Gaussian 09 GINC-KIMIK2070 CBGUSER 000077632 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.13749999999993 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,2,3,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;s1;;s2s6s7;s6;s7;s9s10;s7;s9;s10;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20696.inp" -scrdir="/scratch/" chk=000077632.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 000077632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 6 6 7 7 7 9 9 10 10 11 12 12 12 3 4 5 6 8 19 20 8 9 8 10 12 11 13 11 14 15 16 17 18 1.634 1.4546 1.4535 1.7496 1.3641 0.9692 0.9861 1.3948 1.3948 1.3948 1.3949 1.4932 1.395 1.0858 1.3948 1.0867 1.0861 1.0951 1.095 1.0954 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 3 3 3 4 4 5 8 1 1 1 8 8 8 10 2 2 6 6 6 11 7 7 11 9 9 10 7 7 7 16 16 17 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 19 20 8 9 9 10 12 12 6 7 7 11 13 13 11 14 14 10 15 15 16 17 18 17 18 18 107.0483 108.1839 105.1058 120.8033 107.858 106.8182 111.3499 115.4026 120.9553 119.0461 119.9985 119.9952 120.8231 119.1817 120.2327 119.7623 120.005 120.0035 121.8423 118.1541 120.0055 120.9426 119.0519 119.9922 120.0157 119.992 110.3171 110.3299 111.953 109.1688 107.4872 107.477 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 4 5 6 3 3 4 4 5 5 19 19 1 1 9 9 1 1 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 13 13 7 7 14 14 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 20 20 20 8 9 8 9 8 9 6 7 2 7 2 7 11 13 11 13 2 6 2 6 11 14 11 14 16 17 18 16 17 18 10 15 10 15 9 15 9 15 -52.8759 175.4792 61.6439 70.1448 -109.9948 -175.9008 3.9596 -44.6438 135.2166 -6.3568 173.6131 -0.1663 179.8638 179.9746 0.0047 -179.8569 0.2603 0.0049 -179.878 -179.9795 -0.0095 -0.0006 179.9694 0.0046 179.9882 -179.9746 0.0089 -60.461 60.2411 179.8879 119.518 -119.7798 -0.133 -0.0097 -179.9745 179.8774 -0.0874 0.005 179.9698 -179.9789 -0.0141 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-06 103 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 4017 LenP2D= 13810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.61D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00417 0.00853 0.01621 0.01751 0.02101 0.02147 0.02154 0.02158 0.02163 0.02176 0.02299 0.05570 0.07213 0.07343 0.09556 0.10272 0.11769 0.15591 0.15900 0.15999 0.16002 0.16008 0.16171 0.16687 0.18660 0.19742 0.21786 0.22128 0.23371 0.23668 0.24988 0.26558 0.29267 0.30234 0.33831 0.34214 0.34239 0.34552 0.35188 0.35293 0.35510 0.38780 0.42819 0.44206 0.46236 0.46467 0.48144 0.50347 0.51259 0.57447 0.59621 0.73621 0.84336 RFO step: Lambda=-2.13209456D-07. 1 2 3 0.00121465 0.00000101 0.00000000 0.00000069 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.49876 3.04590 3.10617 3.49663 2.60517 1.92746 1.89436 2.69156 2.66467 2.70596 2.66282 2.85742 2.65435 2.06812 2.68227 2.07100 2.06663 2.08824 2.08808 2.08359 1.88544 1.88076 1.71132 2.07965 1.99332 1.87458 1.93658 1.87756 2.07990 2.04064 2.16260 2.06989 2.07003 2.14327 2.18834 2.04433 2.05044 2.05548 2.10147 2.12616 2.13968 2.06285 2.08063 2.08821 2.09401 2.10095 1.93697 1.93573 1.93748 1.85206 1.89883 1.90028 0.95776 -1.31040 3.03100 1.71354 -1.41836 -2.58045 0.57083 -0.23324 2.91804 0.08818 -3.04041 0.02872 -3.12592 -3.12329 0.00526 3.13180 -0.02239 0.00040 3.12941 3.12762 -0.00202 -0.01128 -3.14092 -0.00681 -3.13994 3.13196 -0.00116 -1.03965 1.01448 3.12950 2.10476 -2.12429 -0.00927 -0.00918 3.13714 -3.13799 0.00832 0.01271 -3.13362 -3.13743 -0.00057 0.00001 0.00029 -0.00016 0.00002 -0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00010 0.00004 -0.00006 0.00000 0.00003 0.00002 0.00008 -0.00008 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00029 -0.00010 0.00007 0.00017 -0.00015 0.00006 -0.00020 0.00001 0.00001 -0.00005 -0.00008 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00023 0.00014 0.00044 0.00016 -0.00019 -0.00024 -0.00001 -0.00007 -0.00004 -0.00006 0.00010 -0.00004 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00010 -0.00004 0.00014 0.00001 0.00009 -0.00010 0.00004 0.00007 -0.00011 -0.00005 -0.00002 0.00008 0.00001 -0.00002 0.00000 0.00016 0.00001 0.00006 -0.00064 -0.00054 -0.00073 -0.00063 -0.00089 -0.00080 0.00033 0.00024 0.00025 0.00035 0.00015 0.00025 -0.00020 -0.00035 -0.00009 -0.00024 -0.00010 -0.00019 -0.00009 -0.00018 0.00000 0.00002 -0.00001 0.00001 -0.00007 -0.00011 -0.00006 -0.00006 -0.00009 -0.00005 -0.00011 -0.00023 0.00004 -0.00007 0.00016 0.00027 0.00014 0.00026 0.00001 0.00015 -0.00008 -0.00001 -0.00007 0.00003 -0.00010 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00011 -0.00040 0.00025 0.00027 -0.00034 0.00009 0.00014 0.00002 0.00015 -0.00013 -0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00002 0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00099 0.00086 0.00077 -0.00124 -0.00127 -0.00110 -0.00112 -0.00093 -0.00096 0.00063 0.00066 -0.00010 -0.00014 -0.00007 -0.00011 0.00006 -0.00003 0.00003 -0.00006 0.00007 0.00010 0.00006 0.00009 -0.00002 -0.00008 -0.00001 -0.00006 -0.00018 -0.00013 -0.00016 -0.00019 -0.00014 -0.00017 0.00005 0.00008 0.00015 0.00018 -0.00006 -0.00009 0.00000 -0.00003 -0.00001 0.00044 -0.00018 0.00006 0.00010 -0.00012 -0.00003 -0.00014 0.00001 -0.00001 -0.00005 -0.00008 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00011 -0.00027 0.00068 0.00043 -0.00053 -0.00015 0.00012 -0.00005 0.00011 -0.00019 0.00008 -0.00001 0.00002 -0.00002 0.00006 -0.00005 -0.00001 -0.00008 0.00001 0.00007 -0.00001 0.00010 -0.00009 0.00003 0.00007 -0.00011 -0.00002 -0.00001 0.00004 0.00003 -0.00004 -0.00001 0.00115 0.00087 0.00083 -0.00188 -0.00181 -0.00182 -0.00175 -0.00182 -0.00175 0.00096 0.00090 0.00015 0.00022 0.00007 0.00014 -0.00014 -0.00038 -0.00006 -0.00030 -0.00003 -0.00009 -0.00003 -0.00009 -0.00002 -0.00006 -0.00002 -0.00006 -0.00025 -0.00023 -0.00022 -0.00025 -0.00023 -0.00023 -0.00006 -0.00014 0.00019 0.00010 0.00010 0.00019 0.00014 0.00023 3.49875 3.04635 3.10599 3.49669 2.60527 1.92734 1.89433 2.69142 2.66468 2.70595 2.66277 2.85734 2.65431 2.06810 2.68228 2.07099 2.06662 2.08823 2.08806 2.08357 1.88533 1.88049 1.71201 2.08008 1.99279 1.87443 1.93670 1.87751 2.08001 2.04044 2.16268 2.06988 2.07005 2.14325 2.18840 2.04428 2.05043 2.05540 2.10148 2.12623 2.13967 2.06294 2.08054 2.08825 2.09408 2.10085 1.93695 1.93572 1.93753 1.85209 1.89879 1.90027 0.95891 -1.30953 3.03183 1.71165 -1.42018 -2.58228 0.56908 -0.23507 2.91629 0.08914 -3.03951 0.02887 -3.12570 -3.12321 0.00540 3.13166 -0.02276 0.00034 3.12910 3.12759 -0.00212 -0.01131 -3.14101 -0.00683 -3.14000 3.13194 -0.00122 -1.03990 1.01425 3.12928 2.10450 -2.12453 -0.00950 -0.00923 3.13699 -3.13780 0.00842 0.01281 -3.13343 -3.13729 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000041 0.005914 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.115401e-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 R20 1 1 1 1 2 2 3 6 6 7 7 7 9 9 10 10 11 12 12 12 3 4 5 6 8 19 20 8 9 8 10 12 11 13 11 14 15 16 17 18 1.8515 1.6118 1.6437 1.8503 1.3786 1.02 1.0025 1.4243 1.4101 1.4319 1.4091 1.5121 1.4046 1.0944 1.4194 1.0959 1.0936 1.105 1.105 1.1026 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 8 1 1 1 8 8 8 10 2 2 6 6 6 11 7 7 11 9 9 10 7 7 7 16 16 17 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 19 20 8 9 9 10 12 12 6 7 7 11 13 13 11 14 14 10 15 15 16 17 18 17 18 18 108.0278 107.7595 98.0516 119.1551 114.2089 107.4054 110.9578 107.5762 119.1696 116.9198 123.908 118.5957 118.6039 122.8002 125.3828 117.1314 117.4818 117.7704 120.4056 121.8199 122.5946 118.1923 119.2113 119.6458 119.9778 120.3758 110.9804 110.9094 111.0096 106.115 108.795 108.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 3 4 4 5 5 19 19 1 1 9 9 1 1 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 6 6 13 13 7 7 14 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 20 20 20 8 9 8 9 8 9 6 7 2 7 2 7 11 13 11 13 2 6 2 6 11 14 11 14 16 17 18 16 17 18 10 15 10 15 9 15 9 54.8758 -75.0804 173.6637 98.1784 -81.2663 -147.8492 32.7062 -13.3639 167.1915 5.0525 -174.2025 1.6456 -179.1018 -178.9511 0.3015 179.4388 -1.2826 0.0231 179.3017 179.1993 -0.116 -0.6461 -179.9614 -0.3903 -179.9052 179.4483 -0.0667 -59.5678 58.1255 179.3073 120.5937 -121.713 -0.5313 -0.5257 179.7446 -179.7935 0.4769 0.7283 -179.5431 -179.7615 -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 0 180.13749999999993 AuxInfo=1/0/N:12,11,10,9,7,6,8,2,3,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;s1;;s2s6s7;s6;s7;s9s10;s7;s9;s10;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.998925 0.000000 1.633963 3.260657 0.000000 1.454615 4.396532 2.485837 0.000000 1.453527 2.810794 2.502980 2.528656 0.000000 1.749619 2.392112 2.687197 2.595762 2.577895 0.000000 4.035941 2.386455 4.582458 5.008915 4.395639 2.415976 0.000000 2.741760 1.364061 3.317580 3.890745 3.055625 1.394826 1.394832 0.000000 2.715948 3.663108 3.664485 2.879034 3.733467 1.394818 2.789726 2.415884 0.000000 4.539173 3.659481 5.216017 5.161383 5.158969 2.789706 1.394913 2.415932 2.415945 0.000000 4.018569 4.153813 4.839721 4.270916 4.891277 2.416071 2.416057 2.789760 1.394971 1.394831 0.000000 5.250677 2.838775 5.620242 6.370073 5.362058 3.790295 1.493241 2.511923 4.282867 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74092 1.22755 0.97506 1.00633 1.15763 0.38477 1.80094 1.80049 1.79747 0.20783 0.20698 0.20858 0.76581 0.76106 0.71738 0.44444 0.27642 0.38631 1.13221 0.85951 0.94545 0.88240 1.10947 1.08640 1.29570 0.25718 0.31145 0.50361 1.13232 0.85945 0.93762 0.94154 1.30964 1.18522 0.97500 0.54842 0.45864 0.23694 1.13256 0.85900 0.96197 1.01123 1.17247 1.00865 1.22064 0.41279 0.30489 0.45128 1.13258 0.85900 0.96218 1.02252 1.26112 1.08585 1.05002 0.46678 0.34532 0.33386 1.17412 0.81387 0.73534 0.56578 0.83573 0.95504 0.91589 -0.03443 0.13466 0.30136 1.17431 0.81396 0.75858 0.33664 0.90239 0.93413 0.78588 -0.21113 -0.11702 0.21400 1.17434 0.81378 0.77360 0.29132 0.96237 0.79305 0.81879 -0.09283 0.07112 0.16294 1.17435 0.81403 0.75392 0.53535 0.95135 0.92538 0.75271 0.03653 0.08699 0.22049 1.17440 0.81399 0.75861 0.53422 0.95286 0.92284 0.74532 0.20923 0.06033 0.23086 1.17434 0.81414 0.75308 0.50907 0.91246 0.94834 0.77589 -0.04434 0.13630 0.24068 1.17414 0.81431 0.72479 0.71896 0.89794 0.91808 0.94129 0.17837 0.17738 0.23658 0.51195 0.19597 0.51882 0.22707 0.51825 0.23599 0.51011 0.24658 0.50961 0.24037 0.51442 0.26436 0.48325 0.13090 0.46667 0.12376 -4.2403 1.8502 -3.1704 5.6085 -81.9758 -78.8263 -76.5054 -1.4470 -6.7955 -0.2199 -2.8733 0.2762 2.5971 -1.4470 -6.7955 -0.2199 -103.8868 21.8941 -14.3640 -27.5693 0.8996 -13.3947 -2.9300 3.8622 -1.1057 -1.8232 -1918.9298 -718.1496 -169.7502 -35.6433 -23.9000 -43.7539 1.2448 -33.5037 -3.5322 -461.7194 -348.6485 -172.2935 -8.6816 -2.4360 20.5277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.13749999999993 AuxInfo=1/0/N:12,11,10,9,7,6,8,2,3,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;s1;;s2s6s7;s6;s7;s9s10;s7;s9;s10;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.163109 0.000000 1.851466 3.982568 0.000000 1.611822 4.618216 2.805887 0.000000 1.643712 2.647558 2.825996 2.807344 0.000000 1.850335 2.490611 2.794878 2.909926 2.818704 0.000000 4.153373 2.398216 4.826477 5.303415 4.495460 2.441606 0.000000 2.832213 1.378599 3.663024 4.132663 3.070794 1.424313 1.431933 0.000000 2.788297 3.783972 3.434145 3.248373 4.095069 1.410083 2.873484 2.501563 0.000000 4.613789 3.681319 5.191275 5.468329 5.359006 2.763766 1.409103 2.442844 2.441307 0.000000 4.097621 4.237215 4.634859 4.625150 5.219088 2.409765 2.480950 2.859753 1.404621 1.419398 0.000000 5.360890 2.786387 5.988458 6.623629 5.335052 3.824597 1.512081 2.531799 4.385446 2.565226 3.878433 0.000000 2.889412 4.667227 3.409530 2.834239 4.423316 2.179020 3.967585 3.482695 1.094401 3.447205 2.188990 5.479375 0.000000 5.709657 4.550799 6.226439 6.528724 6.418265 3.859690 2.155402 3.430186 3.428989 1.095926 2.175791 2.762862 4.350919 0.000000 4.957165 5.330334 5.387298 5.244929 6.201999 3.408796 3.464191 3.953242 2.168878 2.186447 1.093612 4.750808 2.528157 2.507286 0.000000 5.528706 2.762190 5.888491 6.946557 5.366559 4.175069 2.168884 2.838331 4.887895 3.293334 4.521748 1.105047 5.959999 3.533149 5.423636 0.000000 5.523941 2.733011 6.405595 6.740375 5.242554 4.166935 2.167929 2.827322 4.883664 3.298679 4.520715 1.104963 5.952623 3.543617 5.423356 1.766326 0.000000 6.274978 3.877642 6.852390 7.450536 6.380802 4.608350 2.167383 3.457013 4.899475 2.675234 4.092809 1.102586 5.979468 2.411806 4.772907 1.794972 1.795833 0.000000 2.589978 1.019967 3.519974 4.040632 1.697800 2.578288 3.269457 1.986644 3.982000 4.425242 4.725591 3.801572 4.687990 5.380975 5.806487 3.751318 3.679335 4.888461 0.000000 2.356644 4.740479 1.002454 2.935198 3.105693 3.684346 5.791176 4.567721 4.299483 6.174046 5.561093 6.923755 4.113845 7.216734 6.266328 6.791554 7.281437 7.818200 4.126264 0.000000 1.4030488 0.6045031 0.4771841 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= 141 141 141 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3986 LenP2D= 13538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.14D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -968.927038671695 -968.860555497163 0.066483174533 -969.310997484313 -0.450441987150 -969.383634869260 -0.072637384948 -969.469736086969 -0.086101217709 -969.478757840530 -0.009021753561 -969.480737294682 -0.001979454153 -969.480994610201 -0.000257315519 -969.481020874267 -0.000026264065 -969.481021517729 -0.000000643463 -969.480892095265 0.000129422464 -969.480892231280 -0.000000136015 -969.480892169721 0.000000061559 -969.480892317202 -0.000000147481 -969.480892322903 -0.000000005701 -969.480892323142 -0.000000000239 -969.480892323182 -0.000000000040 -969.480892323196 -0.000000000013 -969.480892323178 0.000000000018 -969.480892323 19 9.677667384103e+02 -4.009029016801e+03 1.208613718430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66827208e+00 7.27932328e-01 -1.24731523e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.075143230 0.033997647 -0.032902089 -0.027352696 -0.021196804 -0.004690609 0.013911396 -0.047593199 -0.073368799 0.087286723 0.141645254 0.014359303 0.028659923 -0.132496102 0.103575646 -0.036805428 0.022095815 -0.009343471 -0.025182130 -0.004632760 0.000707779 0.008976746 -0.002354145 0.000830551 0.003551403 0.016075588 -0.000868153 0.002354453 0.004573495 0.000109406 0.000617115 0.011588189 0.000395609 -0.002992058 -0.005739859 -0.000025217 0.007994527 0.001174817 0.000675913 -0.005910826 -0.002137339 -0.000189252 -0.000328910 0.005682670 0.000195798 0.000768167 -0.007916377 -0.002348073 0.000675655 -0.007775866 0.002389859 -0.003509270 0.003774407 -0.000106220 0.020814178 -0.012126200 0.005243249 0.001614264 0.003360770 -0.004641228 0.141645254 0.036062454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.568527296320 -969.568539728931 -0.000012432611 -969.568538503958 0.000001224973 -969.568539882886 -0.000001378928 -969.568539887423 -0.000000004537 -969.568539903494 -0.000000016071 -969.568539904472 -0.000000000979 -969.568539904685 -0.000000000213 -969.568539904692 -0.000000000007 -969.568539904699 -0.000000000007 -969.568539905 10 9.659117894075e+02 -3.929987248776e+03 1.170798658978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 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 -88.341588 -18.819694 -18.805545 -18.804174 -18.803802 -10.008780 -9.980395 -9.947799 -9.943970 -9.935504 -9.932629 -9.903833 -7.931943 -5.951577 -5.950526 -5.949158 -1.024636 -0.990669 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74108 1.22732 0.97832 1.00470 1.15868 0.56045 1.79832 1.79647 1.79490 0.20874 0.20806 0.21013 0.71825 0.70401 0.66073 0.47153 0.30150 0.47403 1.13228 0.85944 0.94703 0.89822 1.14717 1.04674 1.26763 0.30185 0.29616 0.50249 1.13266 0.85918 0.96668 0.95927 1.06451 1.33032 0.94070 0.35388 0.57225 0.37187 1.13290 0.85883 0.98675 1.01467 1.11416 1.01409 1.12390 0.42763 0.37953 0.42886 1.13282 0.85894 0.97559 1.01060 1.24199 0.85353 1.17905 0.51534 0.28824 0.48237 1.17434 0.81390 0.73939 0.61755 0.74232 0.94185 0.92112 -0.05837 0.03706 0.29200 1.17440 0.81399 0.75963 0.37227 0.88244 0.92351 0.77616 -0.18394 -0.11649 0.21629 1.17443 0.81385 0.77169 0.35157 0.93940 0.79167 0.80146 -0.06409 0.05730 0.18007 1.17438 0.81407 0.75640 0.54215 0.94527 0.90838 0.75946 0.07225 0.05310 0.21274 1.17443 0.81404 0.75746 0.54684 0.94584 0.91112 0.74368 0.20015 0.05181 0.23485 1.17438 0.81418 0.75363 0.51938 0.89915 0.94065 0.77637 -0.03290 0.13543 0.24267 1.17418 0.81432 0.72393 0.72775 0.89351 0.90560 0.93727 0.18084 0.17258 0.23674 0.50796 0.21566 0.51474 0.24201 0.51351 0.24313 0.50515 0.24521 0.50500 0.24575 0.51075 0.27362 0.44523 0.16765 0.47234 0.14015 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O C C C C C C C H H H H H H H H 0.982784 -0.399006 -0.551318 -0.481320 -0.538469 -0.221163 0.381753 0.182647 -0.238185 -0.380207 -0.222935 -0.766719 0.276377 0.243245 0.243361 0.249644 0.249244 0.215629 0.387119 0.387517 0.00000 -1.07594568e+00 6.09259602e-01 -5.18665158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7348 1.5486 -1.3183 3.4081 -70.8421 -77.8524 -81.8283 -2.3240 -7.9653 -0.5396 5.9988 -1.0114 -4.9874 -2.3240 -7.9653 -0.5396 -49.6017 23.1306 15.2243 -25.9315 -2.6853 -32.1567 -1.5524 -5.9515 -0.0647 0.2305 -1831.2274 -764.1715 -243.7093 -60.0501 -106.2664 -50.7766 18.6370 15.5926 26.7412 -485.3945 -349.9566 -182.9761 4.0291 6.6096 -6.2329 0 -969.5685399 4.896E-9 6.843E-5 4.4599708,-0.7519724,-3.7079984,-1.7278268,-5.9220018,-0.4011827 C01 [X(C7H8O4S1)] -1.0759457 0.6092596 -0.5186652 @ -0.000139757 -0.000345617 -0.000092709 -0.000039186 0.000040230 -0.000029291 0.000086512 -0.000016250 -0.000003554 0.000145510 0.000222559 0.000114996 -0.000020359 0.000138365 -0.000062610 -0.000039927 -0.000016562 0.000031520 0.000025678 0.000015860 0.000011199 -0.000008126 -0.000042345 0.000011181 0.000048563 -0.000011529 -0.000010196 -0.000022294 -0.000020003 0.000007259 0.000016385 0.000010027 0.000005006 0.000010099 0.000011882 0.000003633 -0.000008708 0.000004950 0.000013556 0.000009609 0.000013148 0.000000700 0.000003328 -0.000000592 0.000004888 -0.000010982 0.000011245 -0.000004039 -0.000006792 0.000009176 -0.000000991 -0.000005166 0.000005408 0.000003103 0.000005893 -0.000018455 0.000004035 -0.000050283 -0.000011497 -0.000007686 180.13749999999993 AuxInfo=1/0/N:12,11,10,9,7,6,8,2,3,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;s1;;s2s6s7;s6;s7;s9s10;s7;s9;s10;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000077632 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8O4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.13749999999993 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,2,3,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;s1;;s2s6s7;s6;s7;s9s10;s7;s9;s10;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15888.inp" -scrdir="/scratch/" chk=000077632-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000343 0.000083 0.024412 0.005598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440502e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.7082124677 144 332 144 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.13749999999993 AuxInfo=1/0/N:12,11,10,9,7,6,8,2,3,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;s1;;s2s6s7;s6;s7;s9s10;s7;s9;s10;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.163109 0.000000 1.851466 3.982568 0.000000 1.611822 4.618216 2.805887 0.000000 1.643712 2.647558 2.825997 2.807344 0.000000 1.850335 2.490611 2.794878 2.909926 2.818705 0.000000 4.153373 2.398217 4.826477 5.303416 4.495460 2.441606 0.000000 2.832213 1.378599 3.663024 4.132663 3.070795 1.424313 1.431933 0.000000 2.788297 3.783971 3.434145 3.248373 4.095069 1.410082 2.873483 2.501563 0.000000 4.613789 3.681319 5.191275 5.468329 5.359006 2.763766 1.409103 2.442844 2.441307 0.000000 4.097622 4.237216 4.634860 4.625150 5.219089 2.409765 2.480950 2.859753 1.404622 1.419397 0.000000 5.360890 2.786388 5.988458 6.623630 5.335052 3.824598 1.512082 2.531800 4.385446 2.565227 3.878434 0.000000 2.889413 4.667227 3.409531 2.834240 4.423316 2.179020 3.967585 3.482695 1.094401 3.447205 2.188990 5.479375 0.000000 5.709658 4.550799 6.226439 6.528725 6.418265 3.859690 2.155401 3.430186 3.428990 1.095927 2.175791 2.762862 4.350919 0.000000 4.957165 5.330334 5.387298 5.244929 6.201999 3.408796 3.464190 3.953241 2.168877 2.186447 1.093611 4.750808 2.528156 2.507286 0.000000 5.528706 2.762191 5.888491 6.946558 5.366559 4.175069 2.168884 2.838330 4.887894 3.293334 4.521747 1.105046 5.959999 3.533149 5.423635 0.000000 5.523941 2.733011 6.405596 6.740375 5.242555 4.166935 2.167929 2.827323 4.883664 3.298679 4.520715 1.104963 5.952623 3.543617 5.423355 1.766326 0.000000 6.274978 3.877642 6.852390 7.450537 6.380802 4.608351 2.167383 3.457013 4.899475 2.675235 4.092809 1.102586 5.979468 2.411806 4.772907 1.794972 1.795833 0.000000 2.589978 1.019967 3.519974 4.040632 1.697800 2.578288 3.269458 1.986644 3.982000 4.425243 4.725592 3.801572 4.687990 5.380976 5.806487 3.751318 3.679335 4.888461 0.000000 2.356643 4.740478 1.002454 2.935198 3.105694 3.684345 5.791176 4.567721 4.299482 6.174046 5.561093 6.923755 4.113845 7.216734 6.266327 6.791554 7.281437 7.818199 4.126264 0.000000 C7H8O4S 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 0 180.13749999999993 AuxInfo=1/0/N:12,11,10,9,7,6,8,2,3,4,5,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20SOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;s1;;s2s6s7;s6;s7;s9s10;s7;s9;s10;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.4030487 0.6045030 0.4771840 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= 4278 NPrTT= 21596 LenC2= 3986 LenP2D= 13538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.14D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -968.972470111333 -968.621926889697 0.350543221636 -968.834457701712 -0.212530812015 -967.870458985414 0.963998716298 -969.393940886500 -1.523481901086 -969.420162948527 -0.026222062027 -969.559280735243 -0.139117786715 -969.566836341045 -0.007555605803 -969.568306983522 -0.001470642477 -969.568489420469 -0.000182436947 -969.568518082421 -0.000028661952 -969.568522074970 -0.000003992548 -969.568526851286 -0.000004776317 -969.568525802695 0.000001048591 -969.568526952278 -0.000001149583 -969.568527009489 -0.000000057211 -969.568527063244 -0.000000053754 -969.568527074028 -0.000000010785 -969.568527075350 -0.000000001321 -969.568527075443 -0.000000000093 -969.568527075466 -0.000000000023 -969.568527075 21 9.659117212892e+02 -3.929986982816e+03 1.170798521984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 3.66D+02 8.41D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 1.87D+02 2.26D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 7.69D-01 1.31D-01. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 8.91D-04 5.10D-03. 46 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 1.62D-07 4.21D-05. 9 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 2.41D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 3.37D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.011 -1.555 124.280 1.175 -0.686 68.801 284.808 -19.688 322.213 18.348 -2.843 153.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.700S 2017-06-17T23:41:09.000+02:00 -88.34159 -18.81969 -18.80555 -18.80418 -18.80380 -10.00878 -9.98040 -9.94780 -9.94398 -9.93551 -9.93263 -9.90383 -7.93194 -5.95158 -5.95053 -5.94916 -1.02464 -0.99067 -0.93546 -0.91953 -0.81654 -0.74849 -0.71723 -0.66183 -0.64393 -0.58778 -0.56101 -0.51929 -0.49620 -0.48572 -0.46779 -0.44082 -0.42684 -0.40326 -0.40077 -0.38606 -0.36935 -0.35940 -0.35523 -0.34614 -0.32635 -0.32049 -0.30321 -0.29407 -0.28260 -0.27494 -0.26611 -0.25792 -0.22277 -0.13722 -0.09644 -0.05819 -0.04655 -0.03462 -0.00504 0.03635 0.07480 0.07868 0.09767 0.11250 0.11541 0.13352 0.15218 0.16007 0.16912 0.17673 0.21677 0.22253 0.23266 0.23345 0.24355 0.26765 0.27995 0.31451 0.33176 0.33349 0.34043 0.34613 0.36127 0.36739 0.37555 0.37879 0.39889 0.40585 0.41499 0.43176 0.45185 0.47614 0.49895 0.51334 0.52136 0.53300 0.57894 0.58305 0.58750 0.59970 0.60880 0.66155 0.67931 0.68708 0.70700 0.73464 0.74815 0.77016 0.77357 0.80156 0.82968 0.83649 0.87539 0.88996 0.91605 0.94788 0.96348 0.99322 1.03075 1.03700 1.05934 1.08219 1.10711 1.13774 1.17537 1.22803 1.28427 1.30839 1.38441 1.41919 1.57729 1.73200 4.99153 5.03477 5.06504 7.29438 22.25216 22.51928 22.54826 22.60675 22.63307 22.65100 22.74861 41.33756 41.39278 41.43610 41.52273 191.52856 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 S O O O O C C C C C C C H H H H H H H H 0.982881 -0.399006 -0.551325 -0.481287 -0.538506 -0.221298 0.381687 0.182594 -0.238066 -0.380143 -0.222963 -0.766725 0.276372 0.243229 0.243387 0.249647 0.249256 0.215635 0.387112 0.387519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O C C C C C C C 0.982881 -0.011893 -0.163807 -0.481287 -0.538506 -0.221298 0.381687 0.182594 0.038305 -0.136914 0.020424 -0.052186 0.00000 1.01214496e+00 7.19282897e-01 5.06032444e-01 1.53010967e+02 -1.55508022e+00 1.24279707e+02 1.17542809e+00 -6.86328529e-01 6.88007312e+01 -10.3104 -0.0012 0.0017 0.0026 5.1980 9.2140 41.4495 89.9504 112.5645 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 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