Gaussian 09 GINC-KIMIK2024 CBGUSER 000241740 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 120.1286 0 1 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s1;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6708.inp" -scrdir="/scratch/" chk=000241740.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 5 6 3 4 4 5 9 10 11 12 13 7 8 14 15 16 17 18 19 20 1.8152 1.8468 1.4667 1.4629 1.5067 1.4994 1.098 1.0873 1.0866 1.1093 1.1074 1.5163 1.5178 1.1199 1.0985 1.097 1.0982 1.0986 1.0988 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 4 4 5 2 2 3 3 10 1 1 1 3 3 12 1 1 1 7 7 8 6 6 6 15 15 16 6 6 6 18 18 19 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 5 9 5 9 9 10 11 10 11 11 3 12 13 12 13 13 7 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 103.3515 115.3033 112.8928 120.7156 119.2349 116.0407 114.1941 114.2154 120.726 121.2015 114.3617 108.8279 107.0825 110.4404 111.2487 112.2693 106.8429 109.1186 104.7603 108.2583 113.3097 110.3896 110.7358 111.0124 112.0271 112.3665 106.8587 106.989 107.2736 110.7831 112.0482 112.6039 106.9479 106.834 107.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 5 5 9 9 2 2 2 4 4 4 9 9 9 1 1 1 8 8 8 14 14 14 1 1 1 7 7 7 14 14 14 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 12 13 7 8 14 10 11 10 11 1 12 13 1 12 13 1 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 69.8745 -169.7704 -53.7926 79.7942 -158.5764 -40.3813 -155.5826 1.489 1.0103 158.0818 -84.8129 157.4394 37.7581 -152.2805 89.9717 -29.7096 50.4147 -67.333 172.9856 176.0595 -64.5647 56.2893 59.7658 179.1416 -60.0044 -65.0852 54.2906 175.1446 179.558 60.2107 -60.8684 -61.6047 179.048 57.969 63.0592 -56.2881 -177.3672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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= 2926 NPrTT= 14064 LenC2= 2833 LenP2D= 9758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.53D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00533 0.00550 0.00714 0.00865 0.02244 0.03058 0.04145 0.04589 0.04977 0.05284 0.05444 0.05594 0.05730 0.05780 0.05834 0.07637 0.11425 0.13499 0.14024 0.14871 0.15518 0.15870 0.15995 0.16004 0.16012 0.16039 0.16272 0.16566 0.16951 0.19081 0.19793 0.20428 0.22313 0.24315 0.28687 0.29027 0.30695 0.30974 0.31426 0.32312 0.32432 0.32913 0.33165 0.33477 0.33838 0.33846 0.33909 0.33919 0.33964 0.34095 0.35054 0.35146 0.35269 RFO step: Lambda=-7.16540356D-08. 1 2 3 0.00135920 0.00000108 0.00000000 0.00000092 0.00000008 0.00000008 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 A33 A34 A35 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 3.57427 3.63668 2.87139 2.85073 2.83703 2.85461 2.07539 2.07285 2.07462 2.08851 2.08485 2.90278 2.90831 2.08418 2.09350 2.08557 2.08800 2.09043 2.08681 2.08978 1.77434 2.02569 1.96744 2.11933 2.06285 2.01953 2.00723 2.00054 2.08615 2.08042 2.02029 1.97677 1.81637 1.91026 1.92712 1.93448 1.89397 1.94662 1.84502 1.84590 1.96840 1.92334 1.92945 1.91584 1.94722 1.93556 1.87073 1.89255 1.90003 1.91401 1.94599 1.93872 1.88871 1.88350 1.89112 1.14203 -3.04771 -1.02607 1.13186 -3.00602 -0.95916 -2.65704 0.00805 0.04378 2.70887 -1.45671 2.79746 0.69815 -2.66451 1.58965 -0.50966 0.90760 -1.12142 3.06246 3.11549 -1.09663 1.02462 1.04237 3.11344 -1.04849 -1.12302 0.94805 3.06930 3.11718 1.02566 -1.08557 -1.03462 -3.12613 1.04582 1.12741 -0.96411 -3.07534 0.00004 0.00005 0.00004 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00014 0.00012 0.00018 0.00005 0.00003 -0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00007 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00020 -0.00010 -0.00008 0.00009 -0.00009 0.00009 -0.00004 -0.00005 -0.00002 -0.00003 0.00006 -0.00004 -0.00013 0.00001 0.00004 0.00007 0.00004 0.00008 -0.00019 0.00004 0.00006 -0.00002 0.00002 -0.00001 -0.00006 0.00005 -0.00006 -0.00004 0.00011 0.00004 -0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00126 -0.00131 -0.00133 -0.00013 -0.00013 -0.00018 -0.00018 -0.00015 0.00006 0.00009 0.00034 0.00049 0.00037 0.00039 0.00054 0.00042 0.00020 0.00035 0.00023 -0.00056 -0.00068 -0.00054 -0.00042 -0.00054 -0.00039 -0.00048 -0.00060 -0.00046 -0.00024 -0.00020 -0.00020 -0.00023 -0.00019 -0.00020 -0.00019 -0.00015 -0.00016 0.00008 0.00004 0.00010 -0.00004 -0.00012 -0.00001 0.00004 0.00003 0.00003 0.00002 0.00001 0.00016 0.00009 0.00001 -0.00005 0.00003 0.00003 -0.00004 0.00002 0.00000 0.00013 0.00011 -0.00002 -0.00009 0.00000 0.00003 0.00025 0.00032 -0.00022 -0.00006 -0.00009 0.00015 -0.00001 0.00002 -0.00016 -0.00004 0.00004 0.00003 0.00026 -0.00014 -0.00006 -0.00003 -0.00006 -0.00007 -0.00007 -0.00003 0.00011 0.00003 0.00003 -0.00013 -0.00005 0.00003 0.00010 0.00004 0.00003 0.00014 0.00002 0.00006 -0.00033 -0.00022 -0.00023 0.00061 -0.00028 0.00046 -0.00043 0.00064 0.00067 0.00076 0.00063 0.00066 0.00074 0.00078 0.00081 0.00090 -0.00127 -0.00122 -0.00125 -0.00158 -0.00153 -0.00156 -0.00144 -0.00139 -0.00142 -0.00099 -0.00099 -0.00101 -0.00081 -0.00081 -0.00083 -0.00094 -0.00094 -0.00096 0.00022 0.00015 0.00028 0.00001 -0.00009 -0.00007 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00009 0.00009 -0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00003 0.00000 0.00033 0.00002 -0.00010 0.00000 -0.00010 0.00012 0.00021 0.00027 -0.00024 -0.00009 -0.00004 0.00012 -0.00014 0.00003 -0.00012 0.00003 0.00007 0.00011 0.00007 -0.00010 -0.00001 -0.00005 -0.00003 -0.00008 -0.00012 0.00002 0.00005 -0.00001 0.00015 -0.00010 -0.00006 0.00002 0.00005 0.00005 0.00005 -0.00112 -0.00129 -0.00127 -0.00046 -0.00036 -0.00040 0.00042 -0.00043 0.00051 -0.00034 0.00098 0.00116 0.00113 0.00102 0.00120 0.00116 0.00098 0.00116 0.00113 -0.00183 -0.00190 -0.00178 -0.00200 -0.00207 -0.00195 -0.00192 -0.00199 -0.00187 -0.00123 -0.00118 -0.00121 -0.00105 -0.00100 -0.00103 -0.00113 -0.00109 -0.00112 3.57449 3.63683 2.87167 2.85074 2.83693 2.85454 2.07541 2.07287 2.07465 2.08851 2.08484 2.90288 2.90840 2.08417 2.09347 2.08559 2.08803 2.09040 2.08684 2.08978 1.77467 2.02571 1.96734 2.11934 2.06276 2.01965 2.00744 2.00081 2.08591 2.08033 2.02025 1.97689 1.81623 1.91029 1.92700 1.93450 1.89405 1.94673 1.84509 1.84580 1.96839 1.92330 1.92942 1.91576 1.94710 1.93558 1.87078 1.89253 1.90017 1.91391 1.94592 1.93874 1.88876 1.88356 1.89117 1.14091 -3.04900 -1.02733 1.13140 -3.00638 -0.95956 -2.65661 0.00762 0.04429 2.70853 -1.45572 2.79862 0.69928 -2.66349 1.59085 -0.50849 0.90858 -1.12026 3.06358 3.11365 -1.09853 1.02284 1.04037 3.11137 -1.05045 -1.12495 0.94606 3.06743 3.11595 1.02448 -1.08678 -1.03567 -3.12714 1.04479 1.12627 -0.96519 -3.07645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.004968 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.764354e-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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 5 6 3 4 4 5 9 10 11 12 13 7 8 14 15 16 17 18 19 20 1.8914 1.9244 1.5195 1.5085 1.5013 1.5106 1.0982 1.0969 1.0978 1.1052 1.1033 1.5361 1.539 1.1029 1.1078 1.1036 1.1049 1.1062 1.1043 1.1059 -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 5 2 2 4 4 5 2 2 3 3 10 1 1 1 3 3 12 1 1 1 7 7 8 6 6 6 15 15 16 6 6 6 18 18 19 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 5 9 5 9 9 10 11 10 11 11 3 12 13 12 13 13 7 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 101.6621 116.0634 112.7261 121.4289 118.1928 115.7108 115.0057 114.6224 119.5275 119.1993 115.754 113.2605 104.0705 109.45 110.4159 110.8374 108.5167 111.5331 105.7118 105.7625 112.7809 110.1995 110.5492 109.7694 111.5674 110.8994 107.1848 108.4349 108.8636 109.6645 111.4967 111.0804 108.215 107.9167 108.3534 -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|-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 6 6 6 5 5 5 5 5 9 9 2 2 2 4 4 4 9 9 9 1 1 1 8 8 8 14 14 14 1 1 1 7 7 7 14 14 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 12 13 7 8 14 10 11 10 11 1 12 13 1 12 13 1 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 65.4337 -174.621 -58.7894 64.8511 -172.2324 -54.9557 -152.2371 0.4612 2.5085 155.2068 -83.4631 160.2826 40.001 -152.6652 91.0805 -29.2011 52.0017 -64.2526 175.4658 178.5042 -62.8324 58.7064 59.7235 178.3869 -60.0743 -64.3444 54.319 175.8578 178.6011 58.7663 -62.1983 -59.2795 -179.1143 59.9211 64.5957 -55.2392 -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 0 120.1286 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s1;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.413714 0.000000 2.701811 1.466715 0.000000 4.088942 1.462909 1.506687 0.000000 1.815217 2.505829 1.499356 2.612648 0.000000 1.846798 3.179391 3.304035 4.358634 2.872970 0.000000 2.746663 3.956193 4.203598 5.001595 3.450672 1.516299 0.000000 2.672549 4.336074 4.436632 5.597013 4.139572 1.517757 2.534573 0.000000 2.890588 2.147052 1.098004 2.256471 2.213405 3.653494 4.819612 4.470279 0.000000 4.955633 2.150821 2.264135 1.087283 3.567501 5.222741 5.985052 6.332784 2.598632 0.000000 4.510124 2.150510 2.268688 1.086567 2.858275 4.744531 5.071352 6.126127 3.197573 1.826871 0.000000 2.389255 3.428026 2.164295 3.143166 1.109297 3.833474 4.343066 4.983051 2.633764 3.974684 3.295634 0.000000 2.434233 2.672358 2.175533 2.766005 1.107431 3.001900 3.088171 4.451302 3.129787 3.836706 2.614315 1.780122 0.000000 2.441455 2.279666 2.804036 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74102 1.22739 0.97723 1.00858 1.06446 0.85897 1.79226 1.80932 1.79561 0.21207 0.20945 0.21182 0.61975 0.83691 0.65862 0.40073 0.87260 0.51841 1.13264 0.85904 0.97076 0.95099 1.02369 1.33481 0.98976 0.28439 0.47053 0.26986 1.17443 0.81409 0.76907 0.47759 0.86426 0.95472 0.74743 0.05321 0.13035 -0.01560 1.17434 0.81426 0.76584 0.59408 0.80014 0.96995 0.85049 0.08546 0.20640 0.11874 1.17424 0.81420 0.71816 0.78810 0.84335 0.90892 0.93807 0.13645 0.17590 0.24725 1.17434 0.81415 0.71720 0.69969 0.89411 0.89077 0.82900 0.12157 0.08493 0.13379 1.17424 0.81431 0.72768 0.65246 0.91775 0.87534 0.92510 0.21357 0.12569 0.21946 1.17422 0.81433 0.72495 0.67923 0.89093 0.90434 0.92809 0.15321 0.17969 0.23078 0.51348 0.22491 0.51832 0.25391 0.51885 0.25857 0.50349 0.23482 0.50573 0.23614 0.50315 0.19076 0.51293 0.27355 0.51486 0.26226 0.51081 0.26157 0.51220 0.26957 0.51120 0.24996 0.51148 0.26702 -1.6442 -0.7824 0.0617 1.8219 -50.0963 -56.0111 -62.0508 1.3011 3.9740 -0.5136 5.9564 0.0416 -5.9981 1.3011 3.9740 -0.5136 -78.2967 33.3656 41.5287 -27.4323 12.1498 20.0961 -27.1283 9.6420 13.8062 0.2825 -1223.3647 -279.0129 -388.6200 15.8740 22.3912 23.7862 -11.1632 67.6887 -6.3432 -256.7262 -275.7551 -114.5701 -4.0537 15.2836 10.8621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.1286 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s1;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.591527 0.000000 2.848864 1.519472 0.000000 4.226037 1.508542 1.501291 0.000000 1.891422 2.570534 1.510593 2.626946 0.000000 1.924450 3.278886 3.402988 4.465222 2.958469 0.000000 2.869336 3.652969 4.025431 4.731607 3.385792 1.536087 0.000000 2.770586 4.655420 4.742530 5.901530 4.299084 1.539013 2.561033 0.000000 3.058798 2.191875 1.098249 2.240074 2.219795 3.760552 4.704657 4.862157 0.000000 5.097682 2.208580 2.253943 1.096903 3.571570 5.343022 5.727165 6.700664 2.561126 0.000000 4.602502 2.204763 2.251058 1.097843 2.843856 4.844667 4.781737 6.359451 3.173539 1.858749 0.000000 2.411500 3.488605 2.160576 3.152886 1.105192 3.901617 4.342354 5.103737 2.605878 3.955877 3.281088 0.000000 2.486835 2.716292 2.164422 2.759005 1.103257 3.100523 2.990289 4.549412 3.120653 3.829354 2.578026 1.792508 0.000000 2.464354 2.509923 2.933706 3.869206 3.015491 1.102901 2.178509 2.185532 3.207322 4.619997 4.413505 4.042157 3.264507 0.000000 3.856449 4.098750 4.780868 5.325185 4.369657 2.176701 1.107833 2.809320 5.429097 6.249661 5.388407 5.378509 3.954551 2.544670 0.000000 3.097216 3.090368 3.530172 3.970253 2.945600 2.196345 1.103636 3.523970 4.399413 5.005863 3.847630 3.913484 2.286270 2.505988 1.779825 0.000000 3.049930 4.597904 4.733431 5.520435 3.785864 2.188912 1.104923 2.828257 5.408711 6.563518 5.466587 4.563078 3.328923 3.099863 1.795081 1.796495 0.000000 3.780481 5.027026 5.408270 6.403277 5.119486 2.176707 2.804262 1.106206 5.569914 7.167227 6.847242 6.017926 5.249189 2.551713 2.597627 3.810186 3.172923 0.000000 2.930694 4.876597 4.813476 6.081982 4.539405 2.198545 3.523538 1.104295 4.679543 6.761027 6.693000 5.245345 5.024848 2.518915 3.817507 4.372514 3.844417 1.790768 0.000000 2.958852 5.457735 5.380425 6.586707 4.650788 2.194493 2.830976 1.105865 5.554865 7.459321 6.935900 5.320331 4.824314 3.107785 3.180834 3.850580 2.649260 1.788657 1.792055 0.000000 2.7038790 0.9984489 0.8673692 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= 112 112 112 112 112 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 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= 2926 NPrTT= 14064 LenC2= 2819 LenP2D= 9660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.81D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -708.381313873474 -708.428985263270 -0.047671389796 -708.551922788019 -0.122937524749 -708.553821728002 -0.001898939983 -708.563833238562 -0.010011510560 -708.564230850680 -0.000397612118 -708.564237560989 -0.000006710309 -708.564238639284 -0.000001078296 -708.564471212464 -0.000232573180 -708.564471351472 -0.000000139007 -708.564471346312 0.000000005160 -708.564471385645 -0.000000039334 -708.564471387966 -0.000000002321 -708.564471388135 -0.000000000169 -708.564471388138 -0.000000000002 -708.564471388155 -0.000000000018 -708.564471388 16 7.063992807258e+02 -2.606325497028e+03 7.231036921070e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21045329. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.46879949e-01 -3.07821577e-01 2.42829687e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013678964 0.009214916 -0.034315073 0.023163727 0.006381726 0.029803662 -0.015954592 -0.003243663 -0.009989858 -0.012644483 0.001102057 -0.002678399 -0.015164134 -0.011634876 -0.001941933 -0.006195662 0.002905484 0.016597462 0.005010665 -0.009313209 0.007452316 0.008859862 0.009519707 0.004784356 -0.001908667 -0.000969140 -0.002194146 -0.005816470 0.004966519 -0.001692717 -0.001377105 -0.008270346 -0.003386656 0.002085405 0.002198380 0.001850851 -0.002265392 0.002764774 0.001538982 0.007449263 -0.002505866 -0.007353570 0.002182354 0.000577784 0.006408901 -0.004983807 -0.002886850 0.000363147 0.002382313 0.000954228 -0.004890906 0.002214340 -0.001038759 0.005156994 -0.002773087 0.002724748 -0.001061557 0.002056505 -0.003447611 -0.004451858 0.034315073 0.009119465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.574152443185 -708.574212434286 -0.000059991101 -708.574212063587 0.000000370699 -708.574400448666 -0.000188385078 -708.574400371583 0.000000077082 -708.574400611597 -0.000000240013 -708.574400682081 -0.000000070485 -708.574400684099 -0.000000002017 -708.574400684161 -0.000000000063 -708.574400684163 -0.000000000002 -708.574400684158 0.000000000006 -708.574400684 11 7.059045735295e+02 -2.585940315919e+03 7.132596057613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21044481. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -88.064168 -18.776905 -9.963498 -9.954923 -9.930702 -9.924879 -9.885221 -9.881756 -7.664990 -5.688543 -5.683642 -5.673905 -0.964027 -0.737199 -0.697639 -0.620864 -0.615171 -0.587365 -0.539244 -0.497855 -0.453062 -0.424761 -0.404406 -0.396847 -0.380405 -0.357192 -0.346341 -0.337158 -0.329067 -0.319290 -0.300263 -0.297651 -0.271615 -0.251756 -0.219299 -0.182391 0.005147 0.021820 0.024937 0.051177 0.087474 0.098910 0.105975 0.114142 0.126960 0.140916 0.149652 0.157243 0.170751 0.179201 0.187554 0.189654 0.200894 0.211972 0.228058 0.239303 0.262576 0.277164 0.286137 0.295395 0.307699 0.315799 0.320880 0.331536 0.339599 0.350121 0.370705 0.378540 0.404889 0.415634 0.435263 0.445868 0.478140 0.491750 0.575175 0.632244 0.647227 0.707120 0.747720 0.795276 0.819371 0.851115 0.884890 0.916974 0.938444 0.966483 0.986995 1.004351 1.057477 1.077438 1.095357 1.105088 1.129636 1.146486 1.173347 1.217517 1.263200 1.295055 1.330401 1.572481 5.167621 5.177616 5.284155 7.427645 22.390603 22.497841 22.554823 22.615991 22.633702 22.650457 41.464479 191.665277 121.096274 29.118775 15.958204 15.957682 15.956909 15.959891 15.956984 15.957080 18.392960 17.452809 17.460543 17.473378 2.309641 1.575989 1.523434 2.030349 1.374996 1.821562 1.433898 1.465171 1.241925 1.335347 1.059469 1.136282 1.085555 1.119942 1.315596 1.079707 1.637068 1.584760 1.248462 1.213179 1.722959 1.750924 2.275612 1.868971 2.034491 2.106152 2.024209 2.026506 1.099551 1.102653 1.159970 1.073347 1.099539 1.246534 1.113140 1.091687 1.290003 1.126708 1.001844 1.143843 1.152499 1.119018 1.314129 1.425004 1.472464 1.445437 1.385650 1.707897 1.237948 1.633089 1.673069 1.839023 1.419649 1.312487 1.453738 1.794392 1.995156 2.629253 2.081721 2.251815 2.289378 2.166076 2.532886 2.606015 2.511807 2.477703 2.407598 2.646391 2.649008 2.864380 2.875163 3.039955 2.869495 3.209682 3.110788 2.795187 2.630039 2.625088 2.593305 2.638247 2.600634 2.717255 2.970113 2.648908 2.644011 2.659909 2.748498 5.136330 13.843659 13.895047 13.872917 29.714286 57.414164 57.412911 57.392720 57.379162 57.397163 57.373864 105.850892 495.184237 7.059045735295D+02 PT530.300S 2018-01-19T05:58:11.000+01:00 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 C C C C C C H H H H H H H H H H H H 0.184792 -0.286479 0.030464 -0.379701 -0.744653 -0.359551 -0.645594 -0.679746 0.261614 0.227772 0.222572 0.261692 0.258133 0.306098 0.213516 0.222887 0.227618 0.218227 0.238834 0.221503 0.00000 -9.92488 -9.88522 -9.88176 -7.66499 -5.68854 -5.68364 -5.67390 -0.96403 -0.73720 -0.69764 -0.62086 -0.61517 -0.58736 -0.53924 -0.49786 -0.45306 -0.42476 -0.40441 -0.39685 -0.38040 -0.35719 -0.34634 -0.33716 -0.32907 -0.31929 -0.30026 -0.29765 -0.27161 -0.25176 -0.21930 -0.18239 0.00515 0.02182 0.02494 0.05118 0.08747 0.09891 0.10598 0.11414 0.12696 0.14092 0.14965 0.15724 0.17075 0.17920 0.18755 0.18965 0.20089 0.21197 0.22806 0.23930 0.26258 0.27716 0.28614 0.29540 0.30770 0.31580 0.32088 0.33154 0.33960 0.35012 0.37070 0.37854 0.40489 0.41563 0.43526 0.44587 0.47814 0.49175 0.57517 0.63224 0.64723 0.70712 0.74772 0.79528 0.81937 0.85111 0.88489 0.91697 0.93844 0.96648 0.98699 1.00435 1.05748 1.07744 1.09536 1.10509 1.12964 1.14649 1.17335 1.21752 1.26320 1.29505 1.33040 1.57248 5.16762 5.17762 5.28416 7.42765 22.39060 22.49784 22.55482 22.61599 22.63370 22.65046 41.46448 191.66528 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 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 -88.06417 -18.77690 -9.96350 -9.95492 -9.93070 -9.92488 -9.88522 -9.88176 -7.66499 -5.68854 -5.68364 -5.67390 -0.96403 -0.73720 -0.69764 -0.62086 -0.61517 -0.58736 -0.53924 -0.49786 -0.45306 -0.42476 -0.40441 -0.39685 -0.38040 -0.35719 -0.34634 -0.33716 -0.32907 -0.31929 -0.30026 -0.29765 -0.27161 -0.25176 -0.21930 -0.18239 0.00515 0.02182 0.02494 0.05118 0.08747 0.09891 0.10598 0.11414 0.12696 0.14092 0.14965 0.15724 0.17075 0.17920 0.18755 0.18965 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-0.07622 -0.13399 -0.40882 -0.51798 -0.37492 -0.27585 0.19717 -0.20377 0.14606 -0.20444 -0.09659 0.25791 0.22048 -0.84597 -1.13590 -0.01274 0.66438 0.55631 -0.28852 -1.33127 -0.80793 -0.96715 -0.65982 0.94645 -0.30907 0.43434 -0.05136 0.11096 -0.50570 -0.03671 -0.03605 0.04572 0.01936 0.06282 -0.01021 -0.00750 -0.09334 -0.00241 -0.01467 0.10393 0.08221 -0.00324 -0.00222 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 0.74106 1.22733 0.97795 1.00853 1.06884 0.87487 1.79121 1.80872 1.79486 0.21252 0.20991 0.21216 0.60134 0.82414 0.64502 0.43481 0.88544 0.54715 1.13275 0.85896 0.97724 0.96503 1.02439 1.30342 0.97477 0.31310 0.45894 0.29494 1.17447 0.81411 0.76778 0.48804 0.85828 0.95366 0.73650 0.03402 0.14186 -0.01221 1.17440 0.81427 0.76440 0.60531 0.80828 0.95733 0.82929 0.09597 0.18945 0.11777 1.17432 0.81421 0.71739 0.79653 0.82165 0.90559 0.92554 0.14909 0.20306 0.20716 1.17444 0.81415 0.71943 0.70282 0.87702 0.89209 0.79726 0.09686 0.11751 0.13535 1.17426 0.81435 0.72650 0.66705 0.92391 0.86620 0.91317 0.22351 0.12580 0.19838 1.17425 0.81434 0.72390 0.69257 0.87002 0.91303 0.92333 0.13435 0.19824 0.22306 0.51376 0.23311 0.51325 0.26176 0.51340 0.26892 0.50509 0.23971 0.50779 0.23901 0.51196 0.19870 0.50843 0.28106 0.51166 0.25760 0.50823 0.27172 0.50858 0.27633 0.50926 0.25731 0.50837 0.27090 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 C C C C C C H H H H H H H H H H H H 0.134140 -0.303553 0.043496 -0.356464 -0.714556 -0.326935 -0.633150 -0.667082 0.253133 0.224991 0.217684 0.255196 0.253195 0.289340 0.210512 0.230737 0.220055 0.215093 0.233431 0.220736 0.00000 -6.62306675e-01 -3.09264907e-01 -2.41378999e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6834 -0.7861 -0.0614 1.8589 -48.9807 -56.1384 -62.7857 1.3880 4.6307 0.1676 6.9876 -0.1701 -6.8174 1.3880 4.6307 0.1676 -81.0550 27.8092 43.2218 -27.5750 9.5077 20.4278 -26.4861 8.1804 14.9276 0.6055 -1268.5133 -250.6572 -438.4803 -23.7576 39.1079 -16.5240 12.6377 85.4089 15.7502 -258.7754 -293.2369 -119.2215 3.0254 18.2739 -4.9754 0 -708.5744007 3.059E-9 2.491E-5 5.1950739,-0.126496,-5.0685779,1.031953,3.4427824,0.1245819 C01 [X(C6H12O1S1)] -0.6623067 -0.3092649 -0.0241379 @ -0.000000304 -0.000018032 -0.000024919 0.000021873 0.000021124 0.000039102 -0.000043176 -0.000036710 -0.000029494 0.000065743 -0.000007089 0.000025566 -0.000019136 -0.000025097 0.000011399 -0.000000521 0.000044806 -0.000017124 0.000033119 -0.000056703 0.000064946 0.000061908 0.000022608 0.000023293 -0.000016192 -0.000004431 -0.000017787 -0.000017480 -0.000006931 -0.000021452 -0.000021989 -0.000007607 -0.000004661 -0.000011278 -0.000007110 0.000007363 -0.000003239 -0.000006629 0.000002570 -0.000010077 0.000007091 -0.000014075 0.000002264 0.000037165 -0.000017013 0.000004837 0.000016234 0.000024972 0.000003735 0.000008903 -0.000002145 -0.000026368 0.000012181 -0.000017851 -0.000017466 0.000004819 -0.000032287 -0.000006253 0.000001408 -0.000000403 120.1286 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s1;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241740 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.1286 0 1 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s1;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17394.inp" -scrdir="/scratch/" chk=000241740-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 000241740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000049 0.038373 0.017056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.054103e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 458.2017268639 112 252 112 36 36 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 0 120.1286 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s1;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.591527 0.000000 2.848864 1.519472 0.000000 4.226038 1.508542 1.501291 0.000000 1.891422 2.570533 1.510593 2.626947 0.000000 1.924450 3.278887 3.402989 4.465223 2.958469 0.000000 2.869336 3.652969 4.025432 4.731607 3.385792 1.536087 0.000000 2.770587 4.655421 4.742530 5.901531 4.299084 1.539013 2.561034 0.000000 3.058799 2.191875 1.098249 2.240074 2.219795 3.760553 4.704657 4.862157 0.000000 5.097682 2.208580 2.253943 1.096902 3.571570 5.343022 5.727165 6.700664 2.561126 0.000000 4.602502 2.204762 2.251058 1.097843 2.843856 4.844667 4.781737 6.359451 3.173539 1.858749 0.000000 2.411500 3.488605 2.160575 3.152886 1.105192 3.901617 4.342354 5.103737 2.605878 3.955877 3.281089 0.000000 2.486834 2.716291 2.164421 2.759005 1.103257 3.100523 2.990289 4.549413 3.120653 3.829353 2.578026 1.792508 0.000000 2.464354 2.509923 2.933707 3.869207 3.015491 1.102901 2.178509 2.185532 3.207322 4.619997 4.413505 4.042157 3.264507 0.000000 3.856450 4.098751 4.780868 5.325186 4.369657 2.176701 1.107833 2.809321 5.429098 6.249661 5.388407 5.378509 3.954551 2.544670 0.000000 3.097216 3.090368 3.530172 3.970254 2.945600 2.196346 1.103636 3.523970 4.399413 5.005863 3.847629 3.913484 2.286270 2.505988 1.779826 0.000000 3.049930 4.597904 4.733431 5.520436 3.785864 2.188911 1.104923 2.828256 5.408711 6.563518 5.466587 4.563078 3.328923 3.099862 1.795081 1.796495 0.000000 3.780481 5.027026 5.408270 6.403277 5.119485 2.176706 2.804261 1.106206 5.569914 7.167227 6.847241 6.017925 5.249189 2.551712 2.597627 3.810185 3.172922 0.000000 2.930694 4.876597 4.813476 6.081982 4.539404 2.198544 3.523538 1.104295 4.679543 6.761026 6.692999 5.245344 5.024848 2.518915 3.817507 4.372514 3.844416 1.790768 0.000000 2.958852 5.457735 5.380425 6.586708 4.650788 2.194492 2.830977 1.105865 5.554866 7.459321 6.935900 5.320331 4.824314 3.107785 3.180834 3.850580 2.649260 1.788657 1.792055 0.000000 C6H12OS 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 0 120.1286 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)/rA:20SOCCCCCCHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s1;s6;s6;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.7038789 0.9984488 0.8673691 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= 2926 NPrTT= 14064 LenC2= 2819 LenP2D= 9660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.81D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -708.397185118305 -708.435133508272 -0.037948389968 -708.555848042071 -0.120714533799 -708.559575645533 -0.003727603462 -708.573449850683 -0.013874205149 -708.574321130214 -0.000871279531 -708.574335231460 -0.000014101246 -708.574337352771 -0.000002121312 -708.574358705815 -0.000021353044 -708.574358860342 -0.000000154527 -708.574358848898 0.000000011444 -708.574358911317 -0.000000062419 -708.574358915956 -0.000000004639 -708.574358916134 -0.000000000178 -708.574358916147 -0.000000000014 -708.574358916144 0.000000000004 -708.574358916 16 7.059047965980e+02 -2.585940656453e+03 7.132597740751e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21044669. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21040005. 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= 6328 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= 4.34D-15 1.59D-09 XBig12= 1.09D+02 4.23D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 2.63D+01 9.20D-01. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 9.32D-02 4.37D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 2.01D-05 5.18D-04. 29 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 6.94D-10 2.91D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 6.89D-14 5.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 272 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.401 2.352 81.103 5.962 -0.378 66.760 159.547 4.855 150.797 14.825 3.184 105.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT439.700S 2018-01-19T06:00:16.000+01:00 -88.06416 -18.77690 -9.96349 -9.95492 -9.93069 -9.92487 -9.88522 -9.88175 -7.66498 -5.68854 -5.68364 -5.67390 -0.96402 -0.73719 -0.69764 -0.62086 -0.61517 -0.58736 -0.53924 -0.49785 -0.45306 -0.42476 -0.40440 -0.39684 -0.38040 -0.35719 -0.34634 -0.33716 -0.32907 -0.31929 -0.30026 -0.29765 -0.27162 -0.25175 -0.21930 -0.18239 0.00515 0.02183 0.02495 0.05118 0.08748 0.09891 0.10598 0.11414 0.12696 0.14092 0.14966 0.15726 0.17076 0.17920 0.18756 0.18966 0.20090 0.21198 0.22806 0.23931 0.26259 0.27718 0.28615 0.29542 0.30772 0.31582 0.32089 0.33159 0.33960 0.35013 0.37072 0.37854 0.40491 0.41565 0.43529 0.44588 0.47815 0.49174 0.57513 0.63225 0.64722 0.70711 0.74773 0.79528 0.81938 0.85114 0.88489 0.91698 0.93845 0.96649 0.98699 1.00435 1.05748 1.07744 1.09536 1.10509 1.12964 1.14650 1.17334 1.21751 1.26320 1.29505 1.33040 1.57247 5.16761 5.17762 5.28414 7.42765 22.39061 22.49784 22.55483 22.61600 22.63370 22.65046 41.46449 191.66528 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 C C C C C C H H H H H H H H H H H H 0.134050 -0.303570 0.043554 -0.356430 -0.714430 -0.326931 -0.633030 -0.667104 0.253087 0.224984 0.217656 0.255163 0.253170 0.289341 0.210480 0.230713 0.220021 0.215100 0.233441 0.220734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O C C C C C C 0.134050 -0.303570 0.296641 0.086209 -0.206096 -0.037590 0.028185 0.002171 0.00000 6.75328440e-01 4.55427706e-02 2.77345800e-01 1.05400643e+02 2.35168171e+00 8.11032104e+01 5.96229012e+00 -3.78442579e-01 6.67600422e+01 -20.5246 -9.8777 -4.7456 -0.0027 -0.0017 0.0030 31.1011 68.0733 83.0638 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 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|A|A|A 29.5778 67.9960 83.0558 179.1215 198.5791 210.3574 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