Gaussian 09 GINC-KIMIK2022 CBGUSER 000168712 EM64L-G09RevD.01 8-Sep-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 96.041 0 1 AuxInfo=1/0/N:7,5,4,6,2,3,1/CRV:1.3,4.3/rA:15OOOCCC3C3HHHHHHHH/rB:;;s1;s2s4;s1s3;s6;s4;s4;s5;s5;s2;s7;s7;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11346.inp" -scrdir="/scratch/" chk=000168712.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 4 4 4 5 5 6 7 7 4 6 5 12 6 15 5 8 9 10 11 7 13 14 1.4234 1.3873 1.4224 0.9724 1.3854 0.9727 1.5165 1.0977 1.0977 1.095 1.0947 1.3394 1.0851 1.0846 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 4 5 6 1 1 1 5 5 8 2 2 2 4 4 10 1 1 3 6 6 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 6 12 15 5 8 9 8 9 9 4 10 11 10 11 11 3 7 7 13 14 14 113.8801 107.5363 108.3316 109.0402 110.3006 110.5893 109.543 109.2629 108.085 109.0445 109.2658 108.8138 111.4329 110.8657 107.364 120.6596 118.5365 120.8039 120.9427 121.5039 117.5534 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 6 6 6 4 4 12 12 12 15 15 1 1 1 8 8 8 9 9 9 1 1 3 3 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 4 4 4 6 6 5 5 5 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 5 8 9 3 7 4 10 11 1 7 2 10 11 2 10 11 2 10 11 13 14 13 14 179.0362 -60.634 58.8736 0.0485 179.9967 -61.306 60.7101 177.6511 179.974 0.0269 179.1305 58.4335 -61.088 58.3358 -62.3613 178.1172 -59.8928 179.4102 59.8887 0.0244 -179.9722 179.9726 -0.024 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 68 100 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= 1650 LenP2D= 6119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.25D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00310 0.00514 0.01398 0.01890 0.02594 0.02867 0.02957 0.05319 0.05399 0.05690 0.06031 0.10752 0.11787 0.13112 0.13806 0.14532 0.15905 0.16055 0.16440 0.20356 0.22663 0.24571 0.25414 0.30907 0.33038 0.33888 0.34085 0.34505 0.34844 0.35381 0.35556 0.36178 0.43955 0.48310 0.52217 0.53164 0.54516 0.62739 RFO step: Lambda=-1.25559578D-08. 1 2 3 0.00250581 0.00000488 0.00000000 0.00000263 0.00000003 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.80570 2.61404 2.77792 1.87191 2.66390 1.86758 2.89950 2.09078 2.08870 2.09512 2.07967 2.56745 2.05931 2.06486 2.06540 1.90872 1.92042 1.83873 1.91293 1.92652 1.94991 1.93525 1.90008 1.92501 1.95633 1.83593 1.92026 1.92810 1.89653 1.95530 2.13511 2.19221 2.09267 2.12151 2.06864 3.06698 -1.11582 0.97684 0.38396 -2.79206 -1.20456 0.94151 2.99939 -3.08759 0.08978 -3.13348 0.98271 -1.11123 1.07384 -1.09317 3.09608 -1.04913 3.06705 0.97312 0.07329 -3.03867 -3.10755 0.06367 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00011 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 0.00004 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00011 0.00002 -0.00004 0.00003 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00004 -0.00095 -0.00093 -0.00093 0.00528 0.00489 0.00006 0.00007 0.00003 0.00067 0.00108 -0.00027 -0.00029 -0.00026 -0.00027 -0.00029 -0.00026 -0.00028 -0.00031 -0.00028 0.00099 0.00141 0.00054 0.00096 0.00001 0.00001 -0.00007 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00001 -0.00007 0.00000 0.00008 -0.00002 -0.00003 -0.00003 -0.00003 0.00009 0.00001 0.00001 0.00004 -0.00003 -0.00008 0.00005 0.00001 -0.00006 0.00001 0.00006 0.00001 0.00002 -0.00003 -0.00016 -0.00022 -0.00025 0.00024 0.00047 -0.00018 -0.00025 -0.00023 0.00014 -0.00010 -0.00036 -0.00037 -0.00036 -0.00030 -0.00030 -0.00030 -0.00035 -0.00036 -0.00035 -0.00003 -0.00010 0.00023 0.00016 0.00012 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00018 0.00002 0.00004 0.00002 -0.00006 -0.00004 -0.00002 0.00006 0.00003 0.00000 0.00007 -0.00003 -0.00009 0.00008 -0.00003 -0.00005 0.00002 0.00003 0.00003 0.00003 -0.00007 -0.00111 -0.00115 -0.00118 0.00552 0.00536 -0.00012 -0.00018 -0.00020 0.00081 0.00098 -0.00063 -0.00066 -0.00062 -0.00057 -0.00060 -0.00056 -0.00064 -0.00066 -0.00063 0.00097 0.00131 0.00078 0.00113 2.80583 2.61404 2.77786 1.87190 2.66391 1.86758 2.89950 2.09075 2.08874 2.09514 2.07967 2.56742 2.05931 2.06488 2.06522 1.90874 1.92046 1.83875 1.91288 1.92647 1.94989 1.93532 1.90010 1.92500 1.95640 1.83590 1.92018 1.92818 1.89650 1.95525 2.13512 2.19224 2.09271 2.12153 2.06857 3.06587 -1.11697 0.97566 0.38948 -2.78670 -1.20468 0.94132 2.99919 -3.08678 0.09075 -3.13411 0.98205 -1.11185 1.07327 -1.09376 3.09553 -1.04976 3.06639 0.97249 0.07426 -3.03736 -3.10677 0.06480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.008241 0.002506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.899441e-08 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 4 4 4 5 5 6 7 7 4 6 5 12 6 15 5 8 9 10 11 7 13 14 1.4847 1.3833 1.47 0.9906 1.4097 0.9883 1.5344 1.1064 1.1053 1.1087 1.1005 1.3586 1.0897 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 5 6 1 1 1 5 5 8 2 2 2 4 4 10 1 1 3 6 6 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 6 12 15 5 8 9 8 9 9 4 10 11 10 11 11 3 7 7 13 14 14 118.3388 109.3615 110.0319 105.3513 109.6029 110.3812 111.7217 110.8819 108.8664 110.2948 112.0895 105.1908 110.023 110.4719 108.6632 112.0303 122.3326 125.6044 119.9014 121.5534 118.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 6 4 4 12 12 12 15 15 1 1 1 8 8 8 9 9 9 1 1 3 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 4 4 4 6 6 5 5 5 6 6 5 5 5 5 5 5 5 5 5 7 7 7 5 8 9 3 7 4 10 11 1 7 2 10 11 2 10 11 2 10 11 13 14 13 175.7252 -63.9316 55.9689 21.9993 -159.9731 -69.0165 53.9443 171.8524 -176.906 5.1438 -179.5349 56.305 -63.6687 61.5263 -62.6338 177.3925 -60.1106 175.7293 55.7557 4.1993 -174.1029 -178.0496 -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 96.041 AuxInfo=1/0/N:7,5,4,6,2,3,1/CRV:1.3,4.3/rA:15OOOCCC3C3HHHHHHHH/rB:;;s1;s2s4;s1s3;s6;s4;s4;s5;s5;s2;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.635071 0.000000 2.409185 4.926901 0.000000 1.423353 2.393895 2.672250 0.000000 2.394599 1.422392 4.181028 1.516512 0.000000 1.387324 4.746393 1.385395 2.355710 3.667399 0.000000 2.343953 5.943754 2.369367 3.594325 4.738382 1.339421 0.000000 2.077259 2.632486 2.612182 1.097694 2.149058 2.642977 3.906669 0.000000 2.080839 2.640547 2.590975 1.097735 2.145514 2.634239 3.901837 1.777096 0.000000 2.661274 2.061530 4.661099 2.170782 1.094960 3.976965 4.893231 2.519236 3.068849 0.000000 2.673295 2.055728 4.639820 2.163548 1.094748 3.973170 4.898164 3.066136 2.490613 1.764340 0.000000 3.848032 0.972435 4.866383 2.554112 1.949965 4.832575 6.067276 2.364959 2.923877 2.302824 2.851698 0.000000 2.576269 6.177452 3.360439 3.982504 4.846558 2.113319 1.085101 4.424459 4.426053 4.848575 4.867230 6.383925 0.000000 3.345791 6.861195 2.629073 4.473679 5.727631 2.118679 1.084635 4.663887 4.655087 5.918380 5.916866 6.928744 1.855458 0.000000 3.199139 5.898632 0.972671 3.634128 5.134720 1.926927 2.388061 3.540370 3.519852 5.574037 5.552451 5.818366 3.469947 2.217898 0.000000 7.7520690 1.1751379 1.0364808 -9.94408 -9.87387 -1.02518 -0.97378 -0.95271 -0.71728 -0.65913 -0.57823 -0.57348 -0.49882 -0.46922 -0.44338 -0.43006 -0.39284 -0.38382 -0.37034 -0.34227 -0.32593 -0.31022 -0.28031 -0.27073 -0.22705 -0.18253 0.00382 0.01672 0.03514 0.08112 0.11013 0.12367 0.13746 0.14534 0.15595 0.16445 0.18022 0.21085 0.22422 0.22752 0.25204 0.27544 0.28873 0.31148 0.32929 0.33889 0.36784 0.39066 0.40584 0.40985 0.41527 0.47672 0.52095 0.58513 0.62686 0.64661 0.66059 0.73007 0.77687 0.80598 0.84451 0.85567 0.86464 0.87792 0.92487 0.98067 1.00232 1.04187 1.07911 1.11444 1.13717 1.18145 1.23633 1.28730 1.62467 1.66958 1.76503 22.31762 22.48500 22.59816 22.67620 41.47197 41.47800 41.53770 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|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 -18.80902 -18.80465 -18.76493 -10.01360 -9.94986 -9.94408 -9.87387 -1.02518 -0.97378 -0.95271 -0.71728 -0.65913 -0.57823 -0.57348 -0.49882 -0.46922 -0.44338 -0.43006 -0.39284 -0.38382 -0.37034 -0.34227 -0.32593 -0.31022 -0.28031 -0.27073 -0.22705 -0.18253 0.00382 0.01672 0.03514 0.08112 0.11013 0.12367 0.13746 0.14534 0.15595 0.16445 0.18022 0.21085 0.22422 0.22752 0.25204 0.27544 0.28873 0.31148 0.32929 0.33889 0.36784 0.39066 0.40584 0.40985 0.41527 0.47672 0.52095 0.58513 0.62686 0.64661 0.66059 0.73007 0.77687 0.80598 0.84451 0.85567 0.86464 0.87792 0.92487 0.98067 1.00232 1.04187 1.07911 1.11444 1.13717 1.18145 1.23633 1.28730 1.62467 1.66958 1.76503 22.31762 22.48500 22.59816 22.67620 41.47197 41.47800 41.53770 -0.00018 0.58054 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.08249 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.13230 0.85936 0.94794 0.89000 0.96633 1.15362 1.33104 0.13351 0.37715 0.45976 1.13230 0.85954 0.94576 0.89334 1.15887 1.15410 1.15017 0.41574 0.35432 0.35553 1.13222 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AuxInfo=1/0/N:7,5,4,6,2,3,1/CRV:1.3,4.3/rA:15OOOCCC3C3HHHHHHHH/rB:;;s1;s2s4;s1s3;s6;s4;s4;s5;s5;s2;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.720097 0.000000 2.315935 5.049304 0.000000 1.484714 2.465731 2.663915 0.000000 2.400998 1.470013 4.159239 1.534352 0.000000 1.383289 4.904851 1.409678 2.463263 3.708689 0.000000 2.402017 6.074928 2.462341 3.710392 4.774403 1.358634 0.000000 2.128548 2.761669 2.513938 1.106393 2.198841 2.786789 4.128637 0.000000 2.137540 2.737366 2.749712 1.105291 2.187439 2.743347 3.924104 1.799068 0.000000 2.608168 2.148466 4.505902 2.179069 1.108688 3.950945 4.926038 2.560386 3.102192 0.000000 2.673974 2.054237 4.651459 2.178649 1.100512 3.965092 4.820688 3.107990 2.506426 1.794772 0.000000 4.031079 0.990571 5.082309 2.722662 2.026741 5.133890 6.386006 2.608396 3.129642 2.388796 2.884630 0.000000 2.652316 6.236670 3.432593 4.077018 4.842604 2.123572 1.089740 4.672049 4.357630 4.907068 4.695407 6.654313 0.000000 3.395368 7.022544 2.760292 4.595173 5.778960 2.143255 1.092678 4.873119 4.713988 5.943621 5.870063 7.277092 1.875818 0.000000 3.166023 6.009837 0.988279 3.630456 5.128716 1.979475 2.546909 3.475718 3.593367 5.474605 5.561441 6.040659 3.624158 2.430259 0.000000 7.5813256 1.1280502 1.0025404 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= 86 86 86 86 86 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 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= 1649 LenP2D= 6077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.98D-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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.177152966424 -382.246517499360 -0.069364532936 -382.343182899874 -0.096665400514 -382.355248633816 -0.012065733941 -382.365616662560 -0.010368028744 -382.366711045092 -0.001094382532 -382.366734466212 -0.000023421120 -382.366737592965 -0.000003126754 -382.366775022058 -0.000037429093 -382.366775017340 0.000000004718 -382.366775103356 -0.000000086016 -382.366775107365 -0.000000004009 -382.366775108209 -0.000000000843 -382.366775108233 -0.000000000024 -382.366775108241 -0.000000000008 -382.366775108240 0.000000000001 -382.366775108 16 3.811453168628e+02 -1.513748814440e+03 4.418738102183e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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. -6.95855529e-01 -5.57548445e-01 5.48991364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.018375042 -0.005220074 0.000582448 0.022532477 -0.009048810 -0.016002056 0.032952894 -0.011040234 0.000271331 0.021032948 -0.013017108 -0.003145031 -0.011588113 0.016214300 0.001185525 -0.013659953 0.021635987 -0.000319572 -0.017631277 0.017762195 0.000218072 -0.000226080 -0.006046304 0.006506790 0.001142888 -0.004691703 -0.003811576 -0.005519094 0.008639478 0.007314157 0.002648315 -0.000259732 -0.005163196 0.004158244 -0.010870450 0.012628925 0.000536749 0.002952429 -0.000057891 -0.006165177 -0.001981541 -0.000060457 -0.011839781 -0.005028434 -0.000147470 0.032952894 0.011096335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.378431914383 -382.378580316247 -0.000148401865 -382.378577231068 0.000003085180 -382.378582334577 -0.000005103510 -382.378542383749 0.000039950828 -382.378541764339 0.000000619410 -382.378542540191 -0.000000775851 -382.378542544675 -0.000000004484 -382.378542550893 -0.000000006218 -382.378542551110 -0.000000000217 -382.378542551110 0.000000000000 -382.378542551 11 3.806752659716e+02 -1.503452158654e+03 4.371530701316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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. (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 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 -18.805549 -18.796566 -18.767584 -10.015337 -9.955181 -9.949182 -9.881100 -1.009534 -0.948647 -0.932306 -0.710815 -0.657536 -0.574049 -0.559932 -0.486994 -0.459570 -0.438536 -0.418642 -0.387564 -0.371323 -0.369665 -0.335155 -0.324760 -0.300381 -0.281450 -0.263753 -0.228145 -0.185009 0.000505 0.012304 0.028521 0.070520 0.100513 0.119393 0.132854 0.137117 0.145652 0.159327 0.177221 0.202656 0.216242 0.222156 0.254686 0.269922 0.286925 0.296173 0.319807 0.332147 0.353019 0.382089 0.402790 0.405694 0.413833 0.472132 0.506405 0.559035 0.632867 0.653833 0.662955 0.735701 0.769741 0.799583 0.834295 0.845947 0.862224 0.875916 0.925559 0.958380 0.987161 1.062093 1.064945 1.102103 1.157813 1.173679 1.214729 1.275931 1.602279 1.634845 1.750199 22.307482 22.475573 22.585609 22.657742 41.461399 41.468972 41.538725 29.116974 29.116440 29.119368 15.960736 15.958654 15.959202 15.956317 2.472208 2.703679 2.574596 1.731784 1.745295 1.698513 1.852225 1.640177 1.448379 1.377573 1.530760 1.471347 1.342450 1.498519 1.550177 2.052456 2.271373 2.071205 2.191729 2.263005 1.662492 1.814300 1.801640 1.579137 1.770396 1.683059 1.350687 1.693005 1.388169 1.713355 2.016993 1.639618 0.986971 1.751908 1.639684 1.035546 1.548507 1.136566 1.617264 1.477154 1.604448 1.918394 2.565237 1.528543 2.319980 1.455247 1.559627 2.629482 2.988011 2.509248 2.661579 2.448527 2.662859 2.662775 2.797685 2.812115 3.220634 2.975903 2.962806 2.783601 2.863967 2.918818 2.583729 2.649433 2.648625 2.647640 2.707866 2.818364 2.879923 4.752520 4.883552 5.349215 57.391916 57.408352 57.379070 57.399683 105.852963 105.851826 105.842092 3.806752659716D+02 PT504.600S Fri Sep 8 14:57:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.251030 -0.419680 -0.433003 -0.275411 -0.343471 0.431124 -0.754786 0.197968 0.239959 0.203313 0.234789 0.338513 0.243876 0.207562 0.380278 0.00000 -9.94918 -9.88110 -1.00953 -0.94865 -0.93231 -0.71081 -0.65754 -0.57405 -0.55993 -0.48699 -0.45957 -0.43854 -0.41864 -0.38756 -0.37132 -0.36966 -0.33515 -0.32476 -0.30038 -0.28145 -0.26375 -0.22815 -0.18501 0.00050 0.01230 0.02852 0.07052 0.10051 0.11939 0.13285 0.13712 0.14565 0.15933 0.17722 0.20266 0.21624 0.22216 0.25469 0.26992 0.28693 0.29617 0.31981 0.33215 0.35302 0.38209 0.40279 0.40569 0.41383 0.47213 0.50641 0.55903 0.63287 0.65383 0.66296 0.73570 0.76974 0.79958 0.83430 0.84595 0.86222 0.87592 0.92556 0.95838 0.98716 1.06209 1.06494 1.10210 1.15781 1.17368 1.21473 1.27593 1.60228 1.63484 1.75020 22.30748 22.47557 22.58561 22.65774 41.46140 41.46897 41.53873 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|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 -18.80555 -18.79657 -18.76758 -10.01534 -9.95518 -9.94918 -9.88110 -1.00953 -0.94865 -0.93231 -0.71081 -0.65754 -0.57405 -0.55993 -0.48699 -0.45957 -0.43854 -0.41864 -0.38756 -0.37132 -0.36966 -0.33515 -0.32476 -0.30038 -0.28145 -0.26375 -0.22815 -0.18501 0.00050 0.01230 0.02852 0.07052 0.10051 0.11939 0.13285 0.13712 0.14565 0.15933 0.17722 0.20266 0.21624 0.22216 0.25469 0.26992 0.28693 0.29617 0.31981 0.33215 0.35302 0.38209 0.40279 0.40569 0.41383 0.47213 0.50641 0.55903 0.63287 0.65383 0.66296 0.73570 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0.49129 -0.68558 -0.80875 -0.85560 0.43666 -0.62899 0.33581 -0.08618 0.62874 0.27705 0.60780 0.09200 0.07536 -0.01142 0.00748 0.15537 -0.30247 -0.00161 -0.03759 0.01258 -0.00283 -0.00337 -0.02920 -0.01766 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.94447 0.89416 0.95546 1.17324 1.31006 0.14931 0.40329 0.46518 1.13238 0.85948 0.94896 0.90763 1.11468 1.15759 1.15713 0.39862 0.37461 0.38964 1.13230 0.85948 0.94712 0.89389 1.12090 1.02692 1.31256 0.34243 0.28394 0.53493 1.17446 0.81415 0.75382 0.60534 0.74407 0.85782 0.97409 0.02015 0.10518 0.19751 1.17441 0.81422 0.74557 0.60957 0.74546 0.86247 0.97805 0.05084 0.10816 0.24540 1.17457 0.81429 0.79515 0.16929 0.84789 0.76339 0.85026 -0.01299 -0.01036 0.18817 1.17422 0.81454 0.72907 0.56558 0.89125 0.92184 0.87179 0.15873 0.23914 0.34871 0.51308 0.27121 0.51252 0.25460 0.51308 0.28053 0.51547 0.24817 0.49026 0.17124 0.50554 0.25416 0.50853 0.27693 0.47975 0.14759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.286901 -0.440729 -0.454468 -0.246597 -0.334124 0.420335 -0.714867 0.215713 0.232882 0.206392 0.236359 0.338506 0.240300 0.214537 0.372661 0.00000 -6.01585351e-01 -7.03446536e-01 3.91432516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5291 -1.7880 0.9949 2.5544 -40.5451 -40.1522 -43.3221 2.6015 6.1730 -1.6178 0.7947 1.1876 -1.9823 2.6015 6.1730 -1.6178 -51.1624 -3.1459 -5.3906 -2.5166 -23.4558 18.4683 9.6134 -1.9156 -3.1450 -3.9323 -1162.1238 -177.6267 -62.5469 22.0798 73.7743 14.1344 3.6244 3.8758 8.1095 -177.3610 -207.8730 -42.2677 -17.5693 6.7799 5.2383 0 -382.3785426 8.914E-9 1.112E-5 0.590877,0.882922,-1.473799,1.9341436,4.5894918,-1.2028241 C01 [X(C4H8O3)] -0.6015854 -0.7034465 0.3914325 @ 0.000017494 0.000003265 0.000019098 -0.000028845 0.000010218 -0.000001757 -0.000006590 0.000013817 -0.000000361 0.000006434 -0.000000590 -0.000011570 0.000026670 -0.000011332 -0.000007171 -0.000029250 -0.000013083 0.000008449 0.000019644 -0.000010841 -0.000005038 0.000005218 0.000005567 0.000001509 -0.000005547 -0.000009670 0.000005088 -0.000008656 0.000010953 -0.000001945 0.000007703 -0.000003434 -0.000007795 0.000001865 0.000007903 0.000001773 -0.000005242 -0.000001949 -0.000015312 -0.000001427 0.000002144 0.000004988 0.000000529 -0.000002969 0.000010045 96.041 AuxInfo=1/0/N:7,5,4,6,2,3,1/CRV:1.3,4.3/rA:15OOOCCC3C3HHHHHHHH/rB:;;s1;s2s4;s1s3;s6;s4;s4;s5;s5;s2;s7;s7;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000168712 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.041 0 1 AuxInfo=1/0/N:7,5,4,6,2,3,1/CRV:1.3,4.3/rA:15OOOCCC3C3HHHHHHHH/rB:;;s1;s2s4;s1s3;s6;s4;s4;s5;s5;s2;s7;s7;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12004.inp" -scrdir="/scratch/" chk=000168712-Freq.chk nprocshared=4 mem=7GB #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 000168712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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| 0.000143 0.000036 0.129781 0.044113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050499e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 303.2453038359 86 200 86 28 28 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 96.041 AuxInfo=1/0/N:7,5,4,6,2,3,1/CRV:1.3,4.3/rA:15OOOCCC3C3HHHHHHHH/rB:;;s1;s2s4;s1s3;s6;s4;s4;s5;s5;s2;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.720097 0.000000 2.315934 5.049304 0.000000 1.484714 2.465731 2.663915 0.000000 2.400998 1.470013 4.159238 1.534352 0.000000 1.383288 4.904850 1.409677 2.463263 3.708689 0.000000 2.402018 6.074928 2.462341 3.710393 4.774403 1.358635 0.000000 2.128548 2.761668 2.513938 1.106393 2.198841 2.786789 4.128638 0.000000 2.137540 2.737365 2.749712 1.105291 2.187438 2.743347 3.924105 1.799068 0.000000 2.608168 2.148466 4.505902 2.179069 1.108688 3.950945 4.926039 2.560385 3.102191 0.000000 2.673974 2.054236 4.651460 2.178650 1.100512 3.965092 4.820689 3.107990 2.506426 1.794772 0.000000 4.031078 0.990571 5.082309 2.722662 2.026741 5.133889 6.386007 2.608395 3.129641 2.388795 2.884629 0.000000 2.652316 6.236669 3.432593 4.077017 4.842603 2.123572 1.089739 4.672048 4.357630 4.907068 4.695408 6.654313 0.000000 3.395367 7.022544 2.760292 4.595173 5.778960 2.143255 1.092678 4.873119 4.713988 5.943621 5.870064 7.277091 1.875818 0.000000 3.166022 6.009837 0.988279 3.630456 5.128715 1.979475 2.546909 3.475718 3.593367 5.474604 5.561441 6.040659 3.624157 2.430258 0.000000 C4H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:7,5,4,6,2,3,1/CRV:1.3,4.3/rA:15OOOCCC3C3HHHHHHHH/rB:;;s1;s2s4;s1s3;s6;s4;s4;s5;s5;s2;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 7.5813279 1.1280502 1.0025404 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= 1649 LenP2D= 6077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.98D-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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.198618443845 -382.216306190542 -0.017687746697 -382.357001863885 -0.140695673343 -382.372010356246 -0.015008492361 -382.377568220743 -0.005557864497 -382.378589672520 -0.001021451777 -382.378607651320 -0.000017978800 -382.378610124189 -0.000002472869 -382.378533551381 0.000076572808 -382.378533554206 -0.000000002824 -382.378533619289 -0.000000065083 -382.378533626047 -0.000000006758 -382.378533626576 -0.000000000529 -382.378533626584 -0.000000000008 -382.378533626592 -0.000000000008 -382.378533626593 0.000000000000 -382.378533627 16 3.806752446595e+02 -1.503452128274e+03 4.371530461523e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 939524096 MDV= 932482742 LenX= 932482742 LenY= 932474905 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7934402. 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= 3.38D-15 2.08D-09 XBig12= 9.68D+01 7.09D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 3.00D+01 1.85D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 1.85D-01 8.82D-02. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 3.65D-05 1.17D-03. 23 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 4.12D-09 1.13D-05. 3 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 2.44D-13 6.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.844 -8.926 54.732 -2.623 1.916 35.519 118.750 -23.356 93.962 -4.793 4.416 53.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT204.300S Fri Sep 8 14:58:09 2017 -18.80555 -18.79657 -18.76759 -10.01534 -9.95518 -9.94918 -9.88111 -1.00953 -0.94865 -0.93231 -0.71081 -0.65754 -0.57405 -0.55993 -0.48699 -0.45957 -0.43854 -0.41864 -0.38756 -0.37132 -0.36967 -0.33516 -0.32476 -0.30038 -0.28145 -0.26375 -0.22814 -0.18501 0.00050 0.01230 0.02852 0.07052 0.10052 0.11939 0.13286 0.13712 0.14566 0.15933 0.17722 0.20266 0.21625 0.22215 0.25472 0.26993 0.28691 0.29616 0.31981 0.33213 0.35302 0.38209 0.40284 0.40570 0.41384 0.47214 0.50640 0.55904 0.63286 0.65383 0.66296 0.73571 0.76974 0.79958 0.83430 0.84595 0.86223 0.87592 0.92555 0.95838 0.98716 1.06209 1.06493 1.10210 1.15781 1.17366 1.21472 1.27594 1.60228 1.63487 1.75021 22.30747 22.47557 22.58561 22.65773 41.46141 41.46897 41.53872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.286912 -0.440738 -0.454490 -0.246523 -0.334109 0.420334 -0.714873 0.215697 0.232851 0.206378 0.236352 0.338510 0.240326 0.214535 0.372664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O C C C C -0.286912 -0.102229 -0.081826 0.202024 0.108620 0.420334 -0.260012 0.00000 6.05242834e-01 7.42133838e-01 3.04649954e-01 7.88435967e+01 -8.92597257e+00 5.47321752e+01 -2.62287757e+00 1.91601289e+00 3.55194081e+01 -31.6906 -7.1420 -5.5876 -0.0008 -0.0007 0.0011 30.8963 52.8342 117.2437 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 17.8947 52.5885 117.2309 136.5852 304.2105 310.8477 335.0554 343.0638 474.2055 550.7443 607.2469 638.2633 786.1372 810.5963 826.8564 902.4698 970.3745 1025.7426 1053.4626 1075.7603 1105.7178 1149.4741 1262.1027 1297.5682 1314.9651 1350.4447 1386.0981 1416.3859 1470.8990 1483.7410 1663.5198 2990.0523 2998.7908 3065.6631 3109.0631 3140.3594 3257.9065 3564.1550 3604.7154 1.9924 5.0834 3.3213 4.3750 1.6210 2.0162 1.3766 2.1936 2.8919 4.8958 5.4283 1.1039 1.3338 1.0967 7.2275 2.3632 4.2699 3.5491 1.5447 2.3057 1.8000 1.1660 1.1925 1.3255 1.8412 1.3167 1.3095 1.2184 1.0759 1.0849 6.6698 1.0671 1.0575 1.1055 1.1007 1.0629 1.1147 1.0664 1.0658 0.0004 0.0083 0.0269 0.0481 0.0884 0.1148 0.0911 0.1521 0.3831 0.8749 1.1794 0.2650 0.4857 0.4246 2.9114 1.1340 2.3689 2.2001 1.0100 1.5721 1.2966 0.9077 1.1192 1.3149 1.8758 1.4148 1.4824 1.4402 1.3715 1.4072 10.8748 5.6211 5.6029 6.1213 6.2687 6.1757 6.9710 7.9817 8.1592 6.1605 4.4962 16.8234 6.5480 43.2255 119.5891 139.8324 28.9822 13.7191 3.5521 3.1061 25.6284 148.4617 5.3265 2.5090 43.3187 76.1143 165.0807 1.3453 96.2790 165.9082 13.8771 5.1349 17.1670 127.1346 23.6233 1.9145 6.7211 1.6247 8.3324 360.1811 30.5244 54.2283 21.9261 35.6938 3.3613 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