Gaussian 09 GINC-KIMIK2076 CBGUSER 000037016 EM64L-G09RevD.01 4-May-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 238.1602999999999 0 1 AuxInfo=1/0/N:11,12,16,15,14,13,8,9,6,7,10,2,3,4,5,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1,14.1,15.1/rA:21SO1O1O1O1NNN2N2NCCC3C3C3C3HHHHH/rB:;;;;;;;s3s7;s4s5;s6;s7s11;s2s6s7;s1s6s8;s1s10;s8s15;s11;s11;s12;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2559.inp" -scrdir="/scratch/" chk=000037016.chk nprocshared=4 mem=3GB #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 000037016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 15 16 14 15 13 9 10 10 11 13 14 9 12 13 14 16 15 12 17 18 19 20 16 21 1.7176 1.715 1.2243 1.235 1.2648 1.2648 1.4596 1.4313 1.4085 1.4446 1.431 1.4072 1.3169 1.3812 1.3997 1.5195 1.0945 1.096 1.0943 1.0953 1.3792 1.0823 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 14 11 11 13 9 9 12 14 3 4 4 5 6 6 6 12 12 17 7 7 7 11 11 19 2 2 6 1 1 6 1 1 10 8 8 15 1 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 13 14 14 12 13 13 16 7 5 15 15 12 17 18 17 18 18 11 19 20 19 20 20 6 7 7 6 8 8 10 16 16 15 21 21 89.3033 109.9315 125.5953 124.3682 123.6707 122.5109 113.654 108.9863 111.0867 120.4252 119.7903 119.7845 105.7132 111.4296 108.5541 110.4941 110.7091 109.8621 103.3981 111.4297 108.9352 111.8433 111.2694 109.7992 129.3293 124.8068 105.8603 115.9715 116.2045 127.824 120.346 109.5896 130.0643 115.9163 118.6628 125.4208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 15 15 14 14 13 13 13 14 14 14 11 11 14 14 11 11 13 13 12 13 9 9 9 13 13 13 9 9 12 12 16 16 14 14 4 4 5 5 6 6 6 17 17 17 18 18 18 1 1 10 10 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 15 15 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 9 12 12 12 12 12 12 13 13 13 13 14 14 16 16 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 6 8 10 16 12 17 18 12 17 18 2 7 2 7 1 8 1 8 3 3 11 19 20 11 19 20 2 6 2 6 1 6 15 21 1 16 1 16 7 19 20 7 19 20 7 19 20 8 21 8 21 179.9384 -0.0017 179.9392 0.0025 -10.4288 -130.504 108.3822 173.1751 53.0998 -68.0139 -174.7381 4.582 1.7118 -178.9681 -4.0396 175.8923 -179.9343 -0.0024 -4.9596 179.999 174.7235 54.4335 -66.8551 -9.8407 -130.1307 108.5808 -1.461 179.1795 -176.9568 3.6838 0.0003 -179.9315 0.0018 -179.9794 -179.9249 -0.0028 0.0505 179.9726 11.8523 131.8598 -104.9352 132.5389 -107.4536 15.7514 -105.5184 14.4891 137.6941 -0.003 179.9768 -179.9316 0.0481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 126 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 21 21 21 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= 6105 NPrTT= 31725 LenC2= 5255 LenP2D= 17557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.77D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00292 0.00803 0.01169 0.01309 0.01696 0.01897 0.01996 0.02213 0.02305 0.03067 0.03248 0.03706 0.04344 0.05033 0.05715 0.05987 0.08441 0.08489 0.08681 0.10051 0.11093 0.13568 0.15893 0.20225 0.22865 0.23380 0.24041 0.24725 0.25001 0.25018 0.25268 0.25467 0.25766 0.28205 0.29951 0.33110 0.34124 0.34237 0.34305 0.34536 0.34887 0.35707 0.35829 0.39424 0.40712 0.42796 0.44099 0.44690 0.47337 0.48397 0.49995 0.57417 0.77246 0.78735 0.89080 0.94124 RFO step: Lambda=-1.59283475D-08. 1 2 0.00081775 0.00000050 0.00000395 0.00000393 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.52263 3.41898 2.33321 2.41225 2.44681 2.45429 2.81146 2.72202 2.61112 2.65680 2.79078 2.71484 2.51561 2.61324 2.71485 2.93559 2.08649 2.08764 2.08369 2.08484 2.63005 2.06020 1.48218 1.97837 2.12026 2.18433 2.17444 2.09596 2.01269 1.94682 1.95065 2.18307 2.05089 2.04923 1.82788 1.92067 1.91832 1.94981 1.94997 1.89656 1.79481 1.92137 1.91963 1.97397 1.97251 1.88059 2.24871 2.22572 1.80875 2.06705 2.01362 2.20251 2.10530 1.95892 2.21896 2.02324 2.09666 2.16329 -3.14122 0.00016 3.13853 -0.00089 -0.05741 -2.15548 2.03964 3.10619 1.00812 -1.07995 -3.11327 0.02733 0.00536 -3.13721 0.01641 -3.12494 -3.10047 0.04137 -0.00439 -3.13017 3.10632 0.99829 -1.07136 -0.05041 -2.15844 2.05509 0.00162 -3.13900 -3.12557 0.01699 0.00062 -3.14120 -0.00138 -3.14109 3.14131 -0.00280 -0.00026 3.13881 0.06071 2.13230 -2.00810 2.13926 -2.07233 0.07045 -2.01510 0.05649 2.19928 0.00151 3.14114 -3.13774 0.00190 0.00001 0.00001 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00013 0.00000 -0.00001 -0.00005 0.00000 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00002 0.00003 0.00003 0.00012 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00003 -0.00003 0.00002 0.00003 -0.00004 0.00005 0.00000 0.00000 0.00001 0.00006 -0.00003 -0.00004 0.00008 0.00007 -0.00014 -0.00003 0.00003 0.00000 -0.00005 -0.00006 0.00002 0.00006 0.00017 0.00020 0.00014 0.00012 0.00014 0.00008 -0.00011 -0.00013 -0.00005 -0.00007 0.00028 0.00030 0.00022 0.00024 0.00023 -0.00020 -0.00034 -0.00035 -0.00040 0.00007 0.00006 0.00001 0.00040 0.00042 0.00001 0.00003 0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00006 0.00000 -0.00005 -0.00013 -0.00017 -0.00012 -0.00016 -0.00019 -0.00014 -0.00014 -0.00017 -0.00012 -0.00005 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00005 -0.00005 0.00002 0.00003 0.00004 -0.00004 0.00007 -0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00004 -0.00002 -0.00003 0.00006 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00009 0.00008 0.00000 0.00000 0.00130 0.00132 0.00132 0.00085 0.00086 0.00087 -0.00058 -0.00056 -0.00010 -0.00009 0.00026 0.00007 -0.00025 -0.00044 0.00026 -0.00041 0.00060 0.00063 0.00062 0.00124 0.00127 0.00126 0.00014 0.00013 -0.00047 -0.00048 -0.00014 0.00005 0.00014 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00143 -0.00147 -0.00150 -0.00149 -0.00152 -0.00155 -0.00148 -0.00152 -0.00155 -0.00007 0.00006 -0.00008 0.00006 0.00005 -0.00010 -0.00001 -0.00006 -0.00010 0.00002 0.00004 0.00000 -0.00004 0.00011 -0.00001 -0.00004 0.00005 0.00000 0.00013 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00003 0.00002 -0.00005 0.00005 0.00001 -0.00005 0.00005 -0.00004 -0.00001 0.00006 0.00002 -0.00009 0.00003 -0.00007 0.00005 -0.00002 -0.00005 0.00005 0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00005 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 0.00005 0.00006 -0.00011 0.00000 0.00002 -0.00002 -0.00013 0.00002 0.00002 0.00005 0.00147 0.00151 0.00146 0.00096 0.00100 0.00095 -0.00068 -0.00069 -0.00015 -0.00016 0.00054 0.00037 -0.00003 -0.00021 0.00049 -0.00060 0.00026 0.00028 0.00023 0.00131 0.00133 0.00127 0.00054 0.00055 -0.00046 -0.00045 -0.00009 0.00008 0.00014 -0.00003 -0.00004 -0.00008 -0.00001 -0.00005 -0.00157 -0.00163 -0.00161 -0.00164 -0.00171 -0.00169 -0.00162 -0.00169 -0.00167 -0.00012 0.00005 -0.00008 0.00009 3.52269 3.41888 2.33320 2.41220 2.44671 2.45431 2.81149 2.72201 2.61108 2.65691 2.79076 2.71480 2.51566 2.61324 2.71497 2.93560 2.08649 2.08761 2.08370 2.08481 2.63002 2.06020 1.48216 1.97838 2.12021 2.18438 2.17445 2.09590 2.01275 1.94677 1.95064 2.18313 2.05092 2.04914 1.82791 1.92061 1.91837 1.94979 1.94992 1.89661 1.79482 1.92131 1.91969 1.97397 1.97245 1.88064 2.24870 2.22573 1.80875 2.06709 2.01363 2.20247 2.10535 1.95898 2.21885 2.02324 2.09668 2.16327 -3.14136 0.00018 3.13854 -0.00084 -0.05593 -2.15397 2.04110 3.10715 1.00911 -1.07900 -3.11396 0.02664 0.00522 -3.13737 0.01696 -3.12457 -3.10050 0.04116 -0.00390 -3.13077 3.10658 0.99857 -1.07113 -0.04910 -2.15712 2.05637 0.00216 -3.13846 -3.12603 0.01654 0.00053 -3.14112 -0.00124 -3.14112 3.14127 -0.00288 -0.00027 3.13876 0.05914 2.13067 -2.00971 2.13762 -2.07404 0.06877 -2.01672 0.05481 2.19761 0.00139 3.14119 -3.13782 0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.003417 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.865104e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 15 16 14 15 13 9 10 10 11 13 14 9 12 13 14 16 15 12 17 18 19 20 16 21 1.8641 1.8092 1.2347 1.2765 1.2948 1.2988 1.4878 1.4404 1.3817 1.4059 1.4768 1.4366 1.3312 1.3829 1.4366 1.5534 1.1041 1.1047 1.1026 1.1033 1.3918 1.0902 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 14 11 11 13 9 9 12 14 3 4 4 5 6 6 6 12 12 17 7 7 7 11 11 19 2 2 6 1 1 6 1 1 10 8 8 15 1 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 13 14 14 12 13 13 16 7 5 15 15 12 17 18 17 18 18 11 19 20 19 20 20 6 7 7 6 8 8 10 16 16 15 21 21 84.9228 113.352 121.4818 125.1529 124.586 120.0895 115.3189 111.5444 111.764 125.0806 117.5074 117.4121 104.7298 110.0466 109.9115 111.716 111.7249 108.6652 102.835 110.0866 109.987 113.0999 113.0166 107.7501 128.8418 127.5245 103.6337 118.4335 115.3719 126.1946 120.6249 112.2378 127.1371 115.923 120.1297 123.9472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 15 15 14 14 13 13 13 14 14 14 11 11 14 14 11 11 13 13 12 13 9 9 9 13 13 13 9 9 12 12 16 16 14 14 4 4 5 5 6 6 6 17 17 17 18 18 18 1 1 10 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 14 14 15 15 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 9 12 12 12 12 12 12 13 13 13 13 14 14 16 16 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 6 8 10 16 12 17 18 12 17 18 2 7 2 7 1 8 1 8 3 3 11 19 20 11 19 20 2 6 2 6 1 6 15 21 1 16 1 16 7 19 20 7 19 20 7 19 20 8 21 8 -179.9788 0.0089 179.8244 -0.051 -3.2892 -123.5001 116.8625 177.9716 57.7608 -61.8766 -178.3775 1.5661 0.3074 -179.7491 0.9405 -179.0457 -177.6437 2.3701 -0.2515 -179.3455 177.9792 57.1976 -61.3845 -2.888 -123.6696 117.7483 0.0929 -179.8516 -179.0819 0.9735 0.0358 -179.9777 -0.0789 -179.9711 179.9841 -0.1606 -0.0148 179.8405 3.4784 122.172 -115.0554 122.5704 -118.736 4.0367 -115.4568 3.2368 126.0095 0.0865 179.9741 -179.779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1602999999999 AuxInfo=1/0/N:11,12,16,15,14,13,8,9,6,7,10,2,3,4,5,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1,14.1,15.1/rA:21SO1O1O1O1NNN2N2NCCC3C3C3C3HHHHH/rB:;;;;;;;s3s7;s4s5;s6;s7s11;s2s6s7;s1s6s8;s1s10;s8s15;s11;s11;s12;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701756 0.000000 6.986593 4.093152 0.000000 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74105 1.22732 0.97795 1.00596 1.10712 0.79956 1.79121 1.80020 1.80659 0.21081 0.20885 0.20866 0.62148 0.74554 0.81596 0.24502 0.45620 0.79809 1.13254 0.85911 0.98412 0.83806 1.31553 1.04603 1.01940 0.40968 0.18825 0.34564 1.13268 0.85892 0.99195 0.91498 1.15935 1.19124 0.96969 0.31294 0.29918 0.35102 1.13271 0.85885 0.98860 0.92904 1.10297 1.14902 1.05398 0.30203 0.31710 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0.20695 0.51061 0.20657 0.51345 0.20776 0.50722 0.18350 2.5404 4.7046 -0.0082 5.3467 -141.4839 -102.0622 -93.2553 17.9771 0.1330 -0.1740 -29.2168 10.2050 19.0119 17.9771 0.1330 -0.1740 93.2481 -13.3495 0.2198 15.2497 -16.8062 -0.6463 15.0885 -6.9838 0.2971 -0.6678 -7273.3229 -785.1431 -101.6290 116.7182 -1.8846 107.5733 -0.0950 0.2957 0.3794 -1116.6729 -882.7152 -140.2824 -1.8257 -1.7922 4.6733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1602999999999 AuxInfo=1/0/N:11,12,16,15,14,13,8,9,6,7,10,2,3,4,5,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1,14.1,15.1/rA:21SO1O1O1O1NNN2N2NCCC3C3C3C3HHHHH/rB:;;;;;;;s3s7;s4s5;s6;s7s11;s2s6s7;s1s6s8;s1s10;s8s15;s11;s11;s12;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861149 0.000000 7.108972 4.156876 0.000000 4.007308 7.191286 10.575459 0.000000 2.983697 7.456085 10.090249 2.301354 0.000000 2.799441 2.414558 4.464315 6.129648 5.713892 0.000000 4.991344 2.397744 2.221925 8.354361 7.950864 2.261481 0.000000 2.715430 2.954321 6.545388 4.242543 4.677355 2.419453 4.354411 0.000000 6.376587 2.903247 1.276510 9.592173 9.318309 3.605618 1.405917 5.454411 0.000000 2.825857 6.640163 9.688412 1.294798 1.298757 5.226474 7.486168 3.729303 8.792883 0.000000 3.068799 3.644410 4.195407 6.929990 6.023824 1.487758 2.369272 3.763179 3.741936 5.847526 0.000000 4.606805 3.648129 2.717705 8.379900 7.573266 2.408714 1.476815 4.820088 2.552402 7.348065 1.553448 0.000000 4.187318 1.234682 3.557389 7.137634 7.016427 1.440429 1.436632 2.999348 2.462877 6.386218 2.446865 2.461617 0.000000 1.864097 3.015035 5.824887 4.753715 4.521993 1.381746 3.606765 1.331204 4.892868 3.900361 2.503945 3.737212 2.505182 0.000000 1.809246 5.218419 8.294936 2.336384 2.338526 3.831721 6.082243 2.352036 7.370417 1.436635 4.597948 6.044547 4.952804 2.480180 0.000000 2.667638 4.318592 7.882383 2.875161 3.658295 3.579859 5.672110 1.382866 6.820651 2.532819 4.723851 5.973120 4.358894 2.244203 1.391764 0.000000 2.925775 4.347242 4.840422 6.813231 5.722998 2.135104 3.155963 4.074383 4.478978 5.677671 1.104122 2.213945 3.206046 2.803066 4.544048 4.858328 0.000000 2.968993 4.294980 4.785920 6.861992 5.774873 2.133857 3.105316 4.100532 4.413971 5.727248 1.104729 2.214518 3.161966 2.828208 4.588513 4.895025 1.794505 0.000000 5.204526 4.340552 2.699802 9.031292 8.117160 3.200493 2.124926 5.576438 2.855665 7.968337 2.230039 1.102640 3.217197 4.478183 6.706670 6.697858 2.969049 2.395694 0.000000 5.167799 4.300031 2.755000 8.959333 8.073076 3.150101 2.124136 5.493877 2.880649 7.907972 2.229480 1.103251 3.179253 4.415294 6.643231 6.617292 2.394451 3.006591 1.781771 0.000000 3.723210 4.841425 8.670040 2.709750 4.148048 4.528763 6.495140 2.148115 7.541730 2.878000 5.758970 6.936785 5.113398 3.257083 2.195493 1.090210 5.912397 5.948888 7.669576 7.580091 0.000000 1.6759927 0.2056137 0.1835943 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= 168 168 168 168 169 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 31725 LenC2= 5237 LenP2D= 17413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.08D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 168 168 168 168 169 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1202.61768316508 -1201.62809796822 0.989585196864 -1202.28367419950 -0.655576231287 -1202.39657034007 -0.112896140566 -1203.06622956922 -0.669659229155 -1203.02773529477 0.038494274456 -1203.08895388845 -0.061218593677 -1203.11292605347 -0.023972165026 -1203.11404435605 -0.001118302579 -1203.11415002358 -0.000105667525 -1203.11417630616 -0.000026282583 -1203.11417925058 -0.000002944424 -1203.11416862760 0.000010622985 -1203.11416845857 0.000000169031 -1203.11416862544 -0.000000166870 -1203.11416875514 -0.000000129707 -1203.11416880473 -0.000000049587 -1203.11416880936 -0.000000004629 -1203.11416881008 -0.000000000721 -1203.11416881011 -0.000000000028 -1203.11416881012 -0.000000000015 -1203.11416881 21 1.200034778209e+03 -5.204848115056e+03 1.614098297477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.99489270e-01 1.85091319e+00 -3.22739018e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.004052881 0.080261811 -0.000870283 -0.006357096 -0.024235967 0.000280991 0.029683199 0.027832638 0.002116228 -0.018011233 -0.040714988 0.000364942 0.006454089 0.048121926 -0.000379468 -0.004901549 -0.026431497 0.004590332 0.012953827 -0.007834673 -0.001846450 -0.004072107 -0.022521375 0.000197788 -0.032917941 -0.027991104 -0.003109835 -0.014958660 -0.005650505 0.000069065 -0.017585375 0.013598729 -0.005432801 0.007753342 0.016729053 0.004081600 -0.000156336 -0.010189293 -0.000703281 0.053110574 0.003298326 -0.000977419 -0.002807161 -0.020557388 0.000188883 -0.001192930 -0.022053820 0.000483519 -0.004766429 0.004512712 0.002122392 -0.003195022 0.006370490 -0.004209153 0.004616634 0.004197600 -0.000773486 0.004786744 0.006608863 0.003735539 -0.004383689 -0.003351538 0.000070899 0.080261811 0.018568628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.13983839198 -1203.13986467369 -0.000026281709 -1203.13986429200 0.000000381684 -1203.13986407608 0.000000215926 -1203.13986514939 -0.000001073307 -1203.13986524040 -0.000000091017 -1203.13986524626 -0.000000005859 -1203.13986524758 -0.000000001322 -1203.13986524770 -0.000000000111 -1203.13986524770 -0.000000000004 -1203.13986524769 0.000000000010 -1203.13986525 11 1.198904757757e+03 -5.163605934895e+03 1.594316872684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.178941 -18.831468 -18.814224 -18.814072 -18.801772 -14.232530 -14.161672 -14.121747 -14.120001 -14.056889 -10.093105 -10.058505 -10.016498 -10.015382 -10.005949 -9.995499 -7.779557 -5.801453 -5.797511 -5.790443 -1.123928 -1.097584 -1.033987 -0.973143 -0.968280 -0.944838 -0.903028 -0.808549 -0.776664 -0.749698 -0.713265 -0.692202 -0.648372 -0.600283 -0.561873 -0.537782 -0.522867 -0.513970 -0.496487 -0.490475 -0.488359 -0.474296 -0.455426 -0.452164 -0.447360 -0.439942 -0.423920 -0.411474 -0.401630 -0.394860 -0.381899 -0.368018 -0.324809 -0.301635 -0.294927 -0.288873 -0.279138 -0.275280 -0.262285 -0.250239 -0.249924 -0.231669 -0.161993 -0.146845 -0.090117 -0.078719 -0.045224 -0.027950 -0.019342 -0.001319 0.030543 0.057118 0.059351 0.073368 0.085343 0.089327 0.099782 0.101686 0.112227 0.137620 0.159337 0.168160 0.174357 0.191956 0.197064 0.203187 0.219587 0.232481 0.235182 0.238067 0.255095 0.261194 0.266172 0.287228 0.288794 0.296350 0.314461 0.328240 0.334129 0.349645 0.365738 0.369991 0.381935 0.391096 0.404205 0.418791 0.453805 0.465606 0.474216 0.489337 0.497127 0.498121 0.510338 0.527678 0.531964 0.551293 0.562973 0.568256 0.579223 0.584183 0.601597 0.617112 0.622728 0.660044 0.664456 0.688534 0.705310 0.716582 0.726168 0.741963 0.757178 0.784790 0.806290 0.812790 0.823469 0.840784 0.859668 0.874470 0.897140 0.904401 0.944550 0.982050 0.991839 0.996192 1.035335 1.081523 1.110819 1.185347 1.222018 1.261120 1.295117 1.335161 1.405562 1.465844 1.524733 1.552717 1.628720 1.720409 5.039717 5.068846 5.206570 7.413915 22.291278 22.355626 22.377414 22.447223 22.544555 22.576359 31.276215 31.307538 31.407899 31.428498 31.479638 41.423588 41.433845 41.487723 41.536200 191.681902 121.095874 29.116794 29.116920 29.117165 29.116525 22.047185 22.049170 22.044866 22.043057 22.045549 15.958633 15.956120 15.953793 15.957952 15.957402 15.954939 18.393375 17.455379 17.460478 17.472251 2.479094 2.450335 2.383661 2.156007 2.803500 1.999639 2.164745 2.120510 1.867563 2.025242 2.164102 1.902316 1.851807 2.074201 1.940495 1.722703 1.047415 2.357262 2.182023 1.624169 1.659656 2.080432 1.421187 1.887874 2.313117 1.299825 1.721911 2.358053 1.517915 1.536964 1.983234 2.112964 1.643344 1.812218 2.120617 2.116905 2.455709 2.424201 2.398602 1.920880 2.423878 2.612674 2.404602 2.524910 2.303894 2.195543 2.295532 2.841955 2.057784 1.948931 1.162847 2.636425 3.288226 2.040580 2.664458 1.639350 2.210091 1.742592 1.928124 2.044730 2.241177 1.077381 2.008939 1.765943 1.863600 2.591516 2.470972 1.324508 1.850277 2.230720 2.056468 1.865360 1.220208 1.232386 1.982687 2.354126 2.095273 1.492711 2.084496 2.956652 2.554734 1.538914 2.296452 2.353038 1.984998 3.070650 1.973351 2.967720 2.861446 2.623880 2.243452 2.217435 2.683674 2.566097 2.434707 2.136248 2.447491 2.093370 2.522485 2.166063 2.336753 2.297785 2.175762 2.407006 2.568367 2.370306 2.397845 2.341525 2.433265 2.607762 2.576265 2.625313 2.551536 2.783265 2.806734 2.679440 2.608263 2.762090 3.066429 2.604889 2.921662 2.908027 2.920514 2.601035 2.756504 2.945159 2.672142 2.992159 3.144387 3.536568 3.936088 3.899248 4.001888 3.734547 4.906091 4.905541 5.115118 5.360663 13.832773 13.878389 13.867041 29.813451 57.398316 57.398249 57.401212 57.410581 57.381177 57.397321 80.084209 80.067062 80.064206 80.074250 80.070022 105.848984 105.851729 105.845407 105.839138 495.329528 1.198904757757D+03 PT2830.100S Thu May 4 17:21:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N N N C C C C C C H H H H H 0.432458 -0.138346 -0.181945 -0.197237 -0.209330 -0.182039 -0.202723 0.043753 0.142094 0.101031 -0.388991 -0.422978 0.295933 -0.145801 -0.113348 -0.249839 0.268677 0.277750 0.282813 0.278786 0.309281 0.00000 -14.23253 -14.16167 -14.12175 -14.12000 -14.05689 -10.09310 -10.05851 -10.01650 -10.01538 -10.00595 -9.99550 -7.77956 -5.80145 -5.79751 -5.79044 -1.12393 -1.09758 -1.03399 -0.97314 -0.96828 -0.94484 -0.90303 -0.80855 -0.77666 -0.74970 -0.71327 -0.69220 -0.64837 -0.60028 -0.56187 -0.53778 -0.52287 -0.51397 -0.49649 -0.49048 -0.48836 -0.47430 -0.45543 -0.45216 -0.44736 -0.43994 -0.42392 -0.41147 -0.40163 -0.39486 -0.38190 -0.36802 -0.32481 -0.30163 -0.29493 -0.28887 -0.27914 -0.27528 -0.26229 -0.25024 -0.24992 -0.23167 -0.16199 -0.14684 -0.09012 -0.07872 -0.04522 -0.02795 -0.01934 -0.00132 0.03054 0.05712 0.05935 0.07337 0.08534 0.08933 0.09978 0.10169 0.11223 0.13762 0.15934 0.16816 0.17436 0.19196 0.19706 0.20319 0.21959 0.23248 0.23518 0.23807 0.25510 0.26119 0.26617 0.28723 0.28879 0.29635 0.31446 0.32824 0.33413 0.34964 0.36574 0.36999 0.38193 0.39110 0.40420 0.41879 0.45380 0.46561 0.47422 0.48934 0.49713 0.49812 0.51034 0.52768 0.53196 0.55129 0.56297 0.56826 0.57922 0.58418 0.60160 0.61711 0.62273 0.66004 0.66446 0.68853 0.70531 0.71658 0.72617 0.74196 0.75718 0.78479 0.80629 0.81279 0.82347 0.84078 0.85967 0.87447 0.89714 0.90440 0.94455 0.98205 0.99184 0.99619 1.03533 1.08152 1.11082 1.18535 1.22202 1.26112 1.29512 1.33516 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74112 1.22721 0.97950 1.00535 1.11052 0.83640 1.78967 1.79652 1.80728 0.21158 0.21023 0.20922 0.59331 0.68630 0.81476 0.30607 0.49158 0.84806 1.13259 0.85905 0.98865 0.84364 1.30881 1.03606 1.01866 0.40487 0.18984 0.34660 1.13275 0.85888 0.99373 0.92883 1.12670 1.19448 0.97017 0.31688 0.32938 0.36343 1.13279 0.85880 0.99344 0.93500 1.15976 1.06034 1.05811 0.34305 0.28852 0.37288 1.13279 0.85880 0.99282 0.93523 1.34168 0.88559 1.04976 0.44182 0.19729 0.37740 1.15917 0.83106 0.82360 0.69907 0.96067 0.96238 1.16920 0.08471 0.05503 0.41347 1.15941 0.83073 0.84798 0.71233 0.94364 0.94904 1.13132 0.09178 0.10628 0.42566 1.15976 0.83029 0.89016 0.75183 0.98280 1.05001 0.89251 0.02363 0.11695 0.28212 1.16061 0.82941 0.97582 0.86967 0.80016 1.09042 0.76008 0.02615 0.14692 0.21374 1.15962 0.83054 0.89324 0.62560 0.98654 0.95433 0.98240 0.13681 0.03763 0.30265 1.17429 0.81427 0.73392 0.65783 0.87972 0.77716 0.98687 0.07001 0.04776 0.23766 1.17426 0.81427 0.73398 0.64149 0.88186 0.77995 0.98985 0.09694 0.05317 0.24333 1.17446 0.81439 0.79523 0.10478 0.82945 0.87155 0.79642 0.13099 0.02919 0.14348 1.17448 0.81418 0.77650 0.43666 0.85203 0.85861 0.82581 0.00062 0.13552 0.24052 1.17436 0.81411 0.76161 0.48084 0.78636 0.88063 0.91834 -0.03589 0.00274 0.28502 1.17443 0.81414 0.77541 0.46049 0.85968 0.95985 0.76224 0.14820 0.09109 0.17723 0.51028 0.21400 0.51039 0.21242 0.50734 0.20846 0.50784 0.20834 0.50260 0.19048 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N N N C C C C C C H H H H H 0.335316 -0.128761 -0.215221 -0.202702 -0.213181 -0.158369 -0.198167 0.019930 0.127011 0.090641 -0.379495 -0.409091 0.310062 -0.114955 -0.068121 -0.222751 0.275722 0.277192 0.284195 0.283823 0.306922 0.00000 1.00153703e+00 1.90779140e+00 2.45926102e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5457 4.8491 0.0625 5.4771 -144.7736 -100.6881 -94.1790 17.9157 -0.4207 0.1183 -31.5600 12.5254 19.0346 17.9157 -0.4207 0.1183 77.4119 -12.9839 3.1712 18.5990 -10.5020 2.9877 17.3162 -8.0492 1.5242 -0.8339 -7544.1420 -818.8043 -103.4947 131.4322 -32.9865 116.0906 5.2290 -17.1115 5.6297 -1139.5898 -908.1739 -146.7701 3.5421 -8.1381 9.1379 0 -1203.1398652 2.62E-9 2.06E-5 -23.4641071,9.3123491,14.151758,13.319878,-0.3127803,0.0879229 C01 [X(C6H5N5O4S1)] 1.001537 1.9077914 0.0245926 @ 0.000000731 0.000016374 -0.000002308 -0.000006267 0.000014033 0.000000353 -0.000032097 -0.000038151 -0.000000566 0.000030638 0.000041916 -0.000003360 0.000005951 0.000019132 0.000000724 -0.000040382 -0.000023947 -0.000004153 -0.000049050 0.000013880 0.000022004 -0.000015456 -0.000028788 -0.000004865 0.000058077 0.000008144 -0.000015791 -0.000049331 -0.000044234 0.000008961 0.000010458 0.000019205 0.000005142 0.000000735 -0.000000722 -0.000005503 0.000041640 -0.000017070 -0.000010664 0.000019491 0.000035564 0.000002799 0.000012854 -0.000018843 -0.000006744 0.000009775 0.000022851 0.000011301 0.000006838 -0.000008611 0.000003968 0.000006895 -0.000002270 0.000004496 0.000002147 -0.000007404 -0.000001411 -0.000007163 -0.000006039 -0.000000086 -0.000006483 0.000004980 -0.000004296 238.1602999999999 AuxInfo=1/0/N:11,12,16,15,14,13,8,9,6,7,10,2,3,4,5,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1,14.1,15.1/rA:21SO1O1O1O1NNN2N2NCCC3C3C3C3HHHHH/rB:;;;;;;;s3s7;s4s5;s6;s7s11;s2s6s7;s1s6s8;s1s10;s8s15;s11;s11;s12;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000037016 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H5N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1602999999999 0 1 AuxInfo=1/0/N:11,12,16,15,14,13,8,9,6,7,10,2,3,4,5,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1,14.1,15.1/rA:21SO1O1O1O1NNN2N2NCCC3C3C3C3HHHHH/rB:;;;;;;;s3s7;s4s5;s6;s7s11;s2s6s7;s1s6s8;s1s10;s8s15;s11;s11;s12;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20896.inp" -scrdir="/scratch/" chk=000037016-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 000037016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000063 0.000021 0.023012 0.008117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163039e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.2444090264 178 416 178 62 62 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1602999999999 AuxInfo=1/0/N:11,12,16,15,14,13,8,9,6,7,10,2,3,4,5,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1,14.1,15.1/rA:21SO1O1O1O1NNN2N2NCCC3C3C3C3HHHHH/rB:;;;;;;;s3s7;s4s5;s6;s7s11;s2s6s7;s1s6s8;s1s10;s8s15;s11;s11;s12;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861149 0.000000 7.108973 4.156877 0.000000 4.007308 7.191285 10.575460 0.000000 2.983697 7.456085 10.090249 2.301354 0.000000 2.799440 2.414558 4.464316 6.129648 5.713892 0.000000 4.991344 2.397744 2.221926 8.354361 7.950865 2.261482 0.000000 2.715430 2.954321 6.545389 4.242544 4.677356 2.419453 4.354411 0.000000 6.376588 2.903248 1.276511 9.592173 9.318309 3.605618 1.405917 5.454410 0.000000 2.825856 6.640163 9.688412 1.294799 1.298757 5.226474 7.486168 3.729304 8.792883 0.000000 3.068798 3.644410 4.195408 6.929990 6.023823 1.487758 2.369272 3.763179 3.741937 5.847525 0.000000 4.606805 3.648129 2.717705 8.379900 7.573267 2.408714 1.476816 4.820089 2.552402 7.348065 1.553449 0.000000 4.187318 1.234682 3.557390 7.137634 7.016427 1.440429 1.436632 2.999348 2.462877 6.386218 2.446865 2.461617 0.000000 1.864096 3.015035 5.824887 4.753715 4.521993 1.381746 3.606764 1.331205 4.892868 3.900361 2.503944 3.737212 2.505182 0.000000 1.809245 5.218419 8.294936 2.336385 2.338527 3.831720 6.082243 2.352037 7.370417 1.436635 4.597947 6.044547 4.952804 2.480180 0.000000 2.667637 4.318591 7.882383 2.875162 3.658295 3.579858 5.672110 1.382866 6.820651 2.532819 4.723850 5.973120 4.358893 2.244203 1.391764 0.000000 2.925775 4.347242 4.840422 6.813231 5.722998 2.135104 3.155963 4.074383 4.478977 5.677671 1.104122 2.213945 3.206046 2.803065 4.544048 4.858328 0.000000 2.968994 4.294980 4.785920 6.861992 5.774873 2.133857 3.105316 4.100532 4.413971 5.727248 1.104729 2.214518 3.161966 2.828208 4.588513 4.895025 1.794504 0.000000 5.204526 4.340552 2.699802 9.031293 8.117160 3.200494 2.124927 5.576438 2.855665 7.968337 2.230040 1.102640 3.217198 4.478183 6.706670 6.697858 2.969048 2.395693 0.000000 5.167799 4.300031 2.755000 8.959333 8.073075 3.150101 2.124136 5.493876 2.880649 7.907972 2.229481 1.103251 3.179253 4.415293 6.643231 6.617292 2.394450 3.006590 1.781771 0.000000 3.723209 4.841425 8.670040 2.709750 4.148049 4.528762 6.495140 2.148115 7.541730 2.878000 5.758969 6.936785 5.113398 3.257083 2.195493 1.090210 5.912397 5.948888 7.669576 7.580091 0.000000 C6H5N5O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1602999999999 AuxInfo=1/0/N:11,12,16,15,14,13,8,9,6,7,10,2,3,4,5,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,12.1,13.1,14.1,15.1/rA:21SO1O1O1O1NNN2N2NCCC3C3C3C3HHHHH/rB:;;;;;;;s3s7;s4s5;s6;s7s11;s2s6s7;s1s6s8;s1s10;s8s15;s11;s11;s12;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6759927 0.2056137 0.1835943 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= 6105 NPrTT= 31725 LenC2= 5237 LenP2D= 17413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.08D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 169 169 169 169 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1202.61902893109 -1201.15343798298 1.465590948120 -1201.95109923449 -0.797661251517 -1202.07333825447 -0.122239019978 -1203.09311307953 -1.019774825065 -1203.04179014498 0.051322934552 -1203.11829501184 -0.076504866858 -1203.13939030845 -0.021095296609 -1203.13953899921 -0.000148690765 -1203.13984562816 -0.000306628945 -1203.13986367211 -0.000018043954 -1203.13986729765 -0.000003625532 -1203.13986246279 0.000004834861 -1203.13986190783 0.000000554958 -1203.13986252174 -0.000000613918 -1203.13986255970 -0.000000037952 -1203.13986267843 -0.000000118729 -1203.13986268966 -0.000000011235 -1203.13986269123 -0.000000001565 -1203.13986269130 -0.000000000079 -1203.13986269131 -0.000000000007 -1203.13986269 21 1.198904756107e+03 -5.163605883770e+03 1.594316855945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 402653184 MDV= 275630771 LenX= 275630771 LenY= 275598646 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780486. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.09D-14 1.52D-09 XBig12= 1.19D+03 2.82D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 6.58D+02 5.97D+00. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 2.87D+00 2.28D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 7.47D-03 9.10D-03. 61 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 3.47D-06 2.35D-04. 24 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 3.88D-10 2.51D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 1.21D-13 7.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 340 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.360 -0.284 135.799 -0.016 0.379 55.595 598.142 -22.508 398.220 -0.513 2.740 86.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT935.300S Thu May 4 17:26:39 2017 -88.17894 -18.83147 -18.81422 -18.81407 -18.80177 -14.23253 -14.16167 -14.12175 -14.12000 -14.05689 -10.09311 -10.05851 -10.01650 -10.01538 -10.00595 -9.99550 -7.77956 -5.80145 -5.79751 -5.79044 -1.12393 -1.09758 -1.03399 -0.97314 -0.96828 -0.94484 -0.90303 -0.80855 -0.77666 -0.74970 -0.71327 -0.69220 -0.64837 -0.60028 -0.56187 -0.53778 -0.52287 -0.51397 -0.49649 -0.49048 -0.48836 -0.47430 -0.45543 -0.45216 -0.44736 -0.43994 -0.42392 -0.41147 -0.40163 -0.39486 -0.38190 -0.36802 -0.32481 -0.30164 -0.29493 -0.28887 -0.27914 -0.27528 -0.26228 -0.25024 -0.24992 -0.23167 -0.16199 -0.14684 -0.09012 -0.07872 -0.04522 -0.02795 -0.01934 -0.00132 0.03054 0.05712 0.05935 0.07337 0.08534 0.08933 0.09978 0.10169 0.11223 0.13762 0.15934 0.16816 0.17436 0.19196 0.19706 0.20319 0.21959 0.23249 0.23518 0.23806 0.25509 0.26119 0.26618 0.28722 0.28880 0.29635 0.31446 0.32824 0.33413 0.34964 0.36574 0.36999 0.38194 0.39110 0.40421 0.41879 0.45380 0.46561 0.47422 0.48934 0.49713 0.49812 0.51034 0.52768 0.53197 0.55129 0.56297 0.56826 0.57922 0.58418 0.60160 0.61711 0.62273 0.66004 0.66446 0.68853 0.70531 0.71658 0.72617 0.74196 0.75718 0.78479 0.80629 0.81279 0.82347 0.84078 0.85967 0.87447 0.89714 0.90440 0.94455 0.98205 0.99183 0.99619 1.03533 1.08152 1.11082 1.18535 1.22202 1.26112 1.29512 1.33516 1.40556 1.46584 1.52473 1.55272 1.62872 1.72041 5.03972 5.06885 5.20657 7.41391 22.29128 22.35563 22.37741 22.44722 22.54455 22.57636 31.27621 31.30754 31.40790 31.42850 31.47964 41.42359 41.43385 41.48772 41.53620 191.68190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N N N C C C C C C H H H H H 0.335329 -0.128758 -0.215219 -0.202702 -0.213183 -0.158358 -0.198167 0.019932 0.127007 0.090641 -0.379515 -0.409085 0.310059 -0.114960 -0.068119 -0.222760 0.275726 0.277197 0.284194 0.283820 0.306922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N N N N N C C C C C C 0.335329 -0.128758 -0.215219 -0.202702 -0.213183 -0.158358 -0.198167 0.019932 0.127007 0.090641 0.173408 0.158929 0.310059 -0.114960 -0.068119 0.084162 0.00000 -9.88967406e-01 -1.91398601e+00 4.42547470e-02 2.82360367e+02 -2.84068756e-01 1.35798963e+02 -1.59501107e-02 3.79219739e-01 5.55953010e+01 -1.2003 -0.0012 -0.0006 0.0009 2.5776 8.9865 12.2144 35.6062 66.2511 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 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