Gaussian 09 GINC-KIMIK2105 CBGUSER 000007470 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18OO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3291.inp" -scrdir="/scratch/" chk=000007470.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 18 10 5 6 9 7 8 10 7 11 8 12 13 14 15 16 17 1.3613 0.981 1.2354 1.3949 1.3948 1.4916 1.3949 1.3948 1.4544 1.3948 1.0868 1.3948 1.0868 1.0869 1.0864 1.0952 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 15 15 16 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 18 6 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 16 17 16 17 17 2 4 4 111.8372 120.0001 120.0344 119.9654 119.9931 119.9924 120.0144 119.9988 120.6753 119.3258 120.0011 120.6491 119.3497 120.0025 121.1337 118.8638 120.0044 122.4228 117.5728 111.1202 111.1723 110.0645 106.9918 108.7151 108.676 122.103 112.4741 125.4229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 8 8 3 3 11 11 3 3 12 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 2 4 7 11 7 11 8 12 8 12 15 16 17 15 16 17 5 13 5 13 6 14 6 14 1 2 1 2 4 13 4 13 4 14 4 14 -0.0156 -179.9545 -0.0047 179.8643 -179.9249 -0.0558 0.0047 -179.8599 179.9249 0.0603 -148.7604 -29.7107 90.7569 31.3194 150.3691 -89.1633 0.0047 -179.9513 179.9407 -0.0154 -0.0047 179.9467 -179.9407 0.0108 179.9434 0.0068 -0.1207 179.9428 0.0 179.9571 -179.8708 0.0862 0.0 -179.9538 179.8664 -0.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2791 LenP2D= 10207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.37D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00876 0.01370 0.01632 0.01916 0.02146 0.02154 0.02156 0.02157 0.02157 0.02157 0.02157 0.02203 0.06014 0.07012 0.07323 0.12607 0.15626 0.16000 0.16000 0.16000 0.16002 0.16066 0.16522 0.22001 0.22675 0.22857 0.24239 0.24971 0.25003 0.29800 0.33584 0.33886 0.34211 0.34264 0.34682 0.35154 0.35181 0.35198 0.36086 0.41947 0.42646 0.42902 0.45919 0.46480 0.46513 0.50534 0.51542 0.84996 RFO step: Lambda=-3.70065938D-07. 1 2 0.00035507 0.00000011 0.00000321 0.00000321 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.65860 1.87960 2.37418 2.68565 2.68480 2.86698 2.68210 2.68123 2.80411 2.65958 2.07195 2.66165 2.07212 2.06936 2.06659 2.08614 2.08600 2.09314 1.89231 2.06535 2.10881 2.10886 2.08653 2.06489 2.13177 2.11200 2.08265 2.08854 2.11436 2.08161 2.08721 2.09549 2.07047 2.11722 2.09262 2.08005 2.11050 1.94774 1.94767 1.93249 1.88971 1.87125 1.87155 2.11522 1.96740 2.20057 -0.00003 3.14143 0.00608 -3.13414 -3.11616 0.02680 -0.00606 3.13413 3.11619 -0.02681 -2.62648 -0.50961 1.57372 0.53495 2.65182 -1.54805 -0.00090 3.13697 -3.13972 -0.00185 0.00093 -3.13691 3.13964 0.00181 3.14026 -0.00147 0.00151 -3.14022 -0.00268 -3.14045 3.13753 -0.00024 0.00262 3.14039 -3.13757 0.00020 0.00028 -0.00010 -0.00025 0.00002 0.00002 0.00006 -0.00001 0.00005 -0.00003 0.00009 -0.00001 0.00011 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00005 -0.00009 0.00003 0.00006 -0.00009 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00025 -0.00035 -0.00010 -0.00014 0.00014 -0.00009 0.00003 -0.00028 0.00014 -0.00012 0.00019 -0.00012 -0.00006 -0.00013 -0.00011 -0.00010 -0.00012 0.00002 0.00006 -0.00004 -0.00002 -0.00018 0.00020 -0.00002 -0.00004 -0.00001 0.00004 -0.00009 0.00000 0.00009 0.00012 0.00017 -0.00029 0.00014 0.00028 -0.00041 0.00019 0.00023 0.00004 -0.00047 0.00000 -0.00002 -0.00021 0.00013 0.00014 0.00016 -0.00015 -0.00007 -0.00013 -0.00017 -0.00022 0.00007 0.00012 0.00016 0.00022 0.00009 -0.00022 -0.00007 -0.00001 -0.00032 -0.00017 0.00007 0.00007 -0.00003 -0.00003 -0.00008 -0.00007 0.00003 0.00004 0.00026 -0.00008 0.00015 -0.00019 0.00000 0.00001 0.00006 0.00006 0.00001 0.00000 -0.00005 -0.00006 0.00052 0.00003 -0.00007 0.00011 0.00015 0.00001 0.00006 0.00007 0.00007 0.00004 0.00007 0.00005 0.00006 0.00010 0.00012 0.00017 0.00016 0.00008 -0.00026 0.00002 -0.00004 0.00002 -0.00005 0.00004 0.00001 -0.00007 0.00018 -0.00011 -0.00002 0.00019 -0.00017 0.00009 0.00022 -0.00032 0.00003 0.00017 -0.00020 -0.00012 -0.00013 0.00007 -0.00003 0.00013 0.00011 0.00016 -0.00036 0.00020 0.00002 -0.00003 -0.00005 -0.00009 0.00000 -0.00005 0.00005 0.00009 0.00000 0.00004 -0.00031 -0.00053 -0.00043 -0.00026 -0.00048 -0.00039 0.00004 0.00001 0.00009 0.00006 -0.00004 -0.00001 -0.00010 -0.00007 0.00004 -0.00001 0.00009 0.00005 0.00001 0.00004 0.00005 0.00008 0.00000 -0.00003 -0.00004 -0.00007 0.00084 -0.00022 -0.00042 0.00001 0.00002 0.00015 -0.00003 0.00010 -0.00021 0.00018 -0.00005 0.00024 -0.00006 0.00004 -0.00001 0.00006 0.00006 -0.00005 -0.00024 0.00007 -0.00008 0.00000 -0.00024 0.00024 -0.00001 -0.00011 0.00017 -0.00007 -0.00012 0.00019 -0.00007 0.00021 0.00039 -0.00061 0.00017 0.00044 -0.00061 0.00007 0.00010 0.00012 -0.00050 0.00012 0.00008 -0.00007 -0.00025 0.00032 0.00018 -0.00018 -0.00012 -0.00022 -0.00017 -0.00027 0.00011 0.00021 0.00017 0.00026 -0.00022 -0.00075 -0.00050 -0.00028 -0.00080 -0.00055 0.00011 0.00008 0.00006 0.00002 -0.00012 -0.00008 -0.00006 -0.00003 0.00029 -0.00009 0.00024 -0.00014 0.00001 0.00004 0.00011 0.00014 0.00001 -0.00003 -0.00009 -0.00013 2.65944 1.87937 2.37376 2.68566 2.68482 2.86713 2.68207 2.68133 2.80390 2.65976 2.07190 2.66189 2.07206 2.06940 2.06658 2.08620 2.08606 2.09309 1.89207 2.06543 2.10873 2.10886 2.08629 2.06513 2.13176 2.11189 2.08282 2.08847 2.11424 2.08180 2.08714 2.09571 2.07086 2.11661 2.09279 2.08049 2.10989 1.94780 1.94777 1.93260 1.88921 1.87138 1.87164 2.11515 1.96715 2.20089 0.00015 3.14126 0.00596 -3.13435 -3.11634 0.02653 -0.00594 3.13434 3.11635 -0.02654 -2.62670 -0.51035 1.57322 0.53467 2.65101 -1.54860 -0.00078 3.13705 -3.13966 -0.00183 0.00081 -3.13699 3.13958 0.00178 3.14055 -0.00156 0.00174 -3.14036 -0.00268 -3.14041 3.13764 -0.00009 0.00262 3.14036 -3.13766 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000052 0.001291 0.000355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.330871e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 18 10 5 6 9 7 8 10 7 11 8 12 13 14 15 16 17 1.4069 0.9946 1.2564 1.4212 1.4207 1.5171 1.4193 1.4188 1.4839 1.4074 1.0964 1.4085 1.0965 1.0951 1.0936 1.1039 1.1039 1.1076 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 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 10 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 15 15 16 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 18 6 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 16 17 16 17 17 2 4 4 108.4212 118.3361 120.8258 120.8287 119.5492 118.3094 122.1412 121.0086 119.3269 119.6645 121.1438 119.2677 119.5885 120.0629 118.6291 121.3076 119.8985 119.1782 120.923 111.597 111.5931 110.7233 108.2722 107.2149 107.2321 121.1932 112.7236 126.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 18 18 6 6 9 9 5 5 9 9 5 5 5 6 6 6 8 8 10 10 7 7 10 10 7 7 8 8 3 3 11 11 3 3 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 10 10 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 2 4 7 11 7 11 8 12 8 12 15 16 17 15 16 17 5 13 5 13 6 14 6 14 1 2 1 2 4 13 4 13 4 14 4 -0.0018 179.9909 0.3486 -179.5728 -178.5429 1.5356 -0.3471 179.5726 178.5445 -1.5358 -150.486 -29.1983 90.1674 30.6502 151.9379 -88.6965 -0.0514 179.7353 -179.8927 -0.1061 0.0533 -179.7315 179.8884 0.1036 179.9234 -0.0843 0.0863 -179.9214 -0.1538 -179.9347 179.7673 -0.0135 0.15 179.931 -179.7694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18OO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.273060 0.000000 4.927890 5.061205 0.000000 2.341341 2.392504 2.789781 0.000000 4.756272 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6PX 6PY 6PZ 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 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 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 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 1.13227 0.85947 0.94860 0.87176 1.06366 1.14729 1.27113 0.26689 0.35508 0.51522 1.13248 0.85921 0.97222 0.84838 1.23200 1.13886 1.02368 0.36404 0.30347 0.37618 1.17440 0.81399 0.76544 0.34322 0.92008 0.93426 0.73690 -0.12782 -0.23736 0.20026 1.17426 0.81395 0.75733 0.39766 0.89713 0.94229 0.81830 -0.06382 -0.21184 0.23498 1.17435 0.81403 0.75221 0.53317 0.93046 0.93649 0.77108 0.09395 0.14596 0.24478 1.17435 0.81402 0.75152 0.53417 0.93158 0.93611 0.77034 0.08913 0.14836 0.24549 1.17437 0.81398 0.75612 0.54215 0.93862 0.95174 0.73326 0.08424 0.14660 0.21322 1.17437 0.81397 0.75606 0.54415 0.94094 0.95176 0.73186 0.03970 0.14827 0.21882 1.17415 0.81430 0.72572 0.71725 0.88286 0.94214 0.93251 0.14021 0.24613 0.23132 1.17454 0.81385 0.80911 0.17405 0.94063 0.80710 0.73932 0.14939 0.10215 0.17275 0.51972 0.23593 0.52010 0.23718 0.51501 0.21217 0.51570 0.20758 0.51336 0.25850 0.51342 0.25848 0.51077 0.24688 0.47678 0.13775 2.1995 -1.5624 0.0561 2.6985 -50.4124 -55.7519 -60.4170 7.4986 0.1498 -0.0094 5.1147 -0.2248 -4.8899 7.4986 0.1498 -0.0094 -21.4123 1.4086 0.8837 6.9395 -30.7031 0.2962 -7.8078 0.9455 -0.6655 -0.0020 -1464.5293 -374.0499 -68.3494 120.9568 0.6859 1.6401 0.0545 3.4557 -0.0147 -339.2003 -283.0415 -85.7654 -0.1283 -2.8390 -3.0076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18OO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.321340 0.000000 5.071879 5.155069 0.000000 2.407068 2.444644 2.850556 0.000000 4.855730 4.312550 1.421184 2.448771 0.000000 4.192303 4.889798 1.420736 2.447295 2.440283 0.000000 3.712213 2.906351 2.461977 1.419306 1.407387 2.820921 0.000000 2.783826 3.712991 2.464184 1.418847 2.824117 1.408487 2.452310 0.000000 6.553825 6.645495 1.517139 4.367484 2.555623 2.555274 3.852550 3.854322 0.000000 1.406868 1.256361 4.333855 1.483870 3.790868 3.822055 2.492756 2.540700 5.850687 0.000000 5.832279 4.975450 2.179068 3.440685 1.096430 3.434894 2.170328 3.920541 2.757702 4.662151 0.000000 4.831308 5.849199 2.178095 3.439233 3.434651 1.096521 3.917436 2.170571 2.756302 4.707809 4.341875 0.000000 4.053232 2.571917 3.460444 2.168630 2.186681 3.915801 1.095057 3.436475 4.740577 2.670102 2.519118 5.012294 0.000000 2.416716 4.013618 3.458123 2.173016 3.917645 2.182399 3.439025 1.093592 4.736224 2.757977 5.014056 2.511941 4.330858 0.000000 6.879014 7.262762 2.180211 4.888837 3.428541 2.723624 4.609630 4.111795 1.103939 6.354600 3.749414 2.517270 5.568964 4.824091 0.000000 7.191381 6.989090 2.180104 4.888976 2.717924 3.432503 4.106524 4.614811 1.103862 6.340478 2.507636 3.755360 4.824280 5.570339 1.789226 0.000000 6.998832 7.095283 2.172062 4.858285 3.086359 3.075517 4.344651 4.338802 1.107642 6.313496 3.198536 3.179087 5.192132 5.176477 1.780259 1.780395 0.000000 0.994640 2.375492 6.014804 3.257479 5.685778 5.181974 4.443694 3.774060 7.510398 1.962896 6.605977 5.822819 4.590488 3.381778 7.860674 8.111580 7.948163 0.000000 3.6551044 0.7675585 0.6369114 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2785 LenP2D= 10136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 8.35D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.304155630321 -459.295583651269 0.008571979052 -459.435130616692 -0.139546965423 -459.434834184720 0.000296431972 -459.512661835828 -0.077827651108 -459.526339968042 -0.013678132214 -459.526686167208 -0.000346199166 -459.526827944744 -0.000141777536 -459.526831646503 -0.000003701759 -459.526805893293 0.000025753210 -459.526805737415 0.000000155878 -459.526806119733 -0.000000382319 -459.526806154341 -0.000000034608 -459.526806157233 -0.000000002892 -459.526806157402 -0.000000000169 -459.526806157464 -0.000000000062 -459.526806157463 0.000000000001 -459.526806157 17 4.579513600995e+02 -2.044723890941e+03 6.414544331077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056018. IVT= 60578 IEndB= 60578 NGot= 2818572288 MDV= 2795483420 LenX= 2795483420 LenY= 2795469523 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.65344973e-01 -6.14681549e-01 2.20884752e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004305399 -0.031769991 0.000030626 -0.020816143 0.028081846 0.000113417 0.016672825 -0.000591971 -0.002006241 -0.003975279 -0.004997868 -0.000017322 -0.006470550 0.009202878 0.000339176 -0.005613326 -0.007746886 0.000360414 0.003273533 0.016554083 0.000645072 0.009148419 -0.018447346 0.000662911 0.007490507 0.000211774 -0.004425449 0.007759259 0.005395105 -0.000363462 0.004391552 0.004322314 -0.000420999 0.004403132 -0.004456057 -0.000420227 -0.007032597 0.002350501 -0.000131437 -0.007820955 -0.000521676 -0.000138115 0.003404232 -0.005505352 -0.000269474 0.003526627 0.005351978 -0.000145978 0.005879677 -0.000214241 0.006167398 -0.009915514 0.002780909 0.000019689 0.031769991 0.008736731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.534535180009 -459.534628280144 -0.000093100134 -459.534605855210 0.000022424933 -459.534631461365 -0.000025606155 -459.534632422995 -0.000000961629 -459.534632499265 -0.000000076270 -459.534632503426 -0.000000004161 -459.534632503745 -0.000000000319 -459.534632503788 -0.000000000043 -459.534632503788 0.000000000000 -459.534632504 10 4.572899784475e+02 -2.026946022550e+03 6.329547021461e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054413. IVT= 60578 IEndB= 60578 NGot= 2818572288 MDV= 2795483420 LenX= 2795483420 LenY= 2795469523 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= 6786 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 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 -18.807603 -18.761662 -10.034987 -9.932680 -9.928764 -9.919037 -9.918514 -9.914908 -9.914832 -9.902773 -1.011996 -0.930742 -0.792978 -0.722259 -0.686445 -0.649683 -0.584520 -0.559361 -0.527099 -0.479283 -0.432736 -0.418053 -0.401447 -0.396669 -0.394475 -0.383527 -0.382530 -0.349860 -0.339256 -0.321474 -0.320752 -0.305259 -0.272939 -0.237843 -0.231554 -0.230885 -0.087930 -0.048082 0.001768 0.041291 0.087140 0.093839 0.100341 0.130371 0.143719 0.144864 0.148847 0.158127 0.161116 0.179164 0.193880 0.206404 0.233971 0.238515 0.238686 0.259514 0.260460 0.285536 0.316836 0.319836 0.333417 0.342929 0.346771 0.355392 0.377548 0.387405 0.390083 0.402030 0.411937 0.422672 0.424729 0.433000 0.437298 0.475796 0.493593 0.519151 0.546026 0.596381 0.620470 0.630370 0.653675 0.656001 0.681317 0.705873 0.738306 0.791779 0.807648 0.831447 0.846832 0.885324 0.923783 0.940510 0.964987 0.980140 1.038433 1.045394 1.073408 1.086334 1.097523 1.180789 1.243541 1.263250 1.336285 1.455804 1.578070 1.721783 22.260679 22.468000 22.554782 22.563994 22.621563 22.650466 22.701412 22.770433 41.461929 41.545871 29.116272 29.117246 15.956962 15.956777 15.954128 15.954525 15.954595 15.954658 15.955034 15.955979 2.504493 2.848064 1.503445 1.579162 1.615982 1.524718 1.762155 1.477233 1.577010 1.374128 1.590609 1.385953 2.183391 1.439497 1.425283 1.194762 0.998472 1.211669 2.107744 1.131399 1.601166 1.427113 2.358054 1.153886 2.452358 1.341069 1.817722 1.375731 1.914659 1.574534 1.109084 1.220888 1.679783 1.158229 1.899018 1.480452 1.426628 1.223152 1.260997 1.411124 0.842876 1.473265 1.812483 1.419265 1.479706 1.086004 1.316990 1.313962 1.313856 1.286253 1.274092 2.217769 1.864010 2.048077 2.178784 1.564422 2.042394 1.569211 2.251545 1.666628 1.841132 1.691478 2.174466 2.029149 1.625444 2.293322 2.693929 2.431846 3.492739 2.520767 1.974623 2.601388 2.181263 2.691056 2.350262 2.626266 2.616688 2.873555 2.643990 3.130131 2.896581 2.946446 2.965289 2.999868 2.975215 2.690408 2.714785 2.687087 2.910656 2.581235 2.726665 2.547245 2.734082 2.929341 4.839522 5.189830 57.411646 57.407693 57.407624 57.407711 57.395448 57.383339 57.397444 57.381690 105.853823 105.841420 4.572899784475D+02 PT361.400S 2017-04-14T22:09:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.431371 -0.250522 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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 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 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 1.13236 0.85938 0.95250 0.89273 1.04169 1.13244 1.27095 0.26544 0.37251 0.52246 1.13254 0.85916 0.97544 0.85736 1.22529 1.12432 1.02413 0.37064 0.30473 0.38202 1.17447 0.81404 0.76353 0.38647 0.90636 0.91989 0.72924 -0.12331 -0.22362 0.20462 1.17433 0.81401 0.75444 0.43796 0.87873 0.93146 0.80874 -0.07600 -0.21557 0.24084 1.17439 0.81406 0.75205 0.54847 0.92148 0.92743 0.76517 0.08531 0.13587 0.24916 1.17439 0.81406 0.75154 0.54879 0.92099 0.92744 0.76545 0.08175 0.13544 0.25021 1.17441 0.81401 0.75604 0.55877 0.93103 0.94177 0.72887 0.08026 0.14020 0.21893 1.17441 0.81401 0.75578 0.55943 0.93119 0.94156 0.72984 0.04817 0.14416 0.22231 1.17419 0.81433 0.72372 0.73168 0.86959 0.93770 0.92648 0.14149 0.25106 0.23150 1.17465 0.81387 0.80778 0.23437 0.92145 0.79282 0.72370 0.14103 0.09665 0.18047 0.51535 0.24828 0.51546 0.24949 0.51060 0.21972 0.51185 0.21539 0.50945 0.26165 0.50952 0.26151 0.50551 0.25327 0.47275 0.14436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.442472 -0.255625 0.448314 0.251066 -0.373397 -0.370044 -0.344282 -0.320863 -0.801749 0.113236 0.236370 0.235049 0.269681 0.272757 0.228898 0.228965 0.241215 0.382882 0.00000 9.62590853e-01 -5.29018285e-01 2.43354989e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4467 -1.3446 0.0619 2.7925 -49.7564 -56.4240 -61.0135 6.6588 0.2031 -0.0292 5.9749 -0.6927 -5.2822 6.6588 0.2031 -0.0292 -16.6936 2.8261 1.3192 9.4947 -28.1600 0.8744 -7.5052 1.3926 -0.7977 0.1356 -1500.1286 -386.4041 -69.5557 115.2545 3.4959 -1.6759 -0.0237 5.7868 -0.0815 -358.2136 -297.3726 -88.0058 -0.6106 -2.5284 -3.2477 0 -459.5346325 7.707E-9 1.032E-4 4.4421845,-0.5150074,-3.9271771,4.9506351,0.151004,-0.0217383 C01 [X(C8H8O2)] 0.9625909 -0.5290183 0.0243355 @ -0.000196333 -0.000266304 0.000013261 0.000130481 -0.000217514 0.000013327 -0.000076643 -0.000005311 0.000000020 -0.000088876 0.000047061 0.000009732 0.000122288 0.000076777 -0.000004210 0.000140198 -0.000081259 -0.000012352 -0.000113590 -0.000121718 0.000005604 -0.000139403 0.000051144 0.000005259 0.000009099 0.000001160 0.000080342 -0.000005677 0.000503562 -0.000042394 -0.000021241 -0.000001681 0.000007195 -0.000024241 0.000002704 0.000008345 0.000050376 0.000046553 -0.000002364 0.000060313 -0.000036461 -0.000000411 0.000024173 0.000004358 -0.000032871 0.000028637 -0.000008747 -0.000037900 -0.000001660 0.000004980 -0.000010363 0.000102101 0.000000696 -0.000000219 128.08440000000002 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18OO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000007470 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18OO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-973.inp" -scrdir="/scratch/" chk=000007470-Freq.chk nprocshared=8 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 000007470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000497 0.000102 0.167690 0.040645 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.377127e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.1667075569 116 272 116 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18OO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.321340 0.000000 5.071878 5.155069 0.000000 2.407067 2.444644 2.850557 0.000000 4.855729 4.312550 1.421183 2.448771 0.000000 4.192302 4.889798 1.420736 2.447295 2.440283 0.000000 3.712212 2.906351 2.461977 1.419307 1.407387 2.820921 0.000000 2.783826 3.712991 2.464183 1.418846 2.824116 1.408486 2.452310 0.000000 6.553825 6.645495 1.517139 4.367484 2.555623 2.555274 3.852550 3.854322 0.000000 1.406867 1.256361 4.333855 1.483870 3.790868 3.822055 2.492756 2.540700 5.850688 0.000000 5.832279 4.975450 2.179068 3.440686 1.096431 3.434895 2.170329 3.920541 2.757702 4.662152 0.000000 4.831308 5.849199 2.178095 3.439233 3.434650 1.096521 3.917436 2.170571 2.756302 4.707810 4.341875 0.000000 4.053231 2.571917 3.460445 2.168630 2.186681 3.915802 1.095058 3.436475 4.740578 2.670103 2.519119 5.012294 0.000000 2.416716 4.013619 3.458123 2.173016 3.917644 2.182398 3.439025 1.093592 4.736223 2.757977 5.014056 2.511941 4.330859 0.000000 6.879013 7.262762 2.180212 4.888837 3.428541 2.723624 4.609630 4.111795 1.103939 6.354601 3.749414 2.517269 5.568965 4.824091 0.000000 7.191380 6.989090 2.180104 4.888976 2.717925 3.432504 4.106524 4.614811 1.103863 6.340479 2.507636 3.755360 4.824280 5.570339 1.789226 0.000000 6.998831 7.095284 2.172062 4.858285 3.086359 3.075517 4.344651 4.338801 1.107641 6.313496 3.198537 3.179087 5.192133 5.176476 1.780260 1.780395 0.000000 0.994641 2.375493 6.014804 3.257479 5.685778 5.181974 4.443694 3.774061 7.510399 1.962896 6.605978 5.822819 4.590489 3.381779 7.860674 8.111580 7.948163 0.000000 C8H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,5,6,7,8,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18OO1C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 3.6551043 0.7675585 0.6369114 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2785 LenP2D= 10136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 8.35D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.320751151955 -459.288850492108 0.031900659847 -459.433605327958 -0.144754835850 -459.441464795165 -0.007859467207 -459.528168020651 -0.086703225485 -459.534081094808 -0.005913074157 -459.534499606587 -0.000418511779 -459.534641899168 -0.000142292582 -459.534647000113 -0.000005100945 -459.534634512876 0.000012487237 -459.534634069862 0.000000443014 -459.534634774018 -0.000000704156 -459.534634752293 0.000000021725 -459.534634789226 -0.000000036933 -459.534634789627 -0.000000000402 -459.534634789685 -0.000000000058 -459.534634789701 -0.000000000016 -459.534634789694 0.000000000007 -459.534634790 18 4.572899695563e+02 -2.026946008694e+03 6.329546967915e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24054605. IVT= 60770 IEndB= 60770 NGot= 2818572288 MDV= 2795483228 LenX= 2795483228 LenY= 2795469331 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24048009. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 3.13D+02 1.43D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 8.57D+01 2.06D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 5.46D-01 1.44D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 3.09D-04 2.30D-03. 36 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 4.95D-08 3.86D-05. 7 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 3.83D-12 2.41D-07. 1 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 1.15D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.373 -1.464 95.098 0.540 -0.003 41.911 255.695 -13.548 211.824 1.055 0.004 61.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT320.300S 2017-04-14T22:10:15.000+02:00 -18.80760 -18.76166 -10.03499 -9.93268 -9.92876 -9.91904 -9.91851 -9.91491 -9.91483 -9.90277 -1.01200 -0.93074 -0.79298 -0.72226 -0.68644 -0.64968 -0.58452 -0.55936 -0.52710 -0.47928 -0.43274 -0.41805 -0.40145 -0.39667 -0.39447 -0.38353 -0.38253 -0.34986 -0.33926 -0.32147 -0.32075 -0.30526 -0.27294 -0.23784 -0.23155 -0.23089 -0.08793 -0.04808 0.00177 0.04129 0.08714 0.09384 0.10034 0.13037 0.14372 0.14486 0.14885 0.15813 0.16112 0.17916 0.19388 0.20641 0.23397 0.23852 0.23869 0.25952 0.26046 0.28553 0.31684 0.31984 0.33342 0.34293 0.34677 0.35539 0.37755 0.38741 0.39008 0.40203 0.41194 0.42267 0.42473 0.43300 0.43730 0.47580 0.49359 0.51915 0.54602 0.59638 0.62047 0.63037 0.65367 0.65600 0.68132 0.70587 0.73831 0.79178 0.80765 0.83145 0.84683 0.88532 0.92378 0.94051 0.96499 0.98014 1.03843 1.04539 1.07341 1.08633 1.09752 1.18079 1.24354 1.26325 1.33628 1.45580 1.57807 1.72178 22.26068 22.46800 22.55478 22.56399 22.62156 22.65047 22.70141 22.77043 41.46193 41.54587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.442467 -0.255624 0.448322 0.251055 -0.373416 -0.370033 -0.344258 -0.320879 -0.801743 0.113233 0.236380 0.235041 0.269680 0.272755 0.228895 0.228964 0.241213 0.382882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.059585 -0.255624 0.448322 0.251055 -0.137036 -0.134992 -0.074578 -0.048124 -0.102671 0.113233 0.00000 9.54245259e-01 -5.43832822e-01 2.68861892e-02 1.40372851e+02 -1.46391150e+00 9.50981544e+01 5.40344136e-01 -3.43534528e-03 4.19107882e+01 -8.3452 -7.2230 0.0010 0.0011 0.0013 10.6868 15.3759 73.6881 101.7574 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 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 13.7615 73.6835 101.7565 180.4994 266.0036 333.0615 340.2414 406.0448 468.5819 485.6082 558.1782 590.3787 633.2619 687.5635 691.1019 742.0566 803.2661 848.1141 861.3963 984.1912 984.7388 995.4335 1004.3783 1025.4040 1047.2296 1122.9906 1152.0308 1195.7919 1223.6699 1307.7324 1322.1211 1377.9159 1396.7676 1412.0413 1469.5304 1472.5178 1503.7418 1577.5070 1622.2631 1641.7301 2977.0892 3059.1562 3090.0565 3128.8480 3131.1549 3160.8747 3175.1436 3530.3565 1.0279 6.7929 4.1859 5.2382 3.9813 3.1334 6.0252 2.8470 2.6236 5.7838 4.9917 1.2163 6.9729 3.7252 4.2299 2.9708 5.4194 1.5752 1.2515 1.3500 1.5265 1.3793 3.7490 2.7175 1.5993 1.2978 1.6834 1.1762 3.0515 1.3282 2.7394 4.9515 1.2224 3.5682 1.1052 1.0566 2.7102 6.4737 6.3194 8.5125 1.0391 1.0942 1.1001 1.0896 1.0896 1.0957 1.0952 1.0641 0.0001 0.0217 0.0255 0.1006 0.1660 0.2048 0.4110 0.2766 0.3394 0.8036 0.9163 0.2498 1.6475 1.0376 1.1903 0.9638 2.0603 0.6676 0.5471 0.7704 0.8721 0.8052 2.2282 1.6835 1.0334 0.9643 1.3163 0.9909 2.6921 1.3383 2.8213 5.5390 1.4051 4.1918 1.4062 1.3498 3.6107 9.4918 9.7986 13.5180 5.4260 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