Gaussian 09 GINC-KIMIK2107 CBGUSER 000146858 EM64L-G09RevD.01 20-Jul-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 140.0505 0 1 AuxInfo=1/0/N:8,7,10,9,6,4,5,2,3,1/CRV:3.3,4.3,7.1,9.1/rA:16OOO1OO1CCCC3C3HHHHHH/rB:;;;;s1;s1s6;s6;s2s3s6;s4s5s8;s7;s7;s8;s8;s2;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24434.inp" -scrdir="/scratch/" chk=000146858.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 000146858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 6 7 9 15 9 10 16 10 7 8 9 11 12 10 13 14 1.4299 1.4334 1.3555 0.981 1.222 1.3577 0.981 1.2219 1.4968 1.4964 1.4657 1.0828 1.083 1.5056 1.0969 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 1 1 7 7 8 1 1 6 6 11 6 6 6 10 10 13 2 2 3 4 4 5 2 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 15 16 8 9 8 9 9 11 12 11 12 12 10 13 14 13 14 14 3 6 6 5 8 8 111.941 111.8929 112.3415 113.2426 117.7091 119.5566 119.2522 117.5574 117.4151 119.3203 118.9639 114.1098 113.2888 110.9417 108.8572 107.7577 107.8244 107.998 124.2658 110.6865 125.0475 123.7561 110.128 126.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 7 7 8 8 6 6 13 13 14 14 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 10 10 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 6 5 8 11 12 11 12 10 13 14 10 13 14 10 13 14 2 3 2 3 2 3 4 5 4 5 4 5 0.0681 179.9541 0.0223 179.9637 5.5828 153.3983 -153.2232 -5.4076 -164.6339 -43.2844 75.4212 -99.4939 21.8556 140.5612 59.3784 -179.2721 -60.5665 -53.9775 125.9074 -119.8794 60.0054 81.642 -98.4731 -178.9731 0.9665 57.904 -122.1563 -58.4408 121.4988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2514 LenP2D= 9250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.75D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00366 0.00764 0.02236 0.02239 0.02454 0.02989 0.03887 0.04155 0.04362 0.04791 0.05620 0.09417 0.12300 0.13478 0.14891 0.16013 0.16184 0.16528 0.18514 0.21372 0.22282 0.24610 0.25090 0.25713 0.26056 0.26707 0.30775 0.32361 0.33884 0.33969 0.34185 0.34716 0.35647 0.35828 0.38369 0.49395 0.51237 0.51474 0.53443 0.94689 0.95896 RFO step: Lambda=-5.06119323D-08. 1 2 3 0.00258960 0.00000413 0.00000000 0.00000319 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.87115 2.84600 2.64183 1.87997 2.35663 2.64267 1.88170 2.36124 2.83212 2.86690 2.86050 2.07236 2.06915 2.86919 2.08845 2.08519 1.91250 1.90885 2.00194 1.95924 2.11276 2.02351 2.06814 2.00722 1.99812 2.06406 2.06654 2.04651 1.94960 1.91265 1.93781 1.90254 1.89490 1.86404 2.14744 1.94078 2.19482 2.13879 1.92991 2.21444 0.03381 -3.12562 -0.00932 -3.14147 0.03541 2.68596 -2.68387 -0.03333 -2.67878 -0.56849 1.48650 -1.48493 0.62536 2.68035 1.22390 -2.94900 -0.89400 -2.16387 0.95930 2.96459 -0.19543 0.23400 -2.92602 -3.10975 0.04179 1.05727 -2.07437 -0.96717 2.18437 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00004 0.00000 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00005 0.00020 0.00005 0.00008 0.00003 -0.00029 0.00004 0.00002 0.00014 -0.00016 0.00027 0.00000 -0.00005 0.00030 0.00003 -0.00003 0.00007 0.00027 0.00008 -0.00001 0.00020 -0.00021 -0.00005 -0.00027 0.00001 -0.00037 -0.00013 0.00052 0.00014 -0.00013 0.00015 -0.00025 -0.00001 0.00008 0.00009 -0.00021 0.00012 0.00017 -0.00014 -0.00003 0.00003 0.00042 0.00018 0.00022 -0.00024 -0.00007 -0.00008 0.00009 -0.00084 -0.00114 -0.00103 -0.00067 -0.00097 -0.00086 -0.00087 -0.00117 -0.00106 -0.00110 -0.00070 -0.00112 -0.00072 -0.00103 -0.00063 0.00306 0.00311 0.00329 0.00334 0.00334 0.00339 0.00003 0.00009 0.00003 -0.00001 -0.00004 0.00002 -0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00013 0.00005 -0.00003 0.00001 -0.00009 0.00000 0.00002 0.00016 0.00005 -0.00018 -0.00009 -0.00024 0.00016 0.00015 -0.00006 -0.00003 0.00000 0.00008 -0.00018 0.00022 -0.00010 -0.00006 0.00011 -0.00005 -0.00004 0.00008 -0.00004 0.00004 -0.00024 0.00015 0.00034 -0.00013 0.00041 -0.00017 0.00037 -0.00071 -0.00096 -0.00103 -0.00062 -0.00087 -0.00094 -0.00052 -0.00077 -0.00084 0.00015 -0.00014 0.00009 -0.00021 -0.00004 -0.00033 0.00178 0.00198 0.00192 0.00212 0.00201 0.00222 -0.00002 0.00030 0.00008 0.00007 -0.00001 -0.00027 0.00002 0.00004 0.00009 -0.00014 0.00028 -0.00002 -0.00003 0.00017 0.00008 -0.00006 0.00008 0.00017 0.00008 0.00001 0.00037 -0.00017 -0.00022 -0.00036 -0.00023 -0.00021 0.00002 0.00046 0.00011 -0.00013 0.00023 -0.00043 0.00021 -0.00002 0.00004 -0.00010 0.00007 0.00013 -0.00006 -0.00007 0.00007 0.00017 0.00032 0.00056 -0.00037 0.00034 -0.00025 0.00046 -0.00154 -0.00210 -0.00206 -0.00129 -0.00184 -0.00180 -0.00139 -0.00194 -0.00190 -0.00095 -0.00084 -0.00103 -0.00093 -0.00107 -0.00096 0.00484 0.00509 0.00522 0.00547 0.00535 0.00560 2.87112 2.84630 2.64191 1.88004 2.35662 2.64240 1.88172 2.36128 2.83221 2.86676 2.86078 2.07234 2.06911 2.86936 2.08853 2.08513 1.91258 1.90902 2.00202 1.95925 2.11313 2.02334 2.06792 2.00686 1.99789 2.06386 2.06656 2.04697 1.94971 1.91252 1.93804 1.90212 1.89511 1.86403 2.14747 1.94068 2.19488 2.13892 1.92985 2.21437 0.03388 -3.12545 -0.00900 -3.14091 0.03505 2.68630 -2.68412 -0.03287 -2.68032 -0.57058 1.48445 -1.48621 0.62353 2.67856 1.22251 -2.95093 -0.89590 -2.16481 0.95845 2.96356 -0.19636 0.23293 -2.92698 -3.10491 0.04688 1.06249 -2.06890 -0.96182 2.18997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000017 0.007610 0.002590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.170112e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 6 7 9 15 9 10 16 10 7 8 9 11 12 10 13 14 1.5193 1.506 1.398 0.9948 1.2471 1.3984 0.9958 1.2495 1.4987 1.5171 1.5137 1.0966 1.0949 1.5183 1.1052 1.1034 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 1 1 7 7 8 1 1 6 6 11 6 6 6 10 10 13 2 2 3 4 4 5 2 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 15 16 8 9 8 9 9 11 12 11 12 12 10 13 14 13 14 14 3 6 6 5 8 8 109.578 109.369 114.7025 112.2564 121.0524 115.9384 118.4957 115.0054 114.4841 118.262 118.4042 117.2562 111.7036 109.5866 111.0282 109.0078 108.5696 106.8019 123.039 111.1985 125.7537 122.5435 110.5757 126.8782 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 16 16 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 7 7 8 8 6 6 13 13 14 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 9 9 10 10 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 6 5 8 11 12 11 12 10 13 14 10 13 14 10 13 14 2 3 2 3 2 3 4 5 4 5 4 1.9373 -179.0849 -0.534 -179.9932 2.0291 153.8942 -153.7746 -1.9095 -153.4827 -32.572 85.1703 -85.08 35.8306 153.5729 70.1243 -168.965 -51.2227 -123.9804 54.9637 169.8585 -11.1974 13.4073 -167.6486 -178.1757 2.3943 60.5774 -118.8526 -55.415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0505 AuxInfo=1/0/N:8,7,10,9,6,4,5,2,3,1/CRV:3.3,4.3,7.1,9.1/rA:16OOO1OO1CCCC3C3HHHHHH/rB:;;;;s1;s1s6;s6;s2s3s6;s4s5s8;s7;s7;s8;s8;s2;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.769219 0.000000 3.425015 2.279391 0.000000 4.768508 4.976970 4.772964 0.000000 4.234281 4.086192 2.942185 2.275949 0.000000 1.429852 2.321468 2.387176 3.687073 2.844075 0.000000 1.433433 3.485104 3.136433 4.611355 3.660043 1.496770 0.000000 2.431160 3.160874 3.390093 2.348827 2.434909 1.496447 2.561765 0.000000 2.418032 1.355455 1.221975 4.350421 3.034387 1.465716 2.559885 2.555635 0.000000 3.759433 3.930459 3.469493 1.357657 1.221921 2.507559 3.470486 1.505627 3.103356 0.000000 2.159454 4.445991 4.015759 4.492746 3.832945 2.236064 1.082777 2.751470 3.496940 3.538125 0.000000 2.158011 3.750226 3.011300 5.459057 4.132151 2.232264 1.082952 3.504275 2.765627 4.221315 1.817463 0.000000 2.596275 4.076027 4.307283 2.573904 3.117485 2.148434 2.639123 1.096857 3.476934 2.115981 2.420877 3.694776 0.000000 2.805028 2.953638 3.811989 2.578937 3.114864 2.121937 3.382788 1.096584 2.828069 2.116645 3.689189 4.305489 1.774510 0.000000 3.684000 0.981017 2.412097 5.635875 4.573843 3.196938 4.295538 4.031182 1.947655 4.595597 5.295354 4.392009 5.000233 3.795918 0.000000 5.622163 5.645686 5.172676 0.980956 2.404726 4.443612 5.327793 3.228770 4.950980 1.949024 5.189029 6.084814 3.486609 3.490426 6.206311 0.000000 1.9718594 1.0290742 0.8747383 -10.04993 -10.04537 -9.98758 -9.96299 -9.93598 -1.05457 -1.04918 -1.03023 -0.96463 -0.96087 -0.74837 -0.67017 -0.62132 -0.59965 -0.54691 -0.49683 -0.46638 -0.45847 -0.43905 -0.42529 -0.42167 -0.40484 -0.39398 -0.37035 -0.36684 -0.34684 -0.34207 -0.29555 -0.28919 -0.28317 -0.26140 -0.24052 -0.22621 -0.06524 -0.05282 0.02137 0.03119 0.04131 0.06771 0.09029 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-0.03810 -0.05292 0.00929 0.00049 -0.00887 -0.00792 0.00252 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13260 0.85899 0.97068 0.95979 1.20988 1.14698 1.01208 0.37285 0.33218 0.24862 1.13229 0.85943 0.95357 0.86682 1.19769 1.14297 1.13528 0.42319 0.33983 0.33236 1.13252 0.85914 0.97926 0.84351 1.07424 1.16162 1.15109 0.36951 0.28869 0.32147 1.13229 0.85944 0.95126 0.86898 1.01105 1.22912 1.23874 0.19607 0.44647 0.46042 1.13250 0.85917 0.97787 0.84109 1.30420 1.05216 1.03746 0.43932 0.27128 0.27655 1.17422 0.81390 0.76955 0.39121 0.86214 0.83804 0.91578 -0.05406 -0.08431 -0.01075 1.17429 0.81418 0.76589 0.61831 0.92389 0.91574 0.79879 0.18475 0.16471 0.07955 1.17416 0.81408 0.73084 0.65833 0.85843 0.92870 0.94342 0.06527 0.19678 0.22151 1.17450 0.81386 0.80973 0.20785 0.77604 0.92006 0.80310 0.17351 0.14034 0.10117 1.17458 0.81403 0.80912 0.19866 0.84542 0.82635 0.79656 0.09338 0.13806 0.13737 0.52012 0.25939 0.51800 0.24017 0.50627 0.22043 0.50644 0.20665 0.47651 0.13439 0.47687 0.13920 -1.5579 0.6670 -0.9523 1.9440 -48.9254 -58.0940 -58.0552 -4.2550 1.0253 11.3200 6.0995 -3.0692 -3.0303 -4.2550 1.0253 11.3200 -36.1563 -4.9573 0.9627 3.7562 -26.6990 3.1795 8.8863 1.0049 -9.0151 8.5812 -733.0803 -441.2680 -247.1209 18.1100 -20.3279 -24.6842 30.8085 -2.8070 4.5844 -228.6397 -206.5355 -105.3371 38.2351 -17.9747 -6.3148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:8,7,10,9,6,4,5,2,3,1/CRV:3.3,4.3,7.1,9.1/rA:16OOO1OO1CCCC3C3HHHHHH/rB:;;;;s1;s1s6;s6;s2s3s6;s4s5s8;s7;s7;s8;s8;s2;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.529476 0.000000 3.050855 2.326080 0.000000 4.918368 4.132660 5.607579 0.000000 4.285230 3.334089 4.042664 2.323120 0.000000 1.519345 2.403358 2.460185 3.741524 2.859184 0.000000 1.506039 3.758712 2.926179 4.628343 3.460732 1.498694 0.000000 2.556666 2.760397 3.773118 2.398610 2.478622 1.517098 2.625505 0.000000 2.518308 1.397998 1.247076 4.467151 3.223820 1.513711 2.553818 2.604639 0.000000 3.839675 3.158904 4.290696 1.398442 1.249513 2.512068 3.385206 1.518310 3.213715 0.000000 2.206141 4.580479 3.978430 4.478113 3.534309 2.237222 1.096647 2.820612 3.511077 3.401478 0.000000 2.198616 4.071841 2.590141 5.479906 3.941034 2.237452 1.094946 3.566050 2.711308 4.150358 1.871195 0.000000 2.632532 3.820536 4.600942 2.660351 3.163183 2.155710 2.764762 1.105160 3.519068 2.149340 2.596566 3.838216 0.000000 3.036263 2.522713 4.074834 2.613177 3.187338 2.172677 3.506107 1.103436 2.838785 2.142404 3.831846 4.393679 1.773121 0.000000 4.303995 0.994838 2.413931 4.951924 3.997430 3.272333 4.503548 3.748974 1.968801 4.010826 5.396516 4.627207 4.813503 3.480302 0.000000 5.738672 4.689839 6.120842 0.995754 2.403567 4.471600 5.267776 3.269796 5.060980 1.967439 5.076970 6.022767 3.571233 3.534357 5.403701 0.000000 1.9909634 0.9950332 0.8284914 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2515 LenP2D= 9239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.82D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -569.271972194207 -569.341630133205 -0.069657938997 -569.388853088467 -0.047222955262 -568.965209207867 0.423643880600 -569.500808249762 -0.535599041895 -569.520212552933 -0.019404303171 -569.532330924073 -0.012118371140 -569.532581282861 -0.000250358788 -569.532628698103 -0.000047415243 -569.532635540453 -0.000006842350 -569.532636217322 -0.000000676868 -569.532636095558 0.000000121764 -569.532636310456 -0.000000214898 -569.532636325888 -0.000000015432 -569.532636332425 -0.000000006537 -569.532636332538 -0.000000000113 -569.532636332552 -0.000000000014 -569.532636332563 -0.000000000010 -569.532636333 18 5.680562069121e+02 -2.440292762493e+03 7.517681967585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21034059. IVT= 57782 IEndB= 57782 NGot= 2818572288 MDV= 2798489551 LenX= 2798489551 LenY= 2798476566 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.12942938e-01 2.62423209e-01 -3.74662924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 0.040651284 0.039163080 -0.038688780 0.006713529 0.005605649 -0.030084647 0.004559016 -0.032012405 0.027093010 -0.020426046 0.014671693 -0.018813087 0.000004205 -0.029039239 0.029447963 -0.022779544 0.011472660 0.013668156 -0.009650048 -0.013629154 0.031234692 -0.008519533 -0.006551933 -0.007747752 -0.004002838 0.000297642 0.002811638 0.015511516 0.015444405 -0.010495390 -0.006831860 0.007903444 0.001441269 0.008308851 -0.003095355 0.004629837 0.001541620 0.005151930 -0.001863232 -0.001552884 0.002648632 -0.007305122 0.004609598 -0.010873371 -0.000186610 -0.008136868 -0.007157679 0.004858056 0.040651284 0.016837980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -569.558339470695 -569.558384547756 -0.000045077061 -569.558384314583 0.000000233172 -569.558384831573 -0.000000516989 -569.558384949818 -0.000000118245 -569.558384975399 -0.000000025582 -569.558384976029 -0.000000000630 -569.558384976096 -0.000000000067 -569.558384976101 -0.000000000005 -569.558384976096 0.000000000005 -569.558384976 10 5.671952044060e+02 -2.418949563859e+03 7.416438735613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21032906. IVT= 57782 IEndB= 57782 NGot= 2818572288 MDV= 2798489551 LenX= 2798489551 LenY= 2798476566 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= 6328 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 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 -18.829860 -18.826834 -18.800351 -18.784683 -18.783926 -10.057908 -10.056638 -9.998742 -9.968438 -9.942742 -1.037313 -1.033728 -0.989071 -0.955518 -0.954195 -0.745047 -0.661728 -0.621191 -0.584548 -0.541138 -0.485743 -0.465508 -0.448248 -0.431754 -0.425318 -0.421880 -0.409207 -0.389511 -0.363874 -0.358743 -0.351309 -0.346579 -0.301977 -0.291921 -0.288729 -0.257904 -0.251707 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13278 0.85885 0.98235 0.97600 1.20117 1.08712 1.00413 0.40465 0.35421 0.27720 1.13236 0.85938 0.95363 0.88865 1.22526 1.07231 1.14976 0.46050 0.29204 0.39014 1.13255 0.85912 0.98039 0.85075 1.03847 1.20890 1.12330 0.26985 0.39285 0.35806 1.13237 0.85937 0.95483 0.89088 1.00762 1.21772 1.21863 0.22431 0.45002 0.45271 1.13255 0.85914 0.97814 0.85421 1.28794 1.04673 1.03835 0.45172 0.30159 0.27802 1.17439 0.81394 0.76374 0.45684 0.84337 0.79579 0.91454 -0.02599 -0.02896 -0.04232 1.17441 0.81416 0.76681 0.64534 0.90334 0.87522 0.81480 0.17071 0.16470 0.07745 1.17419 0.81413 0.72584 0.69587 0.84606 0.92645 0.94075 0.07221 0.17643 0.19583 1.17465 0.81391 0.81233 0.21258 0.81206 0.85995 0.76228 0.12816 0.13353 0.11734 1.17470 0.81403 0.81185 0.23220 0.82823 0.79923 0.78845 0.08914 0.14439 0.12281 0.51273 0.26096 0.50819 0.23204 0.50164 0.22553 0.50099 0.20668 0.47024 0.13809 0.47172 0.14570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O C C C C C H H H H H H -0.278464 -0.424039 -0.214243 -0.408466 -0.228403 0.334660 -0.406942 -0.567763 0.173199 0.194966 0.226305 0.259775 0.272832 0.292331 0.391672 0.382580 0.00000 -1.11329210e+00 -1.02159192e-01 -3.51919890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8297 -0.2597 -0.8945 2.9791 -58.4644 -55.2357 -56.2569 -2.5723 -1.5826 8.3733 -1.8120 1.4167 0.3954 -2.5723 -1.5826 8.3733 -70.5814 -33.7505 5.1681 -5.7626 -18.4542 -4.3917 9.0465 -1.5091 -7.0495 5.0625 -877.5934 -406.5003 -261.2399 57.3568 -75.6934 -41.0046 -1.4438 -52.9548 -25.7788 -255.6277 -221.4044 -100.6086 22.0814 -31.5410 -3.2985 0 -569.558385 5.833E-9 3.301E-5 -1.3472121,1.0532603,0.2939517,-1.9124119,-1.1765964,6.2253605 C01 [X(C5H6O5)] -1.1132921 -0.1021592 -0.3519199 @ 0.000013209 0.000022192 -0.000023864 0.000007567 0.000018777 0.000001242 0.000005532 0.000016864 0.000008120 0.000058624 -0.000024262 0.000009270 0.000008496 -0.000017382 0.000036532 -0.000047035 0.000082697 0.000051564 -0.000000828 -0.000015568 0.000029458 0.000053027 -0.000087948 -0.000031414 -0.000021654 -0.000076113 0.000001952 -0.000063649 0.000047837 -0.000062594 -0.000009895 0.000013046 -0.000021010 0.000004641 0.000010510 -0.000009164 -0.000025564 0.000002289 0.000009284 0.000009165 0.000032070 -0.000007824 0.000010033 -0.000018213 0.000014770 -0.000001667 -0.000006797 -0.000006322 140.0505 AuxInfo=1/0/N:8,7,10,9,6,4,5,2,3,1/CRV:3.3,4.3,7.1,9.1/rA:16OOO1OO1CCCC3C3HHHHHH/rB:;;;;s1;s1s6;s6;s2s3s6;s4s5s8;s7;s7;s8;s8;s2;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000146858 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.0505 0 1 AuxInfo=1/0/N:8,7,10,9,6,4,5,2,3,1/CRV:3.3,4.3,7.1,9.1/rA:16OOO1OO1CCCC3C3HHHHHH/rB:;;;;s1;s1s6;s6;s2s3s6;s4s5s8;s7;s7;s8;s8;s2;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12277.inp" -scrdir="/scratch/" chk=000146858-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 000146858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000152 0.000047 0.011283 0.004563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.623480e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.5521265290 112 264 112 38 38 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:8,7,10,9,6,4,5,2,3,1/CRV:3.3,4.3,7.1,9.1/rA:16OOO1OO1CCCC3C3HHHHHH/rB:;;;;s1;s1s6;s6;s2s3s6;s4s5s8;s7;s7;s8;s8;s2;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.529476 0.000000 3.050856 2.326080 0.000000 4.918368 4.132660 5.607578 0.000000 4.285230 3.334089 4.042664 2.323119 0.000000 1.519345 2.403358 2.460186 3.741524 2.859184 0.000000 1.506039 3.758712 2.926179 4.628343 3.460733 1.498693 0.000000 2.556667 2.760396 3.773118 2.398609 2.478621 1.517098 2.625506 0.000000 2.518309 1.397997 1.247076 4.467151 3.223820 1.513712 2.553819 2.604639 0.000000 3.839676 3.158904 4.290696 1.398442 1.249512 2.512068 3.385206 1.518309 3.213715 0.000000 2.206142 4.580479 3.978430 4.478112 3.534309 2.237222 1.096647 2.820612 3.511077 3.401478 0.000000 2.198615 4.071841 2.590141 5.479906 3.941034 2.237451 1.094946 3.566050 2.711309 4.150358 1.871195 0.000000 2.632532 3.820536 4.600942 2.660351 3.163183 2.155710 2.764762 1.105160 3.519069 2.149341 2.596566 3.838216 0.000000 3.036264 2.522714 4.074835 2.613177 3.187338 2.172678 3.506107 1.103436 2.838786 2.142404 3.831846 4.393679 1.773121 0.000000 4.303995 0.994838 2.413931 4.951924 3.997430 3.272333 4.503548 3.748974 1.968800 4.010826 5.396516 4.627207 4.813503 3.480302 0.000000 5.738673 4.689839 6.120842 0.995755 2.403567 4.471600 5.267777 3.269795 5.060980 1.967439 5.076970 6.022767 3.571233 3.534357 5.403701 0.000000 C5H6O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:8,7,10,9,6,4,5,2,3,1/CRV:3.3,4.3,7.1,9.1/rA:16OOO1OO1CCCC3C3HHHHHH/rB:;;;;s1;s1s6;s6;s2s3s6;s4s5s8;s7;s7;s8;s8;s2;s4;/rC:;;;;;;;;;;;;;;;; 1.9909634 0.9950332 0.8284913 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= 2628 NPrTT= 13758 LenC2= 2515 LenP2D= 9239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.82D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -569.302144626343 -569.367244439832 -0.065099813490 -569.418366073606 -0.051121633773 -568.930962505542 0.487403568064 -569.519958099475 -0.588995593933 -569.546469714810 -0.026511615335 -569.558139939671 -0.011670224861 -569.558292734649 -0.000152794979 -569.558337215820 -0.000044481171 -569.558344269004 -0.000007053184 -569.558396311076 -0.000052042073 -569.558396114745 0.000000196331 -569.558396396468 -0.000000281723 -569.558396408367 -0.000000011898 -569.558396414441 -0.000000006074 -569.558396414647 -0.000000000206 -569.558396414665 -0.000000000018 -569.558396414676 -0.000000000011 -569.558396415 18 5.671951800245e+02 -2.418949520842e+03 7.416438178741e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21033090. IVT= 57966 IEndB= 57966 NGot= 2818572288 MDV= 2798489367 LenX= 2798489367 LenY= 2798476382 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818572012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21024309. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.51D-15 1.96D-09 XBig12= 8.65D+01 3.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.51D-15 1.96D-09 XBig12= 6.86D+01 2.45D+00. 48 vectors produced by pass 2 Test12= 5.51D-15 1.96D-09 XBig12= 1.72D-01 5.44D-02. 48 vectors produced by pass 3 Test12= 5.51D-15 1.96D-09 XBig12= 1.48D-04 1.78D-03. 35 vectors produced by pass 4 Test12= 5.51D-15 1.96D-09 XBig12= 2.06D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 5.51D-15 1.96D-09 XBig12= 2.40D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.96D-09 XBig12= 1.36D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 234 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.782 2.746 66.708 -7.819 -0.764 59.083 123.561 7.444 108.898 -28.080 6.842 125.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT273.600S 2017-07-20T13:12:46.000+02:00 -18.82986 -18.82684 -18.80035 -18.78469 -18.78393 -10.05791 -10.05665 -9.99875 -9.96843 -9.94274 -1.03732 -1.03373 -0.98907 -0.95552 -0.95420 -0.74505 -0.66173 -0.62119 -0.58455 -0.54114 -0.48574 -0.46551 -0.44825 -0.43175 -0.42532 -0.42188 -0.40921 -0.38951 -0.36387 -0.35874 -0.35131 -0.34658 -0.30198 -0.29192 -0.28873 -0.25791 -0.25171 -0.23497 -0.08497 -0.06779 0.01268 0.02343 0.02544 0.05525 0.09024 0.09805 0.11225 0.12179 0.14283 0.15880 0.17377 0.18848 0.20450 0.21005 0.22833 0.25766 0.26886 0.28912 0.29806 0.32427 0.34188 0.35816 0.37682 0.38433 0.39911 0.40296 0.44030 0.44909 0.47394 0.48049 0.50627 0.51440 0.59120 0.60095 0.60521 0.65704 0.66681 0.70880 0.73635 0.74961 0.77061 0.79060 0.80511 0.82469 0.86007 0.87054 0.88406 0.92118 0.92783 0.94993 0.98451 1.01770 1.06318 1.12295 1.14939 1.18523 1.39592 1.53893 1.54606 1.63648 1.68213 1.72431 22.29005 22.40284 22.49683 22.57735 22.62992 41.43084 41.43667 41.48461 41.51408 41.53444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O C C C C C H H H H H H -0.278476 -0.424019 -0.214219 -0.408472 -0.228396 0.334787 -0.406974 -0.567750 0.173098 0.194938 0.226308 0.259769 0.272818 0.292326 0.391675 0.382586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O O C C C C C -0.278476 -0.032343 -0.214219 -0.025886 -0.228396 0.334787 0.079103 -0.002606 0.173098 0.194938 0.00000 1.15268436e+00 1.49225025e-01 -1.50525435e-01 7.27824222e+01 2.74582825e+00 6.67084365e+01 -7.81884199e+00 -7.64066661e-01 5.90829342e+01 -7.4894 -0.0008 -0.0003 0.0009 4.2582 7.9802 34.6231 55.9891 71.1265 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 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 34.5257 55.9109 71.1259 120.7102 235.4293 265.0380 325.1209 338.1135 371.9910 441.7821 500.0038 549.3488 586.4024 608.1585 640.3227 687.7509 720.4818 776.4763 824.9788 880.9835 914.7555 959.6741 1036.3651 1054.2664 1067.2152 1129.5251 1152.5095 1215.9380 1258.2040 1327.7514 1357.8631 1370.3522 1433.6751 1466.1752 1665.8745 1668.1291 3027.0854 3078.6056 3087.3843 3195.7987 3517.3638 3528.7684 10.9575 5.7581 8.1069 6.1997 5.4351 3.9596 3.5025 4.8689 6.2408 3.7377 2.0368 3.8746 2.6300 1.7599 1.3971 4.3293 4.4013 8.0905 4.7042 4.1603 1.3679 2.5940 2.8097 1.6504 1.7457 1.3228 1.3811 1.5101 1.6448 2.8747 2.5932 3.2353 1.1304 1.1980 8.5114 9.4010 1.0618 1.0540 1.0988 1.1193 1.0640 1.0643 0.0077 0.0106 0.0242 0.0532 0.1775 0.1639 0.2181 0.3280 0.5088 0.4298 0.3000 0.6889 0.5328 0.3835 0.3375 1.2065 1.3461 2.8740 1.8863 1.9024 0.6744 1.4076 1.7780 1.0808 1.1715 0.9943 1.0809 1.3155 1.5341 2.9859 2.8171 3.5795 1.3689 1.5174 13.9167 15.4129 5.7326 5.8859 6.1709 6.7353 7.7561 7.8084 0.9275 0.6471 2.0410 4.3998 0.8960 6.0447 3.4360 4.6062 2.9093 11.2985 33.2602 53.2413 65.9049 81.3481 113.9896 53.1939 36.1245 11.6852 19.5720 5.9018 14.7026 35.6130 214.2624 95.2486 181.6466 59.0428 6.2434 6.2251 3.4670 12.5818 100.6191 31.8636 49.3225 3.0997 150.9318 237.1983 4.1569 17.4013 0.5783 6.5799 28.3559 39.4412 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.02 -0.05 0.15 0.19 0.03 0.12 -0.16 0.03 -0.32 -0.08 0.38 -0.22 0.11 -0.43 0.17 -0.02 0.01 0.03 -0.01 0.09 0.14 -0.02 -0.04 0.03 -0.02 0.02 -0.09 0.01 -0.06 0.01 0.00 0.13 0.23 0.00 0.16 0.12 -0.06 -0.07 0.08 0.00 -0.09 0.00 0.19 0.04 0.05 -0.05 0.32 -0.21 -0.08 0.03 -0.10 0.11 -0.13 -0.10 0.22 0.09 0.16 -0.07 0.28 -0.03 -0.09 0.03 0.01 -0.01 -0.10 0.02 -0.17 -0.09 -0.07 0.01 -0.18 0.08 0.12 -0.03 0.04 -0.05 0.04 0.02 -0.27 -0.17 -0.07 -0.19 -0.05 -0.10 0.05 -0.21 0.29 0.03 -0.35 -0.02 0.20 -0.09 -0.10 -0.12 0.40 -0.06 -0.04 -0.02 -0.02 0.30 0.01 0.38 -0.12 -0.07 -0.19 -0.02 -0.06 -0.06 -0.03 0.33 -0.17 -0.02 -0.07 0.02 -0.10 -0.07 -0.01 -0.02 -0.11 0.04 0.03 -0.04 0.05 -0.02 0.08 -0.07 -0.13 -0.10 0.00 -0.11 -0.05 -0.03 0.02 -0.14 0.19 -0.04 -0.26 -0.05 0.36 0.03 0.43 -0.02 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