Gaussian 09 GINC-KIMIK2123 CBGUSER 000077596 EM64L-G09RevD.01 18-Jun-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 92.0523 0 1 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.2,2.2/rA:15OOCCCC2C2HHHHHHHH/rB:;s1;s2s3;s1;s5;s6;s3;s3;s4;s4;s5;s5;s2;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12969.inp" -scrdir="/scratch/" chk=000077596.chk nprocshared=8 mem=31GB #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 000077596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 3 4 4 5 5 5 6 7 3 5 4 14 4 8 9 10 11 6 12 13 7 15 1.4224 1.4208 1.4224 0.9724 1.5167 1.0968 1.0968 1.095 1.0946 1.4633 1.0962 1.0961 1.2004 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 8 2 2 2 3 3 10 1 1 1 6 6 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 14 4 8 9 8 9 9 3 10 11 10 11 11 6 12 13 12 13 13 111.4871 107.5352 109.0431 109.9992 110.2823 110.0339 109.8188 107.6523 109.0461 109.2689 108.8211 111.4142 110.8585 107.3787 110.4972 109.4201 109.4144 109.5674 109.5953 108.3107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 5 6 5 6 6 7 6 7 7 15 7 15 10 10 10 10 -1 -1 -2 -2 180.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9879 180.0229 180.0057 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 5 5 5 3 3 3 14 14 14 1 1 1 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 8 9 6 12 13 3 10 11 2 10 11 2 10 11 2 10 11 179.0331 -60.2169 58.3728 179.9991 -59.2761 59.2434 -61.1774 60.8187 177.7832 179.1221 58.4319 -61.0909 58.3934 -62.2967 178.1805 -59.9339 179.376 59.8532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1638 LenP2D= 6071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.84D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00596 0.01395 0.01416 0.01657 0.03558 0.05283 0.05536 0.05598 0.05817 0.06113 0.07946 0.10399 0.10660 0.11000 0.11817 0.13537 0.13945 0.15111 0.16013 0.16903 0.19508 0.22413 0.22640 0.24116 0.30571 0.33999 0.34052 0.34091 0.34118 0.34260 0.34383 0.36913 0.37776 0.41191 0.42366 0.43921 0.52990 1.03910 RFO step: Lambda=-2.40839713D-06. 1 2 3 0.00352610 0.00001207 0.00000000 0.00001303 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 2.77959 2.78953 2.78136 1.87179 2.90089 2.10767 2.09995 2.09433 2.07908 2.77185 2.10264 2.10338 2.32770 2.03126 1.94305 1.90524 1.85657 1.92430 1.93884 1.93374 1.92010 1.89069 1.93712 1.95466 1.83352 1.91815 1.92117 1.89718 1.91531 1.91678 1.91839 1.91693 1.91497 1.88118 3.17669 3.12863 3.15110 3.13457 3.08311 -1.10240 0.99378 3.12687 -1.04742 1.01939 -1.20269 0.94828 3.00462 -3.12864 0.98273 -1.10630 1.06298 -1.10883 3.08533 -1.02717 3.08420 0.99517 -0.00046 -0.00063 -0.00024 0.00004 -0.00005 0.00015 0.00012 0.00010 0.00017 0.00024 0.00013 0.00014 0.00030 0.00005 0.00008 0.00028 0.00011 -0.00002 0.00007 -0.00004 -0.00014 0.00002 -0.00021 0.00008 0.00018 0.00000 0.00002 -0.00007 0.00006 0.00001 0.00004 -0.00005 -0.00001 -0.00005 -0.00003 0.00005 0.00001 0.00004 -0.00006 -0.00005 0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00011 -0.00005 -0.00007 -0.00003 0.00005 -0.00009 -0.00005 0.00002 0.00000 0.00005 0.00012 -0.00045 -0.00048 -0.00045 -0.00012 0.00015 0.00016 0.00018 0.00021 0.00005 0.00011 0.00012 0.00011 0.00020 0.00004 0.00033 0.00013 0.00032 0.00024 0.00012 -0.00020 -0.00023 -0.00023 -0.00016 0.00036 -0.00040 0.00035 0.00021 -0.00040 0.00008 0.00033 0.00033 -0.00027 -0.00028 -0.00019 0.00075 0.00034 -0.00011 0.00060 0.00001 0.00009 0.00004 0.00001 -0.00007 0.00009 0.00040 0.00100 0.00047 0.00069 0.00009 0.00023 0.00033 -0.00028 -0.00013 0.00089 0.00029 0.00043 -0.00055 -0.00097 -0.00056 -0.00027 -0.00047 -0.00002 0.00009 0.00015 0.00032 0.00045 0.00003 0.00006 0.00004 0.00001 0.00019 0.00182 0.00101 0.00001 0.00053 -0.00037 -0.00103 -0.00015 -0.00098 0.00012 0.00204 -0.00032 0.00038 -0.00115 0.00030 -0.00014 0.00019 -0.00027 -0.00007 -0.00002 -0.00094 0.00011 -0.00055 0.00123 -0.00431 -0.00415 -0.00398 -0.00203 -0.00226 -0.00226 -0.00854 -0.00959 -0.00969 -0.00202 -0.00125 0.00013 -0.00244 -0.00167 -0.00029 -0.00135 -0.00058 0.00080 -0.00100 -0.00145 -0.00101 -0.00038 -0.00032 0.00015 0.00027 0.00036 0.00037 0.00056 0.00015 0.00017 0.00024 0.00006 0.00052 0.00195 0.00133 0.00025 0.00065 -0.00057 -0.00126 -0.00038 -0.00114 0.00048 0.00164 0.00003 0.00059 -0.00155 0.00038 0.00019 0.00052 -0.00054 -0.00034 -0.00021 -0.00019 0.00045 -0.00066 0.00183 -0.00430 -0.00405 -0.00395 -0.00202 -0.00233 -0.00217 -0.00814 -0.00859 -0.00921 -0.00132 -0.00116 0.00036 -0.00211 -0.00195 -0.00042 -0.00045 -0.00029 0.00123 2.77859 2.78807 2.78035 1.87141 2.90057 2.10782 2.10022 2.09469 2.07945 2.77240 2.10279 2.10355 2.32794 2.03132 1.94357 1.90720 1.85789 1.92455 1.93949 1.93316 1.91883 1.89031 1.93598 1.95514 1.83516 1.91818 1.92176 1.89562 1.91569 1.91697 1.91890 1.91639 1.91463 1.88097 3.17650 3.12908 3.15044 3.13640 3.07881 -1.10645 0.98984 3.12485 -1.04976 1.01722 -1.21083 0.93969 2.99541 -3.12996 0.98156 -1.10593 1.06087 -1.11078 3.08490 -1.02763 3.08390 0.99640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000631 0.000148 0.009106 0.003526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.076665e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 3 4 4 5 5 5 6 7 3 5 4 14 4 8 9 10 11 6 12 13 7 15 1.4709 1.4762 1.4718 0.9905 1.5351 1.1153 1.1112 1.1083 1.1002 1.4668 1.1127 1.1131 1.2318 1.0749 -DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 4 1 1 1 4 4 8 2 2 2 3 3 10 1 1 1 6 6 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 14 4 8 9 8 9 9 3 10 11 10 11 11 6 12 13 12 13 13 111.3285 109.1625 106.3735 110.2543 111.0872 110.795 110.0135 108.3287 110.9886 111.9937 105.0528 109.9019 110.0749 108.7002 109.7393 109.8236 109.9156 109.832 109.7199 107.7837 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001 A21 A22 A23 5 6 5 6 7 6 7 15 7 10 10 10 -1 -1 -2 182.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2573 180.5448 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 5 5 5 3 3 3 14 14 14 1 1 1 8 8 8 9 9 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 8 9 6 12 13 3 10 11 2 10 11 2 10 11 2 10 176.6493 -63.1627 56.9395 179.1566 -60.0128 58.4065 -68.9089 54.3325 172.1522 -179.2579 56.3061 -63.3862 60.9044 -63.5315 176.7762 -58.8526 176.7115 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 92.0523 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.2,2.2/rA:15OOCCCC2C2HHHHHHHH/rB:;s1;s2s3;s1;s5;s6;s3;s3;s4;s4;s5;s5;s2;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.634385 0.000000 1.422434 2.394062 0.000000 2.394058 1.422384 1.516695 0.000000 1.420798 4.742882 2.350006 3.679144 0.000000 2.369760 5.982582 3.644418 4.761397 1.463260 0.000000 3.430812 7.064697 4.780293 5.777139 2.663707 1.200449 0.000000 2.072062 2.640248 1.096802 2.154785 2.613321 3.963857 5.118725 0.000000 2.075537 2.649076 1.096783 2.152044 2.603142 3.959217 5.116357 1.770727 0.000000 2.660689 2.061606 2.170754 1.095017 3.999095 4.899434 5.812951 2.525600 3.073115 0.000000 2.672832 2.055729 2.163533 1.094636 3.994380 4.905942 5.825504 3.069772 2.498310 1.764463 0.000000 2.063008 4.884921 2.596437 3.985567 1.096195 2.101711 3.201573 2.970600 2.364621 4.554100 4.181894 0.000000 2.062873 4.885847 2.596056 3.996050 1.096110 2.101998 3.202059 2.375444 2.949987 4.215498 4.559185 1.777099 0.000000 3.846561 0.972416 2.553206 1.949930 4.820834 6.114020 7.224341 2.372771 2.928394 2.303558 2.851663 5.041623 4.742421 0.000000 4.431994 8.052736 5.809701 6.729271 3.728669 2.265411 1.064963 6.157818 6.156786 6.699470 6.715834 4.223463 4.223982 8.230486 0.000000 15.1903270 0.8938766 0.8597183 -9.91430 -9.90510 -0.97330 -0.95104 -0.72671 -0.67958 -0.62903 -0.57120 -0.49216 -0.47218 -0.46215 -0.44976 -0.43038 -0.40594 -0.37763 -0.34946 -0.28663 -0.27768 -0.25629 -0.25047 -0.22534 -0.21654 -0.01280 0.01518 0.03563 0.07671 0.10214 0.10776 0.12298 0.13711 0.15847 0.16531 0.17124 0.17878 0.19404 0.20080 0.22665 0.23096 0.24278 0.24575 0.28450 0.28995 0.30513 0.32350 0.34004 0.36306 0.40223 0.40527 0.45099 0.46554 0.46864 0.56385 0.62562 0.63660 0.72778 0.81447 0.82183 0.85557 0.86520 0.87154 0.87982 0.92514 0.95404 0.96797 0.99863 1.02178 1.10592 1.12195 1.13332 1.20984 1.27251 1.34610 1.60764 1.75082 22.36660 22.49061 22.57610 22.61394 22.76941 41.47079 41.53420 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 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 -18.77273 -18.76345 -9.97330 -9.94752 -9.94220 -9.91430 -9.90510 -0.97330 -0.95104 -0.72671 -0.67958 -0.62903 -0.57120 -0.49216 -0.47218 -0.46215 -0.44976 -0.43038 -0.40594 -0.37763 -0.34946 -0.28663 -0.27768 -0.25629 -0.25047 -0.22534 -0.21654 -0.01280 0.01518 0.03563 0.07671 0.10214 0.10776 0.12298 0.13711 0.15847 0.16531 0.17124 0.17878 0.19404 0.20080 0.22665 0.23096 0.24278 0.24575 0.28450 0.28995 0.30513 0.32350 0.34004 0.36306 0.40223 0.40527 0.45099 0.46554 0.46864 0.56385 0.62562 0.63660 0.72778 0.81447 0.82183 0.85557 0.86520 0.87154 0.87982 0.92514 0.95404 0.96797 0.99863 1.02178 1.10592 1.12195 1.13332 1.20984 1.27251 1.34610 1.60764 1.75082 22.36660 22.49061 22.57610 22.61394 22.76941 41.47079 41.53420 0.58055 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.11724 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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 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 15 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 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 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|15 H 1S|2S 1.13231 0.85941 0.94227 0.89725 0.94674 1.13079 1.36919 0.12797 0.36967 0.46714 1.13229 0.85955 0.94528 0.89320 1.10228 1.21041 1.15117 0.36772 0.40454 0.35647 1.17436 0.81415 0.75299 0.57488 0.76104 0.89706 0.96459 0.01793 0.12597 0.18138 1.17432 0.81422 0.74701 0.59006 0.74232 0.89012 0.99017 0.04297 0.09117 0.25921 1.17428 0.81423 0.74850 0.60804 0.80220 0.86149 0.98920 0.04573 0.11051 0.18208 1.17453 0.81388 0.76123 0.24100 0.92678 0.83978 0.79553 -0.01524 0.11069 0.16100 1.17452 0.81405 0.74129 0.53599 0.94604 0.81720 0.81377 0.16396 0.21166 0.23879 0.52300 0.30412 0.51941 0.26828 0.52043 0.27342 0.51795 0.24528 0.51608 0.26513 0.51656 0.26841 0.50036 0.16358 0.50329 0.22040 -0.8342 -1.9915 1.3683 2.5562 -45.2891 -40.1146 -40.8644 -3.0268 5.6530 -1.1635 -3.1998 1.9748 1.2250 -3.0268 5.6530 -1.1635 -80.1327 3.0990 -0.6070 -1.8036 8.3647 21.3309 6.0713 -0.7905 -0.2671 -4.2741 -1459.0424 -128.1576 -60.9221 -117.3316 77.1047 2.0848 0.0880 -0.9794 -0.2347 -243.8618 -249.0586 -28.1153 -14.8217 -0.3084 2.2790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.2,2.2/rA:15OOCCCC2C2HHHHHHHH/rB:;s1;s2s3;s1;s5;s6;s3;s3;s4;s4;s5;s5;s2;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.727372 0.000000 1.470895 2.478165 0.000000 2.406871 1.471831 1.535083 0.000000 1.476154 4.904846 2.433518 3.749624 0.000000 2.406886 6.118030 3.721428 4.810363 1.466799 0.000000 3.503040 7.228138 4.893915 5.859925 2.698139 1.231768 0.000000 2.131518 2.761339 1.115332 2.194571 2.723477 4.059180 5.243166 0.000000 2.138824 2.731387 1.111247 2.181507 2.684560 4.048145 5.243067 1.805088 0.000000 2.619303 2.148565 2.177848 1.108273 4.028216 4.889918 5.830208 2.555952 3.099202 0.000000 2.677590 2.053737 2.174017 1.100203 4.034603 4.936683 5.897173 3.104286 2.498278 1.794599 0.000000 2.128631 5.056564 2.691497 4.063975 1.112669 2.120597 3.241211 3.106479 2.461821 4.597081 4.209595 0.000000 2.130094 5.084750 2.680222 4.095977 1.113062 2.119478 3.240377 2.490869 3.015694 4.292424 4.628909 1.798182 0.000000 4.035940 0.990510 2.733484 2.025951 5.111056 6.367289 7.497787 2.603479 3.121313 2.388136 2.882937 5.357308 5.077894 0.000000 4.512740 8.220026 5.933448 6.819749 3.773023 2.306613 1.074899 6.289568 6.295463 6.720891 6.799953 4.271144 4.271024 8.502881 0.000000 14.4654925 0.8555650 0.8226400 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= 84 84 84 84 84 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1632 LenP2D= 6021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.01D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 84 84 84 84 84 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.089717124054 -345.124049453665 -0.034332329612 -345.208156658118 -0.084107204453 -345.213957803387 -0.005801145269 -345.215331789055 -0.001373985668 -345.216698031107 -0.001366242052 -345.216713731935 -0.000015700827 -345.216714312404 -0.000000580470 -345.216733029672 -0.000018717267 -345.216733047338 -0.000000017667 -345.216733047948 -0.000000000610 -345.216733051674 -0.000000003725 -345.216733051806 -0.000000000133 -345.216733051838 -0.000000000031 -345.216733051841 -0.000000000004 -345.216733052 15 3.441027331214e+02 -1.363901663422e+03 3.964617002722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948615. IVT= 41972 IEndB= 41972 NGot= 4160749568 MDV= 4153708186 LenX= 4153708186 LenY= 4153700349 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28213633e-01 -7.83514622e-01 5.38323958e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000038404 0.031419857 0.001021640 0.025822170 -0.004474175 -0.016001000 0.005613027 -0.000469614 -0.003259346 -0.014106899 0.011325961 0.001427591 -0.017350304 -0.003500664 -0.000572327 0.052673714 -0.026978066 -0.000039266 -0.051172758 0.025739500 0.000176588 0.002946861 -0.008437427 0.011129603 0.003955021 -0.006719813 -0.008448218 -0.007628836 0.006797390 0.007043759 0.002179870 -0.000062431 -0.005007967 -0.001448349 -0.009059347 -0.008447082 -0.001625829 -0.009381820 0.008419284 0.006288169 -0.009533259 0.012558974 -0.006184262 0.003333907 -0.000002233 0.052673714 0.015329175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -345.225511111888 -345.225562773990 -0.000051662102 -345.225562709080 0.000000064910 -345.225563318160 -0.000000609080 -345.225563373879 -0.000000055719 -345.225563380181 -0.000000006302 -345.225563381966 -0.000000001785 -345.225563382016 -0.000000000050 -345.225563382016 0.000000000000 -345.225563382 9 3.435154522586e+02 -1.351245215996e+03 3.905889812664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948615. IVT= 41972 IEndB= 41972 NGot= 4160749568 MDV= 4153708186 LenX= 4153708186 LenY= 4153700349 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= 3741 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 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 -18.775020 -18.765980 -9.978085 -9.951290 -9.947025 -9.921654 -9.912576 -0.944659 -0.929372 -0.720103 -0.673870 -0.626370 -0.562551 -0.489139 -0.465213 -0.448155 -0.438964 -0.422009 -0.398704 -0.370273 -0.342928 -0.286231 -0.280029 -0.252603 -0.246462 -0.226046 -0.215693 -0.025896 0.005378 0.027977 0.073819 0.088409 0.097934 0.115545 0.120862 0.144303 0.155738 0.164526 0.172028 0.184637 0.197298 0.219111 0.229590 0.233389 0.252009 0.277795 0.285924 0.302780 0.311000 0.332009 0.351275 0.388955 0.397408 0.433071 0.452670 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5.118682 57.376668 57.406093 57.375927 57.380556 57.439575 105.853423 105.846983 3.435154522586D+02 PT342.600S 2017-06-18T00:02:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.242748 -0.422924 -0.264354 -0.341561 -0.336265 0.190827 -0.457268 0.172877 0.212308 0.206150 0.236768 0.218786 0.215032 0.336059 0.276313 0.00000 -9.92165 -9.91258 -0.94466 -0.92937 -0.72010 -0.67387 -0.62637 -0.56255 -0.48914 -0.46521 -0.44815 -0.43896 -0.42201 -0.39870 -0.37027 -0.34293 -0.28623 -0.28003 -0.25260 -0.24646 -0.22605 -0.21569 -0.02590 0.00538 0.02798 0.07382 0.08841 0.09793 0.11554 0.12086 0.14430 0.15574 0.16453 0.17203 0.18464 0.19730 0.21911 0.22959 0.23339 0.25201 0.27780 0.28592 0.30278 0.31100 0.33201 0.35127 0.38895 0.39741 0.43307 0.45267 0.46532 0.55547 0.61877 0.64390 0.72312 0.80564 0.81778 0.84059 0.85252 0.85887 0.87551 0.92004 0.94008 0.95432 0.98436 1.02027 1.09469 1.11670 1.12252 1.19925 1.25840 1.31284 1.58680 1.72140 22.34767 22.48256 22.56413 22.60412 22.74583 41.46005 41.51518 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 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 -18.77502 -18.76598 -9.97809 -9.95129 -9.94703 -9.92165 -9.91258 -0.94466 -0.92937 -0.72010 -0.67387 -0.62637 -0.56255 -0.48914 -0.46521 -0.44815 -0.43896 -0.42201 -0.39870 -0.37027 -0.34293 -0.28623 -0.28003 -0.25260 -0.24646 -0.22605 -0.21569 -0.02590 0.00538 0.02798 0.07382 0.08841 0.09793 0.11554 0.12086 0.14430 0.15574 0.16453 0.17203 0.18464 0.19730 0.21911 0.22959 0.23339 0.25201 0.27780 0.28592 0.30278 0.31100 0.33201 0.35127 0.38895 0.39741 0.43307 0.45267 0.46532 0.55547 0.61877 0.64390 0.72312 0.80564 0.81778 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2.69800 -0.83690 0.04200 -0.05851 -0.67552 -0.15859 -1.96677 0.42558 -0.03465 0.02534 0.16591 -1.44171 0.11042 -0.36246 0.17077 -0.00536 0.02486 0.04536 0.41778 -1.33932 -3.21936 -0.11910 -0.20452 -0.13751 0.02066 -0.08301 0.09615 -0.12723 -0.00273 -0.01533 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 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 15 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 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 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|15 H 1S|2S 1.13245 0.85930 0.94992 0.92098 0.92434 1.10157 1.36631 0.15961 0.37966 0.47570 1.13238 0.85949 0.94884 0.90852 1.06103 1.24720 1.12032 0.35869 0.45707 0.35007 1.17445 0.81419 0.75090 0.59346 0.74108 0.88476 0.95419 0.01918 0.11971 0.19379 1.17441 0.81422 0.74605 0.61075 0.71735 0.88269 0.98371 0.04352 0.10628 0.25555 1.17437 0.81425 0.74536 0.63384 0.78320 0.85322 0.97734 0.04531 0.11553 0.18443 1.17456 0.81396 0.76295 0.26680 0.91342 0.83331 0.78715 -0.02369 0.11033 0.17135 1.17455 0.81412 0.74386 0.55038 0.93021 0.80825 0.80750 0.16282 0.21476 0.24656 0.51407 0.30699 0.51281 0.27753 0.51323 0.27866 0.51526 0.24728 0.50821 0.27040 0.50844 0.27506 0.49100 0.17323 0.49811 0.22606 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.269834 -0.443605 -0.245706 -0.334528 -0.326849 0.189860 -0.453006 0.178947 0.209661 0.208109 0.237459 0.221394 0.216500 0.335775 0.275824 0.00000 -3.07049318e-01 -7.91366271e-01 5.61556580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7804 -2.0115 1.4273 2.5870 -43.8897 -40.2462 -41.0160 -3.0271 6.4092 -0.8771 -2.1724 1.4711 0.7013 -3.0271 6.4092 -0.8771 -74.5356 2.2823 -0.9142 -3.3569 8.6460 25.8366 7.0950 -1.0634 -0.2844 -3.7295 -1476.9122 -132.6796 -62.1542 -128.1892 96.5350 4.0942 -0.2491 -0.0888 -0.6940 -257.7710 -259.0611 -28.8403 -12.6066 -0.8453 3.7390 0 -345.2255634 9.568E-9 2.553E-4 -1.6151384,1.0937339,0.5214045,-2.250574,4.7651007,-0.6521207 C01 [X(C5H8O2)] -0.3070493 -0.7913663 0.5615566 @ -0.000066895 -0.000708027 0.000023319 -0.000475894 -0.000111521 0.000169580 -0.000598941 0.000505506 0.000000918 0.000515725 -0.000279294 -0.000294030 0.000696899 0.000570739 0.000053982 0.000018779 -0.000086474 -0.000011205 -0.000189400 0.000177179 -0.000029970 0.000065543 -0.000083669 0.000114137 0.000144755 -0.000088824 -0.000072260 -0.000079704 0.000060819 0.000068592 -0.000138495 0.000221694 -0.000049451 -0.000018863 -0.000082779 -0.000101853 0.000002533 -0.000127804 0.000082794 0.000183286 0.000030631 0.000022875 -0.000059328 0.000001826 0.000022572 92.0523 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.2,2.2/rA:15OOCCCC2C2HHHHHHHH/rB:;s1;s2s3;s1;s5;s6;s3;s3;s4;s4;s5;s5;s2;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000077596 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.2,2.2/rA:15OOCCCC2C2HHHHHHHH/rB:;s1;s2s3;s1;s5;s6;s3;s3;s4;s4;s5;s5;s2;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31085.inp" -scrdir="/scratch/" chk=000077596-Freq.chk nprocshared=8 mem=31GB #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 000077596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000709 0.000255 0.028168 0.011116 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.511145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 271.9152277540 86 200 86 27 27 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.2,2.2/rA:15OOCCCC2C2HHHHHHHH/rB:;s1;s2s3;s1;s5;s6;s3;s3;s4;s4;s5;s5;s2;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.727372 0.000000 1.470895 2.478165 0.000000 2.406870 1.471830 1.535083 0.000000 1.476154 4.904846 2.433517 3.749624 0.000000 2.406887 6.118030 3.721428 4.810363 1.466799 0.000000 3.503041 7.228138 4.893915 5.859925 2.698139 1.231767 0.000000 2.131518 2.761338 1.115332 2.194571 2.723478 4.059180 5.243167 0.000000 2.138824 2.731387 1.111247 2.181507 2.684560 4.048145 5.243068 1.805089 0.000000 2.619302 2.148565 2.177848 1.108273 4.028216 4.889918 5.830208 2.555951 3.099203 0.000000 2.677590 2.053737 2.174017 1.100203 4.034603 4.936684 5.897173 3.104286 2.498278 1.794600 0.000000 2.128631 5.056563 2.691496 4.063974 1.112670 2.120597 3.241211 3.106480 2.461821 4.597081 4.209595 0.000000 2.130094 5.084750 2.680222 4.095977 1.113062 2.119478 3.240377 2.490870 3.015694 4.292424 4.628909 1.798182 0.000000 4.035939 0.990511 2.733484 2.025951 5.111056 6.367289 7.497787 2.603479 3.121314 2.388136 2.882937 5.357308 5.077895 0.000000 4.512740 8.220026 5.933447 6.819749 3.773022 2.306612 1.074898 6.289568 6.295463 6.720890 6.799953 4.271144 4.271023 8.502881 0.000000 C5H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:1.2,2.2/rA:15OOCCCC2C2HHHHHHHH/rB:;s1;s2s3;s1;s5;s6;s3;s3;s4;s4;s5;s5;s2;s7;/rC:;;;;;;;;;;;;;;; 14.4654980 0.8555650 0.8226401 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= 1711 NPrTT= 8686 LenC2= 1632 LenP2D= 6021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.01D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 84 84 84 84 84 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.110142010496 -345.137224386301 -0.027082375805 -345.215328589607 -0.078104203306 -345.221279621087 -0.005951031480 -345.223724578884 -0.002444957797 -345.225566415908 -0.001841837024 -345.225591388587 -0.000024972679 -345.225592140967 -0.000000752380 -345.225562861389 0.000029279579 -345.225562877139 -0.000000015750 -345.225562879447 -0.000000002309 -345.225562882200 -0.000000002753 -345.225562883656 -0.000000001456 -345.225562883717 -0.000000000061 -345.225562883719 -0.000000000002 -345.225562884 15 3.435154536719e+02 -1.351245223842e+03 3.905889795328e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948759. IVT= 42116 IEndB= 42116 NGot= 4160749568 MDV= 4153708042 LenX= 4153708042 LenY= 4153700205 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7931668. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 1.11D+02 6.23D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 6.92D+01 2.60D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 7.13D-01 1.58D-01. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 1.47D-04 1.91D-03. 21 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 1.35D-08 2.06D-05. 3 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 5.24D-13 1.31D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 204 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.335 11.241 48.137 -0.453 -0.973 41.431 139.489 31.065 79.237 1.208 -1.459 62.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT143.700S 2017-06-18T00:03:02.000+02:00 -18.77502 -18.76598 -9.97809 -9.95129 -9.94702 -9.92165 -9.91258 -0.94466 -0.92937 -0.72010 -0.67387 -0.62637 -0.56255 -0.48914 -0.46521 -0.44815 -0.43896 -0.42201 -0.39870 -0.37027 -0.34293 -0.28623 -0.28003 -0.25260 -0.24646 -0.22605 -0.21569 -0.02590 0.00538 0.02798 0.07382 0.08841 0.09793 0.11555 0.12086 0.14430 0.15574 0.16452 0.17203 0.18464 0.19730 0.21911 0.22959 0.23339 0.25201 0.27780 0.28592 0.30278 0.31100 0.33201 0.35127 0.38895 0.39741 0.43307 0.45267 0.46532 0.55547 0.61877 0.64390 0.72312 0.80564 0.81778 0.84059 0.85252 0.85887 0.87551 0.92004 0.94008 0.95432 0.98436 1.02027 1.09469 1.11670 1.12252 1.19925 1.25840 1.31284 1.58680 1.72140 22.34767 22.48256 22.56413 22.60412 22.74583 41.46005 41.51518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.269833 -0.443605 -0.245706 -0.334526 -0.326855 0.189861 -0.453006 0.178947 0.209660 0.208107 0.237458 0.221396 0.216502 0.335775 0.275824 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.269833 -0.107830 0.142901 0.111040 0.111043 0.189861 -0.177182 0.00000 -2.99228103e-01 7.96652441e-01 -5.58294565e-01 8.93352566e+01 1.12413166e+01 4.81368860e+01 -4.53149712e-01 -9.73335050e-01 4.14312294e+01 -40.7566 -6.2345 -5.1026 -0.0011 -0.0011 -0.0010 45.6672 81.9361 94.0652 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 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 44.7374 80.5887 94.0462 129.5195 209.6889 307.2561 317.0519 350.2980 386.9138 540.6277 633.0486 677.6265 819.0425 899.2489 954.2611 973.7272 987.9936 1033.8443 1053.5467 1085.1153 1149.6880 1199.4806 1261.6805 1293.4093 1330.3768 1363.1561 1400.2562 1460.8605 1473.5785 1484.1849 2155.1488 2909.2045 2921.1717 2961.7683 2978.8471 2998.2033 3110.9676 3427.8352 3562.7719 3.0448 2.7709 4.6844 3.2360 4.4119 1.1237 3.1567 5.7949 4.5723 6.5629 1.2303 1.2540 1.0963 8.6768 4.3882 3.8346 1.6711 7.2669 1.5564 2.7322 1.1773 1.0648 1.1953 1.2042 1.2262 1.2296 1.4187 1.0857 1.0721 1.0816 6.0147 1.0597 1.0549 1.1038 1.0951 1.0719 1.0990 1.1606 1.0664 0.0036 0.0106 0.0244 0.0320 0.1143 0.0625 0.1870 0.4190 0.4033 1.1302 0.2905 0.3393 0.4333 4.1340 2.3543 2.1421 0.9611 4.5762 1.0178 1.8955 0.9168 0.9027 1.1211 1.1869 1.2787 1.3461 1.6389 1.3651 1.3717 1.4038 16.4595 5.2842 5.3038 5.7047 5.7255 5.6770 6.2665 8.0347 7.9752 2.8370 3.6719 0.2370 15.2314 3.4852 173.4140 8.5074 0.8132 7.3698 3.6156 76.3585 59.3163 5.0130 28.6073 14.8153 77.2348 2.9145 203.0087 3.1594 7.2374 7.5883 2.3413 4.5805 0.5660 61.5630 0.2422 7.2247 3.9818 0.3458 7.2432 0.9040 53.1604 78.2824 46.4222 18.2718 77.7350 26.6201 57.6991 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