Gaussian 09 GINC-KIMIK2076 CBGUSER 000078215 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:8,11,10,9,6,7,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s5;s3;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32003.inp" -scrdir="/scratch/" chk=000078215.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 4 10 5 11 4 6 8 5 7 9 12 9 13 14 15 16 17 18 19 20 21 22 23 1.3638 1.4256 1.3624 1.4262 1.3948 1.3949 1.4932 1.3948 1.3949 1.3948 1.0868 1.3949 1.0845 1.0951 1.0951 1.0953 1.0863 1.0936 1.0956 1.0941 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 5 4 4 6 1 1 3 2 2 4 3 3 9 5 5 9 3 3 3 14 14 15 6 6 7 1 1 1 18 18 19 2 2 2 21 21 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 6 8 8 3 5 5 4 7 7 9 12 12 9 13 13 14 15 16 15 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 116.9727 117.0287 120.0002 120.789 119.2108 120.2007 119.7983 120.001 120.6162 119.3808 120.003 120.0017 120.938 119.0603 119.9983 124.0874 115.9144 110.3023 110.331 111.9558 109.154 107.5144 107.476 119.9959 119.9461 120.0581 110.0572 112.2345 107.911 110.3993 107.9775 108.117 111.6259 111.6271 107.0914 112.4036 106.8583 106.8503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 10 10 4 4 4 11 11 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 3 3 2 2 4 4 3 3 12 12 5 5 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 10 10 10 5 5 11 11 11 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 3 5 18 19 20 4 7 21 22 23 1 5 1 5 9 12 9 12 14 15 16 14 15 16 2 7 2 7 9 13 9 13 7 17 7 17 6 17 6 17 120.002 -60.0016 96.175 -27.2006 -146.2243 179.9968 -0.0039 63.3694 -63.373 -179.9973 -179.9949 0.0088 -0.0028 -179.9991 -0.0141 179.9905 179.9936 -0.0018 -60.8821 59.7927 179.4407 119.1101 -120.2151 -0.5671 0.0035 -179.9958 179.9999 0.0006 179.9961 0.0029 -0.0046 -179.9978 0.0101 -179.9957 -179.9944 -0.0002 -0.0008 -179.995 179.993 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3950 LenP2D= 13929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.05D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00541 0.00982 0.01314 0.01640 0.02066 0.02155 0.02156 0.02158 0.02159 0.02174 0.02200 0.02264 0.02397 0.07220 0.07322 0.10143 0.10170 0.10706 0.10799 0.11812 0.15503 0.15968 0.15999 0.16000 0.16000 0.16001 0.16009 0.16025 0.16074 0.16319 0.16513 0.21240 0.22083 0.23382 0.24365 0.24948 0.25055 0.26724 0.33138 0.33779 0.34130 0.34196 0.34209 0.34220 0.34230 0.34234 0.34299 0.34335 0.35181 0.35238 0.35494 0.36374 0.38517 0.42161 0.42724 0.43949 0.46547 0.46682 0.48893 0.49453 0.55031 0.59735 RFO step: Lambda=-3.84139507D-08. 1 2 3 0.00137063 0.00000207 0.00000000 0.00000195 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.66229 2.79086 2.66412 2.76669 2.68498 2.67897 2.86481 2.70000 2.67357 2.66419 2.07071 2.66926 2.06733 2.08765 2.08897 2.08534 2.06984 2.08179 2.09311 2.08091 2.09229 2.09298 2.07907 2.06416 2.04841 2.07551 2.08783 2.11980 2.02900 2.15385 2.09764 2.02991 2.15933 2.09378 2.11015 2.07683 2.09619 2.08960 2.10427 2.08922 1.94226 1.93894 1.93419 1.85332 1.89883 1.89373 2.09923 2.09748 2.08646 1.93757 1.92926 1.82876 1.91615 1.93405 1.91661 1.94100 1.94597 1.83418 1.91252 1.91460 1.91412 2.30094 -0.91963 1.17316 -0.95764 -3.02137 -3.08605 0.03614 1.03904 -1.10122 3.10949 3.08546 0.02013 -0.04579 -3.11111 0.00389 3.13818 3.13494 -0.01396 -0.92942 1.13173 -3.04479 2.22280 -1.99924 0.10742 0.02952 -3.09344 3.08916 -0.03380 -3.09834 0.02836 0.02317 -3.13332 -0.01449 3.13236 3.13449 -0.00185 0.00077 3.13714 -3.12606 0.01031 0.00000 0.00002 -0.00007 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00013 0.00003 0.00006 -0.00001 -0.00005 0.00002 0.00000 -0.00003 0.00007 -0.00005 -0.00001 -0.00004 0.00005 0.00000 0.00004 0.00008 -0.00012 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00011 -0.00004 0.00014 0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00011 -0.00003 -0.00004 -0.00079 -0.00087 -0.00263 -0.00274 -0.00263 0.00045 0.00045 -0.00031 -0.00045 -0.00038 -0.00009 -0.00001 -0.00003 0.00005 0.00004 0.00003 -0.00002 -0.00003 0.00073 0.00079 0.00070 0.00079 0.00085 0.00076 0.00009 0.00009 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00006 -0.00003 -0.00004 -0.00002 0.00005 0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00010 -0.00008 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00016 0.00007 -0.00001 -0.00003 0.00005 0.00004 -0.00008 0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00005 0.00007 -0.00015 0.00001 0.00001 0.00001 0.00004 0.00002 0.00004 -0.00008 0.00001 -0.00002 -0.00013 -0.00020 0.00014 0.00005 0.00009 0.00085 0.00095 -0.00079 -0.00073 -0.00074 -0.00013 -0.00005 -0.00008 0.00000 -0.00002 0.00002 -0.00007 -0.00003 -0.00021 -0.00022 -0.00020 -0.00016 -0.00017 -0.00015 0.00023 0.00014 0.00016 0.00007 -0.00010 -0.00010 0.00000 0.00000 0.00009 0.00006 0.00004 0.00001 -0.00007 -0.00005 -0.00008 -0.00005 0.00004 0.00012 -0.00015 -0.00009 0.00001 -0.00004 0.00004 -0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00030 0.00011 0.00005 -0.00004 -0.00001 0.00006 -0.00008 0.00001 0.00006 -0.00001 -0.00005 -0.00005 0.00005 -0.00001 0.00004 0.00004 -0.00008 0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00000 0.00001 -0.00002 0.00007 -0.00004 -0.00019 0.00016 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00006 -0.00093 -0.00108 -0.00248 -0.00270 -0.00254 0.00130 0.00140 -0.00110 -0.00118 -0.00112 -0.00022 -0.00007 -0.00011 0.00004 0.00002 0.00005 -0.00009 -0.00006 0.00052 0.00057 0.00050 0.00063 0.00068 0.00061 0.00032 0.00022 0.00017 0.00007 -0.00013 -0.00006 -0.00002 0.00005 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00010 -0.00009 2.66233 2.79098 2.66397 2.76661 2.68498 2.67894 2.86485 2.69999 2.67360 2.66423 2.07070 2.66923 2.06734 2.08764 2.08898 2.08536 2.06985 2.08177 2.09312 2.08088 2.09229 2.09298 2.07908 2.06386 2.04851 2.07556 2.08778 2.11979 2.02906 2.15377 2.09764 2.02997 2.15932 2.09373 2.11010 2.07688 2.09618 2.08964 2.10431 2.08914 1.94230 1.93893 1.93418 1.85335 1.89883 1.89368 2.09923 2.09749 2.08645 1.93763 1.92922 1.82857 1.91631 1.93407 1.91659 1.94102 1.94599 1.83417 1.91256 1.91458 1.91406 2.30002 -0.92071 1.17068 -0.96034 -3.02391 -3.08475 0.03754 1.03794 -1.10239 3.10838 3.08524 0.02007 -0.04589 -3.11107 0.00391 3.13823 3.13484 -0.01402 -0.92890 1.13230 -3.04429 2.22343 -1.99856 0.10803 0.02984 -3.09322 3.08933 -0.03373 -3.09847 0.02830 0.02315 -3.13327 -0.01446 3.13239 3.13448 -0.00185 0.00075 3.13712 -3.12615 0.01022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.007110 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.183709e-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 R21 R22 R23 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 4 10 5 11 4 6 8 5 7 9 12 9 13 14 15 16 17 18 19 20 21 22 23 1.4088 1.4769 1.4098 1.4641 1.4208 1.4177 1.516 1.4288 1.4148 1.4098 1.0958 1.4125 1.094 1.1047 1.1054 1.1035 1.0953 1.1016 1.1076 1.1012 1.1072 1.1076 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 5 4 4 6 1 1 3 2 2 4 3 3 9 5 5 9 3 3 3 14 14 15 6 6 7 1 1 1 18 18 19 2 2 2 21 21 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 6 8 8 3 5 5 4 7 7 9 12 12 9 13 13 14 15 16 15 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 118.2675 117.3651 118.918 119.6237 121.4556 116.2529 123.4066 120.1857 116.3052 123.7205 119.965 120.9027 118.9934 120.1026 119.7252 120.5658 119.7036 111.2832 111.093 110.8208 106.1876 108.795 108.5027 120.2772 120.1767 119.5455 111.0145 110.5385 104.7803 109.7875 110.8132 109.8139 111.2109 111.4957 105.0906 109.5792 109.6986 109.6711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 10 10 4 4 4 11 11 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 3 3 2 2 4 4 3 3 12 12 5 5 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 10 10 10 5 5 11 11 11 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 3 5 18 19 20 4 7 21 22 23 1 5 1 5 9 12 9 12 14 15 16 14 15 16 2 7 2 7 9 13 9 13 7 17 7 17 6 17 6 131.8344 -52.691 67.2172 -54.8688 -173.1117 -176.8175 2.0706 59.5324 -63.095 178.1608 176.7836 1.1536 -2.6234 -178.2533 0.2229 179.8046 179.6186 -0.7997 -53.2517 64.8432 -174.4538 127.3568 -114.5482 6.1547 1.6915 -177.2411 176.9958 -1.9367 -177.522 1.6247 1.3275 -179.5258 -0.8301 179.471 179.5928 -0.1061 0.0443 179.7451 -179.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 140.0951 AuxInfo=1/0/N:8,11,10,9,6,7,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s5;s3;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766405 0.000000 2.391479 3.664507 0.000000 1.363803 2.395251 1.394797 0.000000 2.386616 1.362442 2.415850 1.394773 0.000000 3.662673 4.152043 1.394890 2.415942 2.789653 0.000000 3.659487 2.380464 2.789683 2.415927 1.394858 2.415952 0.000000 2.847085 4.906709 1.493231 2.511459 3.789900 2.491679 4.282822 0.000000 4.153536 3.654986 2.415981 2.789739 2.416013 1.394821 1.394938 3.776889 0.000000 1.425563 2.903838 3.457457 2.378197 2.974973 4.631134 4.282992 3.881151 4.964182 0.000000 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0.00037 -0.00067 0.00434 0.00864 -0.00453 0.03478 -0.03566 -0.00871 0.01040 0.00097 -0.08857 0.09427 0.08090 -0.00130 -0.00543 -0.02742 0.00529 -0.00313 0.00537 -0.00889 0.02609 -0.01013 -0.00261 0.03150 0.00264 0.03084 0.08231 -0.05305 0.07924 0.01218 -0.03283 -0.02177 -0.04525 -0.05139 0.01213 0.01082 -0.00429 0.07335 -0.08263 0.03011 -0.06673 -0.01479 -0.02422 -0.08254 -0.07256 -0.03193 0.00539 0.01208 0.04445 0.00538 -0.06294 -0.05316 0.07061 0.04346 0.00677 0.04527 -0.15025 -0.07488 0.15721 -0.18017 0.01241 0.18910 0.00305 0.03448 -0.06837 0.46478 0.60371 -0.27755 -0.06463 0.10762 -0.44389 0.54646 -0.55527 -0.08857 -0.03496 -0.48171 0.08750 -0.09632 0.67010 -0.08820 0.00094 0.22858 0.00732 0.01778 0.00503 0.00379 0.00423 0.00027 0.00135 0.00391 0.00257 0.00949 0.00483 0.00029 0.00001 0.00058 0.00211 0.00027 0.00023 0.00070 0.00175 -0.00106 0.00030 0.00028 -0.00984 0.00181 -0.00644 -0.00103 -0.00460 0.00551 -0.00785 0.00448 0.03096 0.01241 -0.02270 0.01322 0.01021 -0.00390 0.01216 0.00568 0.12939 0.03810 0.05691 -0.03474 -0.11316 -0.01094 0.05647 -0.01649 -0.06860 0.05925 -0.06614 -0.00696 -0.00221 -0.00452 0.00370 -0.00066 0.03427 0.04004 -0.21133 0.38801 -0.50787 -0.17235 0.13850 0.09254 -0.84004 0.95656 1.11845 0.08667 -0.08696 -0.48599 0.30484 -0.07536 0.37287 -0.11745 0.21867 -0.22241 -0.39579 -0.16547 -0.48469 0.16335 0.83116 -0.49111 0.59372 -0.28811 -0.75077 -0.29474 -0.60040 -0.61739 -0.14803 0.14000 -0.16752 0.81010 -0.40195 0.62485 -0.18542 -0.92716 -0.44610 -1.14116 -0.68392 0.06849 0.18580 0.31033 0.82797 -0.34351 -0.62037 -0.52212 0.66008 0.21832 0.07095 0.29091 0.87304 0.17358 -1.29376 0.89955 -0.22596 -0.06030 -0.05480 -0.38813 0.57073 -0.48967 -1.51149 0.85719 0.37612 -0.33832 1.01605 -0.76842 1.31141 -0.24705 -0.42565 0.91190 0.05497 0.37585 -1.63573 -0.14463 0.05105 -0.44952 -0.05369 -0.10258 -0.01990 -0.03356 -0.04112 0.00959 0.01429 -0.04029 -0.06386 -0.01693 -0.00596 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 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 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 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 21 H 1S 2S 22 H 1S 2S 23 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 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 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 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13216 0.85958 0.93087 0.88876 1.30621 1.01158 1.16985 0.42034 0.17849 0.37265 1.13219 0.85949 0.93645 0.88511 0.97080 1.19498 1.31194 0.12215 0.36908 0.46959 1.17434 0.81393 0.75886 0.35064 0.90726 0.93009 0.77606 -0.17060 -0.14150 0.20430 1.17427 0.81386 0.76377 0.29994 0.95762 0.77802 0.86661 0.02723 0.02906 0.21078 1.17432 0.81389 0.77551 0.25231 0.81352 0.93331 0.84320 -0.05632 -0.00173 0.20623 1.17433 0.81405 0.75032 0.52701 0.93627 0.91470 0.79100 0.20938 0.07441 0.25473 1.17426 0.81410 0.74601 0.51459 0.94436 0.91047 0.81340 0.10122 0.07170 0.28754 1.17415 0.81430 0.72543 0.71254 0.88642 0.93114 0.93525 0.17212 0.20810 0.23965 1.17436 0.81408 0.75215 0.52385 0.92117 0.93936 0.76743 -0.01871 0.15126 0.24135 1.17430 0.81433 0.74942 0.66569 0.92867 0.89654 0.83610 0.17902 0.15629 0.13084 1.17428 0.81428 0.74854 0.67900 0.79582 0.89724 0.97322 0.12391 0.17277 0.18326 0.52088 0.23897 0.52025 0.23193 0.51241 0.25860 0.51090 0.24440 0.51534 0.26661 0.52147 0.25274 0.51682 0.23643 0.51755 0.27510 0.51905 0.25292 0.51622 0.25695 0.51663 0.26128 0.51686 0.23583 1.6669 -0.9358 1.5579 2.4661 -54.4523 -61.4806 -68.3259 -1.9558 0.2773 3.1899 6.9673 -0.0611 -6.9063 -1.9558 0.2773 3.1899 21.0527 -4.3175 -5.4031 3.1160 -12.4307 -2.3813 1.2726 3.2125 9.4089 1.0101 -1156.7754 -855.2452 -119.4337 8.0814 -6.4181 24.9576 3.7810 0.3030 -5.0091 -361.0164 -240.7456 -185.6878 -4.3930 -4.7119 -3.4548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:8,11,10,9,6,7,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s5;s3;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830787 0.000000 2.402992 3.723850 0.000000 1.408823 2.411263 1.420828 0.000000 2.498541 1.409789 2.470142 1.428780 0.000000 3.703687 4.231966 1.417653 2.444687 2.824858 0.000000 3.773526 2.490719 2.850129 2.462183 1.414794 2.447624 0.000000 2.794506 4.947365 1.515991 2.538974 3.854809 2.559488 4.365992 0.000000 4.235108 3.761779 2.459733 2.828974 2.445122 1.409827 1.412512 3.855622 0.000000 1.476858 2.897366 3.607822 2.477219 3.100689 4.815455 4.454175 3.990359 5.155798 0.000000 4.292958 1.464071 4.922817 3.746066 2.455302 5.119679 2.871178 6.266414 4.281979 4.254265 0.000000 4.572477 5.327372 2.171723 3.434667 3.920619 1.095775 3.440457 2.760303 2.176690 5.723345 6.191630 0.000000 4.675596 2.763550 3.944043 3.458205 2.184629 3.435591 1.093985 5.459896 2.173336 5.183932 2.545651 4.339427 0.000000 2.704462 5.116187 2.175886 2.815052 4.186595 3.330352 4.878608 1.104738 4.531323 3.569336 6.501714 3.590965 5.954949 0.000000 2.820510 5.166114 2.174034 2.889700 4.221027 3.256403 4.864922 1.105437 4.473692 4.138952 6.511364 3.476274 5.936985 1.767300 0.000000 3.884450 5.850221 2.169156 3.455480 4.637971 2.656689 4.875961 1.103515 4.063055 5.046808 7.089818 2.396758 5.948527 1.795476 1.792758 0.000000 5.330208 4.656367 3.450746 3.924273 3.435611 2.177102 2.172727 4.735009 1.095314 6.227786 4.930248 2.509994 2.494731 5.449578 5.370023 4.750697 0.000000 2.135784 2.257964 4.176414 2.838308 2.949835 5.221258 4.316168 4.829600 5.279396 1.101634 3.443223 6.225936 4.848448 4.550129 4.953025 5.883928 6.311547 0.000000 2.134418 3.332490 3.667479 2.747468 3.345837 4.771902 4.530490 4.033969 5.125400 1.107625 4.599245 5.619401 5.259514 3.438092 4.442280 4.981026 6.147398 1.807369 0.000000 2.055103 3.851676 4.326821 3.343205 4.115468 5.643917 5.487052 4.378466 6.124531 1.101168 5.178056 6.475999 6.237642 3.832837 4.337012 5.441642 7.210690 1.813350 1.807281 0.000000 4.768974 2.131279 5.106584 4.084576 2.763327 5.123566 2.843122 6.493185 4.171121 5.009779 1.107194 6.144710 2.350265 6.898778 6.657639 7.248224 4.689738 4.275639 5.446968 5.904223 0.000000 4.839449 2.135076 5.187544 4.137504 2.793179 5.207505 2.868708 6.589560 4.230159 4.697689 1.107555 6.238575 2.331652 6.774524 6.999356 7.329072 4.742221 3.954296 4.791737 5.699970 1.809539 0.000000 4.708201 2.047595 5.750337 4.457608 3.332785 6.103413 3.944995 6.990513 5.350913 4.415458 1.100195 7.189434 3.639262 7.132308 7.150891 7.891188 6.027685 3.428285 4.849496 5.199945 1.804855 1.804846 0.000000 1.4198968 1.0412351 0.6211538 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3939 LenP2D= 13817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.68D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.711593166408 -499.774506105029 -0.062912938621 -499.886373889011 -0.111867783982 -499.896612394001 -0.010238504990 -499.905934584176 -0.009322190175 -499.906465904006 -0.000531319830 -499.906474266032 -0.000008362026 -499.906478229405 -0.000003963372 -499.906437623953 0.000040605452 -499.906437770667 -0.000000146714 -499.906437831154 -0.000000060487 -499.906437913595 -0.000000082441 -499.906437917570 -0.000000003975 -499.906437917699 -0.000000000129 -499.906437917730 -0.000000000031 -499.906437917726 0.000000000004 -499.906437918 16 4.982845011610e+02 -2.413957459236e+03 7.921622655448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.55823186e-01 -3.68176246e-01 6.12920317e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019800848 0.019522418 -0.019654894 0.010897174 0.034899598 -0.005222054 -0.016652528 -0.000296772 -0.001233234 0.004043016 -0.006890122 0.002307802 0.005431138 -0.029010738 0.003524369 -0.001372244 -0.012843004 0.000222989 -0.005409078 -0.020950528 0.003291390 -0.005022528 0.005066944 -0.001092519 -0.003307837 -0.007391218 0.001140822 0.011083629 0.017720756 0.009572675 0.020319459 0.003681586 -0.001004915 -0.006492581 0.000200541 0.000108131 0.007280506 0.001586467 -0.000532183 -0.001649815 0.008240619 0.001730598 -0.001256702 0.007148326 -0.003202610 -0.002805582 -0.004692796 0.000917801 0.000367517 -0.006295981 0.000930058 0.008325688 -0.001002386 0.001360834 0.001546016 -0.004214710 0.006290733 -0.005036122 0.005649685 -0.000861549 -0.001171889 -0.008659342 -0.002429166 -0.000935677 -0.007992126 0.004875664 0.001619288 0.006522782 -0.001040742 0.034899598 0.009470648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.921194942317 -499.921403576464 -0.000208634147 -499.921402913587 0.000000662877 -499.921404173122 -0.000001259535 -499.921386531167 0.000017641955 -499.921386637608 -0.000000106441 -499.921386678924 -0.000000041317 -499.921386728309 -0.000000049384 -499.921386735988 -0.000000007679 -499.921386736047 -0.000000000060 -499.921386736065 -0.000000000017 -499.921386736056 0.000000000009 -499.921386736 12 4.974360344017e+02 -2.388039133713e+03 7.798197100987e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.792696 -18.770363 -9.959825 -9.952473 -9.949079 -9.929290 -9.907166 -9.900744 -9.898463 -9.892209 -9.879883 -0.969386 -0.940209 -0.768321 -0.694661 -0.680441 -0.639699 -0.618117 -0.600539 -0.528549 -0.523306 -0.471114 -0.443194 -0.436110 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2.622114 2.657200 2.616682 2.648203 2.625131 2.790343 2.785997 2.836318 2.737534 2.743352 2.858060 2.691042 2.817239 2.873542 5.429258 5.412876 57.409663 57.390210 57.392063 57.407308 57.412099 57.399069 57.390412 57.393401 57.383022 105.841788 105.841755 4.974360344017D+02 PT1259.100S 2017-06-13T12:52:01.000+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 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.270489 -0.251761 0.396607 0.078851 0.245760 -0.446207 -0.377651 -0.799108 -0.266302 -0.531212 -0.562337 0.240146 0.247824 0.228990 0.244704 0.218054 0.225784 0.246748 0.207346 0.228033 0.226825 0.222087 0.247309 0.00000 -9.92929 -9.90717 -9.90074 -9.89846 -9.89221 -9.87988 -0.96939 -0.94021 -0.76832 -0.69466 -0.68044 -0.63970 -0.61812 -0.60054 -0.52855 -0.52331 -0.47111 -0.44319 -0.43611 -0.41426 -0.40230 -0.39235 -0.38531 -0.37127 -0.36904 -0.35644 -0.33718 -0.32478 -0.31437 -0.30956 -0.29044 -0.27222 -0.26800 -0.23095 -0.19857 -0.17810 -0.02554 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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 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 -18.79270 -18.77036 -9.95983 -9.95247 -9.94908 -9.92929 -9.90717 -9.90074 -9.89846 -9.89221 -9.87988 -0.96939 -0.94021 -0.76832 -0.69466 -0.68044 -0.63970 -0.61812 -0.60054 -0.52855 -0.52331 -0.47111 -0.44319 -0.43611 -0.41426 -0.40230 -0.39235 -0.38531 -0.37127 -0.36904 -0.35644 -0.33718 -0.32478 -0.31437 -0.30956 -0.29044 -0.27222 -0.26800 -0.23095 -0.19857 -0.17810 -0.02554 -0.01820 0.03091 0.06316 0.08995 0.09946 0.10879 0.11882 0.13197 0.14366 0.15219 0.15777 0.16592 0.16869 0.17507 0.17806 0.18536 0.19063 0.20403 0.21199 0.22093 0.23804 0.24804 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 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 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 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 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85943 0.94026 0.90845 1.26146 0.98140 1.18802 0.40799 0.20150 0.41181 1.13232 0.85938 0.94239 0.90626 0.95093 1.16520 1.31512 0.15243 0.38407 0.48404 1.17441 0.81397 0.75740 0.39248 0.89308 0.91724 0.76839 -0.15860 -0.14553 0.21667 1.17438 0.81388 0.76220 0.37237 0.94173 0.75739 0.84843 0.03735 0.01754 0.21328 1.17443 0.81395 0.77185 0.30889 0.78682 0.91479 0.83726 -0.05834 -0.02477 0.21849 1.17438 0.81409 0.75009 0.54091 0.92973 0.90552 0.78300 0.19200 0.07237 0.26046 1.17431 0.81414 0.74567 0.53107 0.93579 0.89547 0.80867 0.10151 0.06267 0.28958 1.17419 0.81432 0.72420 0.72228 0.87788 0.92200 0.92976 0.17460 0.20333 0.24248 1.17439 0.81414 0.75178 0.52865 0.90672 0.93476 0.76875 -0.02546 0.13994 0.24735 1.17438 0.81432 0.74865 0.68571 0.90578 0.86514 0.85512 0.16693 0.15515 0.14720 1.17435 0.81430 0.74815 0.68619 0.76137 0.90619 0.96557 0.10823 0.18228 0.18893 0.51650 0.25091 0.51596 0.24576 0.50765 0.25973 0.50665 0.25024 0.51193 0.27802 0.51630 0.26251 0.50935 0.23179 0.51298 0.27917 0.51458 0.25927 0.51133 0.26251 0.51190 0.26840 0.51331 0.24561 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.292626 -0.292147 0.370488 0.061463 0.256629 -0.422548 -0.358894 -0.785034 -0.241012 -0.518387 -0.535575 0.232588 0.238280 0.232626 0.243111 0.210056 0.221194 0.258857 0.207843 0.226148 0.226163 0.219698 0.241079 0.00000 7.74209328e-01 -2.99597403e-01 4.70600696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9678 -0.7615 1.1961 2.4255 -53.7830 -60.5018 -68.8645 -1.2719 0.1673 2.8900 7.2668 0.5480 -7.8148 -1.2719 0.1673 2.8900 26.4645 2.3615 -10.8422 5.0766 -10.4152 -5.2290 2.3127 5.7480 5.7771 0.8412 -1197.3202 -888.8499 -116.1938 2.4062 -9.7729 18.5262 -7.2294 -2.8407 -12.5624 -377.1046 -251.1511 -195.2136 -7.7844 -2.7306 -7.7069 0 -499.9213867 4.94E-9 2.223E-5 5.4026774,0.407412,-5.8100894,-0.9455917,0.1244039,2.1486609 C01 [X(C9H12O2)] 0.7742093 -0.2995974 0.4706007 @ -0.000038848 0.000006451 -0.000032225 -0.000018136 -0.000069109 0.000056812 0.000006672 -0.000041410 0.000005630 0.000016941 0.000004314 0.000001770 0.000064591 0.000065140 -0.000037868 -0.000027065 0.000029882 -0.000000479 -0.000024116 -0.000007789 0.000009249 0.000001167 0.000017798 -0.000000824 0.000031759 -0.000008001 0.000009233 0.000046531 -0.000008447 0.000011912 -0.000048512 0.000027714 -0.000027890 0.000005044 -0.000001283 0.000003865 -0.000000519 -0.000005176 0.000004680 -0.000001576 -0.000001719 0.000000136 -0.000001117 -0.000003183 0.000000175 -0.000003765 -0.000003355 0.000000033 0.000002338 -0.000001007 0.000003833 -0.000006432 0.000000221 0.000003102 -0.000005401 0.000011685 0.000001875 -0.000011433 -0.000011573 -0.000015971 0.000001358 -0.000006256 0.000002239 0.000009145 0.000006007 0.000006129 0.000001374 -0.000000906 -0.000005414 140.0951 AuxInfo=1/0/N:8,11,10,9,6,7,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s5;s3;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000078215 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:8,11,10,9,6,7,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s5;s3;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32677.inp" -scrdir="/scratch/" chk=000078215-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000087 0.000027 0.016778 0.004037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.884150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.8620097718 134 312 134 41 41 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 23 23 23 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 0 0 140.0951 AuxInfo=1/0/N:8,11,10,9,6,7,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s5;s3;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830788 0.000000 2.402991 3.723850 0.000000 1.408823 2.411262 1.420828 0.000000 2.498541 1.409789 2.470141 1.428780 0.000000 3.703687 4.231966 1.417653 2.444688 2.824858 0.000000 3.773526 2.490719 2.850128 2.462183 1.414794 2.447624 0.000000 2.794506 4.947365 1.515991 2.538974 3.854809 2.559488 4.365991 0.000000 4.235109 3.761779 2.459733 2.828975 2.445122 1.409827 1.412512 3.855622 0.000000 1.476857 2.897365 3.607821 2.477219 3.100689 4.815456 4.454175 3.990359 5.155798 0.000000 4.292959 1.464071 4.922817 3.746065 2.455302 5.119680 2.871179 6.266413 4.281979 4.254265 0.000000 4.572477 5.327372 2.171724 3.434668 3.920619 1.095774 3.440456 2.760304 2.176689 5.723345 6.191629 0.000000 4.675597 2.763551 3.944043 3.458205 2.184630 3.435592 1.093985 5.459896 2.173336 5.183932 2.545651 4.339426 0.000000 2.704462 5.116186 2.175886 2.815052 4.186595 3.330352 4.878608 1.104738 4.531323 3.569336 6.501714 3.590966 5.954950 0.000000 2.820510 5.166113 2.174035 2.889701 4.221027 3.256403 4.864921 1.105436 4.473692 4.138952 6.511364 3.476274 5.936986 1.767300 0.000000 3.884449 5.850220 2.169156 3.455480 4.637971 2.656689 4.875961 1.103515 4.063055 5.046807 7.089817 2.396758 5.948527 1.795476 1.792757 0.000000 5.330208 4.656367 3.450746 3.924274 3.435612 2.177102 2.172727 4.735009 1.095315 6.227786 4.930248 2.509993 2.494731 5.449578 5.370023 4.750698 0.000000 2.135784 2.257963 4.176414 2.838308 2.949835 5.221258 4.316168 4.829600 5.279396 1.101634 3.443223 6.225936 4.848448 4.550130 4.953025 5.883928 6.311548 0.000000 2.134417 3.332489 3.667478 2.747467 3.345836 4.771902 4.530490 4.033968 5.125400 1.107625 4.599245 5.619400 5.259514 3.438091 4.442280 4.981025 6.147398 1.807369 0.000000 2.055102 3.851676 4.326820 3.343205 4.115468 5.643918 5.487053 4.378465 6.124531 1.101169 5.178057 6.475999 6.237642 3.832836 4.337011 5.441641 7.210690 1.813351 1.807281 0.000000 4.768974 2.131279 5.106583 4.084576 2.763327 5.123567 2.843122 6.493185 4.171121 5.009778 1.107193 6.144710 2.350266 6.898778 6.657639 7.248224 4.689738 4.275638 5.446968 5.904223 0.000000 4.839449 2.135076 5.187544 4.137503 2.793179 5.207505 2.868708 6.589560 4.230159 4.697689 1.107555 6.238574 2.331652 6.774524 6.999356 7.329072 4.742221 3.954295 4.791737 5.699970 1.809538 0.000000 4.708202 2.047595 5.750337 4.457608 3.332785 6.103414 3.944995 6.990512 5.350913 4.415457 1.100195 7.189433 3.639262 7.132308 7.150891 7.891187 6.027686 3.428285 4.849495 5.199945 1.804855 1.804846 0.000000 C9H12O2 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 0 0 140.0951 AuxInfo=1/0/N:8,11,10,9,6,7,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23OOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s5;s3;s6s7;s1;s2;s6;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4198967 1.0412352 0.6211539 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= 4095 NPrTT= 20770 LenC2= 3939 LenP2D= 13817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.68D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.741191840072 -499.791910814053 -0.050718973981 -499.894473275750 -0.102562461698 -499.909989580334 -0.015516304584 -499.920711838044 -0.010722257710 -499.921427332663 -0.000715494619 -499.921444082786 -0.000016750123 -499.921450431799 -0.000006349013 -499.921394602544 0.000055829255 -499.921394499728 0.000000102815 -499.921394834776 -0.000000335048 -499.921394899512 -0.000000064736 -499.921394903191 -0.000000003679 -499.921394903319 -0.000000000128 -499.921394903342 -0.000000000023 -499.921394903356 -0.000000000014 -499.921394903 16 4.974359568116e+02 -2.388038946403e+03 7.798195849163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.33D+02 9.79D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 6.67D+01 1.53D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 3.91D-01 6.88D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 8.44D-05 1.08D-03. 39 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 6.33D-09 6.68D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 4.56D-13 7.18D-08. 2 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 3.22D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.089 2.158 123.701 0.425 -3.105 58.649 229.348 7.980 235.373 1.125 -14.640 91.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT710.300S 2017-06-13T12:55:22.000+02:00 -18.79270 -18.77037 -9.95983 -9.95247 -9.94908 -9.92929 -9.90717 -9.90075 -9.89846 -9.89221 -9.87988 -0.96939 -0.94021 -0.76832 -0.69466 -0.68044 -0.63970 -0.61812 -0.60054 -0.52855 -0.52331 -0.47111 -0.44319 -0.43611 -0.41427 -0.40230 -0.39235 -0.38531 -0.37127 -0.36904 -0.35645 -0.33719 -0.32479 -0.31438 -0.30956 -0.29045 -0.27223 -0.26801 -0.23096 -0.19857 -0.17810 -0.02555 -0.01820 0.03090 0.06315 0.08995 0.09945 0.10879 0.11882 0.13197 0.14366 0.15219 0.15777 0.16592 0.16868 0.17507 0.17806 0.18536 0.19062 0.20402 0.21199 0.22093 0.23804 0.24804 0.25550 0.26148 0.27119 0.29145 0.29834 0.30343 0.30954 0.31656 0.32418 0.35075 0.36926 0.37525 0.38081 0.38796 0.40603 0.41378 0.42212 0.43170 0.44200 0.44931 0.46316 0.48014 0.53050 0.53826 0.57151 0.60566 0.62563 0.64686 0.64881 0.72378 0.74699 0.76182 0.78250 0.81216 0.84433 0.87559 0.90500 0.90664 0.93899 0.95092 1.00435 1.02877 1.04317 1.04729 1.05880 1.07871 1.08405 1.09958 1.14451 1.14857 1.17462 1.18835 1.21447 1.22804 1.29713 1.32587 1.44681 1.75031 1.78797 22.28476 22.51321 22.53076 22.55755 22.59593 22.63712 22.67645 22.69380 22.79383 41.55948 41.56880 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 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.292611 -0.292145 0.370433 0.061393 0.256569 -0.422514 -0.358787 -0.785031 -0.240981 -0.518404 -0.535592 0.232583 0.238276 0.232625 0.243115 0.210063 0.221185 0.258864 0.207849 0.226152 0.226168 0.219703 0.241086 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.292611 -0.292145 0.370433 0.061393 0.256569 -0.189931 -0.120511 -0.099228 -0.019796 0.174462 0.151366 0.00000 7.83172886e-01 -2.65995536e-01 4.75927728e-01 1.31089146e+02 2.15786524e+00 1.23701206e+02 4.24547347e-01 -3.10528357e+00 5.86488986e+01 -6.1108 -0.0008 0.0002 0.0004 6.6751 12.6722 65.7357 85.7830 115.1280 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 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|A|A|A|A|A|A|A|A|A 65.6736 85.7436 115.1009 118.6763 168.5998 205.1748 207.6764 234.5570 269.6622 295.2549 332.5632 359.5511 471.2683 516.2168 533.9355 540.3641 563.6987 658.5297 735.9193 766.9955 775.4392 863.4232 885.8395 949.3941 960.4282 985.8498 1044.6874 1056.6367 1091.2787 1110.0047 1111.4246 1150.0209 1152.1603 1180.7977 1188.7550 1240.5232 1272.6194 1376.4130 1398.9418 1417.9767 1433.1983 1445.5598 1455.0884 1457.5108 1462.8457 1467.0931 1474.9165 1482.4084 1486.8349 1590.1875 1601.7012 2960.2989 2972.5269 2985.2048 3048.3820 3065.5527 3081.6069 3090.5029 3121.8547 3123.0449 3127.6775 3146.9388 3167.2021 2.3798 2.7202 1.4472 1.6044 1.4711 3.2565 2.0491 2.3296 1.8039 2.8681 3.3252 4.1178 5.5670 4.8793 4.6060 3.7363 3.7880 4.8842 2.3182 1.8626 5.0336 1.3533 4.6478 1.3186 7.3195 1.9374 1.5312 4.1011 1.7700 1.2351 1.2581 1.3979 1.3812 1.5420 2.3939 1.9649 2.6470 6.5071 1.2955 1.3555 1.2983 1.4160 1.1017 1.0744 2.2275 1.0565 1.0845 1.0865 1.2997 5.7363 7.6589 1.0326 1.0348 1.0361 1.1039 1.0968 1.0966 1.1005 1.0996 1.1047 1.0863 1.0920 1.0974 0.0060 0.0118 0.0113 0.0133 0.0246 0.0808 0.0521 0.0755 0.0773 0.1473 0.2167 0.3136 0.7285 0.7661 0.7737 0.6428 0.7092 1.2479 0.7397 0.6456 1.7833 0.5944 2.1488 0.7003 3.9780 1.1094 0.9846 2.6977 1.2419 0.8966 0.9157 1.0893 1.0803 1.2668 1.9932 1.7815 2.5258 7.2634 1.4938 1.6058 1.5712 1.7433 1.3743 1.3448 2.8084 1.3398 1.3900 1.4067 1.6929 8.5463 11.5766 5.3317 5.3872 5.4402 6.0441 6.0728 6.1353 6.1928 6.3143 6.3482 6.2611 6.3718 6.4861 2.8713 10.6331 0.5783 3.2609 2.2121 1.6898 1.4154 4.3568 2.6617 3.3985 2.2412 5.1378 4.1231 1.4770 1.1220 0.2424 1.5274 11.4976 30.3556 54.1767 5.9258 0.0421 1.9083 0.6232 42.3207 28.5907 7.5785 92.5173 35.7037 4.7348 0.1126 4.9812 7.7662 26.0096 59.8985 75.0047 75.4969 9.4061 10.8160 14.7038 19.6684 44.4589 9.1095 6.0139 26.1432 14.0782 67.1565 37.9656 24.0926 18.2974 21.2996 68.8106 80.5983 30.3269 47.1791 18.6958 43.9224 19.7652 22.9322 18.3333 5.1603 23.0578 18.5985 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.00 0.06 -0.01 0.00 0.01 -0.01 -0.02 0.02 -0.02 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.02 -0.04 0.00 -0.01 -0.08 -0.02 -0.02 0.11 0.00 -0.02 -0.09 0.13 0.04 -0.18 0.00 0.02 0.17 0.00 -0.03 -0.04 0.00 0.00 -0.11 0.00 -0.06 0.17 -0.05 0.05 0.14 -0.01 -0.03 0.09 0.01 -0.03 -0.15 0.09 0.16 -0.54 0.51 -0.02 -0.10 -0.07 0.02 -0.05 0.12 0.01 0.19 -0.12 0.04 0.20 0.01 0.03 0.26 -0.06 0.01 0.12 -0.01 0.02 0.12 -0.01 -0.02 -0.03 -0.01 0.01 0.07 -0.01 0.02 0.10 0.00 -0.02 -0.05 0.00 0.02 0.10 -0.01 -0.04 -0.14 0.00 0.00 0.02 0.12 0.03 -0.06 -0.02 -0.02 -0.20 0.01 -0.03 -0.13 0.00 0.03 0.14 -0.10 -0.05 -0.13 0.08 -0.03 -0.15 -0.02 -0.06 -0.25 0.01 -0.01 0.02 0.08 0.14 -0.38 0.44 -0.06 0.00 -0.07 0.02 0.08 -0.21 0.06 -0.27 0.16 -0.11 -0.27 -0.03 -0.02 -0.28 0.01 -0.02 -0.05 0.01 0.00 0.10 0.01 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.03 0.00 0.00 -0.03 0.00 -0.01 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