908343831e+03 6.604945506291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736842. IVT= 48760 IEndB= 48760 NGot= 4160749568 MDV= 4148932283 LenX= 4148932283 LenY= 4148922238 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48821999e-01 4.29901288e-01 -2.34754258e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 16 9 6 6 6 6 6 6 1 1 1 1 1 -0.021999476 -0.025144101 0.000005957 0.051018852 0.000038628 0.000008766 -0.003875199 0.006416569 -0.000003255 0.005399406 0.008350245 0.000019793 -0.002260248 -0.010765876 0.000011865 0.008395159 0.011227559 0.000002614 0.007951447 -0.010255772 0.000006168 -0.043625236 0.000115357 -0.000045243 -0.003084024 0.004786974 -0.000001189 -0.003373621 -0.003874738 0.000000763 0.003976297 0.004785634 0.000001551 0.003742002 -0.004875162 0.000001034 -0.002265359 0.019194682 -0.000008822 0.051018852 0.013177489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.044173564056 -729.044205766496 -0.000032202440 -729.044206334758 -0.000000568262 -729.044216839886 -0.000010505128 -729.044216907705 -0.000000067819 -729.044216960246 -0.000000052541 -729.044216961778 -0.000000001532 -729.044216961874 -0.000000000097 -729.044216961888 -0.000000000013 -729.044216961889 -0.000000000002 -729.044216962 10 7.263322442108e+02 -2.496578116550e+03 6.531967672411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736842. IVT= 48760 IEndB= 48760 NGot= 4160749568 MDV= 4148932283 LenX= 4148932283 LenY= 4148922238 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= 4851 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 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 -88.104539 -24.276150 -9.995427 -9.958841 -9.932674 -9.930236 -9.929512 -9.928886 -7.706810 -5.730231 -5.724982 -5.715349 -1.104203 -0.806022 -0.732527 -0.702746 -0.655421 -0.580543 -0.550959 -0.491843 -0.452877 -0.438235 -0.411523 -0.401441 -0.394787 -0.369353 -0.348835 -0.338739 -0.312176 -0.311786 -0.264359 -0.249160 -0.200546 -0.060186 -0.045873 -0.019925 0.015586 0.046734 0.082587 0.113905 0.134136 0.139299 0.145768 0.188981 0.200710 0.234123 0.260486 0.284651 0.300947 0.316143 0.328860 0.336165 0.345130 0.361068 0.375744 0.385358 0.390830 0.395871 0.408267 0.417871 0.437239 0.448402 0.467225 0.521545 0.548303 0.564289 0.597201 0.609932 0.647191 0.682241 0.731060 0.783666 0.866197 0.886632 0.889180 0.926023 0.942510 0.960024 0.982150 0.993368 1.078358 1.158524 1.180318 1.278905 1.419927 1.920184 5.080646 5.123987 5.171436 7.365023 22.239350 22.480875 22.543001 22.599904 22.643111 22.745028 52.985553 191.608195 121.096049 37.168002 15.957886 15.956511 15.955679 15.955620 15.954958 15.955037 18.390856 17.450673 17.458711 17.473123 3.671664 1.573092 1.955053 1.618930 2.145021 1.482716 1.761335 1.828034 1.599239 1.649889 1.528667 1.206444 2.053988 1.813354 1.957558 1.537712 2.144665 2.171159 1.736069 1.141067 1.817361 1.385571 1.703019 1.555922 2.161142 2.522975 1.814482 1.607189 1.271415 1.340683 1.388211 1.228574 0.990272 1.499315 1.277447 1.362349 1.139967 1.309423 1.452708 1.949881 1.787383 1.533720 1.494428 2.018411 2.309800 1.486114 2.413330 1.691127 2.099436 2.557384 1.508768 2.289350 2.694821 2.325106 3.332373 2.850683 1.927840 2.511513 2.624671 2.668855 2.607281 3.392484 2.997129 2.682679 3.001803 3.051603 2.968339 3.078214 3.263658 2.596329 2.680450 2.647916 2.908350 6.428650 13.841789 13.882802 13.873580 29.731196 57.407284 57.405025 57.407702 57.393995 57.394530 57.382104 135.435188 495.166867 7.263322442108D+02 PT264.900S Thu Jun 1 18:41:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F C C C C C C H H H H H 0.025379 -0.171285 -0.212618 -0.149589 -0.186816 -0.368783 -0.364415 0.316556 0.233248 0.250738 0.257236 0.258657 0.111692 0.00000 -9.93024 -9.92951 -9.92889 -7.70681 -5.73023 -5.72498 -5.71535 -1.10420 -0.80602 -0.73253 -0.70275 -0.65542 -0.58054 -0.55096 -0.49184 -0.45288 -0.43823 -0.41152 -0.40144 -0.39479 -0.36935 -0.34884 -0.33874 -0.31218 -0.31179 -0.26436 -0.24916 -0.20055 -0.06019 -0.04587 -0.01992 0.01559 0.04673 0.08259 0.11390 0.13414 0.13930 0.14577 0.18898 0.20071 0.23412 0.26049 0.28465 0.30095 0.31614 0.32886 0.33616 0.34513 0.36107 0.37574 0.38536 0.39083 0.39587 0.40827 0.41787 0.43724 0.44840 0.46723 0.52154 0.54830 0.56429 0.59720 0.60993 0.64719 0.68224 0.73106 0.78367 0.86620 0.88663 0.88918 0.92602 0.94251 0.96002 0.98215 0.99337 1.07836 1.15852 1.18032 1.27891 1.41993 1.92018 5.08065 5.12399 5.17144 7.36502 22.23935 22.48088 22.54300 22.59990 22.64311 22.74503 52.98555 191.60819 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 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 -88.10454 -24.27615 -9.99543 -9.95884 -9.93267 -9.93024 -9.92951 -9.92889 -7.70681 -5.73023 -5.72498 -5.71535 -1.10420 -0.80602 -0.73253 -0.70275 -0.65542 -0.58054 -0.55096 -0.49184 -0.45288 -0.43823 -0.41152 -0.40144 -0.39479 -0.36935 -0.34884 -0.33874 -0.31218 -0.31179 -0.26436 -0.24916 -0.20055 -0.06019 -0.04587 -0.01992 0.01559 0.04673 0.08259 0.11390 0.13414 0.13930 0.14577 0.18898 0.20071 0.23412 0.26049 0.28465 0.30095 0.31614 0.32886 0.33616 0.34513 0.36107 0.37574 0.38536 0.39083 0.39587 0.40827 0.41787 0.43724 0.44840 0.46723 0.52154 0.54830 0.56429 0.59720 0.60993 0.64719 0.68224 0.73106 0.78367 0.86620 0.88663 0.88918 0.92602 0.94251 0.96002 0.98215 0.99337 1.07836 1.15852 1.18032 1.27891 1.41993 1.92018 5.08065 5.12399 5.17144 7.36502 22.23935 22.48088 22.54300 22.59990 22.64311 22.74503 52.98555 191.60819 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00014 0.00191 0.00000 0.00001 0.00689 0.02083 -0.00016 0.02082 0.00079 -0.00710 0.00349 0.00136 -0.00360 0.00071 -0.00236 0.00000 0.00883 -0.00140 0.00000 -0.00976 0.00618 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 0.74103 1.22738 0.97725 1.00873 1.07696 0.89876 1.79106 1.79349 1.81182 0.21213 0.21106 0.20959 0.60543 0.64680 0.86276 0.40378 0.50755 1.01406 1.13099 0.86133 1.02563 0.91674 1.09256 1.42692 1.39698 0.34585 0.50077 0.50911 1.17444 0.81407 0.74319 0.64819 0.82716 0.93498 0.80437 -0.03988 0.03666 0.26035 1.17438 0.81415 0.75235 0.50567 0.90795 0.92280 0.78253 -0.02942 0.07631 0.24054 1.17438 0.81415 0.75423 0.51582 0.90998 0.92825 0.77472 -0.00748 0.08152 0.23062 1.17436 0.81417 0.75298 0.52946 0.91842 0.92811 0.78139 0.07234 0.12946 0.24915 1.17436 0.81417 0.75311 0.53128 0.91846 0.92884 0.77943 0.06772 0.13282 0.24922 1.17452 0.81404 0.78083 0.31305 0.67325 0.96874 0.84566 0.01689 -0.10530 0.19770 0.51423 0.25450 0.51318 0.23925 0.50914 0.23278 0.50907 0.23184 0.49425 0.38962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F C C C C C C H H H H H 0.000369 -0.206879 -0.203517 -0.147267 -0.176206 -0.349838 -0.349414 0.320623 0.231269 0.247567 0.258074 0.259090 0.116130 0.00000 -5.00098492e-01 4.25937984e-01 -1.02540589e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2711 1.0826 -0.0003 1.6697 -58.8458 -43.8275 -57.5751 -4.3249 0.0000 -0.0008 -5.4297 9.5887 -4.1590 -4.3249 0.0000 -0.0008 61.7453 -0.9173 0.0150 23.5367 16.3103 0.0007 32.3696 -0.4603 0.0031 0.0020 -1403.0791 -274.1168 -64.8806 -57.2426 -0.0640 0.0151 0.0017 -0.0708 0.0043 -243.1811 -252.7777 -71.3736 -0.0066 -0.0175 0.5175 0 -729.044217 5.311E-9 2.109E-4 -4.0368349,7.1289297,-3.0920948,-3.2154278,0.0000353,-0.000627 C01 [X(C6H5F1S1)] -0.5000985 0.425938 -0.0001025 @ 0.000293654 0.000602334 -0.000000368 0.000260577 -0.000030349 0.000000947 0.000161152 -0.000135828 -0.000000817 -0.000557282 0.000041558 0.000000210 -0.000189896 -0.000027963 -0.000000117 0.000313478 -0.000095194 0.000001315 -0.000027042 -0.000026097 0.000001281 -0.000532990 0.000210627 -0.000004581 0.000134082 -0.000082009 0.000000434 0.000030346 0.000087993 0.000000683 -0.000029489 -0.000069368 0.000000513 -0.000023204 0.000082176 0.000000417 0.000166615 -0.000557881 0.000000082 123.1276032 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFC3C3C3C3C3C3HHHHH/rB:;s1;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000067789 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H5FS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 123.1276032 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFC3C3C3C3C3C3HHHHH/rB:;s1;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1152.inp" -scrdir="/scratch/" chk=000067789-Freq.chk nprocshared=4 mem=3GB #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 000067789 1 2 3 4 5 6 7 8 9 10 11 12 13 32 19 12 12 12 12 12 12 1 1 1 1 1 31.9720718 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 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 (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| 0.000609 0.000212 0.007103 0.001403 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.414660e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 388.0049000979 98 224 98 33 33 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 123.1276032 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFC3C3C3C3C3C3HHHHH/rB:;s1;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; 0.000000 6.043624 0.000000 1.837540 4.207640 0.000000 2.865028 3.706493 1.416028 0.000000 2.787895 3.706238 1.417920 2.452514 0.000000 4.172511 2.421690 2.453573 1.412727 2.834901 0.000000 4.118874 2.422719 2.454153 2.835123 1.411611 2.464032 0.000000 4.634119 1.409705 2.797935 2.421507 2.421282 1.404711 1.405648 0.000000 3.032718 4.585967 2.188167 1.095849 3.450380 2.167911 3.930928 3.412668 0.000000 2.894495 4.588842 2.185392 3.446899 1.094944 3.929838 2.170043 3.414218 4.360112 0.000000 5.054107 2.649460 3.451988 2.189710 3.928504 1.093757 3.447906 2.171944 2.512081 5.023407 0.000000 4.976006 2.651096 3.452690 3.928701 2.188518 3.447875 1.093727 2.172981 5.024442 2.516186 4.339099 0.000000 1.384941 6.402843 2.428505 2.777031 3.738140 4.189534 4.882235 5.029282 2.417073 4.114317 4.836041 5.869677 0.000000 C6H5FS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.1276032 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFC3C3C3C3C3C3HHHHH/rB:;s1;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1;/rC:;;;;;;;;;;;;; 5.4094682 0.9153131 0.7828504 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= 1953 NPrTT= 9773 LenC2= 1858 LenP2D= 6801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 8.30D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -728.941383386069 -728.968030705886 -0.026647319817 -729.032830897964 -0.064800192078 -729.032850877950 -0.000019979986 -729.043873151651 -0.011022273701 -729.044306066008 -0.000432914357 -729.044314106688 -0.000008040679 -729.044318028130 -0.000003921443 -729.044215649341 0.000102378789 -729.044215707891 -0.000000058550 -729.044215780622 -0.000000072730 -729.044215857574 -0.000000076953 -729.044215864403 -0.000000006828 -729.044215864648 -0.000000000245 -729.044215864673 -0.000000000025 -729.044215864672 0.000000000002 -729.044215864676 -0.000000000004 -729.044215865 17 7.263322436642e+02 -2.496578129950e+03 6.531967703233e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 402653184 MDV= 390835935 LenX= 390835935 LenY= 390825890 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12720872. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.11D-15 2.38D-09 XBig12= 2.57D+02 1.18D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 5.14D+01 1.54D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 4.52D-01 1.50D-01. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 4.08D-04 3.67D-03. 30 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 1.14D-07 4.29D-05. 7 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 1.09D-11 4.16D-07. 1 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 1.53D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 194 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.559 -1.820 81.729 0.008 -0.002 30.210 228.833 -1.357 171.667 0.019 -0.004 41.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT198.300S Thu Jun 1 18:43:09 2017 -88.10454 -24.27615 -9.99543 -9.95884 -9.93267 -9.93024 -9.92951 -9.92889 -7.70681 -5.73023 -5.72498 -5.71535 -1.10420 -0.80602 -0.73253 -0.70275 -0.65542 -0.58054 -0.55096 -0.49184 -0.45288 -0.43823 -0.41152 -0.40144 -0.39479 -0.36935 -0.34884 -0.33874 -0.31218 -0.31179 -0.26436 -0.24916 -0.20055 -0.06019 -0.04587 -0.01992 0.01559 0.04673 0.08259 0.11390 0.13414 0.13930 0.14577 0.18898 0.20071 0.23413 0.26049 0.28465 0.30095 0.31614 0.32886 0.33616 0.34513 0.36107 0.37574 0.38536 0.39083 0.39587 0.40827 0.41787 0.43724 0.44840 0.46722 0.52154 0.54830 0.56429 0.59720 0.60993 0.64719 0.68224 0.73106 0.78367 0.86620 0.88663 0.88918 0.92602 0.94251 0.96002 0.98215 0.99337 1.07836 1.15852 1.18032 1.27891 1.41993 1.92018 5.08064 5.12399 5.17144 7.36502 22.23935 22.48088 22.54300 22.59990 22.64311 22.74503 52.98555 191.60819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F C C C C C C H H H H H 0.000374 -0.206879 -0.203525 -0.147272 -0.176195 -0.349827 -0.349426 0.320623 0.231270 0.247566 0.258071 0.259093 0.116125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S F C C C C C C 0.116500 -0.206879 -0.203525 0.083998 0.071370 -0.091756 -0.090333 0.320623 0.00000 -5.03459069e-01 4.21953473e-01 -1.02636914e-04 1.15558798e+02 -1.82007224e+00 8.17288176e+01 8.46683596e-03 -1.65897298e-03 3.02104259e+01 -8.8645 -0.0024 -0.0015 0.0009 1.0394 20.2702 115.5360 156.6143 235.1387 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 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 115.4490 155.9522 235.1279 320.1221 354.8920 388.2124 408.4181 490.8478 592.9698 622.9853 694.2884 789.8305 803.0997 818.8945 882.7598 924.6139 944.1364 998.2636 1076.5205 1105.8733 1159.0085 1201.3206 1288.6280 1365.2862 1399.6498 1472.5441 1595.0562 1599.7992 2443.4464 3135.3931 3148.6169 3175.7017 3178.7408 8.7190 1.1041 6.8976 6.6466 15.4331 5.1267 2.9385 2.6830 8.2422 7.2132 3.8565 6.9080 1.2848 1.4926 1.1094 1.3341 1.3491 3.5379 3.0257 1.2967 1.4889 2.1651 1.2489 6.1362 3.7695 2.3915 7.8172 6.4661 1.0383 1.0903 1.0897 1.0955 1.0967 0.0685 0.0158 0.2247 0.4013 1.1452 0.4552 0.2888 0.3809 1.7075 1.6494 1.0953 2.5390 0.4882 0.5897 0.5094 0.6720 0.7085 2.0772 2.0659 0.9343 1.1784 1.8410 1.2218 6.7391 4.3508 3.0554 11.7181 9.7504 3.6524 6.3151 6.3651 6.5092 6.5290 4.5890 25.8489 2.9726 3.4404 0.0602 2.2022 0.1828 30.6725 33.1578 0.1127 0.0027 4.6081 14.2298 76.7451 11.6920 1.6255 0.0469 21.2281 34.5207 11.7742 19.9370 60.0719 3.3628 3.7857 1.0553 151.7522 3.4756 1.0005 15.3300 7.5910 4.3039 3.3374 1.9067 16 9 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 0.37 0.00 0.00 -0.23 0.00 0.00 -0.26 0.00 0.00 -0.31 0.00 0.00 -0.17 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 -0.26 0.00 0.00 -0.39 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 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