Gaussian 09 GINC-KIMIK2030 CBGUSER 000069228 EM64L-G09RevD.01 3-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 214.13229999999993 0 1 AuxInfo=1/0/N:12,14,10,9,11,13,8,3,6,7,2,4,5,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:19SOOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24990.inp" -scrdir="/scratch/" chk=000069228.chk nprocshared=4 mem=7GB #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 000069228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 (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 1 1 1 1 2 3 3 6 7 8 9 9 10 10 11 12 12 13 14 2 4 5 9 18 13 19 8 8 11 10 12 11 15 13 14 16 14 17 1.635 1.4558 1.4547 1.7459 0.9862 1.3633 0.9692 1.2539 1.2538 1.422 1.395 1.3949 1.3949 1.0869 1.3949 1.3949 1.0862 1.3948 1.0866 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 2 2 2 4 4 5 1 13 6 6 7 1 1 10 9 9 11 8 8 10 9 9 14 3 3 11 12 12 13 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 9 5 9 9 18 19 7 11 11 10 12 12 11 15 15 10 13 13 14 16 16 11 14 14 13 17 17 106.9404 108.071 105.2365 120.6482 108.0005 106.9617 115.3785 110.6847 122.1954 118.8989 118.9057 120.0288 119.9698 120.0014 119.9893 119.0892 120.9192 119.2365 120.7582 120.0052 120.0054 121.335 118.6575 121.0904 118.9045 120.0051 119.9936 119.6313 120.375 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 4 5 9 2 2 4 4 5 5 19 19 6 6 7 7 1 1 12 12 1 1 10 10 9 9 15 15 8 8 10 10 9 9 16 16 3 3 11 11 1 1 1 1 1 1 1 1 1 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 9 9 9 9 9 9 13 13 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 10 12 10 12 10 12 11 14 10 13 10 13 11 15 11 15 14 16 14 16 8 13 8 13 3 14 3 14 13 17 13 17 12 17 12 17 -52.8938 175.8122 61.8005 -89.8893 89.999 24.0668 -156.0448 155.3271 -24.7846 23.2661 -156.6332 0.0044 -179.9762 179.9793 -0.0013 179.8836 0.427 -0.0047 -179.4613 -179.8789 -0.4077 0.0095 179.4807 -179.9762 0.0046 -0.5297 179.4511 0.073 179.9712 -179.9074 -0.0093 -0.0142 179.8614 -179.4994 0.3761 179.9144 0.0398 0.0141 -179.8606 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 97 114 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4374 LenP2D= 14967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.26D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00648 0.01366 0.01754 0.01923 0.01994 0.02148 0.02156 0.02157 0.02168 0.02169 0.02226 0.06391 0.09379 0.09720 0.10814 0.13837 0.15588 0.15957 0.15996 0.16025 0.17294 0.20697 0.21004 0.22503 0.22712 0.24362 0.24831 0.24994 0.25376 0.26601 0.27490 0.29713 0.35167 0.35210 0.35282 0.39403 0.41870 0.42777 0.45617 0.46249 0.46462 0.47310 0.50209 0.51261 0.59400 0.63270 0.76718 0.79992 0.82169 0.92590 RFO step: Lambda=-6.08657221D-08. 1 2 3 0.00142035 0.00000128 0.00000000 0.00000089 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.50646 3.05395 3.05568 3.52587 1.89303 2.57840 1.93614 2.41643 2.49778 2.76018 2.62882 2.67431 2.67356 2.06871 2.71998 2.64365 2.06834 2.68957 2.06483 1.90315 1.89936 1.65867 2.11692 1.92051 1.90973 1.88523 1.88012 2.13709 2.09625 2.04984 2.06318 2.06196 2.15796 2.04682 2.13744 2.09883 2.06314 2.10216 2.11786 2.06922 2.09693 2.11690 2.15783 2.05654 2.06880 2.10566 2.12198 2.05553 1.16394 -1.17969 3.14002 -1.59430 1.56086 0.36712 -2.76090 2.73420 -0.39382 0.00307 3.13823 -0.00590 -3.14033 3.13527 0.00084 -3.12292 0.00331 0.00430 3.13053 3.12396 -0.00022 -0.00327 -3.12744 3.14061 -0.00821 0.01402 -3.13480 -0.00281 -3.13792 -3.13701 0.01106 0.00605 -3.13992 3.13002 -0.01595 3.13782 0.00045 -0.00987 3.13594 -0.00008 -0.00004 0.00007 0.00000 -0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00041 -0.00026 0.00013 -0.00011 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00029 -0.00031 0.00019 0.00006 -0.00018 -0.00002 0.00019 0.00001 -0.00004 -0.00003 0.00006 0.00006 -0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00187 0.00180 0.00182 -0.00043 -0.00037 -0.00007 -0.00001 -0.00016 -0.00010 0.00058 0.00054 -0.00008 0.00003 -0.00015 -0.00005 0.00012 0.00013 0.00006 0.00006 -0.00017 -0.00019 -0.00011 -0.00013 0.00018 0.00008 0.00018 0.00008 -0.00032 -0.00028 -0.00022 -0.00018 0.00001 -0.00002 0.00003 0.00001 0.00016 0.00019 0.00013 0.00015 -0.00007 -0.00002 0.00008 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00007 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00006 0.00000 -0.00008 0.00012 -0.00001 0.00000 -0.00002 0.00007 -0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00054 0.00053 0.00045 -0.00166 -0.00163 -0.00161 -0.00157 -0.00157 -0.00154 0.00018 -0.00009 -0.00027 -0.00042 -0.00019 -0.00033 0.00013 -0.00006 0.00009 -0.00010 -0.00015 0.00010 -0.00011 0.00014 -0.00030 -0.00015 -0.00011 0.00004 0.00010 0.00038 -0.00005 0.00023 0.00020 0.00014 -0.00006 -0.00011 0.00001 0.00006 -0.00025 -0.00020 -0.00048 -0.00028 0.00022 -0.00011 -0.00003 -0.00002 0.00004 -0.00005 0.00008 -0.00007 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00038 -0.00040 0.00012 0.00006 -0.00025 0.00010 0.00017 0.00001 -0.00006 0.00004 0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00004 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00240 0.00233 0.00227 -0.00209 -0.00200 -0.00168 -0.00159 -0.00173 -0.00164 0.00076 0.00045 -0.00035 -0.00040 -0.00034 -0.00038 0.00025 0.00006 0.00015 -0.00004 -0.00032 -0.00009 -0.00022 0.00001 -0.00011 -0.00006 0.00007 0.00012 -0.00022 0.00010 -0.00026 0.00005 0.00020 0.00013 -0.00003 -0.00010 0.00017 0.00025 -0.00013 -0.00005 3.50598 3.05367 3.05589 3.52575 1.89300 2.57837 1.93618 2.41638 2.49786 2.76011 2.62880 2.67431 2.67355 2.06870 2.71997 2.64361 2.06832 2.68957 2.06483 1.90354 1.89896 1.65879 2.11698 1.92026 1.90983 1.88541 1.88013 2.13703 2.09629 2.04986 2.06321 2.06197 2.15792 2.04684 2.13739 2.09885 2.06310 2.10219 2.11787 2.06924 2.09695 2.11686 2.15783 2.05656 2.06878 2.10567 2.12197 2.05554 1.16635 -1.17736 -3.14089 -1.59639 1.55887 0.36544 -2.76249 2.73247 -0.39546 0.00384 3.13868 -0.00625 -3.14072 3.13494 0.00046 -3.12267 0.00338 0.00445 3.13049 3.12364 -0.00031 -0.00349 -3.12744 3.14050 -0.00827 0.01409 -3.13468 -0.00302 -3.13782 -3.13727 0.01111 0.00626 -3.13979 3.13000 -0.01606 3.13800 0.00070 -0.00999 3.13589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.007575 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463708e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 3 3 6 7 8 9 9 10 10 11 12 12 13 14 2 4 5 9 18 13 19 8 8 11 10 12 11 15 13 14 16 14 17 1.8555 1.6161 1.617 1.8658 1.0017 1.3644 1.0246 1.2787 1.3218 1.4606 1.3911 1.4152 1.4148 1.0947 1.4393 1.399 1.0945 1.4233 1.0927 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 13 6 6 7 1 1 10 9 9 11 8 8 10 9 9 14 3 3 11 12 12 13 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 9 5 9 9 18 19 7 11 11 10 12 12 11 15 15 10 13 13 14 16 16 11 14 14 13 17 17 109.0426 108.825 95.0345 121.2906 110.0372 109.4195 108.0159 107.7229 122.4462 120.1064 117.4474 118.2117 118.1415 123.6419 117.274 122.4661 120.2541 118.2093 120.4447 121.3447 118.5574 120.1453 121.2896 123.6347 117.831 118.5333 120.6457 121.5807 117.7732 -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 4 5 9 2 2 4 4 5 5 19 19 6 6 7 7 1 1 12 12 1 1 10 10 9 9 15 15 8 8 10 10 9 9 16 16 3 3 11 1 1 1 1 1 1 1 1 1 3 3 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 9 9 9 9 9 9 13 13 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 18 18 18 10 12 10 12 10 12 11 14 10 13 10 13 11 15 11 15 14 16 14 16 8 13 8 13 3 14 3 14 13 17 13 17 12 17 12 66.6891 -67.5912 -180.0901 -91.3467 89.4309 21.0345 -158.1879 156.6583 -22.5641 0.1759 179.8073 -0.3379 -179.9275 179.6379 0.0483 -178.9302 0.1899 0.2461 179.3663 178.9898 -0.0124 -0.1871 -179.1892 179.944 -0.4702 0.8034 -179.6108 -0.1608 -179.7898 -179.7374 0.6336 0.3468 -179.9041 179.3371 -0.9139 179.7839 0.0256 -0.5654 -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 0 214.13229999999993 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0.000000 1.855539 0.000000 6.029825 6.477175 0.000000 1.616082 2.830464 6.776036 0.000000 1.616994 2.827371 6.713258 2.817955 0.000000 5.363064 5.819194 4.215496 5.064234 6.758447 0.000000 6.449546 6.880637 2.555277 6.622927 7.577189 2.279425 0.000000 5.268653 5.746672 2.937795 5.335466 6.502515 1.278721 1.321768 0.000000 1.865809 2.744431 4.164617 2.856436 2.846420 4.163398 4.774824 3.727045 0.000000 2.805430 3.498824 3.753243 3.130876 4.078147 2.774369 3.654469 2.467520 1.391114 0.000000 4.117506 4.676599 2.471634 4.526799 5.209857 2.375348 2.379128 1.460622 2.395954 1.414788 0.000000 2.823957 3.492413 3.674292 4.112159 3.130268 5.041901 5.040686 4.285119 1.415182 2.473708 2.824564 0.000000 4.666625 5.183726 1.364430 5.443005 5.409043 3.677708 2.800021 2.517079 2.801016 2.488360 1.439349 2.452055 0.000000 4.128469 4.669229 2.387590 5.247174 4.507537 4.835639 4.221710 3.804443 2.419225 2.855491 2.460583 1.398958 1.423260 0.000000 2.950131 3.601614 4.647978 2.709199 4.423147 2.446435 3.991629 2.678676 2.183700 1.094713 2.181900 3.471344 3.478753 3.950151 0.000000 2.929411 3.547019 4.563797 4.416391 2.676645 6.106238 6.117715 5.378962 2.180930 3.451415 3.918578 1.094520 3.451993 2.178428 4.359320 0.000000 5.003744 5.473045 2.580583 6.227773 5.126659 5.791955 4.860476 4.673628 3.425772 3.947842 3.441338 2.179915 2.160760 1.092661 5.042443 2.539685 0.000000 2.365648 1.001747 7.476612 3.056100 3.059246 6.621887 7.822317 6.654639 3.650721 4.396680 5.633056 4.392501 6.176597 5.624884 4.361180 4.307405 6.394958 0.000000 6.450166 6.884601 1.024564 6.989682 7.306745 3.639084 1.653219 2.393175 4.606832 3.890758 2.483554 4.390687 1.939718 3.236137 4.606639 5.367417 3.578577 7.878169 0.000000 1.1495101 0.3586777 0.2950665 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= 156 156 156 156 156 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4331 LenP2D= 14678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.96D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1133.85441822071 -1133.94358482304 -0.089166602337 -1131.35862191963 2.584962903407 -1134.19851095477 -2.839889035140 -1134.37916351631 -0.180652561532 -1133.90453774032 0.474625775982 -1134.46173052731 -0.557192786982 -1134.51504615779 -0.053315630486 -1134.51989470724 -0.004848549443 -1134.52130943528 -0.001414728045 -1134.52145285986 -0.000143424581 -1134.52146844155 -0.000015581687 -1134.52147037266 -0.000001931110 -1134.52140032430 0.000070048360 -1134.52139527058 0.000005053715 -1134.52140130512 -0.000006034534 -1134.52140146876 -0.000000163637 -1134.52140160124 -0.000000132486 -1134.52140163559 -0.000000034348 -1134.52140163797 -0.000000002379 -1134.52140163844 -0.000000000470 -1134.52140163848 -0.000000000044 -1134.52140163847 0.000000000011 -1134.52140164 23 1.132568337473e+03 -4.769839102032e+03 1.453822847973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.56278517e-01 9.34281070e-01 1.28521140e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 -0.063365063 0.018400592 0.029940286 0.024938954 0.005428325 0.082166054 0.017232693 0.043887252 -0.000633528 -0.001494829 -0.155036572 -0.066250238 0.094615902 0.117380675 -0.055296871 0.012385767 -0.042770945 -0.002095369 -0.062121508 0.019666089 0.006412850 0.025918655 -0.011748527 -0.000604084 -0.049758823 0.007417302 0.007360602 0.014877892 -0.009780015 0.002001697 0.023213315 -0.004050999 -0.000169300 -0.002504027 0.017582476 0.000523447 -0.023114534 0.014974226 0.002115831 0.013177073 0.009883204 -0.003921112 -0.002820218 -0.006715961 -0.002319482 0.006432476 0.001602340 -0.000930256 -0.004489693 0.002957560 0.000286218 -0.000344958 -0.005884838 0.003233049 -0.022779073 -0.023192182 -0.001819794 0.155036572 0.037984454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.61060615484 -1134.61061332948 -0.000007174644 -1134.61060404453 0.000009284951 -1134.61061396093 -0.000009916400 -1134.61061438809 -0.000000427166 -1134.61061439965 -0.000000011555 -1134.61061440866 -0.000000009013 -1134.61061441035 -0.000000001692 -1134.61061441045 -0.000000000094 -1134.61061441045 -0.000000000004 -1134.61061441045 0.000000000001 -1134.61061441 11 1.130510830167e+03 -4.684184717817e+03 1.412916920268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 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 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 -88.344567 -18.842995 -18.842389 -18.839315 -18.823924 -18.807118 -18.806916 -14.253286 -10.046215 -10.020793 -10.001952 -9.987730 -9.983011 -9.969141 -7.935033 -5.954586 -5.953676 -5.952246 -1.149949 -1.033375 -1.026776 -0.990719 -0.939708 -0.923812 -0.862154 -0.795706 -0.758420 -0.697284 -0.674988 -0.615054 -0.599063 -0.541523 -0.535468 -0.509642 -0.509493 -0.502647 -0.490159 -0.471564 -0.452915 -0.436601 -0.427001 -0.420282 -0.399378 -0.387875 -0.364166 -0.362978 -0.309270 -0.307790 -0.301025 -0.298089 -0.296926 -0.287596 -0.283014 -0.280211 -0.268032 -0.265227 -0.177071 -0.143465 -0.110387 -0.090869 -0.060080 -0.029565 -0.008027 0.018908 0.032605 0.040706 0.045389 0.090860 0.105547 0.123171 0.125193 0.140101 0.162436 0.179606 0.202567 0.210416 0.218508 0.253057 0.274662 0.278535 0.283587 0.307826 0.313849 0.323898 0.336249 0.338546 0.347482 0.352708 0.363997 0.381524 0.400012 0.418555 0.443303 0.453778 0.462507 0.475803 0.480427 0.513139 0.516301 0.549806 0.561461 0.572855 0.578815 0.585203 0.593123 0.629365 0.630392 0.646629 0.657030 0.689386 0.692170 0.701935 0.712090 0.744260 0.754452 0.769202 0.775517 0.802142 0.820225 0.847214 0.862186 0.895596 0.918743 0.933720 0.956687 0.990046 1.003214 1.042203 1.043870 1.071630 1.144758 1.256914 1.277823 1.341462 1.371613 1.379680 1.500174 1.561519 1.668560 1.745653 4.984167 5.023246 5.058984 7.277131 22.192439 22.471179 22.517810 22.569038 22.628115 22.707701 31.305008 41.332739 41.389087 41.405558 41.424613 41.483145 41.516039 191.509100 121.098407 29.116412 29.116959 29.115400 29.119239 29.118211 29.118257 22.046890 15.956333 15.953820 15.952618 15.953356 15.954779 15.954170 18.408023 17.470601 17.476570 17.477298 2.480415 2.546422 2.583487 2.835518 2.777805 2.868605 1.669425 1.927068 1.841439 2.131040 2.365772 1.655997 2.228486 2.099805 1.921033 1.684323 1.649360 2.159565 2.213247 2.386659 1.285428 2.505557 1.816295 1.390010 1.639583 2.295419 1.787413 1.865078 2.188144 2.291502 1.573226 2.390880 2.280889 2.256007 2.589130 2.351451 2.480946 1.835644 2.505848 3.341706 2.265795 1.798815 2.762186 2.930983 3.050919 2.839518 1.626549 2.579813 2.049516 1.577984 1.892081 2.316555 2.095955 2.016648 2.145896 1.417589 2.555888 1.792526 1.298894 1.369370 1.857721 1.385692 1.564579 2.184191 2.095997 2.455907 2.022855 1.745881 1.513657 2.092429 1.671598 2.468313 2.484459 1.969553 1.588585 2.241325 2.430819 2.458960 2.590581 2.441307 2.735394 2.931350 2.819503 2.460546 2.311363 2.181716 2.519305 2.602749 2.613737 2.613220 2.435743 2.572394 2.360618 2.646941 2.545718 2.401162 2.579787 2.734542 2.577608 2.542169 2.719306 2.998160 2.553542 2.670816 2.991859 2.831088 2.953529 2.893120 2.738434 2.860870 3.103022 2.954313 2.667369 2.858586 4.577394 4.141189 3.867645 3.876163 4.892773 4.806990 5.226746 5.249628 13.805615 13.873827 13.878558 29.711702 57.409846 57.410454 57.405401 57.395013 57.398342 57.384891 80.066193 105.861143 105.855379 105.851999 105.853070 105.844428 105.839390 495.315474 1.130510830167D+03 PT2312.600S Sat Jun 3 13:52:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22733 0.97808 1.00482 1.16447 0.53511 1.79803 1.79695 1.79494 0.20888 0.20770 0.21015 0.71399 0.71395 0.66094 0.47938 0.28723 0.47412 1.13266 0.85919 0.96549 0.95879 1.09955 1.30168 0.93563 0.39202 0.54996 0.36918 1.13231 0.85938 0.95229 0.89871 0.99961 1.21190 1.24197 0.19599 0.38237 0.48761 1.13290 0.85883 0.98643 1.01199 1.24202 0.87194 1.13870 0.49729 0.30694 0.44013 1.13289 0.85884 0.98577 1.01176 1.10043 1.00723 1.14599 0.42442 0.37900 0.44515 1.13278 0.85878 0.99570 0.93294 1.35355 0.89241 1.03593 0.42442 0.18058 0.35253 1.13273 0.85890 0.98242 0.94942 0.94059 1.26186 1.09283 0.23209 0.39496 0.40976 1.15965 0.83048 0.89218 0.64984 0.97048 0.96965 0.97099 0.13634 0.07743 0.30866 1.17437 0.81393 0.74548 0.59775 0.80151 0.92517 0.86905 -0.07323 -0.05390 0.25572 1.17436 0.81398 0.75580 0.58804 0.89559 0.99052 0.73440 0.02048 0.18994 0.17706 1.17427 0.81403 0.75869 0.34095 0.84786 0.85915 0.89806 -0.11158 -0.13758 0.24620 1.17442 0.81403 0.76133 0.55140 0.95933 0.91873 0.72241 0.08555 0.01118 0.19343 1.17447 0.81396 0.78212 0.30982 0.83859 0.91625 0.77092 0.01160 0.04760 0.17647 1.17434 0.81410 0.75463 0.54423 0.89711 0.95077 0.78026 -0.02471 0.15100 0.23395 0.49609 0.17046 0.50446 0.20159 0.50630 0.21026 0.47188 0.13858 0.44298 0.17906 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O O N C C C C C C H H H H H 1.002858 -0.564150 -0.362145 -0.487158 -0.491476 -0.159623 -0.255558 0.034287 -0.055844 -0.340157 0.309944 -0.191815 0.158196 -0.275695 0.333447 0.293946 0.283439 0.389539 0.377966 0.00000 -3.32711614e-02 1.09422692e+00 6.02056246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0846 2.7812 1.5303 3.1756 -98.8690 -92.2333 -89.2433 -4.3835 9.1566 -2.6021 -5.4205 1.2152 4.2053 -4.3835 9.1566 -2.6021 -27.9609 45.6698 -7.3471 -5.2687 1.8513 43.8208 -19.1069 -2.0254 5.1986 -9.3887 -3162.5512 -952.1846 -232.9367 -103.3919 193.1717 83.2394 -17.9432 3.3909 -15.4051 -773.3199 -515.9061 -202.8048 -45.6304 18.1242 10.3825 0 -1134.6106144 4.618E-9 2.954E-5 -4.0300016,0.9034872,3.1265143,-3.2589931,6.8077126,-1.9345718 C01 [X(C6H5N1O6S1)] -0.0332712 1.0942269 0.6020562 @ -0.000037393 -0.000107726 0.000084949 0.000004987 0.000024718 -0.000088836 -0.000023836 -0.000027572 -0.000005637 -0.000010849 0.000043344 -0.000000700 0.000053597 0.000040888 -0.000026352 -0.000017566 0.000053553 -0.000007913 0.000000188 -0.000000869 0.000000531 0.000031161 -0.000044279 -0.000006744 -0.000021556 -0.000008085 0.000002289 0.000007035 -0.000004396 -0.000004451 -0.000022620 0.000020156 -0.000003281 0.000013586 -0.000014231 0.000036814 0.000016090 -0.000012510 0.000018817 -0.000005633 0.000000269 -0.000014617 0.000001827 0.000003782 -0.000007564 -0.000008492 0.000001859 -0.000000611 0.000004439 0.000000226 0.000003610 -0.000006585 -0.000000556 0.000010155 0.000021618 0.000031429 0.000009539 214.13229999999993 AuxInfo=1/0/N:12,14,10,9,11,13,8,3,6,7,2,4,5,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:19SOOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000069228 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H5NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.13229999999993 0 1 AuxInfo=1/0/N:12,14,10,9,11,13,8,3,6,7,2,4,5,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:19SOOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-851.inp" -scrdir="/scratch/" chk=000069228-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 000069228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 (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| 0.000111 0.000036 0.019208 0.006648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.739662e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.1463403955 158 368 158 56 56 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.13229999999993 AuxInfo=1/0/N:12,14,10,9,11,13,8,3,6,7,2,4,5,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:19SOOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.855539 0.000000 6.029825 6.477176 0.000000 1.616081 2.830464 6.776037 0.000000 1.616994 2.827371 6.713258 2.817954 0.000000 5.363064 5.819194 4.215496 5.064233 6.758446 0.000000 6.449547 6.880638 2.555278 6.622927 7.577190 2.279425 0.000000 5.268653 5.746672 2.937795 5.335465 6.502515 1.278721 1.321768 0.000000 1.865810 2.744432 4.164616 2.856436 2.846421 4.163398 4.774824 3.727045 0.000000 2.805430 3.498824 3.753244 3.130875 4.078147 2.774369 3.654469 2.467520 1.391114 0.000000 4.117507 4.676600 2.471635 4.526799 5.209857 2.375347 2.379128 1.460621 2.395955 1.414789 0.000000 2.823958 3.492413 3.674292 4.112159 3.130269 5.041901 5.040686 4.285118 1.415181 2.473708 2.824564 0.000000 4.666625 5.183726 1.364430 5.443004 5.409043 3.677708 2.800022 2.517079 2.801016 2.488361 1.439349 2.452054 0.000000 4.128469 4.669229 2.387591 5.247173 4.507537 4.835638 4.221710 3.804443 2.419224 2.855491 2.460583 1.398958 1.423260 0.000000 2.950131 3.601615 4.647978 2.709200 4.423148 2.446434 3.991629 2.678675 2.183701 1.094712 2.181900 3.471344 3.478753 3.950151 0.000000 2.929411 3.547019 4.563797 4.416391 2.676644 6.106238 6.117716 5.378962 2.180930 3.451415 3.918579 1.094520 3.451993 2.178428 4.359320 0.000000 5.003745 5.473046 2.580584 6.227772 5.126659 5.791955 4.860477 4.673628 3.425772 3.947843 3.441339 2.179915 2.160760 1.092661 5.042443 2.539686 0.000000 2.365647 1.001746 7.476611 3.056099 3.059246 6.621886 7.822316 6.654639 3.650721 4.396679 5.633056 4.392501 6.176596 5.624883 4.361180 4.307405 6.394958 0.000000 6.450167 6.884601 1.024563 6.989682 7.306745 3.639084 1.653220 2.393175 4.606832 3.890759 2.483555 4.390687 1.939718 3.236137 4.606639 5.367418 3.578577 7.878169 0.000000 C6H5NO6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.13229999999993 AuxInfo=1/0/N:12,14,10,9,11,13,8,3,6,7,2,4,5,1/E:(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,12.1,13.1/rA:19SOOO1O1O1O1NC3C3C3C3C3C3HHHHH/rB:s1;;s1;s1;;;s6s7;s1;s9;s8s10;s9;s3s11;s12s13;s10;s12;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.1495101 0.3586777 0.2950665 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= 4851 NPrTT= 25061 LenC2= 4331 LenP2D= 14678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.96D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1133.88054957142 -1133.95240033347 -0.071850762049 -1126.74809972547 7.204300607996 -1133.90194543767 -7.153845712204 -1133.70113502394 0.200810413733 -1134.58431619646 -0.883181172516 -1134.52632090346 0.057995292996 -1134.49044067181 0.035880231655 -1134.60161105699 -0.111170385187 -1134.61026516948 -0.008654112487 -1134.61048506456 -0.000219895083 -1134.61054984953 -0.000064784963 -1134.61056686452 -0.000017014991 -1134.61056894452 -0.000002080003 -1134.61061776160 -0.000048817078 -1134.61061737311 0.000000388492 -1134.61061778734 -0.000000414235 -1134.61061790890 -0.000000121560 -1134.61061796460 -0.000000055699 -1134.61061798513 -0.000000020529 -1134.61061798710 -0.000000001969 -1134.61061798721 -0.000000000114 -1134.61061798728 -0.000000000065 -1134.61061798730 -0.000000000019 -1134.61061799 24 1.130510725003e+03 -4.684184457630e+03 1.412916774245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 402653184 MDV= 323661912 LenX= 323661912 LenY= 323636507 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911318. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.52D-15 1.67D-09 XBig12= 6.02D+02 1.52D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.52D-15 1.67D-09 XBig12= 4.26D+02 5.25D+00. 57 vectors produced by pass 2 Test12= 9.52D-15 1.67D-09 XBig12= 1.63D+00 2.19D-01. 57 vectors produced by pass 3 Test12= 9.52D-15 1.67D-09 XBig12= 6.35D-03 1.41D-02. 55 vectors produced by pass 4 Test12= 9.52D-15 1.67D-09 XBig12= 2.15D-06 1.79D-04. 17 vectors produced by pass 5 Test12= 9.52D-15 1.67D-09 XBig12= 2.92D-10 2.79D-06. 3 vectors produced by pass 6 Test12= 9.52D-15 1.67D-09 XBig12= 1.04D-13 5.92D-08. 1 vectors produced by pass 7 Test12= 9.52D-15 1.67D-09 XBig12= 2.81D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 304 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.389 2.716 136.486 -1.157 0.202 64.611 371.397 -0.195 408.350 -19.279 6.026 146.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.600S Sat Jun 3 13:55:25 2017 -88.34457 -18.84300 -18.84239 -18.83931 -18.82392 -18.80713 -18.80692 -14.25328 -10.04621 -10.02079 -10.00196 -9.98773 -9.98302 -9.96914 -7.93504 -5.95459 -5.95368 -5.95225 -1.14995 -1.03337 -1.02678 -0.99072 -0.93971 -0.92382 -0.86216 -0.79571 -0.75842 -0.69728 -0.67499 -0.61505 -0.59906 -0.54152 -0.53547 -0.50964 -0.50949 -0.50265 -0.49016 -0.47156 -0.45291 -0.43660 -0.42700 -0.42029 -0.39938 -0.38788 -0.36417 -0.36298 -0.30927 -0.30779 -0.30102 -0.29809 -0.29693 -0.28760 -0.28301 -0.28021 -0.26803 -0.26522 -0.17707 -0.14347 -0.11039 -0.09087 -0.06008 -0.02957 -0.00803 0.01891 0.03260 0.04070 0.04539 0.09086 0.10555 0.12317 0.12519 0.14010 0.16243 0.17960 0.20255 0.21041 0.21844 0.25305 0.27467 0.27853 0.28359 0.30780 0.31384 0.32390 0.33623 0.33852 0.34747 0.35265 0.36400 0.38152 0.40001 0.41856 0.44331 0.45379 0.46251 0.47580 0.48042 0.51314 0.51631 0.54981 0.56146 0.57285 0.57882 0.58522 0.59313 0.62937 0.63039 0.64663 0.65703 0.68938 0.69217 0.70194 0.71209 0.74427 0.75446 0.76920 0.77550 0.80214 0.82023 0.84721 0.86218 0.89560 0.91874 0.93370 0.95668 0.99004 1.00320 1.04220 1.04387 1.07164 1.14475 1.25690 1.27783 1.34145 1.37161 1.37968 1.50017 1.56151 1.66857 1.74567 4.98416 5.02324 5.05898 7.27713 22.19244 22.47118 22.51781 22.56904 22.62811 22.70770 31.30501 41.33274 41.38908 41.40556 41.42461 41.48315 41.51604 191.50910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O O N C C C C C C H H H H H 1.002832 -0.564149 -0.362142 -0.487141 -0.491471 -0.159621 -0.255573 0.034320 -0.055945 -0.340032 0.309910 -0.191866 0.158233 -0.275720 0.333465 0.293963 0.283439 0.389541 0.377956 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 S O O O O O O N C C C C C C 1.002832 -0.174608 0.015814 -0.487141 -0.491471 -0.159621 -0.255573 0.034320 -0.055945 -0.006567 0.309910 0.102097 0.158233 0.007719 0.00000 -7.73589951e-02 1.10671743e+00 5.74470143e-01 1.75388933e+02 2.71560471e+00 1.36486094e+02 -1.15663540e+00 2.02077858e-01 6.46107017e+01 -7.6390 -0.0014 0.0012 0.0015 1.4894 3.6145 28.0190 68.4458 104.1306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0107 68.4436 104.1281 107.0629 148.6994 178.7787 192.5554 214.4550 242.1662 293.1456 302.5215 339.9981 367.9441 391.8987 417.8713 419.8381 430.1915 526.2192 540.3114 566.0082 619.2007 671.1775 679.3471 732.0612 768.7648 827.9416 837.0154 849.2504 857.7982 936.9084 971.9413 984.4640 1047.5463 1058.5558 1065.6094 1138.8550 1155.0205 1213.5844 1261.5392 1306.4129 1364.1872 1423.8643 1441.4053 1485.0975 1574.0614 1617.7589 2976.8587 3163.5480 3166.4648 3190.5892 3479.6770 9.0173 9.0532 10.1158 10.3029 5.1314 2.8112 4.5094 5.4542 3.8870 3.8779 9.2955 7.7627 7.6825 9.0339 11.0505 9.8571 3.7431 6.1075 5.5138 6.0189 8.3022 9.1268 7.3332 4.6582 8.1095 9.8684 1.3837 8.5565 1.1270 1.4100 14.6863 1.3722 1.3515 1.6381 5.1246 1.4272 6.7157 1.4231 2.6302 2.1297 6.2688 7.9338 2.3227 3.5353 5.7760 6.6858 1.0657 1.0908 1.0930 1.0965 1.0662 0.0042 0.0250 0.0646 0.0696 0.0669 0.0529 0.0985 0.1478 0.1343 0.1963 0.5012 0.5287 0.6128 0.8175 1.1369 1.0237 0.4081 0.9964 0.9484 1.1361 1.8754 2.4224 1.9940 1.4708 2.8238 3.9856 0.5712 3.6359 0.4886 0.7292 8.1741 0.7836 0.8738 1.0815 3.4285 1.0906 5.2786 1.2349 2.4662 2.1416 6.8736 9.4769 2.8432 4.5940 8.4317 10.3094 5.5644 6.4317 6.4568 6.5765 7.6061 1.8006 0.4320 1.2283 0.5843 2.4237 23.6534 15.8702 12.4985 35.4894 54.5850 10.0122 23.1868 0.7516 21.5731 50.1470 26.6944 0.7551 52.2310 2.6415 125.1184 28.0481 8.2674 1.0445 2.3215 5.8798 54.9831 123.2746 42.4598 51.4278 17.6275 78.5482 1.1358 45.3740 102.8339 34.0249 27.6179 237.3840 74.4631 182.8125 73.8453 90.2088 16.1546 74.0210 42.8410 64.1612 97.4418 208.5747 4.2447 18.9619 0.8098 53.4725 16 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 -0.01 -0.02 0.00 0.16 0.37 -0.01 0.00 0.00 0.13 -0.08 -0.14 0.29 -0.04 -0.16 -0.30 -0.02 0.00 -0.25 -0.01 0.00 -0.09 -0.01 0.00 -0.12 0.00 -0.01 0.04 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.14 0.00 -0.01 0.10 0.01 -0.01 0.17 -0.01 -0.01 -0.11 0.00 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