Gaussian 09 GINC-KIMIK2029 CBGUSER 000160188 EM64L-G09RevD.01 1-Sep-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,10,8,7,9,6,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s1;s2s4;;s4s6;s5;s1s2;s6s8;s3s6;s11;s12;s7;s8;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2242.inp" -scrdir="/scratch/" chk=000160188.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 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 R21 R22 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 4 9 5 9 11 5 7 8 7 10 11 14 10 15 16 17 18 12 13 19 20 21 1.3609 1.4422 1.3609 1.442 1.2403 1.3761 1.3798 1.3796 1.3969 1.4061 1.4545 1.0839 1.3969 1.084 1.0961 1.096 1.0875 1.5001 1.3367 1.0834 1.0851 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 5 2 2 4 7 7 10 4 4 6 5 5 10 1 1 1 2 2 16 6 6 8 3 3 6 11 11 13 12 12 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 9 5 7 7 4 8 8 10 11 11 6 14 14 10 15 15 2 16 17 16 17 17 8 18 18 6 12 12 13 19 19 20 21 21 101.0073 101.0147 112.3195 125.9318 121.7486 112.3202 125.9297 121.7501 120.5908 119.7445 119.6647 117.6545 119.1161 123.2012 117.6531 121.5132 120.8337 113.3383 108.6723 108.6683 108.6727 108.6792 108.721 120.603 120.7109 118.6855 120.903 120.3429 118.7398 121.0718 119.9757 118.874 120.0308 122.5519 117.4172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 4 4 4 9 9 5 5 5 1 1 7 7 1 1 5 5 2 2 4 4 10 10 11 11 7 7 11 11 7 7 10 10 5 5 15 15 3 3 6 6 11 11 19 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 4 4 9 9 9 5 5 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 5 7 2 16 17 4 8 1 16 17 2 8 2 8 6 14 6 14 10 15 10 15 4 14 4 14 8 18 8 18 3 12 3 12 6 18 6 18 13 19 13 19 20 21 20 21 -0.0332 -179.9654 0.0412 -120.8809 120.9688 0.0108 179.9562 -0.0329 120.889 -120.9543 0.0155 -179.9325 179.9509 0.0029 179.9142 -1.9531 -0.0121 178.1206 -179.9389 -0.02 0.0017 179.9206 0.0168 -178.0336 -179.9586 1.9911 -0.0127 -179.7167 179.9627 0.2586 -151.401 29.9692 28.6234 -150.0064 0.0031 179.7131 -179.9163 -0.2063 0.4682 -176.2739 179.1059 2.3638 -178.3977 1.7079 -1.6204 178.4852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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= 4139 LenP2D= 14618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.67D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00550 0.01112 0.01871 0.01932 0.02066 0.02141 0.02199 0.02204 0.02243 0.02273 0.02340 0.02353 0.02913 0.03407 0.04661 0.07548 0.09385 0.11248 0.11890 0.14069 0.15877 0.15984 0.16003 0.16031 0.16037 0.21964 0.22351 0.22864 0.23694 0.24982 0.25029 0.25332 0.27865 0.29805 0.32722 0.34089 0.34151 0.35112 0.35341 0.35489 0.35518 0.35553 0.35707 0.35974 0.37611 0.38969 0.41630 0.43236 0.46138 0.47678 0.47846 0.49016 0.50372 0.53604 0.58882 0.86135 RFO step: Lambda=-4.30350794D-09. 1 2 0.00054385 0.00000021 0.00000014 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.68035 2.80758 2.66302 2.82038 2.40848 2.66945 2.63090 2.64539 2.70834 2.69098 2.83723 2.06254 2.67177 2.06453 2.08502 2.08441 2.06796 2.83227 2.56908 2.06912 2.06970 2.07235 1.84480 1.84478 1.92541 2.22270 2.13508 1.93194 2.22687 2.12437 2.09224 2.14600 2.04495 2.04451 2.09473 2.14394 2.03615 2.11911 2.12793 1.87774 1.90652 1.90642 1.89815 1.89829 1.97429 2.13402 2.04519 2.10398 2.09913 2.09887 2.08518 2.11296 2.08114 2.08908 2.12793 2.08938 2.06587 -0.00840 3.13501 0.01319 -2.04446 2.07095 0.00821 -3.13491 -0.01315 2.04991 -2.07616 0.00010 -3.14007 3.13999 -0.00018 3.14010 -0.00198 0.00052 -3.14156 -3.14023 0.00140 -0.00032 3.14131 -0.00036 -3.14145 3.14098 -0.00011 -0.00014 3.14123 -3.14149 -0.00012 -3.13842 0.00331 0.00292 -3.13853 0.00047 -3.14089 -3.14116 0.00066 0.00164 -3.13945 -3.14009 0.00201 -3.14122 0.00028 -0.00013 3.14136 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00011 -0.00008 0.00015 0.00016 0.00014 0.00008 0.00003 -0.00014 -0.00017 -0.00012 0.00002 0.00006 0.00000 0.00003 -0.00006 0.00003 -0.00003 0.00006 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00010 0.00006 -0.00003 0.00003 0.00007 -0.00003 0.00000 -0.00083 -0.00086 -0.00076 -0.00080 -0.00003 -0.00006 -0.00003 -0.00007 0.00006 -0.00005 0.00009 -0.00001 -0.00007 -0.00008 0.00004 0.00002 -0.00002 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00024 -0.00019 0.00038 0.00036 0.00040 0.00023 0.00016 -0.00038 -0.00038 -0.00036 0.00000 0.00007 -0.00004 0.00003 -0.00005 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00000 0.00000 -0.00006 -0.00005 0.00000 0.00001 0.00008 0.00001 0.00003 -0.00004 -0.00017 -0.00021 -0.00011 -0.00016 -0.00005 0.00002 -0.00006 0.00002 0.00001 -0.00010 0.00005 -0.00005 -0.00011 -0.00001 -0.00001 0.00009 -0.00002 0.00012 0.00002 -0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00004 0.00003 -0.00002 0.00004 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00035 -0.00028 0.00053 0.00053 0.00054 0.00031 0.00019 -0.00052 -0.00055 -0.00047 0.00003 0.00013 -0.00004 0.00006 -0.00011 -0.00002 -0.00003 0.00006 0.00012 0.00012 -0.00001 0.00000 -0.00006 -0.00015 0.00007 -0.00003 0.00012 0.00008 0.00000 -0.00004 -0.00100 -0.00108 -0.00088 -0.00096 -0.00008 -0.00004 -0.00009 -0.00005 0.00006 -0.00015 0.00014 -0.00007 -0.00018 -0.00009 0.00003 0.00012 2.68033 2.80770 2.66304 2.82034 2.40847 2.66941 2.63092 2.64540 2.70833 2.69098 2.83724 2.06253 2.67177 2.06453 2.08503 2.08439 2.06796 2.83228 2.56907 2.06912 2.06971 2.07235 1.84476 1.84478 1.92544 2.22270 2.13504 1.93195 2.22684 2.12440 2.09225 2.14598 2.04496 2.04454 2.09474 2.14391 2.03615 2.11910 2.12794 1.87774 1.90648 1.90636 1.89818 1.89833 1.97433 2.13399 2.04523 2.10396 2.09915 2.09883 2.08520 2.11295 2.08114 2.08909 2.12791 2.08941 2.06587 -0.00875 3.13473 0.01372 -2.04394 2.07150 0.00852 -3.13472 -0.01366 2.04936 -2.07663 0.00013 -3.13993 3.13994 -0.00012 3.13999 -0.00200 0.00049 -3.14150 -3.14011 0.00153 -0.00033 3.14131 -0.00041 3.14159 3.14105 -0.00014 -0.00002 3.14131 -3.14149 -0.00016 -3.13942 0.00224 0.00204 -3.13948 0.00039 -3.14094 -3.14125 0.00061 0.00170 -3.13959 -3.13995 0.00194 -3.14140 0.00019 -0.00010 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002453 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.266518e-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 R21 R22 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 4 9 5 9 11 5 7 8 7 10 11 14 10 15 16 17 18 12 13 19 20 21 1.4184 1.4857 1.4092 1.4925 1.2745 1.4126 1.3922 1.3999 1.4332 1.424 1.5014 1.0914 1.4138 1.0925 1.1033 1.103 1.0943 1.4988 1.3595 1.0949 1.0952 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 1 1 5 2 2 4 7 7 10 4 4 6 5 5 10 1 1 1 2 2 16 6 6 8 3 3 6 11 11 13 12 12 20 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 9 5 7 7 4 8 8 10 11 11 6 14 14 10 15 15 2 16 17 16 17 17 8 18 18 6 12 12 13 19 19 20 21 21 105.6994 105.6979 110.3177 127.3511 122.3311 110.6922 127.5902 121.7175 119.8766 122.9565 117.1669 117.142 120.0193 122.8387 116.6626 121.416 121.9214 107.5867 109.2357 109.2296 108.756 108.7643 113.1187 122.2701 117.1807 120.5492 120.2715 120.2566 119.4719 121.064 119.2406 119.6954 121.9213 119.7129 118.3658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 9 9 4 4 4 9 9 5 5 5 1 1 7 7 1 1 5 5 2 2 4 4 10 10 11 11 7 7 11 11 7 7 10 10 5 5 15 15 3 3 6 6 11 11 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 4 4 9 9 9 5 5 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 5 7 2 16 17 4 8 1 16 17 2 8 2 8 6 14 6 14 10 15 10 15 4 14 4 14 8 18 8 18 3 12 3 12 6 18 6 18 13 19 13 19 20 21 20 -0.4813 179.6226 0.7556 -117.1391 118.6569 0.4703 -179.6173 -0.7533 117.4514 -118.9552 0.0057 -179.9127 179.908 -0.0104 179.9143 -0.1135 0.0295 -179.9982 -179.9219 0.0803 -0.0182 179.984 -0.0204 180.0083 179.9649 -0.0064 -0.0079 179.9794 -179.9941 -0.0068 -179.8183 0.1898 0.1674 -179.8245 0.027 -179.9599 -179.9752 0.0379 0.094 -179.877 -179.9141 0.1149 -179.9785 0.0158 -0.0077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,8,7,9,6,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s1;s2s4;;s4s6;s5;s1s2;s6s8;s3s6;s11;s12;s7;s8;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409811 0.000000 5.943313 6.307646 0.000000 1.360948 2.273369 4.689585 0.000000 2.273407 1.360892 4.953952 1.376120 0.000000 3.669221 4.105053 2.346734 2.375808 2.753105 0.000000 2.441324 3.574252 3.553041 1.379829 2.407471 1.396892 0.000000 3.574122 2.441082 4.226668 2.407322 1.379639 2.434860 2.828164 0.000000 1.442220 1.442015 6.790082 2.163724 2.163636 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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 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 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 1.13234 0.85926 0.95448 0.89258 0.97396 1.13591 1.33552 0.13711 0.34111 0.45383 1.13235 0.85925 0.95571 0.89254 1.06512 1.05119 1.32640 0.25023 0.22180 0.44977 1.13248 0.85920 0.97327 0.85580 1.26752 1.13489 0.98468 0.37536 0.29722 0.33257 1.17425 0.81385 0.77457 0.25536 0.92981 0.82905 0.86821 -0.05336 0.02499 0.19913 1.17427 0.81387 0.77910 0.25730 0.77415 0.98645 0.85827 -0.02000 0.02269 0.19203 1.17427 0.81385 0.75788 0.39251 0.92401 0.92174 0.80398 -0.12888 -0.30142 0.21832 1.17425 0.81398 0.74476 0.55841 0.91265 0.95295 0.80059 0.11641 0.18578 0.23756 1.17428 0.81409 0.74759 0.52714 0.92914 0.93254 0.79790 0.02671 0.13498 0.24091 1.17445 0.81398 0.77287 0.60301 0.82288 0.70250 1.03469 0.05732 0.05954 0.21981 1.17435 0.81402 0.75290 0.55004 0.92601 0.94024 0.75840 0.11445 0.14033 0.21946 1.17452 0.81372 0.79053 0.36046 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0.000000 1.418378 2.321236 4.820711 0.000000 2.323505 1.409211 5.020270 1.412610 0.000000 3.771195 4.197736 2.409942 2.410976 2.802704 0.000000 2.519151 3.643231 3.721859 1.392213 2.457092 1.433191 0.000000 3.651077 2.520378 4.212421 2.456498 1.399880 2.485276 2.893178 0.000000 1.485708 1.492479 7.059050 2.315070 2.313328 4.671409 3.679507 3.687153 0.000000 4.181397 3.747009 2.798994 2.777664 2.394764 1.424004 2.472868 1.413841 4.651224 0.000000 5.088220 5.699024 1.274514 3.816698 4.301546 1.501398 2.578642 3.822537 6.119515 2.496864 0.000000 5.431763 6.579114 2.407427 4.410216 5.254982 2.591282 3.020182 5.073698 6.692896 3.867806 1.498771 0.000000 6.774826 7.920167 2.843173 5.769323 6.577199 3.840113 4.379661 6.282835 8.051313 4.985430 2.489441 1.359500 0.000000 2.804724 4.476143 4.124656 2.156369 3.439483 2.223017 1.091447 3.984129 4.195611 3.479532 2.862417 2.721710 4.021960 0.000000 4.501732 2.834974 4.863115 3.450915 2.178895 3.480660 3.985636 1.092500 4.230214 2.196805 4.693638 6.035905 7.181718 5.076459 0.000000 2.122455 2.122224 7.710363 3.038715 3.034001 5.345454 4.339171 4.342747 1.103345 5.324035 6.768494 7.299359 8.645581 4.780811 4.810070 0.000000 2.122136 2.122089 7.729448 3.049347 3.044622 5.361510 4.352510 4.356197 1.103023 5.340135 6.785721 7.314535 8.661917 4.792723 4.822078 1.841120 0.000000 5.275630 4.680808 2.400648 3.871169 3.400298 2.156152 3.445222 2.183870 5.696062 1.094320 2.634431 4.128638 5.027306 4.365909 2.547768 6.348465 6.365520 0.000000 4.807370 6.302160 3.374666 4.012018 5.090119 2.794524 2.660638 5.205985 6.179388 4.205469 2.246869 1.094929 2.126485 2.002794 6.249483 6.751523 6.763459 4.707562 0.000000 7.288386 8.671897 3.938391 6.433512 7.379158 4.739622 5.048536 7.218138 8.648679 5.973822 3.500591 2.149976 1.095240 4.483894 8.160464 9.210380 9.225233 6.089459 2.481122 0.000000 7.495706 8.377804 2.522777 6.366157 6.989452 4.187262 5.011007 6.480487 8.679234 5.099807 2.696850 2.128096 1.096643 4.843599 7.268726 9.292009 9.310419 4.902458 3.099029 1.882405 0.000000 2.1267395 0.4308134 0.3591145 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 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= 4119 LenP2D= 14460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.89D-04 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 -610.494581460994 -610.465022470700 0.029558990294 -610.618830333729 -0.153807863029 -610.653396374957 -0.034566041228 -610.688617700930 -0.035221325973 -610.691693571229 -0.003075870299 -610.692023156442 -0.000329585213 -610.692053945142 -0.000030788700 -610.692060008961 -0.000006063819 -610.692046166484 0.000013842477 -610.692046112557 0.000000053927 -610.692046359484 -0.000000246928 -610.692046433622 -0.000000074137 -610.692046442147 -0.000000008525 -610.692046442858 -0.000000000712 -610.692046442903 -0.000000000045 -610.692046442922 -0.000000000019 -610.692046442934 -0.000000000012 -610.692046443 18 6.090097775836e+02 -2.899998030433e+03 9.437354400649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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. 1.01444042e+00 -8.84862324e-01 4.47116180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010811193 -0.017864690 -0.002545778 0.018016550 0.003939723 0.001408097 -0.026227290 0.035676754 -0.013009863 -0.046555503 -0.002711006 -0.003013339 -0.021181162 0.034723362 0.004146707 0.001406301 0.003570591 0.003980694 0.006932037 -0.014606229 -0.000344902 -0.001736299 0.014437274 0.001965526 0.068639625 -0.033969795 -0.001931734 -0.001779365 0.009108879 -0.000485060 -0.003063564 -0.026504562 0.009477474 0.015507298 0.006176885 -0.002285726 -0.018690634 -0.007458135 0.000890766 -0.004207498 -0.004715258 -0.000538635 0.004001154 0.004754585 0.001190710 0.002608034 0.000075614 -0.006414438 0.001934309 -0.001868822 0.006430960 -0.005973503 0.000793959 -0.000858917 0.007213487 -0.005057259 0.002758961 -0.005145486 -0.005801375 0.002561433 -0.002509685 0.007299506 -0.003382936 0.068639625 0.015512881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.714388373026 -610.714417902655 -0.000029529629 -610.714418027603 -0.000000124948 -610.714418049147 -0.000000021544 -610.714418104882 -0.000000055735 -610.714418109083 -0.000000004201 -610.714418109125 -0.000000000042 -610.714418109188 -0.000000000063 -610.714418109189 -0.000000000001 -610.714418109 9 6.078788110389e+02 -2.866749731656e+03 9.279382431090e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829566 -18.824881 -18.746582 -10.032041 -9.989875 -9.988055 -9.985743 -9.933021 -9.930257 -9.929705 -9.920624 -9.918766 -9.916607 -1.045336 -0.962225 -0.940569 -0.803618 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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 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 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 1.13241 0.85926 0.95390 0.90919 0.94171 1.12929 1.33540 0.16111 0.37081 0.47308 1.13242 0.85924 0.95548 0.90843 1.03939 1.04332 1.32156 0.26980 0.25570 0.46803 1.13254 0.85916 0.97536 0.86560 1.25881 1.13148 0.97300 0.39453 0.28983 0.36089 1.17437 0.81390 0.77069 0.31845 0.89885 0.81252 0.85485 -0.05461 0.00753 0.21068 1.17441 0.81392 0.77651 0.32142 0.75119 0.96939 0.83420 -0.01370 -0.00609 0.20372 1.17437 0.81390 0.75274 0.46074 0.90005 0.90804 0.79328 -0.11309 -0.30061 0.24296 1.17430 0.81401 0.74477 0.57211 0.89912 0.94869 0.78841 0.10445 0.16088 0.24240 1.17432 0.81413 0.74730 0.54695 0.91663 0.92847 0.79066 0.03361 0.12666 0.24630 1.17463 0.81398 0.77828 0.62229 0.80058 0.66013 1.02985 0.05689 0.05239 0.21337 1.17439 0.81405 0.75351 0.56600 0.92254 0.94480 0.73707 0.09672 0.13053 0.21697 1.17460 0.81377 0.78870 0.38390 0.91087 0.88084 0.68353 0.04784 0.06090 0.18331 1.17443 0.81405 0.76301 0.46213 0.93707 0.90908 0.75763 -0.01813 0.08644 0.26183 1.17450 0.81416 0.76235 0.62875 0.94597 0.96211 0.67626 0.11527 0.21830 0.22734 0.51261 0.24216 0.51010 0.23223 0.51390 0.24371 0.51391 0.24320 0.50771 0.20632 0.51845 0.27127 0.51256 0.26623 0.50620 0.24018 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 C C C C C C C C C C H H H H H H H H -0.266150 -0.253358 -0.241202 0.192759 0.175035 0.367624 -0.449140 -0.325054 -0.202390 -0.356566 0.071736 -0.147533 -0.525019 0.245233 0.257673 0.242386 0.242885 0.285971 0.210279 0.221209 0.253622 0.00000 1.04243450e+00 -9.85453130e-01 -3.68656961e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6496 -2.5048 -0.0937 3.6473 -66.7455 -72.8225 -77.2344 6.1077 -0.1400 -0.2663 5.5220 -0.5550 -4.9669 6.1077 -0.1400 -0.2663 36.2657 14.2772 -16.4615 1.8537 -59.3330 -5.3939 11.0998 0.6805 -4.8294 1.8351 -2637.0047 -640.3647 -89.7268 -7.8765 27.2550 62.8823 -1.8600 37.1006 -0.3753 -607.5800 -523.4461 -137.0877 -5.1762 11.7473 -18.2471 0 -610.7144181 8.091E-9 9.172E-6 4.105444,-0.4126519,-3.6927921,4.5409112,-0.1040798,-0.1979573 C01 [X(C10H8O3)] 1.0424345 -0.9854531 -0.0368657 @ -0.000026656 -0.000008698 0.000012278 0.000000626 -0.000015373 0.000009795 -0.000001335 -0.000011079 0.000004206 0.000029295 -0.000002036 -0.000007525 -0.000006819 -0.000014085 -0.000008401 -0.000000704 -0.000011976 -0.000005899 -0.000012603 0.000010122 0.000003384 -0.000006198 0.000003874 0.000000091 0.000017120 0.000030166 -0.000005698 -0.000000479 0.000004780 0.000004992 0.000008274 0.000016984 0.000001153 -0.000008119 -0.000005190 0.000002234 0.000007653 0.000009678 0.000002916 0.000000942 0.000001089 -0.000002905 0.000002919 -0.000001047 -0.000001541 -0.000002197 -0.000003553 -0.000006920 0.000000085 -0.000007110 -0.000007044 0.000005462 0.000001442 0.000001340 -0.000002861 0.000000729 0.000001891 -0.000001629 0.000000844 0.000000018 -0.000002777 0.000000439 0.000001637 168.10519999999997 AuxInfo=1/0/N:13,12,10,8,7,9,6,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s1;s2s4;;s4s6;s5;s1s2;s6s8;s3s6;s11;s12;s7;s8;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000160188 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,10,8,7,9,6,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s1;s2s4;;s4s6;s5;s1s2;s6s8;s3s6;s11;s12;s7;s8;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2890.inp" -scrdir="/scratch/" chk=000160188-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 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| 0.000027 0.000010 0.022208 0.006544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.948752e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.2182488851 146 344 146 46 46 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,8,7,9,6,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s1;s2s4;;s4s6;s5;s1s2;s6s8;s3s6;s11;s12;s7;s8;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403078 0.000000 6.171416 6.426114 0.000000 1.418378 2.321236 4.820711 0.000000 2.323505 1.409211 5.020270 1.412610 0.000000 3.771195 4.197736 2.409942 2.410975 2.802703 0.000000 2.519151 3.643230 3.721860 1.392212 2.457092 1.433191 0.000000 3.651077 2.520378 4.212422 2.456498 1.399880 2.485276 2.893178 0.000000 1.485708 1.492479 7.059051 2.315070 2.313328 4.671409 3.679507 3.687153 0.000000 4.181397 3.747009 2.798995 2.777664 2.394764 1.424004 2.472869 1.413841 4.651224 0.000000 5.088220 5.699023 1.274514 3.816697 4.301546 1.501398 2.578642 3.822537 6.119516 2.496864 0.000000 5.431764 6.579114 2.407427 4.410216 5.254982 2.591282 3.020182 5.073698 6.692897 3.867806 1.498771 0.000000 6.774826 7.920167 2.843173 5.769323 6.577199 3.840113 4.379662 6.282835 8.051314 4.985430 2.489441 1.359500 0.000000 2.804725 4.476143 4.124656 2.156369 3.439483 2.223017 1.091447 3.984130 4.195612 3.479532 2.862417 2.721710 4.021960 0.000000 4.501732 2.834974 4.863115 3.450915 2.178895 3.480660 3.985635 1.092499 4.230214 2.196805 4.693637 6.035904 7.181718 5.076459 0.000000 2.122455 2.122224 7.710363 3.038715 3.034001 5.345454 4.339171 4.342746 1.103345 5.324035 6.768494 7.299359 8.645582 4.780811 4.810070 0.000000 2.122136 2.122089 7.729448 3.049347 3.044622 5.361510 4.352510 4.356197 1.103023 5.340135 6.785721 7.314535 8.661918 4.792724 4.822079 1.841119 0.000000 5.275630 4.680808 2.400648 3.871168 3.400297 2.156152 3.445222 2.183870 5.696062 1.094320 2.634430 4.128638 5.027306 4.365908 2.547768 6.348464 6.365520 0.000000 4.807370 6.302159 3.374666 4.012017 5.090118 2.794523 2.660638 5.205985 6.179389 4.205469 2.246869 1.094930 2.126485 2.002794 6.249483 6.751522 6.763459 4.707561 0.000000 7.288386 8.671896 3.938391 6.433511 7.379157 4.739622 5.048536 7.218138 8.648679 5.973822 3.500591 2.149976 1.095240 4.483893 8.160463 9.210379 9.225233 6.089459 2.481121 0.000000 7.495706 8.377804 2.522777 6.366157 6.989452 4.187262 5.011008 6.480487 8.679235 5.099807 2.696850 2.128095 1.096642 4.843599 7.268726 9.292009 9.310420 4.902458 3.099029 1.882405 0.000000 C10H8O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,8,7,9,6,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:21OOO1C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s1;s2s4;;s4s6;s5;s1s2;s6s8;s3s6;s11;s12;s7;s8;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1267396 0.4308134 0.3591145 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= 4119 LenP2D= 14460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.89D-04 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 -610.524687100739 -610.455879186172 0.068807914567 -610.647640517122 -0.191761330950 -610.654764834278 -0.007124317156 -610.708473260837 -0.053708426559 -610.713727817548 -0.005254556711 -610.714316122978 -0.000588305430 -610.714362928494 -0.000046805516 -610.714370506577 -0.000007578082 -610.714412832143 -0.000042325567 -610.714412842764 -0.000000010621 -610.714413061069 -0.000000218305 -610.714413123203 -0.000000062133 -610.714413131967 -0.000000008764 -610.714413133879 -0.000000001912 -610.714413133936 -0.000000000057 -610.714413133959 -0.000000000023 -610.714413133961 -0.000000000003 -610.714413134 18 6.078788423643e+02 -2.866749787735e+03 9.279382833515e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 6.97D-15 1.52D-09 XBig12= 7.13D+02 1.85D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 2.31D+02 3.27D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 1.45D+00 1.70D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 1.14D-03 3.74D-03. 51 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 2.33D-07 5.84D-05. 11 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 1.60D-11 4.39D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.95D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.221 -3.948 115.392 0.003 0.013 49.970 431.466 2.706 252.893 0.205 0.085 73.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT743.600S Fri Sep 1 14:47:32 2017 -18.82956 -18.82488 -18.74658 -10.03204 -9.98987 -9.98805 -9.98574 -9.93302 -9.93025 -9.92970 -9.92062 -9.91877 -9.91661 -1.04533 -0.96222 -0.94057 -0.80362 -0.72422 -0.70944 -0.70189 -0.64097 -0.60129 -0.58232 -0.55691 -0.50032 -0.47602 -0.47541 -0.47350 -0.46286 -0.42344 -0.41775 -0.40107 -0.37919 -0.37749 -0.36805 -0.35345 -0.34558 -0.33472 -0.33245 -0.33150 -0.31743 -0.28524 -0.24830 -0.23885 -0.20373 -0.19985 -0.11046 -0.05530 -0.03775 0.01152 0.02924 0.03674 0.05544 0.08933 0.09625 0.10616 0.10741 0.12534 0.14897 0.15956 0.16608 0.16616 0.17332 0.19364 0.20798 0.21976 0.22206 0.22924 0.23302 0.24535 0.25924 0.26655 0.27673 0.29087 0.29419 0.31280 0.31393 0.32687 0.33054 0.33532 0.35407 0.36287 0.36576 0.37541 0.38157 0.39717 0.41305 0.41629 0.43567 0.43821 0.44790 0.46736 0.47328 0.48993 0.50057 0.52291 0.54959 0.56149 0.58379 0.59869 0.63301 0.64909 0.71533 0.72772 0.73805 0.77051 0.77764 0.80117 0.81130 0.82471 0.83253 0.86333 0.89878 0.91712 0.94733 0.95180 0.96871 0.98065 1.02982 1.06049 1.06330 1.11693 1.13151 1.16157 1.16898 1.20833 1.23332 1.27999 1.40546 1.45538 1.66916 1.72963 1.74093 22.23822 22.43393 22.45475 22.50326 22.54523 22.58105 22.66993 22.68053 22.70214 22.76359 41.51326 41.52328 41.55524 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 C C C C C C C C C C H H H H H H H H -0.266168 -0.253373 -0.241197 0.192747 0.175027 0.367729 -0.449184 -0.325051 -0.202350 -0.356554 0.071702 -0.147551 -0.525010 0.245230 0.257671 0.242379 0.242875 0.285967 0.210282 0.221207 0.253620 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 C C C C C C C C C C -0.266168 -0.253373 -0.241197 0.192747 0.175027 0.367729 -0.203954 -0.067380 0.282905 -0.070587 0.071702 0.062731 -0.050183 0.00000 -1.05535612e+00 -9.72248480e-01 6.39354888e-03 2.13221490e+02 -3.94788268e+00 1.15392138e+02 2.70675573e-03 1.30256313e-02 4.99695639e+01 -32.8484 -6.5416 -5.0250 -0.0006 -0.0006 0.0004 3.6678 21.9172 68.6698 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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