Gaussian 09 GINC-KIMIK2125 CBGUSER 000070689 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 86.07090000000001 0 1 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16NC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2649.inp" -scrdir="/scratch/" chk=000070689.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 000070689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 2 3 4 5 8 6 9 7 10 11 12 13 14 15 16 1.3735 1.3734 1.3734 1.3356 1.0876 1.3356 1.0875 1.3356 1.0876 1.0851 1.0841 1.0852 1.0842 1.0851 1.0843 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 2 2 3 1 1 5 1 1 6 1 1 7 2 2 11 3 3 13 4 4 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 4 4 5 8 8 6 9 9 7 10 10 11 12 12 13 14 14 15 16 16 119.9938 120.0069 119.9994 127.886 114.1409 117.831 127.885 114.1444 117.8282 127.8828 114.1495 117.8255 120.0305 122.6611 117.3049 120.0394 122.6525 117.3045 120.0398 122.6595 117.2972 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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 9 9 1 1 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 5 8 5 8 6 9 6 9 7 10 7 10 11 12 11 12 13 14 13 14 15 16 15 16 -29.9848 154.4864 150.0489 -25.4799 150.0152 -25.5082 -30.0185 154.458 -29.982 154.4906 150.0517 -25.4757 -177.7588 1.5419 -2.3729 176.9277 -177.756 1.5377 -2.3754 176.9183 -177.7596 1.5356 -2.3747 176.9205 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 70 100 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1801 LenP2D= 6804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.94D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01312 0.02033 0.02043 0.02046 0.02462 0.02525 0.02531 0.02822 0.02941 0.02941 0.02943 0.02948 0.03526 0.15084 0.15977 0.15995 0.15999 0.16000 0.16000 0.16000 0.16026 0.16143 0.21647 0.22004 0.22167 0.24998 0.25117 0.35090 0.35100 0.35326 0.35379 0.35386 0.35465 0.35489 0.35521 0.35878 0.48697 0.50326 0.50372 0.58209 0.58215 0.64633 RFO step: Lambda=-2.35990897D-07. 1 2 3 0.00238297 0.00000344 0.00000000 0.00000229 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.67925 2.67928 2.67934 2.57406 2.07147 2.57409 2.07155 2.57413 2.07147 2.06484 2.06760 2.06482 2.06762 2.06485 2.06764 2.09426 2.09423 2.09466 2.19987 1.97489 2.10791 2.20006 1.97489 2.10772 2.19944 1.97522 2.10801 2.08490 2.14912 2.04893 2.08465 2.14941 2.04890 2.08503 2.14888 2.04905 -0.36230 2.74475 2.77029 -0.40584 2.77296 -0.40292 -0.35963 2.74767 -0.36100 2.74599 2.77159 -0.40461 3.05640 -0.10905 -0.04823 3.06951 3.05646 -0.10863 -0.04844 3.06965 3.05622 -0.10887 -0.04834 3.06975 -0.00004 -0.00006 -0.00006 -0.00005 0.00002 -0.00006 0.00001 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00009 -0.00002 -0.00007 0.00007 -0.00001 -0.00006 0.00006 -0.00001 -0.00005 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 0.00003 0.00004 0.00001 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00018 -0.00016 -0.00015 -0.00031 -0.00003 -0.00028 -0.00004 -0.00029 -0.00004 -0.00011 -0.00011 -0.00011 -0.00013 -0.00011 -0.00012 -0.00006 0.00000 0.00007 0.00020 -0.00035 0.00016 0.00031 -0.00045 0.00015 0.00025 -0.00039 0.00015 -0.00004 0.00013 -0.00006 -0.00005 0.00013 -0.00007 -0.00004 0.00012 -0.00006 0.00024 0.00046 0.00158 0.00180 0.00181 0.00223 0.00048 0.00090 0.00032 0.00059 0.00165 0.00192 0.00000 0.00084 -0.00023 0.00061 0.00019 0.00073 -0.00025 0.00029 0.00008 0.00069 -0.00021 0.00041 0.00004 -0.00004 -0.00006 0.00008 0.00005 0.00004 0.00006 0.00004 0.00008 0.00008 0.00010 0.00007 0.00013 0.00008 0.00012 0.00017 -0.00005 -0.00011 0.00046 0.00015 -0.00059 0.00024 0.00028 -0.00052 0.00026 0.00025 -0.00049 -0.00011 0.00034 -0.00024 -0.00012 0.00032 -0.00019 -0.00012 0.00032 -0.00020 -0.00094 -0.00038 0.00058 0.00115 0.00151 0.00149 -0.00002 -0.00004 -0.00026 0.00008 0.00127 0.00160 0.00074 0.00042 0.00012 -0.00019 0.00016 0.00053 0.00017 0.00054 0.00055 0.00074 0.00018 0.00037 -0.00014 -0.00021 -0.00020 -0.00022 0.00003 -0.00024 0.00002 -0.00025 0.00004 -0.00003 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00011 -0.00005 -0.00004 0.00065 -0.00020 -0.00043 0.00055 -0.00017 -0.00037 0.00051 -0.00014 -0.00034 -0.00016 0.00047 -0.00030 -0.00017 0.00045 -0.00026 -0.00016 0.00043 -0.00026 -0.00070 0.00009 0.00216 0.00295 0.00332 0.00372 0.00046 0.00086 0.00006 0.00067 0.00292 0.00353 0.00074 0.00127 -0.00011 0.00042 0.00035 0.00126 -0.00008 0.00082 0.00063 0.00143 -0.00002 0.00078 2.67911 2.67907 2.67913 2.57384 2.07150 2.57385 2.07157 2.57389 2.07151 2.06481 2.06759 2.06478 2.06762 2.06481 2.06764 2.09437 2.09418 2.09461 2.20052 1.97469 2.10748 2.20061 1.97473 2.10735 2.19994 1.97507 2.10767 2.08474 2.14959 2.04863 2.08448 2.14986 2.04864 2.08487 2.14931 2.04879 -0.36300 2.74484 2.77245 -0.40289 2.77628 -0.39920 -0.35918 2.74853 -0.36094 2.74665 2.77451 -0.40108 3.05714 -0.10778 -0.04833 3.06993 3.05682 -0.10737 -0.04852 3.07047 3.05685 -0.10744 -0.04836 3.07052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000034 0.006399 0.002382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.201715e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 2 3 4 5 8 6 9 7 10 11 12 13 14 15 16 1.4178 1.4178 1.4178 1.3621 1.0962 1.3622 1.0962 1.3622 1.0962 1.0927 1.0941 1.0927 1.0941 1.0927 1.0941 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 1 1 5 1 1 6 1 1 7 2 2 11 3 3 13 4 4 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 4 4 5 8 8 6 9 9 7 10 10 11 12 12 13 14 14 15 16 16 119.9923 119.9907 120.015 126.043 113.1529 120.7745 126.0544 113.153 120.7634 126.0185 113.1716 120.7802 119.4559 123.1357 117.395 119.4419 123.1519 117.3933 119.4632 123.1217 117.402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 9 9 1 1 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 5 8 5 8 6 9 6 9 7 10 7 10 11 12 11 12 13 14 13 14 15 16 15 -20.7584 157.2626 158.7261 -23.2529 158.8789 -23.0856 -20.6055 157.43 -20.6839 157.3334 158.8004 -23.1822 175.1189 -6.2479 -2.7632 175.87 175.1224 -6.2242 -2.7754 175.8779 175.1087 -6.238 -2.7697 -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 86.07090000000001 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16NC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.373456 0.000000 1.373422 2.378791 0.000000 1.373377 2.378910 2.378790 0.000000 2.433749 1.335591 2.941019 3.604863 0.000000 2.433699 3.604663 1.335582 2.941170 4.115279 0.000000 2.433622 2.941130 3.604731 1.335565 4.115669 4.115597 0.000000 2.071538 1.087650 3.287143 2.558114 2.079225 4.484839 2.748706 0.000000 2.071415 2.557975 1.087482 3.286926 2.748780 2.079047 4.484663 3.510629 0.000000 2.071516 3.287248 2.558031 1.087584 4.484928 2.748946 2.079087 3.510833 3.510460 0.000000 3.391502 2.100432 4.006539 4.438649 1.085096 5.199712 4.746588 2.386855 3.738671 5.380359 0.000000 2.769521 2.126493 2.786770 4.047477 1.084130 3.770155 4.709600 3.067370 2.448407 4.804887 1.852579 0.000000 3.391595 4.438580 2.100585 4.006753 4.746320 1.085178 5.200105 5.380385 2.386905 3.738846 5.813889 4.212997 0.000000 2.769360 4.047163 2.126454 2.786923 4.709015 1.084195 3.770502 4.804730 3.067190 2.448644 5.777281 4.462060 1.852700 0.000000 3.391449 4.006669 4.438595 2.100500 5.200096 4.746663 1.085090 3.738609 5.380124 2.386855 5.814147 5.777876 5.814293 4.213457 0.000000 2.769418 2.786846 4.047399 2.126558 3.770630 4.709476 1.084254 2.448132 4.804756 3.067349 4.213343 4.462773 5.777855 4.462472 1.852604 0.000000 2.8388473 2.8384038 1.4964697 -9.88607 -9.88606 -0.91607 -0.71542 -0.71541 -0.65419 -0.57264 -0.57263 -0.47508 -0.45930 -0.45928 -0.41401 -0.38546 -0.38545 -0.35807 -0.32523 -0.32351 -0.32349 -0.24974 -0.24973 -0.17112 -0.03070 -0.03069 0.03596 0.11077 0.11079 0.12918 0.13433 0.13435 0.13882 0.14202 0.18522 0.18523 0.21230 0.22758 0.22761 0.23407 0.26256 0.26258 0.26716 0.33001 0.33003 0.34148 0.35471 0.35472 0.38201 0.38208 0.39183 0.42593 0.42597 0.46452 0.49308 0.50483 0.50490 0.55229 0.58344 0.58346 0.58502 0.77718 0.78841 0.78844 0.85798 0.85801 0.88244 0.95828 0.95829 1.03008 1.12226 1.12234 1.18635 1.18887 1.18889 1.21475 1.35860 1.35864 1.51506 22.36808 22.41268 22.41269 22.67919 22.67921 22.68318 31.50725 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 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 -14.04362 -9.93312 -9.93311 -9.93311 -9.88610 -9.88607 -9.88606 -0.91607 -0.71542 -0.71541 -0.65419 -0.57264 -0.57263 -0.47508 -0.45930 -0.45928 -0.41401 -0.38546 -0.38545 -0.35807 -0.32523 -0.32351 -0.32349 -0.24974 -0.24973 -0.17112 -0.03070 -0.03069 0.03596 0.11077 0.11079 0.12918 0.13433 0.13435 0.13882 0.14202 0.18522 0.18523 0.21230 0.22758 0.22761 0.23407 0.26256 0.26258 0.26716 0.33001 0.33003 0.34148 0.35471 0.35472 0.38201 0.38208 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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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15898 0.83118 0.82955 0.63322 0.99679 0.99677 1.18189 0.04158 0.04158 0.38814 1.17435 0.81425 0.76871 0.35390 0.95258 0.83437 0.83762 0.11599 0.01752 0.20597 1.17435 0.81425 0.76873 0.35381 0.87757 0.90939 0.83768 0.07953 0.05411 0.20604 1.17435 0.81425 0.76872 0.35382 0.85034 0.93666 0.83766 0.00484 0.12876 0.20595 1.17434 0.81437 0.74913 0.54742 0.90562 0.93761 0.81193 0.15941 0.23325 0.25987 1.17434 0.81437 0.74913 0.54746 0.92672 0.91637 0.81196 0.25638 0.13644 0.25972 1.17434 0.81437 0.74911 0.54746 0.93241 0.91075 0.81196 0.17332 0.21944 0.25978 0.51949 0.24272 0.51956 0.24252 0.51951 0.24261 0.51449 0.25967 0.51589 0.24628 0.51445 0.25970 0.51587 0.24633 0.51449 0.25966 0.51585 0.24640 -0.0004 0.0003 -0.2731 0.2731 -40.3106 -40.3093 -46.9507 -0.0010 0.0013 0.0004 2.2129 2.2142 -4.4272 -0.0010 0.0013 0.0004 -0.3363 -4.7953 -4.2285 0.3342 4.7957 1.2022 0.0003 0.0036 1.2059 -0.0003 -502.8217 -502.7488 -84.0474 0.0017 4.0649 -0.0096 10.7692 0.0014 0.0034 -167.5883 -111.5450 -111.5269 -10.7703 -4.0611 -0.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16NC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.417801 0.000000 1.417811 2.455617 0.000000 1.417844 2.455625 2.455935 0.000000 2.477544 1.362136 2.960552 3.716839 0.000000 2.477693 3.717265 1.362152 2.960840 4.235460 0.000000 2.477345 2.959894 3.717112 1.362173 4.234057 4.235689 0.000000 2.105684 1.096174 3.368628 2.605850 2.141255 4.570930 2.677223 0.000000 2.105728 2.605337 1.096218 3.369308 2.676873 2.141190 4.570840 3.584226 0.000000 2.105944 3.368973 2.606448 1.096175 4.571047 2.677780 2.141347 3.584743 3.586028 0.000000 3.444701 2.124418 4.029887 4.568060 1.092667 5.323025 4.878539 2.460771 3.663198 5.484508 0.000000 2.806125 2.163759 2.775164 4.153353 1.094128 3.897516 4.857028 3.131071 2.318880 4.872108 1.868478 0.000000 3.444692 4.568102 2.124275 4.030357 4.879527 1.092658 5.323361 5.484048 2.460393 3.664657 5.946126 4.360177 0.000000 2.806619 4.154509 2.163943 2.775280 4.859280 1.094136 3.898086 4.872631 3.131159 2.318613 5.939871 4.629747 1.868459 0.000000 3.444652 4.029340 4.568615 2.124532 5.321727 4.880491 1.092671 3.663479 5.484781 2.461026 5.945201 5.937696 5.947454 4.361173 0.000000 2.805500 2.773642 4.153183 2.163669 3.894992 4.858630 1.094149 2.318698 4.870902 3.131073 4.357989 4.626444 5.939032 4.630091 1.868568 0.000000 2.7388769 2.7371073 1.4125521 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1801 LenP2D= 6741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.46D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -288.132950687368 -288.173068170061 -0.040117482693 -288.265022262846 -0.091954092785 -288.010464909692 0.254557353154 -288.280914006970 -0.270449097278 -288.305920830389 -0.025006823420 -288.305971221750 -0.000050391361 -288.305973206840 -0.000001985090 -288.306035611491 -0.000062404651 -288.306035703116 -0.000000091625 -288.306035685958 0.000000017158 -288.306035709218 -0.000000023260 -288.306035709726 -0.000000000508 -288.306035709771 -0.000000000044 -288.306035709783 -0.000000000012 -288.306035710 15 2.874037821298e+02 -1.230957037167e+03 3.743789768974e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8625650. IVT= 43046 IEndB= 43046 NGot= 4160749568 MDV= 4153037037 LenX= 4153037037 LenY= 4153028852 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44719517e-04 1.09468258e-04 -1.07454019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000030860 -0.000055464 -0.013187374 0.019127186 -0.026371926 -0.002236018 -0.032295671 -0.003308604 -0.002203665 0.013302058 0.029663694 -0.002205099 -0.023192108 -0.008045625 0.007466773 0.004644359 0.024144780 0.007528103 0.018581551 -0.016176840 0.007547648 0.006753511 -0.001919659 -0.003138345 -0.005161153 -0.004930294 -0.003166050 -0.001690633 0.006873400 -0.003140882 -0.001628700 -0.004616089 -0.002566763 -0.005376945 0.002958866 0.004822063 -0.003138334 0.003682964 -0.002579160 0.005148480 0.003206697 0.004819974 0.004810367 0.000902527 -0.002577772 0.000146892 -0.006008428 0.004816567 0.032295671 0.010988491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -288.317082297753 -288.317098058818 -0.000015761065 -288.317098054335 0.000000004483 -288.317098179076 -0.000000124741 -288.317098185784 -0.000000006708 -288.317098187326 -0.000000001542 -288.317098187637 -0.000000000311 -288.317098187634 0.000000000003 -288.317098187641 -0.000000000007 -288.317098188 9 2.867964165202e+02 -1.219077111020e+03 3.688446402642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8624564. IVT= 43046 IEndB= 43046 NGot= 4160749568 MDV= 4153037037 LenX= 4153037037 LenY= 4153028852 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= 3916 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 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 -14.048636 -9.940941 -9.940928 -9.940922 -9.891907 -9.891901 -9.891852 -0.891240 -0.705334 -0.705312 -0.647234 -0.563874 -0.563859 -0.471957 -0.454586 -0.454580 -0.402106 -0.381187 -0.381165 -0.359157 -0.332816 -0.325723 -0.325702 -0.245169 -0.245132 -0.171441 -0.037158 -0.037115 0.030411 0.102556 0.102611 0.112128 0.134332 0.134362 0.135674 0.136267 0.176416 0.176443 0.208019 0.222801 0.222839 0.244656 0.264366 0.265896 0.266024 0.330198 0.330345 0.343964 0.353879 0.353976 0.365586 0.366860 0.366936 0.420328 0.420553 0.448498 0.483318 0.483476 0.495378 0.542538 0.551583 0.551657 0.577212 0.749618 0.775372 0.775494 0.856501 0.856540 0.887797 0.968486 0.968636 1.028339 1.117689 1.117888 1.177621 1.177743 1.186003 1.205194 1.319380 1.319477 1.499250 22.358454 22.400896 22.400942 22.659987 22.660046 22.661602 31.496003 22.045732 15.957611 15.957606 15.957662 15.956650 15.957114 15.956989 1.907582 1.612398 1.612445 1.637581 1.487711 1.487797 1.311414 1.181853 1.181839 1.206045 1.295442 1.295401 1.055570 1.317016 1.208897 1.208850 1.110798 1.110774 1.379432 1.328943 1.329127 1.668546 1.178155 1.178383 1.840515 1.171605 1.171744 1.105548 1.299920 1.287575 1.287636 0.987411 1.020343 1.021054 1.099399 1.447936 1.288665 1.289269 1.249658 1.253393 2.063286 1.348830 1.346897 1.884733 2.356254 2.358382 1.644644 1.644438 1.374207 1.162057 1.160483 1.727558 2.600186 3.141129 3.139852 2.024014 2.542833 2.741306 2.741595 2.884175 2.884423 2.927385 2.872456 2.872551 2.865617 2.623246 2.623785 2.525303 2.525394 2.550187 3.013281 2.799225 2.799239 3.855272 57.390145 57.395169 57.395171 57.399715 57.399713 57.396779 80.073347 2.867964165202D+02 PT292.600S Fri Jun 9 02:23:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C H H H H H H H H H -0.099673 -0.075264 -0.075459 -0.075350 -0.592931 -0.592890 -0.592940 0.237791 0.237912 0.237872 0.225840 0.237829 0.225848 0.237807 0.225852 0.237756 0.00000 -9.89190 -9.89185 -0.89124 -0.70533 -0.70531 -0.64723 -0.56387 -0.56386 -0.47196 -0.45459 -0.45458 -0.40211 -0.38119 -0.38117 -0.35916 -0.33282 -0.32572 -0.32570 -0.24517 -0.24513 -0.17144 -0.03716 -0.03711 0.03041 0.10256 0.10261 0.11213 0.13433 0.13436 0.13567 0.13627 0.17642 0.17644 0.20802 0.22280 0.22284 0.24466 0.26437 0.26590 0.26602 0.33020 0.33034 0.34396 0.35388 0.35398 0.36559 0.36686 0.36694 0.42033 0.42055 0.44850 0.48332 0.48348 0.49538 0.54254 0.55158 0.55166 0.57721 0.74962 0.77537 0.77549 0.85650 0.85654 0.88780 0.96849 0.96864 1.02834 1.11769 1.11789 1.17762 1.17774 1.18600 1.20519 1.31938 1.31948 1.49925 22.35845 22.40090 22.40094 22.65999 22.66005 22.66160 31.49600 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 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 -14.04864 -9.94094 -9.94093 -9.94092 -9.89191 -9.89190 -9.89185 -0.89124 -0.70533 -0.70531 -0.64723 -0.56387 -0.56386 -0.47196 -0.45459 -0.45458 -0.40211 -0.38119 -0.38117 -0.35916 -0.33282 -0.32572 -0.32570 -0.24517 -0.24513 -0.17144 -0.03716 -0.03711 0.03041 0.10256 0.10261 0.11213 0.13433 0.13436 0.13567 0.13627 0.17642 0.17644 0.20802 0.22280 0.22284 0.24466 0.26437 0.26590 0.26602 0.33020 0.33034 0.34396 0.35388 0.35398 0.36559 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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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15912 0.83116 0.82590 0.69278 0.97265 0.97266 1.16349 0.07115 0.07115 0.40817 1.17444 0.81430 0.77074 0.38157 0.95300 0.80978 0.81572 0.08390 0.01162 0.22000 1.17444 0.81430 0.77075 0.38147 0.86084 0.90214 0.81546 0.06254 0.03264 0.22034 1.17444 0.81430 0.77074 0.38153 0.83029 0.93262 0.81555 -0.00333 0.09858 0.22021 1.17436 0.81441 0.74733 0.56889 0.89852 0.92908 0.80801 0.14001 0.23040 0.28029 1.17436 0.81441 0.74730 0.56890 0.92097 0.90679 0.80792 0.24428 0.12585 0.28061 1.17436 0.81441 0.74733 0.56901 0.92209 0.90566 0.80783 0.17125 0.19894 0.28049 0.51411 0.25471 0.51409 0.25479 0.51410 0.25477 0.51085 0.26948 0.51120 0.25718 0.51086 0.26951 0.51120 0.25722 0.51085 0.26947 0.51119 0.25719 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C H H H H H H H H H -0.168223 -0.035069 -0.034938 -0.034935 -0.591302 -0.591396 -0.591370 0.231183 0.231116 0.231128 0.219671 0.231624 0.219635 0.231579 0.219684 0.231614 0.00000 2.55090249e-04 -6.25463594e-04 -1.40744783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 -0.0016 -0.3577 0.3577 -39.8384 -39.8415 -48.0203 0.0053 -0.0056 0.0023 2.7283 2.7253 -5.4536 0.0053 -0.0056 0.0023 -0.7685 -2.9722 -7.3029 0.7772 2.9643 -1.2776 -0.0041 -0.0191 -1.2967 0.0055 -525.1104 -525.3198 -75.3481 0.0590 0.7599 0.1196 11.7807 -0.0583 0.0031 -175.0769 -118.2490 -118.2872 -11.7469 -0.8237 0.0377 0 -288.3170982 1.934E-9 5.031E-5 2.0284373,2.026172,-4.0546092,0.0039298,-0.0041585,0.0017281 C01 [X(C6H9N1)] 0.0002551 -0.0006255 -0.1407448 @ -0.000000814 0.000014865 0.000153240 -0.000089868 0.000079086 -0.000055583 0.000124683 0.000039325 -0.000040897 -0.000030438 -0.000120370 -0.000033576 0.000103488 0.000014610 -0.000011688 -0.000033335 -0.000104139 -0.000010161 -0.000075491 0.000080381 -0.000011253 0.000005969 -0.000027146 0.000005636 -0.000027453 0.000008845 0.000014475 0.000019777 0.000024547 0.000012793 -0.000001437 -0.000002940 0.000004264 -0.000034351 -0.000027830 -0.000014174 -0.000000251 0.000000461 0.000009417 0.000001099 0.000043354 -0.000010990 0.000001541 0.000001383 0.000007882 0.000036882 -0.000024434 -0.000019387 86.07090000000001 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16NC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000070689 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16NC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13831.inp" -scrdir="/scratch/" chk=000070689-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000178 0.000054 0.014629 0.004647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.243505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 275.1189379869 88 204 88 26 26 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16NC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.417800 0.000000 1.417811 2.455616 0.000000 1.417844 2.455625 2.455934 0.000000 2.477544 1.362136 2.960552 3.716839 0.000000 2.477693 3.717265 1.362153 2.960839 4.235460 0.000000 2.477345 2.959895 3.717113 1.362173 4.234057 4.235689 0.000000 2.105684 1.096175 3.368628 2.605850 2.141255 4.570930 2.677224 0.000000 2.105728 2.605337 1.096217 3.369307 2.676874 2.141190 4.570840 3.584227 0.000000 2.105944 3.368973 2.606448 1.096174 4.571048 2.677780 2.141348 3.584744 3.586029 0.000000 3.444701 2.124418 4.029887 4.568060 1.092667 5.323026 4.878540 2.460771 3.663199 5.484509 0.000000 2.806125 2.163759 2.775164 4.153353 1.094128 3.897517 4.857029 3.131071 2.318880 4.872109 1.868478 0.000000 3.444692 4.568101 2.124275 4.030357 4.879527 1.092658 5.323362 5.484048 2.460392 3.664657 5.946127 4.360178 0.000000 2.806619 4.154509 2.163943 2.775280 4.859280 1.094135 3.898087 4.872632 3.131159 2.318613 5.939872 4.629747 1.868459 0.000000 3.444653 4.029341 4.568616 2.124532 5.321727 4.880491 1.092671 3.663479 5.484781 2.461026 5.945202 5.937697 5.947454 4.361174 0.000000 2.805500 2.773642 4.153183 2.163670 3.894992 4.858630 1.094148 2.318699 4.870902 3.131073 4.357990 4.626445 5.939032 4.630091 1.868568 0.000000 C6H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16NC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;; 2.7388763 2.7371072 1.4125519 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= 1830 NPrTT= 9219 LenC2= 1801 LenP2D= 6741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.46D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -288.150372300000 -288.169995098117 -0.019622798118 -288.275376306953 -0.105381208835 -288.290631954282 -0.015255647329 -288.316672239614 -0.026040285332 -288.317101107391 -0.000428867776 -288.317123833710 -0.000022726320 -288.317099808647 0.000024025064 -288.317099858474 -0.000000049828 -288.317099846112 0.000000012363 -288.317099876732 -0.000000030621 -288.317099877021 -0.000000000289 -288.317099877108 -0.000000000086 -288.317099877120 -0.000000000012 -288.317099877 14 2.867964009070e+02 -1.219077067081e+03 3.688446283097e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8624712. IVT= 43194 IEndB= 43194 NGot= 4160749568 MDV= 4153036889 LenX= 4153036889 LenY= 4153028704 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8619557. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.16D-15 1.96D-09 XBig12= 2.30D+02 1.06D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.16D-15 1.96D-09 XBig12= 3.33D+01 1.84D+00. 48 vectors produced by pass 2 Test12= 3.16D-15 1.96D-09 XBig12= 1.41D-01 6.94D-02. 48 vectors produced by pass 3 Test12= 3.16D-15 1.96D-09 XBig12= 3.66D-05 9.40D-04. 23 vectors produced by pass 4 Test12= 3.16D-15 1.96D-09 XBig12= 1.60D-09 8.19D-06. 3 vectors produced by pass 5 Test12= 3.16D-15 1.96D-09 XBig12= 1.03D-13 5.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.816 -0.012 99.763 -0.004 0.006 35.741 189.350 -0.032 189.201 -0.015 0.028 54.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT183.900S Fri Jun 9 02:24:05 2017 -14.04864 -9.94094 -9.94093 -9.94092 -9.89191 -9.89190 -9.89185 -0.89124 -0.70533 -0.70531 -0.64723 -0.56387 -0.56386 -0.47196 -0.45458 -0.45458 -0.40211 -0.38119 -0.38116 -0.35916 -0.33282 -0.32572 -0.32570 -0.24517 -0.24513 -0.17144 -0.03715 -0.03712 0.03041 0.10256 0.10261 0.11213 0.13433 0.13436 0.13567 0.13627 0.17642 0.17644 0.20802 0.22280 0.22283 0.24466 0.26437 0.26589 0.26603 0.33021 0.33033 0.34396 0.35389 0.35395 0.36559 0.36686 0.36694 0.42038 0.42050 0.44850 0.48330 0.48349 0.49538 0.54254 0.55158 0.55166 0.57721 0.74961 0.77537 0.77549 0.85651 0.85653 0.88780 0.96848 0.96863 1.02834 1.11769 1.11789 1.17764 1.17773 1.18600 1.20519 1.31937 1.31948 1.49925 22.35845 22.40090 22.40094 22.65999 22.66005 22.66160 31.49600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C H H H H H H H H H -0.168251 -0.035197 -0.034864 -0.034856 -0.591266 -0.591461 -0.591343 0.231236 0.231080 0.231114 0.219666 0.231617 0.219653 0.231578 0.219669 0.231625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.168251 0.196039 0.196216 0.196257 -0.139983 -0.140230 -0.140049 0.00000 -6.75621381e-04 9.66140021e-05 -1.40752821e-01 9.98156166e+01 -1.21798990e-02 9.97634447e+01 -3.52704933e-03 6.28340258e-03 3.57409641e+01 -11.1534 -10.4524 0.0003 0.0005 0.0008 10.7839 126.6845 148.7043 152.2486 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 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 126.6606 148.6949 152.2224 266.3857 268.8474 318.1397 417.0757 568.9897 570.0942 672.4913 672.8304 715.8004 753.6576 861.5549 862.9513 864.2377 963.7331 974.6463 975.4705 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