Gaussian 09 GINC-KIMIK2023 CBGUSER 000007946 EM64L-G09RevD.01 16-Apr-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 120.0624 0 1 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/CRV:6.3,7.1/rA:21OOO1CCCC3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s3;s2;s7;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22654.inp" -scrdir="/scratch/" chk=000007946.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 000007946 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 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 4 7 5 8 7 5 6 10 11 12 13 14 15 9 16 17 18 19 20 21 1.4268 1.3654 1.4237 1.4203 1.2235 1.5234 1.5211 1.097 1.0961 1.0965 1.0932 1.096 1.0956 1.4987 1.0933 1.0944 1.0943 1.093 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 5 6 2 2 2 4 4 11 4 4 4 13 13 14 1 1 3 2 2 2 16 16 17 7 7 7 19 19 20 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 5 6 10 6 10 10 4 11 12 11 12 12 13 14 15 14 15 15 3 9 9 16 17 18 17 18 18 19 20 21 20 21 21 115.6035 111.4432 108.308 108.8661 109.3632 111.4616 108.3848 110.412 108.9416 109.9227 108.7141 110.5663 109.5297 109.1379 112.8147 110.6975 111.8483 105.5054 107.3861 108.275 126.2507 109.6949 124.0544 108.3541 110.5589 110.5378 108.5741 108.5795 110.1703 109.82 109.8104 109.3691 110.6556 108.5753 108.5774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 8 8 8 5 5 5 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 3 3 3 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 4 4 4 7 7 5 5 5 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 6 10 3 9 4 11 12 16 17 18 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 19 20 21 19 20 21 178.9689 -59.6767 61.0376 -0.003 179.9747 -179.1487 59.5572 -59.8463 -179.845 61.2824 -60.9783 60.9631 -178.1363 -57.8302 -58.7762 62.1245 -177.5694 179.5171 -59.5823 60.7238 81.1092 -160.9238 -40.0839 -159.4823 -41.5153 79.3246 -38.9582 79.0089 -160.1512 60.9393 -60.9567 179.9928 -119.0824 119.0216 -0.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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= 3081 NPrTT= 15450 LenC2= 2960 LenP2D= 10452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.87D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00284 0.00406 0.00643 0.01340 0.01411 0.02576 0.03862 0.04805 0.04972 0.05209 0.05565 0.05653 0.06046 0.06290 0.07601 0.08158 0.10023 0.10587 0.11224 0.13593 0.15242 0.15751 0.15926 0.15977 0.16010 0.16015 0.16201 0.16263 0.17226 0.17551 0.19103 0.22115 0.24381 0.24683 0.25806 0.27792 0.30157 0.31536 0.32563 0.33974 0.34063 0.34096 0.34114 0.34145 0.34251 0.34312 0.34329 0.34421 0.34565 0.35059 0.35367 0.40347 0.42128 0.43919 0.57364 0.89592 RFO step: Lambda=-1.59613583D-09. 1 2 0.00059550 0.00000047 0.00000046 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.84631 2.64141 2.76093 2.75801 2.36941 2.88634 2.89746 2.09259 2.10675 2.10145 2.08375 2.08894 2.08073 2.86072 2.08094 2.09986 2.10131 2.08030 2.08924 2.07988 2.03213 1.95588 1.85598 1.90928 1.86566 1.99735 1.90471 1.92526 1.91197 1.92076 1.93122 1.89736 1.90950 1.89260 1.92360 1.91747 1.92271 1.89055 1.92098 1.88792 2.15493 1.92940 2.19873 1.85504 1.94662 1.94876 1.90809 1.90795 1.89662 1.93800 1.90603 1.91444 1.88287 1.93251 1.88890 2.64058 -1.47707 0.60751 -0.03862 3.08687 -3.08605 1.11200 -0.97936 -3.14138 1.06360 -1.06216 1.31883 -2.86489 -0.80100 -0.79102 1.30844 -2.91085 -2.95763 -0.85817 1.20572 1.08511 -3.11614 -1.03801 -3.11795 -1.03602 1.04212 -0.96233 1.11960 -3.08544 0.54060 -1.53355 2.68223 -2.61759 1.59145 -0.47595 -0.00001 -0.00001 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 0.00001 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 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00006 -0.00001 0.00002 0.00009 -0.00013 0.00009 0.00009 0.00008 -0.00002 -0.00016 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00005 0.00006 0.00006 0.00005 0.00007 0.00005 0.00005 0.00007 0.00005 0.00005 0.00006 0.00004 -0.00176 -0.00179 -0.00159 -0.00190 -0.00194 -0.00174 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00005 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00005 -0.00007 -0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00009 -0.00007 0.00000 0.00003 0.00010 -0.00014 0.00009 0.00009 0.00008 -0.00003 -0.00017 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00006 0.00007 0.00006 0.00005 0.00005 0.00005 0.00007 0.00008 0.00008 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00174 -0.00178 -0.00156 -0.00188 -0.00192 -0.00170 2.84628 2.64139 2.76093 2.75802 2.36943 2.88635 2.89747 2.09259 2.10675 2.10146 2.08375 2.08894 2.08073 2.86071 2.08094 2.09986 2.10131 2.08028 2.08927 2.07989 2.03214 1.95588 1.85598 1.90929 1.86567 1.99735 1.90471 1.92524 1.91196 1.92076 1.93123 1.89736 1.90949 1.89260 1.92359 1.91746 1.92271 1.89055 1.92100 1.88792 2.15492 1.92944 2.19869 1.85503 1.94662 1.94876 1.90809 1.90796 1.89663 1.93809 1.90596 1.91444 1.88290 1.93260 1.88877 2.64067 -1.47698 0.60759 -0.03866 3.08670 -3.08605 1.11199 -0.97937 -3.14141 1.06357 -1.06219 1.31889 -2.86482 -0.80094 -0.79097 1.30849 -2.91080 -2.95756 -0.85809 1.20580 1.08511 -3.11614 -1.03801 -3.11794 -1.03601 1.04213 -0.96233 1.11960 -3.08546 0.53886 -1.53533 2.68067 -2.61946 1.58954 -0.47765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.003187 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.050898e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 4 7 5 8 7 5 6 10 11 12 13 14 15 9 16 17 18 19 20 21 1.5062 1.3978 1.461 1.4595 1.2538 1.5274 1.5333 1.1073 1.1148 1.112 1.1027 1.1054 1.1011 1.5138 1.1012 1.1112 1.112 1.1008 1.1056 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 5 5 6 2 2 2 4 4 11 4 4 4 13 13 14 1 1 3 2 2 2 16 16 17 7 7 7 19 19 20 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 5 6 10 6 10 10 4 11 12 11 12 12 13 14 15 14 15 15 3 9 9 16 17 18 17 18 18 19 20 21 20 21 21 116.4327 112.0636 106.3397 109.3936 106.8945 114.4398 109.1318 110.309 109.5478 110.0512 110.6507 108.7106 109.4064 108.4381 110.2142 109.8628 110.1629 108.3204 110.0642 108.1697 123.4684 110.5463 125.9782 106.2858 111.5333 111.6558 109.3252 109.3177 108.6684 111.0392 109.2077 109.6894 107.8806 110.7244 108.2263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 8 8 8 5 5 5 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 3 3 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 4 4 4 7 7 5 5 5 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 5 6 10 3 9 4 11 12 16 17 18 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 19 20 21 19 20 151.2943 -84.6297 34.808 -2.2129 176.8649 -176.8177 63.7126 -56.113 -179.988 60.9398 -60.8571 75.5634 -164.1461 -45.8939 -45.3221 74.9683 -166.7794 -169.4599 -49.1695 69.0828 62.1722 -178.5419 -59.4734 -178.6453 -59.3594 59.7091 -55.1373 64.1486 -176.7829 30.974 -87.866 153.6806 -149.9766 91.1834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 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5.333337 4.213501 2.490857 3.894847 4.325232 0.000000 3.443240 3.144408 4.108768 2.173621 2.827809 1.105420 4.173456 4.378369 5.512653 2.544913 2.766838 3.874877 1.790007 0.000000 2.723480 2.535469 4.037207 2.174195 2.833320 1.101072 3.629744 3.922438 4.622622 3.093073 3.367193 3.767708 1.805911 1.787011 0.000000 4.867149 2.060114 7.074844 4.500831 3.343947 4.749106 6.260786 1.101188 6.873020 5.420902 3.694069 3.662438 5.789500 4.882561 4.166263 0.000000 4.339083 2.134326 6.502119 4.101139 2.716602 4.914082 5.679288 1.111199 6.269923 4.820211 3.136352 2.481896 5.921964 5.152306 4.648521 1.804787 0.000000 4.928253 2.136426 6.859615 4.138129 2.718145 4.589601 6.282083 1.111965 7.185408 4.779975 2.539788 3.047176 5.686835 4.435650 4.399844 1.805329 1.806168 0.000000 2.494158 4.969983 3.299982 3.985185 4.633378 4.838374 2.167970 5.945051 1.100846 4.343303 5.662062 4.287627 4.818899 5.878276 4.863150 6.399332 5.676061 6.818097 0.000000 2.882597 5.510937 2.999519 4.231482 5.283783 4.550202 2.148307 6.725327 1.105581 4.606762 6.259294 5.288873 4.183651 5.640022 4.530728 7.062770 6.723084 7.576200 1.783687 0.000000 3.295468 6.214516 2.665550 4.582517 5.604243 5.301441 2.150760 7.347529 1.100625 4.581006 6.483854 5.353708 4.931659 6.300139 5.586239 7.893917 7.168404 8.100279 1.811286 1.787418 0.000000 3.0799490 0.7822176 0.6933828 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3081 NPrTT= 15450 LenC2= 2945 LenP2D= 10322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.57D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.669102252374 -460.748218633175 -0.079116380801 -460.807209047896 -0.058990414721 -460.429552839707 0.377656208189 -460.870848753906 -0.441295914199 -460.897711345096 -0.026862591190 -460.906270171495 -0.008558826399 -460.906581256727 -0.000311085231 -460.906584776200 -0.000003519473 -460.906561007071 0.000023769128 -460.906561088932 -0.000000081860 -460.906561092203 -0.000000003271 -460.906561103410 -0.000000011207 -460.906561105807 -0.000000002397 -460.906561105971 -0.000000000164 -460.906561105992 -0.000000000021 -460.906561106 16 4.594803858032e+02 -2.050313615818e+03 6.443936982016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22517829. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.78045340e-01 3.66719884e-01 5.10786691e-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 1 1 1 1 1 1 1 1 1 1 1 1 -0.000756043 0.025626847 0.006483054 0.011915793 0.001356730 -0.023657400 0.017483117 -0.040362120 0.005329216 -0.023280782 -0.026694908 -0.005072092 0.012003441 0.005677383 0.005967280 -0.002392287 -0.020028515 -0.007494628 0.009950493 0.039483802 -0.004452891 -0.009248641 0.005764211 -0.005104883 0.007981038 0.001184163 -0.002091141 0.002992438 -0.004198896 0.006130281 -0.002446973 -0.010936459 0.005281180 -0.000067255 0.004821322 0.011841758 0.005407868 0.000721619 0.002193250 -0.007807711 -0.001306168 -0.000812718 -0.004010758 0.004325987 -0.002258715 -0.000197759 0.002202936 -0.005332373 -0.004529638 0.006666507 0.009512536 -0.010039032 -0.006907015 0.004180346 -0.003074033 0.007173941 0.002456729 -0.004174957 0.006700707 -0.002504457 0.004291681 -0.001272074 -0.000594332 0.040362120 0.011438597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.922962498110 -460.922974768368 -0.000012270258 -460.922974650418 0.000000117950 -460.922974781613 -0.000000131196 -460.922974782200 -0.000000000587 -460.922974782304 -0.000000000103 -460.922974782313 -0.000000000009 -460.922974782 7 4.587714086505e+02 -2.022657159757e+03 6.310908165796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22515042. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.796879 -18.763600 -18.754140 -10.024978 -9.961412 -9.949622 -9.938303 -9.903878 -9.883227 -0.999309 -0.936359 -0.920853 -0.725891 -0.674450 -0.639144 -0.599091 -0.551130 -0.491062 -0.447150 -0.431939 -0.421767 -0.414796 -0.406560 -0.388522 -0.370670 -0.367131 -0.360236 -0.343928 -0.336515 -0.320406 -0.312406 -0.286703 -0.268054 -0.249685 -0.221877 -0.205687 -0.039707 0.043647 0.063509 0.088446 0.095446 0.106451 0.124596 0.133394 0.135824 0.149655 0.159483 0.163074 0.168111 0.174128 0.179789 0.188441 0.194872 0.197227 0.208671 0.221642 0.242693 0.253176 0.256125 0.264485 0.283567 0.286956 0.295363 0.319798 0.326826 0.344488 0.359811 0.385549 0.395552 0.407103 0.439369 0.449026 0.492339 0.508471 0.567597 0.604406 0.654946 0.708978 0.717784 0.779196 0.811283 0.836558 0.853146 0.875021 0.882869 0.899783 0.916131 0.966571 1.004254 1.010519 1.014717 1.037267 1.070920 1.079975 1.113041 1.119067 1.133403 1.154485 1.221700 1.247773 1.269214 1.317783 1.640364 1.720973 1.731856 22.369573 22.463757 22.526432 22.603799 22.611126 22.630693 41.514397 41.519356 41.527217 29.115795 29.118376 29.117368 15.958348 15.959519 15.958494 15.958835 15.954983 15.956165 2.475372 2.494653 2.804832 1.589961 1.518895 1.515820 1.541141 1.736367 1.579247 1.358449 1.433779 1.536405 1.337746 1.284811 1.747862 1.176511 1.102590 1.357171 1.413424 1.262616 1.481207 1.528303 1.950079 2.142353 2.305041 2.425250 2.187935 2.267816 1.839923 2.065546 1.344513 1.350071 1.353418 1.310728 1.319804 1.281680 1.114909 1.387927 1.308605 1.106177 1.143858 1.184254 1.368883 1.270523 1.657461 1.496225 1.474335 1.277216 1.387794 1.436379 1.291631 1.393526 1.744437 1.483651 1.422391 1.932698 2.410531 1.932281 1.699039 2.429253 1.963468 1.749926 2.268916 2.833488 2.439490 2.065516 2.638538 2.361579 2.450518 2.748304 2.620003 2.753794 2.756074 2.836755 2.953934 2.990706 2.913072 2.813385 2.993317 2.683323 2.606214 2.711657 2.736789 2.587213 2.635621 2.651926 2.655624 2.625707 2.728913 2.691080 2.899912 2.759605 3.123486 5.137140 5.127545 5.123159 57.405769 57.405250 57.397603 57.392242 57.386623 57.381843 105.848656 105.847755 105.845617 4.587714086505D+02 PT1365.500S 2017-04-16T02:33:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C H H H H H H H H H H H H -0.218775 -0.248084 -0.239585 0.005025 -0.307933 -0.745053 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0.33574 -0.04102 -0.23798 0.03332 -0.56208 -0.19547 -0.23011 -0.05485 -1.51273 -0.13348 -0.21570 0.09943 0.33237 -0.21464 -0.22542 -0.05693 0.18994 2.13677 -0.03203 0.19869 -0.21813 -0.19962 0.39869 -0.16267 -0.18266 -0.14305 -0.15838 0.03201 -0.01120 -0.08304 -0.00269 0.00652 -0.04294 -0.12227 0.00277 -0.00159 -0.01034 -0.02543 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13245 0.85924 0.95425 0.90179 1.01556 1.14733 1.24283 0.18395 0.36541 0.46112 1.13239 0.85940 0.94508 0.91103 1.03033 1.28285 1.09783 0.23479 0.41999 0.36012 1.13254 0.85917 0.97540 0.85792 1.25089 1.10559 1.01992 0.41729 0.27430 0.36648 1.17448 0.81402 0.74879 0.56295 0.83574 0.76105 0.93743 0.02018 0.03370 0.10485 1.17442 0.81416 0.74498 0.62092 0.86372 0.92788 0.79758 0.05825 0.17140 0.09440 1.17421 0.81435 0.72685 0.68798 0.93773 0.90265 0.88225 0.21478 0.19364 0.15942 1.17469 0.81406 0.81447 0.21783 0.79984 0.89192 0.73066 0.05891 0.05047 0.15488 1.17437 0.81434 0.74899 0.65819 0.75843 0.91559 0.95558 0.08347 0.17165 0.21292 1.17417 0.81434 0.72754 0.71335 0.93131 0.88114 0.93238 0.20228 0.16291 0.21534 0.51025 0.25837 0.51189 0.30291 0.51140 0.27914 0.50915 0.25148 0.50804 0.28379 0.50572 0.23683 0.51389 0.25116 0.51224 0.28400 0.51235 0.28871 0.50525 0.24664 0.50227 0.24941 0.50492 0.25222 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 H H H H H H H H H H H H -0.263930 -0.273797 -0.259499 0.006818 -0.267699 -0.693862 0.292284 -0.493522 -0.754755 0.231381 0.185203 0.209455 0.239370 0.208167 0.257450 0.234952 0.203761 0.198932 0.248107 0.248323 0.242860 0.00000 -9.13745259e-01 4.61963119e-01 2.72622826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3225 1.1742 0.6929 2.6931 -51.1962 -52.9828 -54.5592 5.7309 -6.2094 1.0011 1.7165 -0.0700 -1.6465 5.7309 -6.2094 1.0011 -27.1064 2.7180 -4.4614 1.3864 29.0594 -7.0858 3.6387 1.5801 -0.8360 4.5277 -1517.0259 -400.2989 -175.2411 -1.7757 -46.4624 -22.1970 -10.0508 -26.1319 -15.2076 -325.5889 -296.3109 -97.3973 -2.6890 -12.8775 -9.0105 0 -460.9229748 9.415E-9 5.321E-6 1.2761701,-0.0520692,-1.2241009,4.2608184,-4.6165285,0.7442982 C01 [X(C6H12O3)] -0.9137453 0.4619631 0.2726228 @ 0.000002290 -0.000009788 0.000004477 0.000003592 -0.000000097 0.000000281 0.000004072 -0.000012467 -0.000006879 0.000006176 0.000008840 -0.000006102 -0.000001626 0.000000099 -0.000000317 -0.000002523 -0.000000326 -0.000006668 -0.000008653 0.000011771 0.000006621 -0.000004296 0.000004444 0.000005803 -0.000000707 0.000001539 0.000019745 -0.000000247 -0.000004272 -0.000003723 0.000000414 -0.000001801 -0.000000325 0.000002585 -0.000002282 0.000002422 -0.000001821 0.000002267 -0.000004498 -0.000002741 0.000002023 -0.000004896 -0.000002932 0.000004201 -0.000002048 0.000000549 0.000004995 0.000005075 0.000002071 0.000000828 0.000006378 0.000000775 0.000001617 0.000003084 -0.000000088 -0.000002821 -0.000006543 0.000001523 0.000001873 -0.000005437 0.000001588 -0.000010643 -0.000006451 120.0624 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/CRV:6.3,7.1/rA:21OOO1CCCC3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s3;s2;s7;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000007946 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/CRV:6.3,7.1/rA:21OOO1CCCC3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s3;s2;s7;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28534.inp" -scrdir="/scratch/" chk=000007946-Freq.chk nprocshared=12 mem=21GB #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 000007946 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 1 1 1 1 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 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 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 (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| 0.000114 0.000031 0.159218 0.037813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.548098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 471.8719395430 114 264 114 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 120.0624 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/CRV:6.3,7.1/rA:21OOO1CCCC3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s3;s2;s7;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990978 0.000000 2.336429 5.071144 0.000000 1.506204 2.441478 2.776658 0.000000 2.428167 1.461023 4.157111 1.527385 0.000000 2.480583 2.857831 3.327518 1.533272 2.573263 0.000000 1.397773 4.374169 1.253839 2.469166 3.671102 3.205645 0.000000 4.254783 1.459475 6.383184 3.760438 2.422108 4.268094 5.645350 0.000000 2.393889 5.232459 2.468594 3.795288 4.773817 4.464697 1.513826 6.387439 0.000000 2.112887 3.388616 2.405868 1.107349 2.160504 2.180767 2.552469 4.569646 4.019049 0.000000 3.386845 2.119992 4.733808 2.160613 1.114842 2.940445 4.491006 2.718603 5.725968 2.412085 0.000000 2.542491 2.125370 4.287922 2.167547 1.112041 3.508048 3.691445 2.666405 4.609653 2.553001 1.806578 0.000000 2.747020 3.897407 2.831959 2.176048 3.516304 1.102673 2.976064 5.333337 4.213501 2.490857 3.894847 4.325232 0.000000 3.443241 3.144408 4.108769 2.173622 2.827809 1.105421 4.173457 4.378369 5.512654 2.544913 2.766838 3.874877 1.790008 0.000000 2.723480 2.535470 4.037206 2.174195 2.833319 1.101072 3.629745 3.922437 4.622623 3.093072 3.367192 3.767708 1.805911 1.787011 0.000000 4.867150 2.060114 7.074844 4.500832 3.343948 4.749106 6.260787 1.101188 6.873021 5.420903 3.694069 3.662438 5.789501 4.882561 4.166263 0.000000 4.339083 2.134325 6.502119 4.101139 2.716603 4.914082 5.679288 1.111200 6.269922 4.820211 3.136352 2.481896 5.921964 5.152306 4.648521 1.804788 0.000000 4.928254 2.136426 6.859615 4.138130 2.718146 4.589601 6.282084 1.111965 7.185409 4.779975 2.539788 3.047176 5.686835 4.435650 4.399844 1.805329 1.806169 0.000000 2.494158 4.969983 3.299982 3.985184 4.633378 4.838374 2.167970 5.945051 1.100847 4.343304 5.662062 4.287627 4.818899 5.878276 4.863150 6.399332 5.676060 6.818097 0.000000 2.882596 5.510937 2.999519 4.231481 5.283782 4.550202 2.148307 6.725327 1.105581 4.606762 6.259293 5.288873 4.183651 5.640023 4.530728 7.062770 6.723084 7.576200 1.783687 0.000000 3.295468 6.214516 2.665549 4.582516 5.604243 5.301441 2.150760 7.347529 1.100625 4.581006 6.483854 5.353707 4.931659 6.300140 5.586239 7.893917 7.168403 8.100279 1.811287 1.787418 0.000000 C6H12O3 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 0 120.0624 AuxInfo=1/0/N:6,9,8,5,4,7,3,2,1/CRV:6.3,7.1/rA:21OOO1CCCC3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s3;s2;s7;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.0799486 0.7822176 0.6933828 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= 3081 NPrTT= 15450 LenC2= 2945 LenP2D= 10322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.57D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.693959232050 -460.765958450662 -0.071999218612 -460.798157653293 -0.032199202631 -460.503610056696 0.294547596597 -460.900401734269 -0.396791677573 -460.921569159370 -0.021167425101 -460.922868287664 -0.001299128294 -460.922915282834 -0.000046995170 -460.922921762077 -0.000006479243 -460.922981468063 -0.000059705986 -460.922981518008 -0.000000049944 -460.922981537091 -0.000000019084 -460.922981544781 -0.000000007690 -460.922981554504 -0.000000009723 -460.922981554560 -0.000000000056 -460.922981554576 -0.000000000016 -460.922981554576 0.000000000000 -460.922981555 17 4.587713820377e+02 -2.022657093312e+03 6.310907901772e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22515918. IVT= 59824 IEndB= 59824 NGot= 2818572288 MDV= 2797025175 LenX= 2797025175 LenY= 2797011738 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= 6555 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22511634. 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= 6555 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= 4.25D-15 1.52D-09 XBig12= 8.76D+01 4.81D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 3.28D+01 2.13D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 7.42D-02 4.65D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 1.71D-05 4.36D-04. 29 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 8.25D-10 3.39D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 3.31D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.776 -0.366 73.068 -0.916 -3.039 61.824 134.214 11.178 119.473 -7.694 -13.102 100.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT387.800S 2017-04-16T02:33:55.000+02:00 -18.79687 -18.76360 -18.75414 -10.02498 -9.96141 -9.94962 -9.93830 -9.90388 -9.88323 -0.99931 -0.93636 -0.92085 -0.72589 -0.67445 -0.63914 -0.59909 -0.55113 -0.49106 -0.44715 -0.43194 -0.42177 -0.41480 -0.40656 -0.38852 -0.37067 -0.36713 -0.36024 -0.34393 -0.33652 -0.32041 -0.31241 -0.28670 -0.26805 -0.24968 -0.22188 -0.20569 -0.03971 0.04365 0.06351 0.08844 0.09545 0.10645 0.12460 0.13340 0.13583 0.14966 0.15949 0.16308 0.16812 0.17413 0.17979 0.18844 0.19488 0.19722 0.20867 0.22165 0.24270 0.25317 0.25613 0.26449 0.28357 0.28696 0.29537 0.31980 0.32683 0.34449 0.35979 0.38554 0.39556 0.40712 0.43937 0.44903 0.49234 0.50848 0.56758 0.60440 0.65494 0.70897 0.71780 0.77919 0.81128 0.83656 0.85315 0.87502 0.88287 0.89978 0.91612 0.96657 1.00425 1.01052 1.01472 1.03727 1.07092 1.07998 1.11304 1.11906 1.13341 1.15449 1.22170 1.24777 1.26922 1.31778 1.64036 1.72098 1.73185 22.36957 22.46376 22.52643 22.60380 22.61113 22.63069 41.51440 41.51935 41.52721 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 H H H H H H H H H H H H -0.263932 -0.273821 -0.259503 0.006899 -0.267690 -0.693882 0.292267 -0.493463 -0.754717 0.231330 0.185190 0.209447 0.239381 0.208167 0.257454 0.234942 0.203749 0.198914 0.248097 0.248316 0.242855 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.263932 -0.273821 -0.259503 0.238229 0.126947 0.011120 0.292267 0.144141 -0.015448 0.00000 -8.82613818e-01 -5.18261954e-01 -2.74103646e-01 9.37758913e+01 -3.66058050e-01 7.30682513e+01 -9.16446564e-01 -3.03864024e+00 6.18243659e+01 -12.3183 -4.9157 -0.0008 -0.0007 -0.0005 7.5267 16.9382 50.9990 55.1490 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 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 10.9142 50.9925 55.0996 87.2087 114.2351 169.0372 207.4815 218.9919 231.9396 297.7611 318.2142 400.5091 436.8780 559.5441 585.2637 625.7287 767.5121 854.6248 885.7860 931.8941 944.2330 997.8938 1042.9841 1045.1130 1070.6092 1096.2950 1118.6690 1162.9716 1165.4867 1204.3225 1230.8235 1327.7318 1334.1032 1373.7347 1382.8984 1388.7201 1438.2832 1453.3837 1455.2760 1457.2483 1459.0244 1469.3114 1471.0291 1479.7808 1640.6426 2913.0615 2924.9411 2973.8906 2995.2011 3000.0056 3005.4193 3020.9954 3093.3820 3099.1356 3104.1287 3124.9370 3139.1531 1.0401 6.0586 3.0199 2.3324 3.3886 2.8798 1.8789 1.2189 1.8275 2.3105 3.0876 2.8468 2.9115 3.8861 3.6238 3.4834 3.5417 3.4158 3.3898 2.9392 1.6927 1.8034 1.7973 2.5721 2.1467 1.6295 1.3409 1.5690 2.2325 2.8707 1.1781 1.3170 1.6630 1.3224 1.2423 1.2470 1.1468 1.0602 1.0542 1.0668 1.0580 1.0495 1.0574 1.0652 9.5090 1.0533 1.0394 1.1017 1.1023 1.0373 1.0382 1.0845 1.0976 1.0940 1.0969 1.1013 1.1025 0.0001 0.0093 0.0054 0.0105 0.0261 0.0485 0.0477 0.0344 0.0579 0.1207 0.1842 0.2691 0.3274 0.7169 0.7313 0.8036 1.2292 1.4699 1.5671 1.5039 0.8892 1.0581 1.1520 1.6552 1.4497 1.1539 0.9886 1.2503 1.7867 2.4532 1.0515 1.3679 1.7439 1.4703 1.3998 1.4170 1.3977 1.3195 1.3155 1.3347 1.3270 1.3350 1.3482 1.3743 15.0804 5.2663 5.2394 5.7406 5.8263 5.5005 5.5250 5.8317 6.1879 6.1907 6.2274 6.3363 6.4013 0.5062 1.8293 1.6103 9.6358 3.4336 8.1496 1.6250 2.6044 1.6613 3.8957 1.0306 4.4593 6.6271 5.1995 6.9923 0.1806 8.4581 7.8162 25.4638 45.1750 0.6391 69.9782 32.7992 62.9052 92.0406 12.3241 9.7464 2.2355 24.4883 341.4877 7.3396 2.8856 1.4929 11.4268 54.1397 22.0227 0.4228 18.7972 22.3529 14.6337 18.8683 4.5716 11.4935 9.7620 189.4790 48.6810 105.4641 62.9818 61.8611 20.7641 2.7999 21.2370 28.6294 9.7924 29.2261 10.7702 9.8117 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 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