Gaussian 09 GINC-KIMIK2098 CBGUSER 000000345 EM64L-G09RevD.01 15-Apr-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 180.07129999999995 0 1 AuxInfo=1/0/N:10,8,9,7,12,13,11,2,5,3,6,1,4/CRV:3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:21OOOO1O1O1C3CC3CC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s9;s1s4s7;s2s5s8;s3s6s9;s8;s8;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7231.inp" -scrdir="/scratch/" chk=000000345.chk nprocshared=8 mem=21GB #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 000000345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 19 12 20 13 21 11 12 13 8 9 11 12 14 15 10 13 16 17 18 1.353 0.981 1.3598 0.981 1.3531 0.981 1.2208 1.2232 1.2209 1.5079 1.351 1.4864 1.5152 1.0972 1.0938 1.5026 1.4859 1.0942 1.0959 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 8 8 9 7 7 7 12 12 14 7 7 10 9 9 9 16 16 17 1 1 4 2 2 5 3 3 6 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 9 11 11 12 14 15 14 15 15 10 13 13 16 17 18 17 18 18 4 7 7 5 8 8 6 9 9 111.9864 111.8352 111.9904 124.9327 113.6417 121.4014 111.1461 109.5766 112.0113 107.6334 109.7848 106.4879 125.1589 121.7934 113.0368 112.6135 110.7544 110.7385 106.4645 107.3613 108.7135 124.9283 110.6649 124.2899 122.9218 111.1718 125.9063 124.8877 110.7873 124.1985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 21 21 9 9 9 11 11 11 8 8 11 11 8 8 9 9 7 7 14 14 15 15 7 7 7 13 13 13 7 7 10 10 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 12 12 13 13 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 4 7 5 8 6 9 12 14 15 12 14 15 10 13 10 13 1 4 1 4 2 5 2 5 2 5 16 17 18 16 17 18 3 6 3 6 1.7256 177.9286 0.0429 179.9426 1.8663 177.9128 -88.5447 152.6212 34.6731 89.6761 -29.1579 -147.106 176.8063 -1.908 -1.2841 -179.9985 95.4744 -88.2936 -86.2345 89.9976 177.5106 -2.5934 -62.495 117.4011 53.0252 -127.0788 -13.0112 -132.101 107.2113 165.8014 46.7115 -73.9761 -146.0831 29.9961 35.0591 -148.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4158 LenP2D= 14526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.35D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00078 0.00200 0.00596 0.01003 0.01567 0.01756 0.02215 0.02267 0.02322 0.03552 0.04165 0.04913 0.05879 0.06246 0.06774 0.06881 0.07374 0.09909 0.14838 0.15575 0.15862 0.15992 0.16123 0.16291 0.16597 0.20602 0.23324 0.24124 0.24439 0.24990 0.25541 0.26057 0.28882 0.29974 0.31258 0.32245 0.33347 0.33703 0.34053 0.34126 0.34331 0.37145 0.39265 0.43227 0.43893 0.47462 0.50293 0.51265 0.51414 0.53590 0.56663 0.66250 0.86189 0.91800 0.94471 1.01125 RFO step: Lambda=-1.43068540D-08. 1 2 3 0.00165182 0.00000238 0.00000000 0.00000220 0.00000031 0.00000031 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 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 2.65721 1.87951 2.64565 1.88137 2.64774 1.88177 2.36913 2.36188 2.37774 2.87134 2.61321 2.83776 2.86961 2.08747 2.08303 2.86669 2.84751 2.07584 2.09094 2.07914 1.89655 1.90347 1.89356 2.19108 2.00252 2.08950 1.95640 1.92393 1.94125 1.87671 1.89658 1.86555 2.17695 2.09436 2.01176 1.95301 1.92166 1.92929 1.85871 1.92906 1.86900 2.10864 1.93233 2.24222 2.13386 1.92507 2.22396 2.09408 1.94019 2.24891 0.05363 -3.08820 0.00584 -3.11133 0.01653 -3.12611 -2.05993 2.13345 0.06735 1.06797 -1.02183 -3.08793 -3.12056 0.03755 0.03535 -3.08973 0.32119 -2.82066 -2.83323 0.30810 -2.97847 0.18912 -0.86127 2.30632 1.15209 -1.96351 0.47280 -1.59071 2.63098 -2.68462 1.53506 -0.52643 2.85683 -0.28593 -0.26975 2.87067 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00006 0.00001 -0.00002 -0.00001 -0.00005 0.00003 -0.00006 0.00000 0.00006 0.00001 -0.00006 -0.00002 -0.00004 -0.00007 0.00010 0.00002 0.00006 -0.00006 0.00003 -0.00019 0.00015 0.00014 0.00007 -0.00020 0.00008 -0.00009 -0.00008 0.00024 0.00006 -0.00020 -0.00009 -0.00002 0.00011 0.00004 -0.00007 0.00004 -0.00003 -0.00005 0.00008 -0.00014 -0.00011 0.00012 0.00013 -0.00011 -0.00005 0.00037 0.00028 0.00010 0.00052 0.00044 0.00025 0.00033 0.00010 0.00017 -0.00006 -0.00083 -0.00078 -0.00068 -0.00064 0.00074 0.00075 0.00085 0.00085 0.00093 0.00094 -0.00321 -0.00349 -0.00314 -0.00298 -0.00327 -0.00292 0.00200 0.00207 0.00179 0.00186 0.00013 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00006 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00002 -0.00009 -0.00001 -0.00004 0.00005 -0.00005 0.00000 -0.00003 0.00003 0.00001 0.00007 0.00000 -0.00007 -0.00007 0.00006 0.00002 0.00001 -0.00001 -0.00005 0.00006 -0.00009 0.00008 -0.00003 -0.00007 0.00010 -0.00003 0.00006 -0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00009 0.00000 -0.00006 0.00001 -0.00005 -0.00022 -0.00030 -0.00024 -0.00005 -0.00013 -0.00006 0.00012 -0.00006 -0.00006 -0.00024 0.00045 0.00040 0.00062 0.00057 -0.00009 -0.00016 -0.00004 -0.00010 -0.00009 -0.00015 -0.00045 -0.00052 -0.00059 -0.00027 -0.00035 -0.00041 0.00064 0.00057 0.00047 0.00041 0.00009 0.00000 0.00006 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00004 0.00005 -0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00006 -0.00005 0.00007 -0.00009 -0.00007 -0.00006 0.00002 -0.00012 0.00011 -0.00001 0.00009 -0.00004 0.00009 -0.00019 0.00007 0.00007 0.00012 -0.00019 0.00009 -0.00010 -0.00013 0.00030 -0.00003 -0.00012 -0.00012 -0.00009 0.00021 0.00001 -0.00002 0.00001 -0.00007 -0.00006 0.00013 -0.00019 -0.00020 0.00012 0.00007 -0.00010 -0.00010 0.00015 -0.00002 -0.00014 0.00048 0.00031 0.00019 0.00046 0.00004 0.00011 -0.00030 -0.00037 -0.00038 -0.00007 -0.00008 0.00065 0.00059 0.00081 0.00075 0.00085 0.00079 -0.00365 -0.00401 -0.00373 -0.00326 -0.00362 -0.00333 0.00264 0.00264 0.00226 0.00227 2.65730 1.87951 2.64571 1.88136 2.64776 1.88176 2.36911 2.36185 2.37774 2.87135 2.61325 2.83782 2.86956 2.08745 2.08304 2.86666 2.84752 2.07578 2.09089 2.07922 1.89646 1.90340 1.89350 2.19110 2.00240 2.08961 1.95639 1.92402 1.94120 1.87680 1.89639 1.86562 2.17702 2.09449 2.01157 1.95310 1.92155 1.92916 1.85901 1.92903 1.86888 2.10852 1.93224 2.24242 2.13387 1.92505 2.22397 2.09401 1.94013 2.24904 0.05344 -3.08840 0.00597 -3.11126 0.01643 -3.12621 -2.05978 2.13343 0.06722 1.06845 -1.02152 -3.08773 -3.12010 0.03760 0.03546 -3.09002 0.32081 -2.82105 -2.83330 0.30803 -2.97783 0.18971 -0.86046 2.30707 1.15293 -1.96272 0.46914 -1.59472 2.62726 -2.68787 1.53144 -0.52976 2.85947 -0.28329 -0.26749 2.87294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.005636 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.522511e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 19 12 20 13 21 11 12 13 8 9 11 12 14 15 10 13 16 17 18 1.4061 0.9946 1.4 0.9956 1.4011 0.9958 1.2537 1.2499 1.2582 1.5194 1.3829 1.5017 1.5185 1.1046 1.1023 1.517 1.5068 1.0985 1.1065 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 8 8 9 7 7 7 12 12 14 7 7 10 9 9 9 16 16 17 1 1 4 2 2 5 3 3 6 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 19 20 21 9 11 11 12 14 15 14 15 15 10 13 13 16 17 18 17 18 18 4 7 7 5 8 8 6 9 9 108.6641 109.0607 108.4928 125.5397 114.7362 119.7195 112.0933 110.2331 111.2254 107.5273 108.6663 106.8882 124.7302 119.9982 115.2654 111.8994 110.1028 110.54 106.4962 110.527 107.0858 120.8163 110.7142 128.4695 122.2611 110.2984 127.4235 119.9821 111.1648 128.853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 20 20 21 21 9 9 9 11 11 11 8 8 11 11 8 8 9 9 7 7 14 14 15 15 7 7 7 13 13 13 7 7 10 1 1 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 12 12 13 13 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 4 7 5 8 6 9 12 14 15 12 14 15 10 13 10 13 1 4 1 4 2 5 2 5 2 5 16 17 18 16 17 18 3 6 3 3.0726 -176.9408 0.3348 -178.2662 0.9473 -179.113 -118.0255 122.2376 3.8591 61.1904 -58.5465 -176.9251 -178.7949 2.1516 2.0252 -177.0283 18.4026 -161.6122 -162.3321 17.6531 -170.654 10.8356 -49.3473 132.1423 66.0097 -112.5007 27.0892 -91.141 150.7443 -153.8172 87.9525 -30.1622 163.6843 -16.3828 -15.4555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 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0.44448 0.10627 -0.10503 0.11527 0.19913 0.14690 0.18146 -0.03511 -0.06228 0.08663 0.04993 -0.10303 -0.00476 -0.08429 -0.07201 0.10077 -0.33721 0.20185 0.18676 -0.12462 0.49987 -0.38706 0.29926 0.02158 -0.31855 1.82672 0.45213 0.98971 0.17547 0.23732 0.19594 0.20219 0.12985 -0.18473 -0.25772 0.03776 0.03076 -0.01457 0.07944 0.01783 -0.08751 -0.47248 -0.02497 0.27850 -0.03349 -0.00502 -0.31128 -0.04881 -0.03720 0.03519 -0.00169 0.01458 0.01752 -0.05881 0.00408 -0.00616 -0.00391 -0.00447 -0.00339 -0.00122 0.00380 -0.00001 0.00035 -0.00003 -0.00001 -0.00004 0.00001 0.00006 0.00026 0.00006 0.00010 -0.00007 0.00004 0.00010 0.00729 0.09263 -0.00327 -0.00388 -0.08713 0.00156 -0.02867 0.05737 -0.06102 0.10827 0.13303 0.05982 0.10171 -0.07504 -0.00329 0.02040 -0.05894 -0.01988 -0.00522 0.03435 0.01075 -0.05364 0.00255 -0.06473 -0.07042 0.05845 -0.00319 0.04390 -0.07312 -0.00356 -0.00110 -0.00023 0.01884 0.00545 -0.00209 0.00170 0.01981 0.02190 -0.00249 -0.06146 0.07049 0.16515 -0.02325 -0.04669 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0.01616 -0.02416 -0.00580 0.00143 0.02951 0.00685 -0.02839 0.01145 -0.04669 -0.04424 0.03784 -0.00038 0.03388 -0.05414 -0.00567 0.00061 0.00045 0.02320 0.02482 -0.01159 0.01216 0.06754 0.07641 -0.01740 -0.31652 0.51476 1.22413 -0.17928 -0.37701 0.01200 0.35915 -0.26202 -0.28384 -0.25502 0.25573 -0.15968 0.58438 0.46145 0.26836 -0.07982 0.22920 -0.20087 -0.03937 -0.27434 -0.22368 -0.33261 -0.20430 -0.46282 -0.33647 0.04174 0.17191 0.10357 -0.12885 -0.23515 -0.56017 -0.11912 -0.39159 -0.17616 0.01488 0.05200 -0.12575 0.00371 -0.18932 0.12119 0.04526 -0.01823 -0.08592 -0.03098 -0.05899 -0.01178 0.17071 -0.04402 0.15625 0.23968 0.31414 -0.32122 0.10659 0.82150 0.90395 -0.94474 0.44400 -0.15599 -0.28828 -0.09549 0.75061 -0.36782 -0.74181 -0.24727 0.95092 -0.20123 -0.40576 -0.27889 -0.34528 0.18722 -0.09307 -0.52850 0.14464 -0.44122 -0.04032 -0.21355 -0.04147 -0.10224 0.18285 0.01815 -0.25576 -0.02378 -0.00993 -0.05815 0.07363 -0.03730 -0.00775 0.03294 -0.01065 0.00630 0.00003 0.00134 -0.00548 0.00409 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.13232 0.85939 0.95524 0.86586 1.24275 1.03684 1.19350 0.47916 0.22279 0.39297 1.13228 0.85945 0.95086 0.86863 1.12813 1.14261 1.20832 0.34206 0.35725 0.40986 1.13228 0.85944 0.95140 0.87146 1.07018 1.15477 1.25495 0.25904 0.34858 0.49564 1.13252 0.85914 0.97999 0.84237 1.03090 1.26922 1.08722 0.30641 0.39812 0.26847 1.13250 0.85917 0.97742 0.83911 1.17110 1.15125 1.07118 0.40365 0.39659 0.19706 1.13247 0.85920 0.97269 0.84900 1.22246 1.15279 1.02739 0.37528 0.26038 0.36750 1.17433 0.81390 0.75555 0.39952 0.90031 0.88428 0.81394 -0.05370 -0.05977 0.10091 1.17416 0.81409 0.72522 0.72067 0.90023 0.91925 0.90763 0.17489 0.14200 0.16733 1.17436 0.81395 0.75841 0.39467 0.91053 0.87233 0.81347 -0.03359 -0.01358 0.15304 1.17414 0.81427 0.72438 0.72243 0.91988 0.91387 0.92083 0.18707 0.19196 0.19546 1.17453 0.81378 0.80793 0.26024 0.78038 0.90102 0.80684 0.19042 0.14849 0.10496 1.17460 0.81403 0.81077 0.18639 0.79244 0.77503 0.88938 0.12917 0.12929 0.09505 1.17452 0.81382 0.80708 0.20889 0.81027 0.93603 0.74551 0.08852 0.14529 0.17741 0.51057 0.22738 0.50524 0.20164 0.51486 0.24546 0.51071 0.24628 0.50859 0.23607 0.47762 0.13905 0.47694 0.14091 0.47709 0.13634 1.8057 0.6749 2.5582 3.2032 -62.9570 -64.4579 -79.7448 -0.6414 -4.4917 3.9237 6.0962 4.5953 -10.6915 -0.6414 -4.4917 3.9237 -5.8098 34.7086 2.8124 -2.5340 -48.0388 -0.8908 9.8121 -3.6719 12.4431 -20.3870 -1215.3155 -969.5069 -306.4729 -29.5283 50.9401 -15.5134 86.4656 -1.8288 -2.8436 -302.9702 -298.7801 -257.4952 21.3251 9.5851 -19.5733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:10,8,9,7,12,13,11,2,5,3,6,1,4/CRV:3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:21OOOO1O1O1C3CC3CC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s9;s1s4s7;s2s5s8;s3s6s9;s8;s8;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821366 0.000000 6.034678 6.333698 0.000000 2.314112 5.398037 5.191090 0.000000 3.202031 2.321681 5.493819 3.866377 0.000000 5.226988 4.599925 2.303981 5.338322 4.575015 0.000000 2.392907 3.740151 3.668414 2.483777 2.888299 3.011345 0.000000 2.670620 2.396044 4.379566 3.734967 2.484920 2.882430 1.519446 0.000000 3.659133 4.832958 2.399639 2.993851 3.856362 2.496503 1.382851 2.581409 0.000000 4.343017 6.213571 2.685236 2.852856 4.909950 3.754679 2.569781 3.995496 1.516987 0.000000 1.406134 4.277750 4.872807 1.253687 3.104471 4.507863 1.501680 2.544267 2.495254 2.992453 0.000000 2.947548 1.400018 5.298682 4.123516 1.249851 3.923849 2.519981 1.518532 3.620948 4.917418 3.063182 0.000000 4.882245 5.055106 1.401123 4.486723 4.461748 1.258245 2.503292 3.020591 1.506840 2.554032 3.886056 4.068265 0.000000 2.454274 2.548059 5.193446 4.053964 3.211517 3.567377 2.165617 1.104641 3.302012 4.614421 2.803442 2.129911 3.806491 0.000000 3.751611 2.693543 3.930757 4.615378 3.129001 2.024878 2.176352 1.102294 2.725040 4.239884 3.493054 2.143001 2.565995 1.772779 0.000000 3.937495 6.473145 3.749263 2.246550 5.163796 4.568979 2.763429 4.263583 2.179673 1.098487 2.653719 5.180425 3.463027 4.685686 4.721731 0.000000 4.788142 6.489596 2.911628 3.008482 4.859460 4.276789 3.102928 4.494298 2.163187 1.106479 3.383391 5.129312 3.047819 5.257841 4.760941 1.766700 0.000000 5.287659 6.996828 2.352917 3.888171 5.861667 3.826498 3.411284 4.709838 2.164017 1.100235 3.996192 5.768431 2.640752 5.284758 4.753238 1.806869 1.774868 0.000000 0.994593 4.562965 6.815641 2.371098 3.778923 6.175987 3.254500 3.648070 4.424075 4.868542 1.965081 3.741532 5.744553 3.415517 4.736735 4.296127 5.223199 5.843111 0.000000 4.373768 0.995578 7.006154 5.875443 2.395100 5.391338 4.472455 3.265619 5.555841 6.872669 4.860028 1.965093 5.801220 3.486063 3.583886 7.132257 7.021825 7.708958 4.980898 0.000000 6.815616 6.669303 0.995787 6.137412 6.048599 2.350324 4.426082 4.891739 3.260729 3.675033 5.732518 5.778319 1.959548 5.693045 4.245740 4.727068 3.880776 3.260299 7.645737 7.334045 0.000000 0.9777433 0.6211543 0.4289012 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4134 LenP2D= 14412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.35D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -721.651163938751 -721.468073948275 0.183089990476 -721.864720125499 -0.396646177224 -721.904090921152 -0.039370795653 -722.027581547644 -0.123490626492 -722.034523154995 -0.006941607351 -722.036080505983 -0.001557350988 -722.036207408908 -0.000126902925 -722.036224478524 -0.000017069617 -722.036226894722 -0.000002416198 -722.036239348774 -0.000012454051 -722.036239177460 0.000000171313 -722.036239509391 -0.000000331931 -722.036239568099 -0.000000058708 -722.036239575861 -0.000000007762 -722.036239576469 -0.000000000608 -722.036239576512 -0.000000000043 -722.036239576535 -0.000000000024 -722.036239576532 0.000000000004 -722.036239577 19 7.198132623570e+02 -3.344813012537e+03 1.078467684631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10410376e-01 2.65524956e-01 1.00647362e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010015493 0.010379576 0.028752442 -0.011789028 -0.012709824 0.025808860 0.031808777 0.005480648 0.001428492 -0.027420492 0.019356139 -0.031179571 0.000020317 0.005294033 -0.037124316 -0.022340244 -0.051057758 0.001180782 -0.005505480 -0.010944726 0.008283980 -0.000486286 0.004063138 0.004615280 0.013971550 0.004746137 -0.011079851 -0.002634141 0.011904791 -0.000381825 0.022947275 -0.024836741 -0.003329886 0.013313086 0.004451809 0.013504901 -0.017443964 0.039370716 0.004565357 -0.004683258 0.001758578 0.004835735 0.000943389 -0.005959418 0.000952317 -0.004551946 0.005025643 -0.000848259 0.003795360 -0.003131597 -0.002370209 0.006673117 -0.000574511 0.001813127 -0.005233382 0.012842119 -0.001471999 -0.005070202 -0.004259787 -0.008982628 0.003670059 -0.011198966 0.001027270 0.051057758 0.015161641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.059519535704 -722.059579206447 -0.000059670743 -722.059578899992 0.000000306454 -722.059563028312 0.000015871681 -722.059561675741 0.000001352571 -722.059563313005 -0.000001637263 -722.059563316435 -0.000000003431 -722.059563318150 -0.000000001715 -722.059563319001 -0.000000000851 -722.059563319058 -0.000000000057 -722.059563319061 -0.000000000003 -722.059563319 11 7.189428784525e+02 -3.314553145207e+03 1.063827975254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.828786 -18.821269 -18.814857 -18.787205 -18.779030 -18.771718 -10.060464 -10.052440 -10.045495 -9.967002 -9.964433 -9.925917 -9.899250 -1.037398 -1.028781 -1.021558 -0.954001 -0.947296 -0.941847 -0.785912 -0.719081 -0.656783 -0.623945 -0.594987 -0.560900 -0.520204 -0.457878 -0.448883 -0.443097 -0.436523 -0.430720 -0.423114 -0.412873 -0.410287 -0.395226 -0.378813 -0.367423 -0.357953 -0.353916 -0.344409 -0.341221 -0.336032 -0.295190 -0.288324 -0.279286 -0.263548 -0.251713 -0.240965 -0.236306 -0.131794 -0.053452 -0.044989 0.011252 0.024834 0.033280 0.036876 0.095152 0.110715 0.114373 0.129092 0.147295 0.152665 0.161017 0.165674 0.173523 0.181788 0.188005 0.200454 0.225784 0.234833 0.244676 0.250685 0.258858 0.275003 0.287516 0.314820 0.320508 0.326594 0.342039 0.361698 0.376246 0.387811 0.395768 0.401562 0.412796 0.436321 0.442285 0.454786 0.480832 0.492815 0.509657 0.524419 0.555156 0.576202 0.591933 0.601821 0.611166 0.623760 0.642441 0.651927 0.708457 0.728080 0.736190 0.766483 0.771552 0.778827 0.789711 0.792856 0.829364 0.852137 0.874771 0.890749 0.906293 0.908202 0.938337 0.950596 0.979527 1.015207 1.025873 1.064722 1.091032 1.108364 1.141374 1.189793 1.253418 1.330378 1.430121 1.539401 1.572192 1.596803 1.682520 1.696800 1.727857 22.276781 22.409595 22.474624 22.524003 22.623070 22.643744 22.720705 41.432660 41.445356 41.456760 41.519112 41.528863 41.534854 29.115970 29.115930 29.116139 29.116896 29.116806 29.117023 15.956930 15.956711 15.958190 15.955724 15.955371 15.953517 15.955109 2.501355 2.495798 2.518893 2.852091 2.850209 2.855434 1.596036 1.547369 1.717690 1.585160 1.859285 1.876428 1.843537 1.571593 1.785224 1.764131 1.684152 2.356792 1.692482 1.804748 2.016000 1.774488 1.749147 1.186779 2.028422 1.865036 1.748892 2.038577 1.877845 2.356603 2.356434 2.432040 1.879639 2.139262 2.433267 2.440289 1.971623 2.297586 2.363593 2.014660 1.674906 1.554513 1.569394 1.693480 1.756551 2.069689 1.523510 1.930000 2.202147 1.934961 1.892761 1.589471 1.435857 1.446167 1.402295 1.461170 1.485309 1.506697 1.696655 2.344166 1.391920 1.733181 1.502095 1.619082 2.152606 2.039970 2.146745 2.380015 1.752330 1.739075 1.683302 1.974877 2.129176 1.895750 2.901732 2.573392 2.715965 2.060667 2.425784 3.149161 2.353873 2.601430 2.604804 2.599552 2.458113 2.593704 2.648908 2.604670 2.517346 2.514917 2.821196 2.664677 2.558194 3.071405 2.943023 2.755089 2.742929 2.910529 2.925939 2.987135 2.875050 2.791603 2.890219 2.855093 2.702715 2.934527 2.788014 2.669865 2.740905 2.719844 3.007679 2.981791 2.728480 2.937995 4.805394 4.880152 4.888354 5.212662 5.164406 5.244477 57.412604 57.401158 57.397844 57.387583 57.394828 57.397004 57.397701 105.854758 105.855023 105.852586 105.842133 105.842322 105.841075 7.189428784525D+02 PT3124.800S 2017-04-15T01:23:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C H H H H H H H H -0.380815 -0.399462 -0.397733 -0.174362 -0.199035 -0.219155 0.270744 -0.645476 0.156413 -0.764284 0.011413 0.203849 0.092673 0.262056 0.293121 0.239671 0.243012 0.255338 0.383327 0.382142 0.386565 0.00000 -18.77172 -10.06046 -10.05244 -10.04549 -9.96700 -9.96443 -9.92592 -9.89925 -1.03740 -1.02878 -1.02156 -0.95400 -0.94730 -0.94185 -0.78591 -0.71908 -0.65678 -0.62395 -0.59499 -0.56090 -0.52020 -0.45788 -0.44888 -0.44310 -0.43652 -0.43072 -0.42311 -0.41287 -0.41029 -0.39523 -0.37881 -0.36742 -0.35795 -0.35392 -0.34441 -0.34122 -0.33603 -0.29519 -0.28832 -0.27929 -0.26355 -0.25171 -0.24097 -0.23631 -0.13179 -0.05345 -0.04499 0.01125 0.02483 0.03328 0.03688 0.09515 0.11072 0.11437 0.12909 0.14730 0.15267 0.16102 0.16567 0.17352 0.18179 0.18801 0.20045 0.22578 0.23483 0.24468 0.25068 0.25886 0.27500 0.28752 0.31482 0.32051 0.32659 0.34204 0.36170 0.37625 0.38781 0.39577 0.40156 0.41280 0.43632 0.44228 0.45479 0.48083 0.49281 0.50966 0.52442 0.55516 0.57620 0.59193 0.60182 0.61117 0.62376 0.64244 0.65193 0.70846 0.72808 0.73619 0.76648 0.77155 0.77883 0.78971 0.79286 0.82936 0.85214 0.87477 0.89075 0.90629 0.90820 0.93834 0.95060 0.97953 1.01521 1.02587 1.06472 1.09103 1.10836 1.14137 1.18979 1.25342 1.33038 1.43012 1.53940 1.57219 1.59680 1.68252 1.69680 1.72786 22.27678 22.40960 22.47462 22.52400 22.62307 22.64374 22.72071 41.43266 41.44536 41.45676 41.51911 41.52886 41.53485 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 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 -18.82879 -18.82127 -18.81486 -18.78720 -18.77903 -18.77172 -10.06046 -10.05244 -10.04549 -9.96700 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.13236 0.85937 0.95209 0.89710 1.09466 1.13316 1.21781 0.32837 0.35666 0.46152 1.13237 0.85937 0.95510 0.89077 1.04555 1.20593 1.19212 0.26407 0.44718 0.41739 1.13237 0.85936 0.95528 0.89170 1.09713 1.12189 1.22361 0.33148 0.33891 0.46112 1.13255 0.85913 0.97718 0.86326 1.19452 1.13609 1.04094 0.40481 0.31453 0.30886 1.13254 0.85915 0.97745 0.85325 1.24773 1.07837 1.04898 0.43439 0.38430 0.21695 1.13254 0.85915 0.97575 0.86256 1.19757 1.13130 1.04539 0.41180 0.30864 0.32671 1.17442 0.81392 0.75522 0.44161 0.91346 0.85574 0.79239 -0.08187 -0.02095 0.09798 1.17414 0.81410 0.71946 0.73545 0.87453 0.94357 0.90939 0.11057 0.18471 0.15931 1.17447 0.81386 0.75849 0.48069 0.91694 0.85655 0.77474 -0.04152 -0.02159 0.16365 1.17416 0.81429 0.72399 0.73055 0.90804 0.91775 0.91680 0.17298 0.17020 0.20881 1.17464 0.81382 0.80489 0.26892 0.77726 0.88463 0.77349 0.13307 0.14721 0.11761 1.17471 0.81399 0.81211 0.22610 0.83019 0.72863 0.85287 0.11068 0.15028 0.08916 1.17466 0.81383 0.80598 0.27312 0.77445 0.89393 0.76265 0.12112 0.14096 0.12747 0.49903 0.21923 0.49489 0.17091 0.50533 0.23809 0.50156 0.24076 0.50777 0.25317 0.47117 0.14099 0.47279 0.14737 0.47107 0.14019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C H H H H H H H H -0.433089 -0.409872 -0.412852 -0.231881 -0.233109 -0.251412 0.258064 -0.625229 0.123714 -0.737568 0.104447 0.211280 0.111828 0.281732 0.334205 0.256588 0.257682 0.239066 0.387836 0.379838 0.388731 0.00000 2.02684803e-01 -1.11433487e-01 4.57780431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5152 -0.2832 1.1636 1.3036 -59.3658 -71.3072 -82.4561 -5.3075 -1.7484 6.9046 11.6772 -0.2641 -11.4131 -5.3075 -1.7484 6.9046 -31.1152 -12.4324 -8.1837 -16.7429 -29.5004 -4.8673 3.7316 -0.7425 -3.4462 0.3544 -1430.7305 -998.4910 -299.1497 9.7052 91.2637 -53.7553 159.0523 57.6624 92.0748 -295.6609 -384.8031 -256.0144 43.9433 12.5253 15.2470 0 -722.0595633 9.382E-9 1.442E-5 8.6817263,-0.1963788,-8.4853475,-3.9460299,-1.2999143,5.1333894 C01 [X(C7H8O6)] 0.2026848 -0.1114335 0.4577804 @ -0.000036255 0.000002041 0.000023171 -0.000014322 -0.000007921 0.000013120 0.000005359 0.000008034 0.000005467 -0.000011204 -0.000008914 0.000019167 0.000003295 -0.000003751 0.000007200 0.000007930 0.000009729 -0.000004011 -0.000006198 0.000002991 -0.000006841 -0.000028116 0.000015717 0.000000274 0.000006696 -0.000027640 -0.000010311 -0.000003447 -0.000001162 -0.000021627 0.000051089 0.000003774 -0.000049680 0.000024192 0.000006720 -0.000024559 -0.000007881 -0.000001093 0.000009010 -0.000000760 -0.000008086 0.000002633 -0.000003336 0.000002084 0.000004516 0.000003997 0.000001001 0.000006174 -0.000004494 -0.000005130 0.000015565 0.000004834 0.000005244 0.000013550 0.000003073 -0.000000427 -0.000005039 0.000006455 0.000002560 -0.000004755 -0.000000906 0.000004229 0.000006975 180.07129999999995 AuxInfo=1/0/N:10,8,9,7,12,13,11,2,5,3,6,1,4/CRV:3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:21OOOO1O1O1C3CC3CC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s9;s1s4s7;s2s5s8;s3s6s9;s8;s8;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000000345 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:10,8,9,7,12,13,11,2,5,3,6,1,4/CRV:3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:21OOOO1O1O1C3CC3CC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s9;s1s4s7;s2s5s8;s3s6s9;s8;s8;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19107.inp" -scrdir="/scratch/" chk=000000345-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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| 0.000088 0.000029 0.040414 0.013945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.747614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.7226677647 146 344 146 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:10,8,9,7,12,13,11,2,5,3,6,1,4/CRV:3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:21OOOO1O1O1C3CC3CC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s9;s1s4s7;s2s5s8;s3s6s9;s8;s8;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821366 0.000000 6.034678 6.333699 0.000000 2.314113 5.398037 5.191091 0.000000 3.202030 2.321681 5.493820 3.866377 0.000000 5.226988 4.599925 2.303982 5.338322 4.575015 0.000000 2.392907 3.740151 3.668415 2.483777 2.888299 3.011345 0.000000 2.670620 2.396044 4.379566 3.734968 2.484920 2.882430 1.519446 0.000000 3.659134 4.832959 2.399639 2.993852 3.856363 2.496503 1.382852 2.581409 0.000000 4.343017 6.213572 2.685236 2.852856 4.909950 3.754679 2.569782 3.995496 1.516987 0.000000 1.406133 4.277751 4.872808 1.253688 3.104471 4.507864 1.501681 2.544268 2.495255 2.992454 0.000000 2.947549 1.400018 5.298682 4.123516 1.249851 3.923850 2.519981 1.518532 3.620948 4.917418 3.063182 0.000000 4.882245 5.055107 1.401123 4.486724 4.461749 1.258245 2.503292 3.020591 1.506840 2.554032 3.886057 4.068265 0.000000 2.454275 2.548059 5.193447 4.053964 3.211516 3.567377 2.165617 1.104641 3.302012 4.614422 2.803443 2.129911 3.806492 0.000000 3.751611 2.693543 3.930757 4.615379 3.129001 2.024878 2.176352 1.102294 2.725039 4.239884 3.493054 2.143001 2.565995 1.772779 0.000000 3.937495 6.473146 3.749263 2.246551 5.163796 4.568979 2.763430 4.263583 2.179673 1.098487 2.653720 5.180425 3.463027 4.685687 4.721731 0.000000 4.788143 6.489596 2.911628 3.008483 4.859461 4.276789 3.102928 4.494298 2.163187 1.106480 3.383392 5.129313 3.047819 5.257842 4.760941 1.766700 0.000000 5.287659 6.996828 2.352917 3.888170 5.861667 3.826498 3.411285 4.709838 2.164016 1.100234 3.996192 5.768430 2.640751 5.284758 4.753238 1.806868 1.774868 0.000000 0.994593 4.562965 6.815641 2.371099 3.778923 6.175988 3.254501 3.648071 4.424076 4.868543 1.965080 3.741532 5.744554 3.415518 4.736736 4.296127 5.223200 5.843111 0.000000 4.373767 0.995577 7.006153 5.875443 2.395099 5.391338 4.472454 3.265618 5.555841 6.872668 4.860027 1.965093 5.801220 3.486063 3.583886 7.132256 7.021825 7.708957 4.980898 0.000000 6.815615 6.669303 0.995787 6.137412 6.048600 2.350323 4.426082 4.891738 3.260728 3.675033 5.732518 5.778318 1.959547 5.693045 4.245740 4.727068 3.880776 3.260299 7.645737 7.334044 0.000000 C7H8O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:10,8,9,7,12,13,11,2,5,3,6,1,4/CRV:3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:21OOOO1O1O1C3CC3CC3C3C3HHHHHHHH/rB:;;;;;;s7;s7;s9;s1s4s7;s2s5s8;s3s6s9;s8;s8;s10;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9777431 0.6211542 0.4289011 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= 4465 NPrTT= 23302 LenC2= 4134 LenP2D= 14412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.35D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -721.679827820712 -721.473280874589 0.206546946123 -721.879039975966 -0.405759101377 -721.896671126221 -0.017631150255 -722.048941469158 -0.152270342937 -722.057983445265 -0.009041976107 -722.059387861216 -0.001404415950 -722.059586449990 -0.000198588775 -722.059600049250 -0.000013599260 -722.059603889339 -0.000003840089 -722.059571481268 0.000032408071 -722.059570948903 0.000000532365 -722.059571692728 -0.000000743825 -722.059571696628 -0.000000003900 -722.059571726408 -0.000000029780 -722.059571728025 -0.000000001618 -722.059571728144 -0.000000000119 -722.059571728150 -0.000000000006 -722.059571728156 -0.000000000006 -722.059571728 19 7.189428381780e+02 -3.314552887210e+03 1.063827809539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 4160749568 MDV= 4103082199 LenX= 4103082199 LenY= 4103060442 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749208 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.20D-15 1.52D-09 XBig12= 2.67D+02 8.53D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.20D-15 1.52D-09 XBig12= 1.21D+02 2.28D+00. 63 vectors produced by pass 2 Test12= 7.20D-15 1.52D-09 XBig12= 4.97D-01 6.57D-02. 63 vectors produced by pass 3 Test12= 7.20D-15 1.52D-09 XBig12= 3.65D-04 1.67D-03. 51 vectors produced by pass 4 Test12= 7.20D-15 1.52D-09 XBig12= 4.62D-08 1.77D-05. 9 vectors produced by pass 5 Test12= 7.20D-15 1.52D-09 XBig12= 4.50D-12 3.62D-07. 3 vectors produced by pass 6 Test12= 7.20D-15 1.52D-09 XBig12= 1.72D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 315 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.600 3.647 99.894 -9.881 9.457 65.926 234.520 4.845 188.870 -35.663 44.605 132.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544.800S 2017-04-15T01:24:59.000+02:00 -18.82879 -18.82127 -18.81486 -18.78721 -18.77904 -18.77172 -10.06046 -10.05244 -10.04549 -9.96701 -9.96443 -9.92591 -9.89925 -1.03740 -1.02878 -1.02156 -0.95400 -0.94730 -0.94185 -0.78591 -0.71908 -0.65678 -0.62394 -0.59499 -0.56090 -0.52020 -0.45788 -0.44888 -0.44310 -0.43652 -0.43072 -0.42312 -0.41287 -0.41029 -0.39523 -0.37881 -0.36742 -0.35795 -0.35392 -0.34441 -0.34122 -0.33603 -0.29519 -0.28833 -0.27929 -0.26355 -0.25172 -0.24097 -0.23631 -0.13179 -0.05345 -0.04499 0.01126 0.02483 0.03328 0.03688 0.09515 0.11071 0.11438 0.12910 0.14730 0.15268 0.16102 0.16568 0.17352 0.18179 0.18802 0.20045 0.22576 0.23485 0.24469 0.25067 0.25885 0.27499 0.28750 0.31482 0.32052 0.32660 0.34204 0.36169 0.37623 0.38780 0.39577 0.40153 0.41279 0.43630 0.44227 0.45478 0.48083 0.49282 0.50968 0.52444 0.55516 0.57623 0.59193 0.60182 0.61117 0.62377 0.64245 0.65193 0.70846 0.72807 0.73618 0.76650 0.77154 0.77881 0.78971 0.79286 0.82938 0.85212 0.87477 0.89075 0.90630 0.90823 0.93836 0.95063 0.97953 1.01521 1.02588 1.06473 1.09105 1.10838 1.14138 1.18979 1.25342 1.33040 1.43008 1.53941 1.57218 1.59682 1.68251 1.69678 1.72783 22.27678 22.40960 22.47462 22.52400 22.62307 22.64375 22.72070 41.43266 41.44536 41.45676 41.51911 41.52886 41.53485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C H H H H H H H H -0.433121 -0.409864 -0.412847 -0.231924 -0.233098 -0.251423 0.257984 -0.625195 0.123840 -0.737579 0.104523 0.211201 0.111866 0.281715 0.334196 0.256586 0.257672 0.239048 0.387835 0.379849 0.388737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.045286 -0.030015 -0.024110 -0.231924 -0.233098 -0.251423 0.257984 -0.009284 0.123840 0.015726 0.104523 0.211201 0.111866 0.00000 -1.83105340e-01 -1.87774465e-01 -4.40791070e-01 1.29599557e+02 3.64720862e+00 9.98939846e+01 -9.88085839e+00 9.45706274e+00 6.59258013e+01 -51.7042 -5.6687 -0.0006 -0.0004 0.0006 4.0480 9.5272 28.0655 41.1474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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