Gaussian 09 GINC-KIMIK2068 CBGUSER 000016418 EM64L-G09RevD.01 21-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 76.05290000000001 0 1 AuxInfo=1/0/N:6,4,2,3,5,1/CRV:1.3,2.3,5.3,6.1/rA:14O1CCC3C3C3HHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31631.inp" -scrdir="/scratch/" chk=000016418.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 2 3 3 3 4 4 5 6 6 5 3 4 7 8 5 9 10 6 11 12 13 14 1.2264 1.5256 1.4996 1.0969 1.0974 1.5102 1.0959 1.096 1.3375 1.087 1.1038 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 9 2 2 6 1 1 3 4 4 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 4 7 8 7 8 8 5 9 10 9 10 10 6 11 11 3 12 12 13 14 14 111.2843 109.8998 109.7687 108.6198 110.7885 106.3504 112.5679 110.7074 110.6055 107.4098 107.3442 108.0142 123.9974 117.3596 118.6408 124.7746 120.3556 114.8683 120.4259 121.564 118.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 2 2 9 9 10 10 2 2 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 5 9 10 5 9 10 5 9 10 6 11 6 11 6 11 1 12 1 12 1 12 13 14 13 14 179.8239 -59.9444 59.7474 59.4634 179.6951 -60.6131 -57.1673 63.0643 -177.2439 117.5549 -62.9985 -121.3325 58.1142 -4.8673 174.5794 2.0879 -178.3682 -120.0272 59.5167 124.0303 -56.4258 179.7282 -0.329 0.2881 -179.7691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1345 LenP2D= 5162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 2.91D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00498 0.00704 0.01661 0.02902 0.02957 0.03478 0.04220 0.04626 0.04772 0.05609 0.09131 0.09853 0.12836 0.13370 0.15711 0.15998 0.16007 0.16261 0.21667 0.21958 0.22016 0.23412 0.28929 0.30428 0.33118 0.33360 0.33930 0.34025 0.34041 0.34605 0.35339 0.35524 0.37292 0.60886 0.85258 RFO step: Lambda=-5.01868390D-08. 1 2 0.00106628 0.00000060 0.00000052 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.37004 2.92139 2.86072 2.09451 2.08783 2.86928 2.09923 2.10224 2.56406 2.08330 2.12055 2.07085 2.07350 1.95428 1.88914 1.91209 1.92430 1.92816 1.85273 1.99773 1.93676 1.93865 1.88262 1.87144 1.82738 2.18659 2.02191 2.07468 2.18062 2.10268 1.99987 2.12392 2.12078 2.03848 3.05575 -1.09179 0.93343 0.93106 3.06670 -1.19126 -1.08192 1.05372 3.07894 2.12077 -1.02578 -2.05802 1.07862 -0.01561 3.12103 -0.02666 3.11649 -2.19147 0.95168 2.13210 -1.00793 3.13544 -0.00201 -0.00106 -3.13851 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00007 0.00000 0.00001 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00004 0.00001 0.00010 0.00013 0.00025 -0.00004 0.00003 -0.00001 0.00011 0.00013 0.00004 0.00008 0.00004 0.00008 0.00015 -0.00017 -0.00008 -0.00002 -0.00025 0.00010 -0.00011 0.00013 -0.00016 0.00034 -0.00006 0.00010 -0.00003 0.00003 0.00028 -0.00031 -0.00017 0.00004 0.00012 -0.00097 -0.00090 -0.00049 -0.00083 -0.00076 -0.00035 -0.00094 -0.00087 -0.00046 0.00103 0.00095 0.00104 0.00096 0.00087 0.00079 -0.00087 -0.00077 -0.00094 -0.00083 -0.00131 -0.00120 -0.00028 -0.00026 -0.00020 -0.00018 -0.00004 -0.00007 -0.00004 -0.00002 -0.00005 0.00012 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00004 0.00002 -0.00013 -0.00014 0.00016 0.00002 0.00007 0.00000 0.00019 0.00009 -0.00010 -0.00020 0.00000 0.00000 -0.00004 0.00003 0.00006 0.00000 -0.00006 0.00005 -0.00005 0.00000 0.00090 0.00091 0.00109 0.00078 0.00079 0.00097 0.00083 0.00085 0.00103 0.00089 0.00036 0.00085 0.00032 0.00105 0.00052 -0.00080 -0.00080 -0.00097 -0.00098 -0.00083 -0.00084 -0.00067 0.00004 -0.00012 0.00058 -0.00009 -0.00011 -0.00003 0.00008 0.00008 0.00037 -0.00006 0.00004 -0.00001 0.00008 0.00014 0.00001 0.00004 0.00005 -0.00004 0.00001 -0.00001 -0.00006 0.00006 -0.00025 0.00029 -0.00002 0.00003 -0.00037 0.00034 -0.00006 0.00006 0.00000 0.00009 0.00028 -0.00037 -0.00011 -0.00001 0.00012 -0.00007 0.00002 0.00061 -0.00006 0.00003 0.00062 -0.00011 -0.00002 0.00057 0.00192 0.00131 0.00189 0.00128 0.00192 0.00131 -0.00167 -0.00157 -0.00190 -0.00181 -0.00213 -0.00204 -0.00095 -0.00022 -0.00032 0.00040 2.36995 2.92128 2.86068 2.09458 2.08791 2.86965 2.09917 2.10228 2.56406 2.08338 2.12069 2.07087 2.07354 1.95433 1.88910 1.91210 1.92428 1.92810 1.85279 1.99748 1.93705 1.93863 1.88265 1.87107 1.82772 2.18653 2.02196 2.07468 2.18071 2.10296 1.99951 2.12381 2.12077 2.03859 3.05568 -1.09177 0.93404 0.93100 3.06673 -1.19064 -1.08203 1.05370 3.07951 2.12269 -1.02446 -2.05613 1.07990 -0.01369 3.12234 -0.02833 3.11492 -2.19337 0.94987 2.12997 -1.00997 3.13449 -0.00223 -0.00139 -3.13810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000018 0.002626 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.293734e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 2 3 3 3 4 4 5 6 6 5 3 4 7 8 5 9 10 6 11 12 13 14 1.2542 1.5459 1.5138 1.1084 1.1048 1.5184 1.1109 1.1125 1.3568 1.1024 1.1221 1.0958 1.0972 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 3 4 4 7 2 2 2 5 5 9 2 2 6 1 1 3 4 4 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 4 7 8 7 8 8 5 9 10 9 10 10 6 11 11 3 12 12 13 14 14 111.972 108.24 109.5546 110.254 110.4753 106.1534 114.4612 110.9681 111.0764 107.8663 107.2258 104.701 125.2825 115.8467 118.8702 124.9406 120.475 114.5844 121.6917 121.5118 116.7961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 2 2 9 9 10 10 2 2 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 9 10 5 9 10 5 9 10 6 11 6 11 6 11 1 12 1 12 1 12 13 14 13 175.0818 -62.555 53.4818 53.3456 175.7089 -68.2543 -61.9897 60.3736 176.4104 121.5112 -58.7727 -117.9159 61.8002 -0.8942 178.8219 -1.5274 178.5617 -125.5619 54.5273 122.1605 -57.7504 179.6472 -0.115 -0.061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 76.05290000000001 AuxInfo=1/0/N:6,4,2,3,5,1/CRV:1.3,2.3,5.3,6.1/rA:14O1CCC3C3C3HHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.824139 0.000000 2.428419 1.525583 0.000000 4.310324 1.499603 2.497422 0.000000 1.226351 2.525169 1.510193 3.848949 0.000000 5.215041 2.506173 3.543440 1.337540 4.840945 0.000000 2.789072 1.096859 2.160935 2.121854 2.773071 3.202650 0.000000 2.733246 1.097365 2.159646 2.149683 2.753492 2.639831 1.756415 0.000000 3.098660 2.170456 1.095940 2.758193 2.114753 3.498331 3.075228 2.525091 0.000000 3.118009 2.169237 1.096025 2.755138 2.113960 3.962624 2.509467 3.073276 1.773496 0.000000 4.866720 2.220076 2.867784 1.087024 4.274687 2.089122 2.544000 3.108417 3.209957 2.689315 0.000000 2.022456 3.515765 2.213802 4.703490 1.103756 5.700647 3.794734 3.792616 2.516814 2.496724 5.008671 0.000000 6.252708 3.488904 4.423647 2.105779 5.806324 1.084487 4.101918 3.720309 4.312759 4.672894 2.407858 6.608560 0.000000 5.139539 2.762189 3.833128 2.117372 4.924950 1.084363 3.516838 2.439403 3.689933 4.493979 3.068070 5.821165 1.859165 0.000000 11.8213764 1.5701861 1.4791607 -9.88831 -0.97920 -0.74374 -0.68671 -0.60553 -0.51381 -0.50028 -0.44251 -0.43267 -0.40171 -0.38463 -0.36440 -0.34257 -0.33298 -0.30792 -0.30324 -0.23294 -0.20750 -0.07258 -0.02109 0.09154 0.09585 0.12408 0.12703 0.13452 0.15457 0.16399 0.18658 0.19085 0.20535 0.22154 0.24079 0.27023 0.27522 0.29571 0.30550 0.31196 0.33019 0.34880 0.36899 0.39919 0.40743 0.43266 0.44841 0.50615 0.54617 0.56483 0.59948 0.63420 0.66086 0.72231 0.80278 0.85079 0.87825 0.94061 0.96412 1.00034 1.05866 1.08653 1.11816 1.17263 1.21246 1.31656 1.38105 1.61371 22.37273 22.45602 22.57274 22.65803 22.70070 41.49050 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 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 -18.77128 -9.98996 -9.91218 -9.90362 -9.89908 -9.88831 -0.97920 -0.74374 -0.68671 -0.60553 -0.51381 -0.50028 -0.44251 -0.43267 -0.40171 -0.38463 -0.36440 -0.34257 -0.33298 -0.30792 -0.30324 -0.23294 -0.20750 -0.07258 -0.02109 0.09154 0.09585 0.12408 0.12703 0.13452 0.15457 0.16399 0.18658 0.19085 0.20535 0.22154 0.24079 0.27023 0.27522 0.29571 0.30550 0.31196 0.33019 0.34880 0.36899 0.39919 0.40743 0.43266 0.44841 0.50615 0.54617 0.56483 0.59948 0.63420 0.66086 0.72231 0.80278 0.85079 0.87825 0.94061 0.96412 1.00034 1.05866 1.08653 1.11816 1.17263 1.21246 1.31656 1.38105 1.61371 22.37273 22.45602 22.57274 22.65803 22.70070 41.49050 0.58054 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.12053 0.01956 -0.02366 -0.02412 0.03278 -0.02567 0.01412 0.01373 0.00448 -0.05072 0.00785 -0.02001 0.00798 -0.00059 -0.00484 -0.00080 0.00068 0.00008 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-0.03024 0.07357 -0.00102 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13253 0.85918 0.98013 0.85084 1.32838 1.11148 0.93755 0.41546 0.21825 0.34187 1.17422 0.81426 0.72844 0.63243 0.86983 0.89031 0.93921 0.08207 0.10786 0.21784 1.17424 0.81419 0.73436 0.60077 0.86954 0.90855 0.92298 0.04418 0.14616 0.22858 1.17447 0.81413 0.76242 0.42914 0.90518 0.82210 0.85880 -0.01497 0.16349 0.13233 1.17465 0.81400 0.80154 0.45412 0.94879 0.88623 0.64803 0.12550 0.06054 0.15737 1.17443 0.81426 0.75635 0.56941 0.93275 0.83377 0.86196 0.18358 0.25751 0.21506 0.51286 0.26017 0.51383 0.25654 0.50940 0.23921 0.51099 0.25527 0.52197 0.25442 0.51975 0.30224 0.51826 0.26172 0.51809 0.25265 1.0786 -2.5485 -0.0644 2.7681 -41.4650 -37.3912 -35.2543 5.2067 0.2818 -1.4657 -3.4282 0.6456 2.7825 5.2067 0.2818 -1.4657 8.2970 1.1275 1.2898 -3.0574 -15.8230 -1.7741 -4.6755 1.1952 -0.0039 -4.3059 -855.9049 -128.3565 -73.7229 14.7622 -0.1147 -5.0186 -0.6987 3.1765 0.7099 -172.6948 -154.2865 -29.9756 -7.2828 0.4602 -2.2191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,4,2,3,5,1/CRV:1.3,2.3,5.3,6.1/rA:14O1CCC3C3C3HHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.901840 0.000000 2.461634 1.545935 0.000000 4.396831 1.513825 2.536302 0.000000 1.254174 2.576673 1.518360 3.906481 0.000000 5.389542 2.550596 3.635003 1.356845 4.971283 0.000000 2.752321 1.108364 2.165873 2.163756 2.763961 3.252008 0.000000 2.901921 1.104834 2.180349 2.163894 2.848991 2.685058 1.769322 0.000000 3.175308 2.202957 1.110865 2.829115 2.138781 3.635642 3.099626 2.538365 0.000000 3.151804 2.205536 1.112457 2.761541 2.131525 4.001985 2.575534 3.111503 1.760342 0.000000 4.879757 2.227598 2.860859 1.102435 4.265564 2.121520 2.597338 3.126955 3.235910 2.633643 0.000000 2.063901 3.575579 2.232111 4.763428 1.122146 5.827764 3.821445 3.878453 2.513426 2.524036 5.000687 0.000000 6.425596 3.546828 4.523726 2.145737 5.937465 1.095849 4.172761 3.777724 4.461346 4.711816 2.465053 6.735664 0.000000 5.383409 2.820779 3.958673 2.145062 5.112649 1.097248 3.560951 2.497860 3.862800 4.572591 3.110919 6.005798 1.867881 0.000000 12.1192263 1.4945212 1.4078565 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1343 LenP2D= 5138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 3.01D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -269.989461277164 -270.041875398958 -0.052414121794 -270.099849794229 -0.057974395271 -269.798059504733 0.301790289496 -270.121354708950 -0.323295204217 -270.148024462171 -0.026669753221 -270.148811320020 -0.000786857849 -270.148842162849 -0.000030842829 -270.148842873317 -0.000000710468 -270.148858426723 -0.000015553406 -270.148858311976 0.000000114747 -270.148858468580 -0.000000156604 -270.148858467732 0.000000000848 -270.148858471294 -0.000000003562 -270.148858471424 -0.000000000131 -270.148858471425 0.000000000000 -270.148858471 16 2.691193200673e+02 -1.059577067030e+03 3.053910345794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 402653184 MDV= 398334166 LenX= 398334166 LenY= 398327949 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24339133e-01 -1.00265811e+00 -2.53218517e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013370616 0.039047800 0.004577922 0.005312019 0.001283159 0.001402438 -0.006777281 0.007544585 0.002856739 -0.008863880 0.000941540 0.002933873 0.011019902 -0.027928897 -0.003302600 0.012453395 0.001183568 -0.005892261 -0.005383920 0.002842995 0.005437379 0.000133389 0.003144993 -0.003039165 0.002939086 -0.006660679 -0.005695565 0.001211300 -0.009321122 0.003282352 0.000123154 -0.006720490 0.007374696 -0.007159978 -0.009823411 -0.002377496 0.008390081 -0.001113336 -0.001377433 -0.000026653 0.005579294 -0.006180877 0.039047800 0.009417734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -270.152454545189 -270.152496965334 -0.000042420144 -270.152495537129 0.000001428205 -270.152497414791 -0.000001877662 -270.152528015829 -0.000030601038 -270.152528034166 -0.000000018337 -270.152528034719 -0.000000000553 -270.152528041190 -0.000000006471 -270.152528043163 -0.000000001973 -270.152528043178 -0.000000000015 -270.152528043190 -0.000000000011 -270.152528043 11 2.687595706611e+02 -1.052414461767e+03 3.020329530844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 402653184 MDV= 398334166 LenX= 398334166 LenY= 398327949 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 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 -18.773002 -9.995152 -9.919479 -9.910486 -9.905722 -9.895020 -0.963893 -0.738104 -0.683433 -0.605275 -0.512738 -0.500268 -0.438465 -0.426131 -0.400076 -0.382554 -0.362085 -0.339287 -0.330316 -0.309358 -0.302773 -0.231928 -0.209069 -0.079739 -0.027008 0.087605 0.092104 0.118639 0.123422 0.128414 0.143972 0.159105 0.181266 0.183115 0.201048 0.211886 0.239410 0.267570 0.274015 0.293379 0.304051 0.307807 0.331547 0.345793 0.366296 0.390622 0.397894 0.426705 0.436501 0.500564 0.518496 0.561221 0.586369 0.623495 0.668161 0.716107 0.799048 0.842719 0.863534 0.936111 0.957884 0.989227 1.048714 1.064088 1.104287 1.160711 1.198359 1.303405 1.366409 1.604786 22.363553 22.446091 22.567411 22.645532 22.683742 41.485887 29.117646 15.957095 15.956215 15.957452 15.957646 15.957068 2.682744 1.440442 1.554077 1.496057 1.493890 1.269395 1.066612 1.137643 1.127596 1.906873 1.360407 1.498572 1.590117 1.345296 1.163847 1.231522 2.111573 2.001800 1.322915 1.158789 1.002668 1.263938 1.083268 1.250450 1.166461 1.193206 1.218866 1.243832 1.190322 1.100020 1.264024 1.246987 1.288099 1.648111 1.243348 1.331170 1.315792 1.796423 1.254973 1.985994 1.823921 1.603453 2.387479 2.294072 2.690554 2.311591 2.482426 2.426029 2.312327 2.625287 2.764232 3.059411 2.732060 2.992297 3.035007 2.825783 2.443165 2.599759 2.573392 2.642321 2.649272 2.750166 2.768528 4.927238 57.405483 57.399048 57.401638 57.382485 57.393848 105.848402 2.687595706611D+02 PT270.300S 2017-04-21T11:13:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C H H H H H H H H -0.175653 -0.456468 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-0.00527 -0.00483 0.00100 0.00003 0.00058 0.00005 0.00082 -0.00070 0.00274 -0.00101 0.00645 0.01875 -0.01439 -0.03171 -0.02988 0.01983 -0.04319 0.09970 0.01451 -0.00661 -0.00699 0.09443 -0.11616 0.08007 0.00254 -0.00890 -0.02294 -0.00198 -0.41439 -0.06812 0.30820 -1.04897 -0.22252 -0.03543 -0.12742 -0.05582 -0.81067 -1.01148 -0.02226 0.47558 -0.29911 0.32241 -0.52323 -1.01971 -0.88725 0.80181 0.40306 0.14885 -0.03386 0.10685 0.56354 0.23142 -1.25264 -1.53106 -1.76117 -1.45871 -1.01942 0.46662 0.36282 0.40563 -0.65667 0.02531 0.49553 -0.58185 -0.74818 -0.24088 -1.25172 -0.57303 2.11046 0.91646 1.93069 1.62012 -0.10345 -0.07138 0.05134 0.07020 0.05246 0.03995 0.00034 0.00000 -0.00004 -0.00004 -0.00019 -0.00021 -0.00033 -0.00004 0.03056 0.06387 -0.07020 -0.09018 -0.10490 -0.05015 -0.07532 -0.06454 -0.07891 -0.16058 0.05077 -0.00391 0.07887 -0.14432 -0.00032 0.00118 0.00291 0.00075 0.01937 0.05552 0.01077 -0.06225 0.03883 0.00761 0.04302 0.01294 0.07990 -0.06379 -0.07563 0.07531 0.00582 0.03059 0.10436 -0.04983 0.08944 -0.03664 0.00110 -0.09131 -0.03320 -0.05156 -0.08206 -0.00276 -0.02616 0.01151 0.10682 -0.08009 0.02640 -0.01177 0.00074 0.02792 0.19908 -0.07662 -0.05849 0.27575 0.25672 0.24671 0.52423 -0.33286 0.56767 1.09395 0.03005 0.47632 0.00161 0.01744 -0.01371 -0.00006 0.00249 -0.00736 0.00076 -0.00001 -0.00016 0.00048 -0.00079 0.00173 0.00111 0.00180 -0.00027 0.01385 -0.03198 -0.04368 -0.04637 -0.01074 -0.03760 -0.02461 -0.03518 -0.09227 0.04138 -0.01024 0.06321 -0.12783 -0.00220 0.01321 0.01329 0.00277 -0.05135 0.33586 0.32418 -0.67175 0.18056 -0.07577 0.63008 -0.08403 0.59152 -0.93153 -0.77826 0.75337 0.30980 0.19212 0.97640 -0.33783 1.25017 -0.79976 -0.50447 -0.84172 -0.30757 -0.51762 -0.62013 -0.15683 1.29126 1.58159 1.74113 0.86905 1.00533 -0.33224 -0.27352 0.08282 -0.75727 0.31346 -0.11674 -0.73870 -0.26152 -0.40826 -0.98922 0.75310 -1.28429 -2.50530 -0.98806 -2.13698 0.07082 -0.03024 0.02319 -0.04602 -0.03283 0.08127 -0.00159 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13258 0.85914 0.98197 0.86434 1.32315 1.09456 0.93679 0.42097 0.23475 0.34586 1.17426 0.81428 0.72709 0.64586 0.86079 0.88217 0.93555 0.08350 0.10948 0.21547 1.17429 0.81421 0.73215 0.61925 0.86157 0.89976 0.91482 0.04038 0.15462 0.22504 1.17451 0.81417 0.76212 0.44329 0.89767 0.82084 0.84499 -0.01969 0.15741 0.13429 1.17471 0.81403 0.80080 0.46993 0.93903 0.87142 0.64233 0.12085 0.05867 0.16302 1.17446 0.81430 0.75512 0.58637 0.92611 0.83148 0.84957 0.17565 0.25417 0.22180 0.50715 0.26617 0.51105 0.26417 0.50382 0.24892 0.50402 0.26450 0.51537 0.27367 0.51093 0.31635 0.51304 0.27007 0.51255 0.26617 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C H H H H H H H H -0.194101 -0.448441 -0.436104 -0.029600 -0.054787 -0.589035 0.226679 0.224789 0.247263 0.231473 0.210960 0.172726 0.216892 0.221286 0.00000 4.87065679e-01 -1.00892317e+00 -1.20790609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2380 -2.5644 -0.3070 2.8641 -41.9764 -37.1480 -35.7063 5.5101 0.7858 -1.7717 -3.6995 1.1289 2.5706 5.5101 0.7858 -1.7717 13.4414 0.8083 -0.8584 -3.0102 -16.2575 -4.6148 -4.3659 1.2174 -0.9705 -4.0138 -904.2918 -129.0088 -72.1659 16.8910 10.3895 -7.2406 -2.5854 9.7744 -0.8635 -179.5909 -162.8690 -29.8001 -10.3857 3.1796 -2.8997 0 -270.152528 8.102E-9 3.542E-5 -2.7504795,0.8392941,1.9111854,4.0966448,0.584251,-1.3171921 C01 [X(C5H8O1)] 0.4870657 -1.0089232 -0.1207906 @ 0.000014838 -0.000016246 0.000002115 0.000004280 0.000008764 0.000002082 0.000135679 -0.000041808 -0.000022574 -0.000013083 -0.000006635 -0.000032412 -0.000075874 0.000124108 0.000024901 -0.000017197 -0.000020891 -0.000009678 -0.000003024 0.000005259 0.000018705 -0.000008484 0.000003730 -0.000030095 -0.000016560 -0.000010918 0.000000783 -0.000027690 0.000007818 0.000034396 0.000004535 -0.000015252 0.000018764 0.000005972 -0.000048312 -0.000012780 0.000002721 0.000001120 0.000018629 -0.000006113 0.000009262 -0.000012835 76.05290000000001 AuxInfo=1/0/N:6,4,2,3,5,1/CRV:1.3,2.3,5.3,6.1/rA:14O1CCC3C3C3HHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000016418 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.05290000000001 0 1 AuxInfo=1/0/N:6,4,2,3,5,1/CRV:1.3,2.3,5.3,6.1/rA:14O1CCC3C3C3HHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32106.inp" -scrdir="/scratch/" chk=000016418-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000121 0.000040 0.004613 0.001232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.790701e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 211.4694059210 76 176 76 23 23 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,4,2,3,5,1/CRV:1.3,2.3,5.3,6.1/rA:14O1CCC3C3C3HHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.901840 0.000000 2.461634 1.545935 0.000000 4.396831 1.513826 2.536302 0.000000 1.254174 2.576673 1.518360 3.906481 0.000000 5.389542 2.550596 3.635003 1.356845 4.971283 0.000000 2.752322 1.108364 2.165874 2.163756 2.763962 3.252008 0.000000 2.901922 1.104835 2.180350 2.163895 2.848991 2.685058 1.769322 0.000000 3.175309 2.202957 1.110864 2.829114 2.138781 3.635642 3.099626 2.538366 0.000000 3.151804 2.205535 1.112457 2.761541 2.131525 4.001985 2.575534 3.111503 1.760342 0.000000 4.879758 2.227598 2.860859 1.102435 4.265564 2.121520 2.597339 3.126955 3.235910 2.633642 0.000000 2.063900 3.575579 2.232111 4.763427 1.122146 5.827764 3.821445 3.878453 2.513426 2.524036 5.000687 0.000000 6.425596 3.546828 4.523726 2.145737 5.937464 1.095849 4.172760 3.777724 4.461345 4.711816 2.465052 6.735664 0.000000 5.383409 2.820779 3.958673 2.145062 5.112648 1.097247 3.560951 2.497860 3.862800 4.572591 3.110919 6.005798 1.867881 0.000000 C5H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,4,2,3,5,1/CRV:1.3,2.3,5.3,6.1/rA:14O1CCC3C3C3HHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;;; 12.1192233 1.4945212 1.4078566 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= 1378 NPrTT= 6936 LenC2= 1343 LenP2D= 5138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 3.01D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -269.998632397548 -270.046548048501 -0.047915650953 -270.098820656674 -0.052272608173 -269.820590800711 0.278229855963 -270.129153708418 -0.308562907707 -270.150949813232 -0.021796104814 -270.152522847642 -0.001573034410 -270.152536223533 -0.000013375891 -270.152537644273 -0.000001420741 -270.152522368435 0.000015275838 -270.152521977179 0.000000391256 -270.152522428825 -0.000000451646 -270.152522433183 -0.000000004358 -270.152522436299 -0.000000003116 -270.152522436760 -0.000000000461 -270.152522436761 -0.000000000001 -270.152522437 16 2.687595964261e+02 -1.052414481796e+03 3.020329570126e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217849. IVT= 36946 IEndB= 36946 NGot= 402653184 MDV= 398334038 LenX= 398334038 LenY= 398327821 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5198065. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.71D-15 2.22D-09 XBig12= 9.34D+01 5.14D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.71D-15 2.22D-09 XBig12= 2.98D+01 1.31D+00. 42 vectors produced by pass 2 Test12= 2.71D-15 2.22D-09 XBig12= 7.81D-02 4.52D-02. 42 vectors produced by pass 3 Test12= 2.71D-15 2.22D-09 XBig12= 2.27D-05 6.78D-04. 17 vectors produced by pass 4 Test12= 2.71D-15 2.22D-09 XBig12= 1.16D-09 5.79D-06. 3 vectors produced by pass 5 Test12= 2.71D-15 2.22D-09 XBig12= 5.55D-14 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 188 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.691 0.792 49.901 6.031 2.780 41.625 112.577 -3.367 93.309 19.311 5.641 70.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT149.500S 2017-04-21T11:14:36.000+02:00 -18.77300 -9.99515 -9.91948 -9.91048 -9.90572 -9.89502 -0.96389 -0.73810 -0.68343 -0.60527 -0.51274 -0.50027 -0.43847 -0.42613 -0.40008 -0.38255 -0.36208 -0.33929 -0.33032 -0.30936 -0.30277 -0.23193 -0.20907 -0.07974 -0.02701 0.08761 0.09210 0.11864 0.12342 0.12841 0.14397 0.15910 0.18127 0.18311 0.20105 0.21189 0.23941 0.26758 0.27401 0.29339 0.30405 0.30781 0.33155 0.34579 0.36630 0.39062 0.39790 0.42671 0.43650 0.50056 0.51849 0.56122 0.58637 0.62350 0.66816 0.71610 0.79905 0.84272 0.86353 0.93612 0.95788 0.98923 1.04872 1.06409 1.10429 1.16071 1.19836 1.30340 1.36641 1.60478 22.36355 22.44609 22.56741 22.64554 22.68374 41.48589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C H H H H H H H H -0.194097 -0.448422 -0.436076 -0.029614 -0.054793 -0.589023 0.226674 0.224782 0.247254 0.231463 0.210958 0.172724 0.216893 0.221276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O C C C C C -0.194097 0.003035 0.042641 0.181344 0.117932 -0.150855 0.00000 -4.73958250e-01 1.01325143e+00 -1.35928658e-01 7.46908348e+01 7.92455020e-01 4.99012016e+01 6.03145414e+00 2.78017232e+00 4.16249830e+01 -30.5390 -4.1667 -0.0007 0.0001 0.0004 7.9999 55.4401 81.5383 158.9028 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 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 55.2940 81.5298 158.8834 176.2890 299.3942 411.2806 624.4417 662.8689 665.9232 839.3650 895.9217 939.9457 945.6768 991.0188 1009.7120 1071.5312 1124.2896 1194.1895 1252.4772 1269.0210 1291.4493 1339.8569 1375.0414 1422.8678 1427.4928 1462.0162 1644.5564 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