Gaussian 09 GINC-KIMIK2031 CBGUSER 000186003 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:8,7,4,3,6,5,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.2/rA:13N2C3C3C3C3C3C2C2HHHHH/rB:;s2;s3;s1s2;s1s4;s2;s7;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6165.inp" -scrdir="/scratch/" chk=000186003.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000186003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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 2 2 3 3 4 4 5 6 7 8 5 6 3 5 7 4 9 6 10 11 12 8 13 1.3546 1.359 1.407 1.4162 1.4148 1.3956 1.0903 1.4051 1.0879 1.0969 1.0964 1.2065 1.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 5 2 2 4 3 3 6 1 1 2 1 1 4 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 5 7 7 4 9 9 6 10 10 2 11 11 4 12 12 118.2996 118.4053 121.076 120.5186 119.1563 120.1067 120.737 118.9038 120.6777 120.4185 122.5174 116.4649 121.0178 122.7176 115.9248 121.3576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A17 A18 A19 A20 2 7 2 7 7 8 7 8 8 13 8 13 11 11 11 11 -1 -1 -2 -2 179.9028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9652 180.0001 179.998 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 6 5 5 5 5 7 7 3 3 7 7 2 2 9 9 3 3 10 10 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 2 11 4 12 4 9 4 9 1 11 1 11 6 10 6 10 1 12 1 12 -0.0007 -179.9985 -0.0002 -179.999 -0.0001 179.9999 179.9988 -0.0012 0.0009 179.9986 -179.998 -0.0003 -0.0007 179.9993 179.9992 -0.0007 0.0009 179.9997 -179.9991 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 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= 1711 NPrTT= 8961 LenC2= 1665 LenP2D= 6472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.72D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00982 0.01930 0.01971 0.02012 0.02057 0.02077 0.02082 0.02112 0.02207 0.03282 0.04649 0.08200 0.14896 0.16000 0.16000 0.16118 0.20872 0.22560 0.23876 0.25125 0.34007 0.34084 0.34801 0.35067 0.40158 0.42232 0.42931 0.43078 0.43850 0.46327 0.49933 0.53797 1.00795 RFO step: Lambda=-8.06847228D-07. 1 2 0.00053119 0.00000014 0.00000008 0.00000002 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 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.57070 2.58378 2.69140 2.69973 2.70872 2.66300 2.06857 2.67335 2.06793 2.07055 2.07027 2.33439 2.03146 2.05277 2.05043 2.12549 2.10726 2.07986 2.08941 2.11391 2.07545 2.10962 2.09811 2.15933 2.03109 2.09277 2.14853 2.02177 2.11288 3.12628 3.14231 3.14159 3.14159 0.00000 -3.14159 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00014 0.00017 -0.00005 0.00003 0.00002 0.00029 -0.00009 -0.00018 -0.00003 -0.00002 0.00003 -0.00044 -0.00027 0.00004 -0.00009 0.00013 -0.00005 0.00002 -0.00007 0.00006 0.00010 0.00004 -0.00014 0.00006 0.00003 -0.00008 -0.00014 0.00003 0.00010 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00001 0.00001 0.00008 0.00008 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00011 -0.00005 0.00000 0.00006 0.00006 0.00000 -0.00005 -0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00007 -0.00007 0.00002 0.00005 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00046 -0.00014 0.00004 -0.00010 0.00045 -0.00023 -0.00047 -0.00008 -0.00002 0.00007 -0.00046 -0.00068 0.00000 -0.00027 0.00055 -0.00028 -0.00007 -0.00041 0.00048 0.00049 0.00029 -0.00079 0.00030 0.00030 -0.00060 -0.00046 0.00004 0.00042 -0.00016 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00023 0.00039 -0.00014 0.00005 -0.00002 0.00053 -0.00024 -0.00043 -0.00008 -0.00004 0.00008 -0.00044 -0.00066 0.00011 -0.00032 0.00054 -0.00022 -0.00002 -0.00041 0.00043 0.00047 0.00032 -0.00079 0.00028 0.00025 -0.00053 -0.00053 0.00006 0.00047 -0.00015 0.00008 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.57093 2.58417 2.69126 2.69978 2.70870 2.66353 2.06833 2.67292 2.06786 2.07051 2.07035 2.33394 2.03080 2.05288 2.05011 2.12604 2.10704 2.07985 2.08900 2.11434 2.07592 2.10994 2.09732 2.15960 2.03134 2.09224 2.14800 2.02183 2.11335 3.12613 3.14239 3.14159 3.14160 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000102 0.001621 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.399034e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 3 4 4 5 6 7 8 5 6 3 5 7 4 9 6 10 11 12 8 13 1.3604 1.3673 1.4242 1.4286 1.4334 1.4092 1.0946 1.4147 1.0943 1.0957 1.0955 1.2353 1.075 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 5 3 3 5 2 2 4 3 3 6 1 1 2 1 1 4 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 5 7 7 4 9 9 6 10 10 2 11 11 4 12 12 117.6151 117.4809 121.7818 120.7374 119.1674 119.7145 121.1181 118.9146 120.8725 120.213 123.7204 116.3728 119.9068 123.1017 115.8389 121.0594 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A17 A18 A19 2 7 2 7 8 7 8 13 8 11 11 11 -1 -1 -2 179.1229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0414 179.9999 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 5 5 5 5 7 7 3 3 7 7 2 2 9 9 3 3 10 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 2 11 4 12 4 9 4 9 1 11 1 11 6 10 6 10 1 12 1 -0.0002 180.0003 -0.0001 180.0002 -0.0001 -180.0001 -180.0001 -0.0001 0.0003 -180.0003 180.0003 -0.0002 -0.0002 -180.0001 -180.0001 -0.0001 0.0002 -180.0001 180.0002 -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 98.08160000000001 AuxInfo=1/0/N:8,7,4,3,6,5,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.2/rA:13N2C3C3C3C3C3C2C2HHHHH/rB:;s2;s3;s1s2;s1s4;s2;s7;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;; 0.000000 2.429593 0.000000 2.815262 1.406984 0.000000 2.425994 2.416700 1.395562 0.000000 1.354619 1.416154 2.425034 2.760696 0.000000 1.359027 2.760173 2.411934 1.405088 2.329696 0.000000 3.710853 1.414835 2.456911 3.720754 2.458090 4.174467 0.000000 4.861738 2.621293 3.558530 4.882215 3.555542 5.380652 1.206459 0.000000 3.905600 2.169678 1.090345 2.166072 3.419871 3.409427 2.697616 3.555225 0.000000 3.401639 3.410735 2.163371 1.087851 3.848033 2.169220 4.614655 5.718822 2.507866 0.000000 2.088651 2.193061 3.430478 3.857067 1.096875 3.306779 2.714215 3.563886 4.344630 4.944001 0.000000 2.086149 3.855901 3.417664 2.186277 3.301589 1.096432 5.269639 6.475484 4.335445 2.526440 4.170080 0.000000 5.865289 3.654797 4.544931 5.891696 4.539704 6.413994 2.239963 1.033505 4.421662 6.693037 4.425287 7.508604 0.000000 5.7622845 1.5517350 1.2225205 -9.92696 -9.92212 -9.91144 -0.88087 -0.76533 -0.72464 -0.68314 -0.59963 -0.58509 -0.51442 -0.48078 -0.45423 -0.44971 -0.40550 -0.37617 -0.37012 -0.34448 -0.30570 -0.26775 -0.26460 -0.23014 -0.20781 -0.08106 -0.06724 0.00134 0.02685 0.09886 0.10216 0.10389 0.12579 0.12774 0.14530 0.15233 0.18402 0.18820 0.21446 0.23892 0.24525 0.26271 0.28362 0.29639 0.31758 0.31815 0.33893 0.34157 0.35661 0.38383 0.38746 0.39375 0.39893 0.42733 0.43125 0.44218 0.47222 0.48666 0.52410 0.55042 0.59094 0.61838 0.62517 0.63246 0.67974 0.73517 0.83832 0.85906 0.89502 0.91280 0.91849 0.96806 0.99748 1.08240 1.10248 1.16188 1.25781 1.33259 1.36043 1.46181 22.26117 22.44368 22.55018 22.58088 22.65049 22.71775 22.77210 31.50174 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 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 -14.00794 -9.94898 -9.94841 -9.94627 -9.93522 -9.92696 -9.92212 -9.91144 -0.88087 -0.76533 -0.72464 -0.68314 -0.59963 -0.58509 -0.51442 -0.48078 -0.45423 -0.44971 -0.40550 -0.37617 -0.37012 -0.34448 -0.30570 -0.26775 -0.26460 -0.23014 -0.20781 -0.08106 -0.06724 0.00134 0.02685 0.09886 0.10216 0.10389 0.12579 0.12774 0.14530 0.15233 0.18402 0.18820 0.21446 0.23892 0.24525 0.26271 0.28362 0.29639 0.31758 0.31815 0.33893 0.34157 0.35661 0.38383 0.38746 0.39375 0.39893 0.42733 0.43125 0.44218 0.47222 0.48666 0.52410 0.55042 0.59094 0.61838 0.62517 0.63246 0.67974 0.73517 0.83832 0.85906 0.89502 0.91280 0.91849 0.96806 0.99748 1.08240 1.10248 1.16188 1.25781 1.33259 1.36043 1.46181 22.26117 22.44368 22.55018 22.58088 22.65049 22.71775 22.77210 31.50174 0.59300 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.09931 0.05309 0.02278 -0.00794 0.00843 -0.04141 0.02637 0.00463 -0.00752 -0.02333 -0.00870 0.00000 0.01753 0.00320 0.00000 0.00000 0.01503 0.00000 0.05186 0.00000 0.00000 -0.00799 0.00000 0.01547 0.00000 0.01047 0.02121 -0.01784 0.00786 0.04184 -0.02577 -0.04709 0.00764 0.01944 0.00000 0.00945 0.00000 0.01166 0.00000 -0.00309 0.00000 -0.01078 -0.01319 -0.01235 0.00000 0.01466 0.02596 0.02270 -0.01916 0.00000 0.00000 0.00002 0.01907 0.00027 0.03835 -0.00293 -0.00001 -0.02642 -0.00804 -0.00397 0.00013 -0.00745 0.00103 -0.00114 0.00978 -0.01178 -0.01249 0.00965 -0.02285 0.04949 -0.03796 0.06708 -0.00489 0.11433 -0.00783 -0.00619 0.00158 -0.01126 -0.00080 0.00598 -0.00086 -1.76135 0.44323 0.00000 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.12715 0.06838 0.02940 -0.01022 0.01097 -0.05389 0.03438 0.00597 -0.00988 -0.03062 -0.01147 0.00000 0.02275 0.00421 0.00000 0.00000 0.01957 0.00000 0.06768 0.00000 0.00000 -0.01055 0.00000 0.02114 -0.00001 0.01311 0.02637 -0.02324 0.00996 0.05374 -0.03343 -0.06120 0.00993 0.02564 0.00000 0.01219 0.00000 0.01609 0.00000 -0.00449 0.00000 -0.01446 -0.01692 -0.01755 -0.00001 0.02035 0.03579 0.03128 -0.03057 0.00000 0.00000 0.00160 0.02823 -0.00097 0.05120 -0.00320 -0.00001 -0.03478 -0.00884 -0.00495 0.00026 -0.01226 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0.47534 -0.23497 -1.42982 0.32565 1.03675 0.60773 -0.01639 0.40587 -0.07732 -3.61796 -0.15849 -0.07629 0.06160 -0.12294 0.08323 0.11070 0.04115 -0.14653 -0.01324 1 N 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 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 1 N 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 1.15977 0.83034 0.89333 0.72883 0.99261 1.12008 0.81103 -0.02768 0.19889 0.28620 1.17428 0.81398 0.76115 0.39023 0.90582 0.94039 0.80233 -0.04259 -0.21776 0.22389 1.17440 0.81403 0.75994 0.51960 0.93518 0.94002 0.73848 0.05069 0.14922 0.22170 1.17438 0.81416 0.75910 0.49078 0.92946 0.94299 0.75500 -0.01697 0.08700 0.24097 1.17442 0.81403 0.76508 0.54640 0.87754 0.95750 0.74883 0.16747 0.18537 0.21044 1.17443 0.81421 0.76975 0.49311 0.95743 0.87944 0.74780 0.14735 0.12240 0.21738 1.17448 0.81376 0.76705 0.20250 0.97307 0.80981 0.80785 -0.05679 0.17480 0.17897 1.17450 0.81404 0.74973 0.50798 1.00574 0.79394 0.78580 0.16710 0.24626 0.22334 0.51508 0.22157 0.51589 0.24524 0.51387 0.22148 0.51552 0.23777 0.51675 0.18731 -0.7914 2.2656 0.0001 2.3999 -38.8089 -44.9606 -48.9301 5.5489 0.0002 0.0001 5.4242 -0.7274 -4.6969 5.5489 0.0002 0.0001 -25.6103 9.2148 0.0056 -4.9979 9.7929 0.0021 0.2627 -1.8771 0.0019 0.0000 -681.8261 -270.1858 -52.8854 18.8204 -0.0058 20.4636 -0.0021 -0.0117 -0.0033 -222.4580 -180.0642 -61.7611 -0.0009 -0.0030 -3.1964 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,7,4,3,6,5,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.2/rA:13N2C3C3C3C3C3C2C2HHHHH/rB:;s2;s3;s1s2;s1s4;s2;s7;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;; 0.000000 2.459544 0.000000 2.844106 1.424227 0.000000 2.446111 2.443472 1.409199 0.000000 1.360358 1.428636 2.438701 2.770512 0.000000 1.367279 2.787322 2.432066 1.414676 2.333312 0.000000 3.753908 1.433394 2.496692 3.769785 2.487749 4.219811 0.000000 4.926395 2.668621 3.633072 4.965092 3.607375 5.454183 1.235305 0.000000 3.938723 2.184537 1.094639 2.185974 3.437491 3.435464 2.734904 3.631994 0.000000 3.424563 3.444754 2.183100 1.094303 3.864087 2.181020 4.673109 5.814194 2.536432 0.000000 2.091727 2.191452 3.439032 3.865869 1.095688 3.311285 2.722220 3.587717 4.355705 4.959050 0.000000 2.091737 3.882254 3.435093 2.191054 3.305976 1.095541 5.314075 6.547845 4.359224 2.530575 4.177200 0.000000 5.967568 3.743599 4.662914 6.018303 4.630050 6.528681 2.310305 1.075000 4.543358 6.833688 4.484557 7.621943 0.000000 5.6863239 1.5089042 1.1924734 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= 89 90 90 90 90 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= 1711 NPrTT= 8961 LenC2= 1663 LenP2D= 6447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.82D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -323.883701831575 -323.918822390579 -0.035120559004 -323.953085550841 -0.034263160262 -323.832959366589 0.120126184252 -323.954665069516 -0.121705702926 -323.968602589747 -0.013937520232 -323.968695177669 -0.000092587922 -323.968706654042 -0.000011476373 -323.968621308203 0.000085345839 -323.968621079695 0.000000228508 -323.968621452221 -0.000000372525 -323.968621489791 -0.000000037570 -323.968621511726 -0.000000021936 -323.968621512598 -0.000000000872 -323.968621512630 -0.000000000032 -323.968621512630 0.000000000001 -323.968621513 16 3.226567346705e+02 -1.353379577155e+03 4.063644868036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11353363e-01 8.91364380e-01 2.74247403e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 7 6 6 6 6 6 6 6 1 1 1 1 1 0.004159273 -0.009612994 -0.000000493 -0.003766821 -0.004280256 0.000000466 -0.000927017 0.009115130 -0.000000389 0.006903404 0.004861333 0.000000582 0.003953474 -0.004604124 0.000003098 0.006734195 -0.001898466 -0.000002228 0.039541679 0.000795678 -0.000000682 -0.022213908 -0.000577238 -0.000000037 -0.002143488 0.001846196 -0.000000080 0.002893762 0.003429756 0.000000577 -0.000400615 0.001457605 -0.000001296 -0.000483780 0.000225714 0.000000787 -0.034250158 -0.000758333 -0.000000307 0.039541679 0.009668296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -323.972375552478 -323.972661811102 -0.000286258625 -323.972662544425 -0.000000733323 -323.972663304913 -0.000000760488 -323.972664335887 -0.000001030975 -323.972601880751 0.000062455136 -323.972601978582 -0.000000097831 -323.972601905102 0.000000073480 -323.972602001367 -0.000000096265 -323.972602002478 -0.000000001110 -323.972602002629 -0.000000000152 -323.972602002649 -0.000000000020 -323.972602002652 -0.000000000003 -323.972602003 13 3.222886854609e+02 -1.346828140162e+03 4.033118379568e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 -14.010940 -9.954237 -9.950245 -9.948337 -9.939143 -9.930462 -9.929549 -9.921134 -0.876979 -0.760517 -0.720913 -0.678441 -0.597081 -0.583448 -0.510937 -0.476597 -0.451776 -0.448009 -0.404173 -0.372541 -0.369447 -0.344059 -0.302483 -0.266339 -0.261592 -0.228688 -0.210791 -0.084521 -0.069323 -0.008003 0.019772 0.086884 0.095056 0.099140 0.123358 0.126120 0.145075 0.150156 0.176768 0.185586 0.212980 0.233092 0.246934 0.259689 0.284395 0.292969 0.309386 0.318450 0.336027 0.338113 0.350100 0.375667 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-0.00023 0.00036 0.00490 0.00052 -0.00765 0.00333 -0.00947 0.01523 -0.01141 -0.00053 0.04360 -0.10121 0.06634 0.06577 -0.03473 0.00000 -0.00413 0.02382 0.00000 0.00000 0.00298 0.00000 0.00082 0.00000 0.00000 -0.01145 -0.00001 -0.80951 -0.00002 0.14789 0.15554 0.14602 -0.57492 0.43208 -0.79608 0.85985 -0.61680 -0.60212 0.00000 -0.26547 0.00000 0.37914 -1.08256 0.00002 -0.00003 -0.35879 -1.32870 -0.24469 0.00000 0.29506 0.02953 0.29538 0.25086 0.00001 0.00016 -2.26026 1.64899 -0.51454 0.03222 0.12625 0.00009 0.60019 0.35336 1.52353 -0.14256 1.62772 -0.86500 0.26186 0.04445 -1.20736 0.25078 0.57779 0.52619 -0.10094 0.52560 -3.56963 -0.19629 -0.04743 -0.07526 0.05356 -0.10492 0.06609 0.08151 -0.02469 -0.16595 -0.00931 1 N 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 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 1 N 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 1.15981 0.83030 0.89562 0.74036 0.98484 1.11409 0.81140 -0.02584 0.20143 0.28713 1.17432 0.81402 0.75886 0.41337 0.89269 0.93311 0.79897 -0.05441 -0.21008 0.22692 1.17443 0.81405 0.76005 0.53119 0.92790 0.93423 0.73321 0.04730 0.14551 0.22540 1.17440 0.81418 0.75858 0.50026 0.92245 0.93749 0.75324 -0.01389 0.08320 0.24411 1.17444 0.81404 0.76576 0.54825 0.87554 0.95405 0.74506 0.16405 0.18485 0.21374 1.17444 0.81422 0.77038 0.49626 0.95541 0.87534 0.74451 0.14636 0.12063 0.22031 1.17451 0.81384 0.76553 0.24951 0.95679 0.80325 0.80033 -0.07085 0.18474 0.18653 1.17454 0.81412 0.74825 0.54180 0.98062 0.78421 0.77833 0.14969 0.25094 0.23080 0.51298 0.22711 0.51285 0.25160 0.51437 0.22236 0.51565 0.23762 0.49709 0.21901 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C H H H H H 0.000864 0.252212 -0.293262 -0.174013 -0.439782 -0.317868 0.135799 -0.453307 0.259909 0.235550 0.263266 0.246733 0.283899 0.00000 -3.11441685e-01 8.90269206e-01 1.70626264e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7916 2.2628 0.0000 2.3973 -38.1744 -45.1986 -49.2907 5.7130 0.0004 0.0001 6.0468 -0.9774 -5.0695 5.7130 0.0004 0.0001 -28.5209 9.5877 0.0052 -4.5076 9.2575 0.0011 0.6317 -1.9690 0.0018 -0.0001 -683.1495 -274.2210 -53.7047 21.5459 -0.0020 19.6713 -0.0020 -0.0113 -0.0032 -228.7754 -186.6363 -62.6628 -0.0007 -0.0028 -3.7227 0 -323.972602 7.512E-9 1.347E-4 4.4956665,-0.726639,-3.7690275,4.2474463,0.0002687,0.0000998 C01 [X(C7H5N1)] -0.3114417 0.8902692 0.0000171 @ -0.000020010 -0.000107980 -0.000000045 -0.000121342 0.000159886 -0.000000184 -0.000203378 0.000051986 -0.000000116 0.000144210 -0.000219329 0.000000197 -0.000029325 -0.000033979 0.000000764 0.000209668 0.000390787 -0.000000575 -0.000458574 -0.000078703 0.000000012 0.000167775 -0.000004185 0.000000112 -0.000011152 -0.000109507 0.000000001 0.000060408 -0.000068830 0.000000052 -0.000035646 0.000042976 -0.000000295 0.000027227 -0.000034707 0.000000177 0.000270138 0.000011588 -0.000000101 98.08160000000001 AuxInfo=1/0/N:8,7,4,3,6,5,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.2/rA:13N2C3C3C3C3C3C2C2HHHHH/rB:;s2;s3;s1s2;s1s4;s2;s7;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000186003 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C7H5N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,7,4,3,6,5,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.2/rA:13N2C3C3C3C3C3C2C2HHHHH/rB:;s2;s3;s1s2;s1s4;s2;s7;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22605.inp" -scrdir="/scratch/" chk=000186003-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 000186003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000459 0.000134 0.005132 0.001427 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.864024e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 297.2549848873 90 212 90 27 27 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 98.08160000000001 AuxInfo=1/0/N:8,7,4,3,6,5,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.2/rA:13N2C3C3C3C3C3C2C2HHHHH/rB:;s2;s3;s1s2;s1s4;s2;s7;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;; 0.000000 2.459544 0.000000 2.844106 1.424227 0.000000 2.446111 2.443473 1.409200 0.000000 1.360359 1.428635 2.438700 2.770512 0.000000 1.367279 2.787322 2.432066 1.414675 2.333312 0.000000 3.753909 1.433394 2.496693 3.769786 2.487748 4.219812 0.000000 4.926396 2.668621 3.633072 4.965092 3.607375 5.454184 1.235305 0.000000 3.938723 2.184537 1.094639 2.185975 3.437491 3.435464 2.734905 3.631994 0.000000 3.424563 3.444755 2.183100 1.094304 3.864087 2.181020 4.673110 5.814194 2.536433 0.000000 2.091728 2.191452 3.439032 3.865870 1.095688 3.311286 2.722221 3.587718 4.355705 4.959051 0.000000 2.091737 3.882254 3.435093 2.191054 3.305977 1.095540 5.314076 6.547845 4.359224 2.530575 4.177200 0.000000 5.967569 3.743600 4.662914 6.018304 4.630050 6.528681 2.310305 1.075000 4.543358 6.833689 4.484558 7.621944 0.000000 C7H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,7,4,3,6,5,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.2/rA:13N2C3C3C3C3C3C2C2HHHHH/rB:;s2;s3;s1s2;s1s4;s2;s7;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;; 5.6863245 1.5089037 1.1924731 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= 1711 NPrTT= 8961 LenC2= 1663 LenP2D= 6447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.82D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -323.896844916912 -323.928325906091 -0.031480989178 -323.958389347505 -0.030063441414 -323.837799892227 0.120589455278 -323.958228543922 -0.120428651695 -323.972539980314 -0.014311436391 -323.972636664040 -0.000096683727 -323.972645459167 -0.000008795127 -323.972603256235 0.000042202933 -323.972602654053 0.000000602181 -323.972603424673 -0.000000770620 -323.972603432878 -0.000000008205 -323.972603445872 -0.000000012994 -323.972603448842 -0.000000002970 -323.972603448846 -0.000000000004 -323.972603448852 -0.000000000006 -323.972603449 16 3.222886854809e+02 -1.346828088195e+03 4.033118143785e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 4095 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9329116. 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= 4095 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= 4.05D-15 2.38D-09 XBig12= 3.74D+02 1.55D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.05D-15 2.38D-09 XBig12= 9.79D+01 2.66D+00. 39 vectors produced by pass 2 Test12= 4.05D-15 2.38D-09 XBig12= 1.72D+00 2.01D-01. 39 vectors produced by pass 3 Test12= 4.05D-15 2.38D-09 XBig12= 1.42D-03 5.88D-03. 31 vectors produced by pass 4 Test12= 4.05D-15 2.38D-09 XBig12= 3.24D-07 7.97D-05. 7 vectors produced by pass 5 Test12= 4.05D-15 2.38D-09 XBig12= 1.33D-11 5.35D-07. 1 vectors produced by pass 6 Test12= 4.05D-15 2.38D-09 XBig12= 6.16D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 195 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.783 2.455 70.733 0.002 0.001 31.288 292.189 0.460 146.223 0.006 0.002 43.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT201.600S 2017-10-10T03:24:04.000+02:00 -14.01094 -9.95424 -9.95024 -9.94834 -9.93914 -9.93046 -9.92955 -9.92113 -0.87698 -0.76052 -0.72091 -0.67844 -0.59708 -0.58345 -0.51094 -0.47660 -0.45178 -0.44801 -0.40417 -0.37254 -0.36945 -0.34406 -0.30248 -0.26634 -0.26159 -0.22869 -0.21079 -0.08452 -0.06932 -0.00800 0.01977 0.08688 0.09506 0.09914 0.12336 0.12612 0.14508 0.15016 0.17677 0.18558 0.21298 0.23309 0.24693 0.25969 0.28440 0.29297 0.30939 0.31845 0.33603 0.33811 0.35011 0.37567 0.38548 0.39037 0.39641 0.42128 0.42502 0.43867 0.47245 0.48074 0.51471 0.53845 0.57888 0.60637 0.62321 0.62842 0.67626 0.73045 0.83749 0.84580 0.87099 0.90922 0.91609 0.95346 0.99355 1.07703 1.09869 1.15985 1.25193 1.30250 1.32805 1.46144 22.25719 22.43666 22.54340 22.57451 22.63737 22.70140 22.75134 31.49951 1-A. 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