Gaussian 09 GINC-KIMIK2027 CBGUSER 000094292 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 76.05290000000001 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:1.3,3.3/rA:16OCCCC3C3HHHHHHHHHH/rB:;s1s2;s2;s2;s5;s2;s3;s3;s4;s4;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24371.inp" -scrdir="/scratch/" chk=000094292.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 000094292 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 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 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 3 14 3 4 5 7 8 9 10 11 12 6 13 15 16 1.4229 0.9725 1.5322 1.5286 1.5097 1.098 1.0956 1.0952 1.0954 1.0957 1.0961 1.338 1.0876 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 3 3 3 3 4 4 5 1 1 1 2 2 8 2 2 2 10 10 11 2 2 6 5 5 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 4 5 7 5 7 7 2 8 9 8 9 9 10 11 12 11 12 12 6 13 13 15 16 16 107.5009 110.3736 110.6364 108.417 109.6475 108.5635 109.1567 109.6423 107.8963 108.3715 111.5849 111.2052 108.0243 110.6155 111.0102 111.6273 107.6756 107.8561 107.8979 124.0048 117.5734 118.4218 120.4136 121.571 118.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 14 14 14 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 4 4 7 7 2 2 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 2 8 9 1 8 9 1 8 9 1 8 9 10 11 12 10 11 12 10 11 12 6 13 6 13 6 13 15 16 15 16 -59.986 178.2969 61.5624 179.9271 -60.5947 60.0968 -58.5311 60.9471 -178.3614 61.1375 -179.3843 -58.6927 -59.463 -178.9341 60.6406 178.4109 58.9399 -61.4854 59.2372 -60.2339 179.3408 119.3583 -60.6231 -118.6726 61.3459 0.1354 -179.846 -179.9824 -0.0152 -0.0011 179.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7906 LenC2= 1577 LenP2D= 6058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.69D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00269 0.00397 0.00482 0.01658 0.02849 0.03167 0.04144 0.04932 0.05164 0.05512 0.05569 0.05600 0.05907 0.12141 0.14027 0.15690 0.15951 0.16001 0.16010 0.16039 0.16123 0.16574 0.17159 0.17913 0.22012 0.22142 0.28847 0.30500 0.32020 0.33944 0.34134 0.34159 0.34218 0.34301 0.34889 0.35083 0.35454 0.35639 0.45756 0.52499 0.59511 RFO step: Lambda=-2.96681415D-08. 1 2 3 0.00166587 0.00000190 0.00000000 0.00000145 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.77327 1.87190 2.92913 2.93598 2.86794 2.10019 2.08766 2.10202 2.09132 2.08521 2.09097 2.56242 2.08231 2.07046 2.07472 1.90293 1.90723 1.94742 1.89240 1.93553 1.88921 1.89058 1.98807 1.82340 1.93248 1.92233 1.90447 1.88976 1.93971 1.93186 1.93366 1.89104 1.88354 1.88210 2.18592 2.01435 2.08284 2.12417 2.12276 2.03626 -0.80814 -2.90650 1.34593 -3.09894 -1.05713 1.01504 -0.95212 1.08968 -3.12133 1.12858 -3.11280 -1.04063 -0.97165 -3.07386 1.12232 -3.12552 1.05545 -1.03155 1.08602 -1.01620 -3.10320 2.23235 -0.92238 -1.92025 1.20821 0.15057 -3.00416 3.12167 -0.02033 -0.00631 3.13487 0.00002 0.00001 0.00001 0.00003 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00028 0.00010 0.00021 -0.00018 -0.00005 0.00004 0.00005 0.00003 -0.00001 0.00001 0.00004 -0.00006 0.00005 -0.00001 0.00003 0.00007 -0.00030 -0.00005 -0.00001 0.00020 0.00018 -0.00002 0.00008 0.00012 0.00003 -0.00004 -0.00032 0.00014 -0.00004 0.00011 -0.00004 0.00003 -0.00003 -0.00004 0.00006 -0.00019 0.00012 0.00011 -0.00007 -0.00005 0.00178 0.00169 0.00145 -0.00039 -0.00021 -0.00025 -0.00038 -0.00020 -0.00024 -0.00044 -0.00025 -0.00029 0.00071 0.00062 0.00063 0.00084 0.00075 0.00076 0.00064 0.00055 0.00055 -0.00174 -0.00152 -0.00202 -0.00180 -0.00169 -0.00147 0.00036 0.00043 0.00014 0.00020 0.00005 -0.00009 0.00004 0.00011 -0.00009 -0.00004 -0.00005 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00012 0.00008 0.00007 -0.00017 -0.00002 -0.00001 0.00005 0.00009 -0.00001 -0.00002 -0.00008 0.00003 -0.00001 0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00005 0.00003 -0.00008 -0.00001 0.00004 -0.00004 0.00083 0.00089 0.00092 -0.00035 -0.00037 -0.00042 -0.00028 -0.00029 -0.00034 -0.00029 -0.00031 -0.00035 -0.00017 -0.00017 -0.00016 -0.00030 -0.00029 -0.00029 -0.00033 -0.00033 -0.00032 -0.00140 -0.00152 -0.00126 -0.00138 -0.00126 -0.00138 -0.00017 0.00024 -0.00005 0.00036 -0.00023 0.00002 0.00025 -0.00007 -0.00015 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00007 0.00004 -0.00002 0.00001 -0.00004 -0.00022 0.00002 -0.00018 0.00018 0.00017 0.00003 0.00018 0.00011 0.00001 -0.00012 -0.00028 0.00013 -0.00003 0.00015 -0.00006 0.00000 -0.00001 -0.00006 0.00012 -0.00016 0.00004 0.00011 -0.00002 -0.00008 0.00261 0.00259 0.00237 -0.00075 -0.00058 -0.00067 -0.00066 -0.00049 -0.00057 -0.00073 -0.00056 -0.00064 0.00054 0.00045 0.00047 0.00055 0.00046 0.00047 0.00030 0.00021 0.00023 -0.00314 -0.00304 -0.00327 -0.00317 -0.00295 -0.00284 0.00019 0.00067 0.00009 0.00056 2.77305 1.87192 2.92937 2.93591 2.86780 2.10020 2.08766 2.10202 2.09130 2.08522 2.09098 2.56235 2.08235 2.07044 2.07474 1.90288 1.90701 1.94744 1.89221 1.93571 1.88938 1.89061 1.98825 1.82351 1.93249 1.92221 1.90419 1.88989 1.93968 1.93202 1.93360 1.89104 1.88353 1.88204 2.18603 2.01419 2.08289 2.12427 2.12274 2.03618 -0.80553 -2.90391 1.34830 -3.09969 -1.05772 1.01438 -0.95278 1.08919 -3.12190 1.12785 -3.11336 -1.04127 -0.97110 -3.07341 1.12279 -3.12497 1.05591 -1.03108 1.08632 -1.01598 -3.10297 2.22921 -0.92542 -1.92352 1.20504 0.14763 -3.00700 3.12186 -0.01967 -0.00622 3.13543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.006420 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229077e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 3 14 3 4 5 7 8 9 10 11 12 6 13 15 16 1.4676 0.9906 1.55 1.5537 1.5176 1.1114 1.1047 1.1123 1.1067 1.1034 1.1065 1.356 1.1019 1.0956 1.0979 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 3 3 3 3 4 4 5 1 1 1 2 2 8 2 2 2 10 10 11 2 2 6 5 5 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 4 5 7 5 7 7 2 8 9 8 9 9 10 11 12 11 12 12 6 13 13 15 16 16 109.0296 109.2762 111.5789 108.4263 110.8978 108.244 108.3224 113.9081 104.4733 110.7232 110.1413 109.1183 108.275 111.1374 110.6876 110.7903 108.3484 107.9189 107.8364 125.2439 115.4138 119.3381 121.7057 121.6253 116.669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 14 14 14 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 4 4 7 7 2 2 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 2 8 9 1 8 9 1 8 9 1 8 9 10 11 12 10 11 12 10 11 12 6 13 6 13 6 13 15 16 15 -46.3032 -166.5302 77.1159 -177.556 -60.5693 58.1577 -54.5527 62.4341 -178.8389 64.6627 -178.3506 -59.6235 -55.6712 -176.1194 64.304 -179.079 60.4729 -59.1037 62.2244 -58.2237 -177.8003 127.9041 -52.8486 -110.022 69.2253 8.6272 -172.1255 178.8584 -1.165 -0.3617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:1.3,3.3/rA:16OCCCC3C3HHHHHHHHHH/rB:;s1s2;s2;s2;s5;s2;s3;s3;s4;s4;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.416219 0.000000 1.422936 1.532193 0.000000 3.762402 1.528647 2.513005 0.000000 2.877489 1.509696 2.501454 2.483517 0.000000 3.537631 2.515747 3.560167 3.538260 1.338038 0.000000 2.662859 1.098030 2.148563 2.147359 2.138412 2.619323 0.000000 2.045269 2.186997 1.095571 2.783157 2.779136 3.997823 3.074704 0.000000 2.050971 2.181958 1.095176 2.773318 3.460638 4.470735 2.489787 1.772624 0.000000 4.069796 2.171611 2.758498 1.095424 3.442805 4.450560 2.483587 3.127138 2.566899 0.000000 4.582048 2.176807 3.474762 1.095737 2.732713 3.485711 2.496067 3.795962 3.777812 1.769032 0.000000 4.093742 2.184758 2.783437 1.096060 2.762471 3.977692 3.074246 2.604821 3.142200 1.771329 1.772052 0.000000 3.308285 2.232054 2.854406 2.838519 1.087585 2.087689 3.104570 2.696827 3.873919 3.856879 3.156905 2.679239 0.000000 0.972465 2.564834 1.950047 3.971007 3.155794 3.551953 2.386807 2.844462 2.295262 4.179022 4.674015 4.527339 3.835685 0.000000 4.305474 3.498918 4.434069 4.410470 2.106108 1.084500 3.700705 4.704447 5.417211 5.395628 4.285142 4.681372 2.404792 4.408725 0.000000 3.728199 2.769497 3.862532 3.842401 2.117829 1.084290 2.414721 4.536650 4.605499 4.586817 3.704492 4.519089 3.067287 3.450206 1.859167 0.000000 3.8400927 3.1367889 1.9137199 -9.88242 -0.93866 -0.74021 -0.66787 -0.61201 -0.55044 -0.50452 -0.45118 -0.41989 -0.39994 -0.38290 -0.36694 -0.34322 -0.33512 -0.30612 -0.29066 -0.26678 -0.22280 -0.21027 -0.01469 0.05028 0.09121 0.10712 0.12416 0.13478 0.14339 0.15479 0.15927 0.18859 0.19438 0.19957 0.21125 0.21655 0.24620 0.25694 0.27135 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-0.02317 -0.03401 -0.00011 0.04649 0.06313 -0.08032 -0.03510 0.04477 0.02572 -0.10040 -0.11600 -0.00693 0.00693 0.00688 -0.01643 0.14340 -0.04423 -0.69080 -0.62150 -0.41726 0.08063 0.41864 -0.01951 -0.70586 -0.11818 -1.22551 -0.22120 -0.21149 0.26679 -0.42184 -0.56605 -0.76685 0.24676 1.12005 0.45476 0.22261 -0.43273 0.67890 0.59278 -0.15200 -0.04276 0.00471 1.78502 -2.63506 -1.00829 -0.77052 0.42450 -0.53844 -0.66090 -0.17493 -0.59548 -0.54017 0.00344 -0.11135 1.25187 0.13463 -0.02915 -0.47681 1.77763 1.34356 -1.20519 1.32091 2.37821 0.53937 -0.06420 0.05520 0.02606 0.06383 0.06286 0.03583 -0.00001 -0.00002 -0.00023 -0.00022 -0.00004 -0.00035 0.00146 0.03206 0.07785 -0.00427 -0.07393 -0.12175 0.06300 0.10324 -0.09593 0.02372 -0.05948 -0.01583 -0.18212 0.00879 0.12439 0.00833 -0.00473 -0.00923 -0.00037 -0.00951 0.04939 -0.02480 0.00184 -0.00974 0.04182 0.02203 0.08225 -0.02606 0.00725 -0.00011 0.06853 -0.03567 0.14258 0.00689 0.04402 0.04250 0.01272 -0.00140 -0.06223 0.09452 0.06696 -0.08013 -0.05610 -0.00604 -0.00314 0.02602 0.04888 0.09419 -0.09270 0.03107 -0.02952 -0.09370 0.17853 -0.02354 0.19122 0.14626 -0.16886 0.32898 -0.44311 -0.26402 0.16714 0.15366 -0.04857 0.78259 -0.93145 -0.20965 0.59649 -0.00319 0.02295 -0.00726 0.00135 0.00588 -0.00653 0.00086 0.00044 0.00021 0.00197 -0.00044 0.00033 0.00115 -0.01162 0.00300 0.01951 0.00054 -0.03979 -0.05640 0.01754 0.04583 -0.02942 0.00838 -0.02893 -0.01829 -0.12450 0.00774 0.11039 0.00612 -0.01117 -0.01823 0.00337 -0.06060 0.25035 -0.46025 -0.14624 -0.02516 0.14698 0.21404 0.85417 -0.59483 -0.17220 -0.13373 0.64963 -0.51552 1.59031 0.23915 0.39584 0.75464 0.01689 -0.08925 -1.08927 0.63877 0.65847 -1.07116 -0.80788 0.10411 0.01070 -0.05086 -1.80928 2.49103 0.50754 0.77671 -0.26920 0.03516 -0.43698 0.33461 -0.63585 -0.45966 0.70513 -0.56904 0.72890 0.38269 -0.55917 -0.17587 -0.11493 -1.88186 2.08503 -0.08418 -2.73527 -0.39010 -0.06143 -0.02116 -0.02512 -0.06458 0.06371 -0.03587 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 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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|15 H 1S|2S|16 H 1S|2S 1.13228 0.85954 0.94480 0.88923 1.35621 1.04793 1.06278 0.53487 0.31008 0.26854 1.17430 0.81409 0.73285 0.55438 0.87036 0.87311 0.90129 0.04669 0.09135 0.14830 1.17437 0.81423 0.74595 0.59220 0.91122 0.73382 0.96312 0.11655 0.05534 0.24262 1.17422 0.81433 0.72561 0.68830 0.93006 0.86855 0.92435 0.24045 0.12797 0.21976 1.17448 0.81410 0.76466 0.40999 0.84464 0.81137 0.92384 0.06876 0.11194 0.06309 1.17442 0.81426 0.75578 0.57370 0.87366 0.82583 0.93147 0.21228 0.22866 0.22916 0.52082 0.26992 0.51980 0.26766 0.52326 0.28055 0.51506 0.27048 0.51320 0.25244 0.51367 0.27356 0.52073 0.24931 0.50012 0.16848 0.51818 0.26202 0.51919 0.25942 0.2415 1.6297 -1.2830 2.0881 -40.2790 -41.1640 -33.8143 -3.8762 2.5239 2.7667 -1.8599 -2.7449 4.6048 -3.8762 2.5239 2.7667 1.4687 -3.3988 0.9738 4.2812 -0.3401 -2.4227 -2.5612 -5.7458 -4.4326 -4.3326 -454.9339 -385.4498 -79.4782 -14.8861 9.5585 3.6555 2.5399 1.1882 3.0087 -135.7520 -78.6307 -71.0232 1.5358 7.9076 4.6710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:1.3,3.3/rA:16OCCCC3C3HHHHHHHHHH/rB:;s1s2;s2;s2;s5;s2;s3;s3;s4;s4;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.529837 0.000000 1.467554 1.550027 0.000000 3.865954 1.553655 2.531094 0.000000 2.983525 1.517649 2.536963 2.529672 0.000000 3.796103 2.552836 3.674683 3.546957 1.355973 0.000000 2.816264 1.111374 2.174108 2.174886 2.144499 2.655003 0.000000 2.045622 2.191417 1.104741 2.775165 2.811726 4.101428 3.095162 0.000000 2.132205 2.183869 1.112343 2.742350 3.489334 4.569389 2.495728 1.796787 0.000000 4.152236 2.208763 2.752495 1.106681 3.496103 4.491565 2.541096 3.084433 2.496581 0.000000 4.709532 2.200616 3.499725 1.103444 2.794196 3.465196 2.506528 3.805057 3.742792 1.791971 0.000000 4.173068 2.204215 2.817902 1.106494 2.786213 3.956821 3.103267 2.607552 3.151150 1.789575 1.786022 0.000000 3.256551 2.225497 2.809298 2.923726 1.101914 2.125335 3.107923 2.641164 3.843618 3.922249 3.305288 2.744121 0.000000 0.990568 2.627095 2.020625 4.085707 3.087582 3.596175 2.513139 2.870609 2.509042 4.350522 4.780659 4.610535 3.638219 0.000000 4.544555 3.549336 4.555594 4.444759 2.144921 1.095640 3.747077 4.822279 5.528522 5.455883 4.301806 4.680402 2.471862 4.405207 0.000000 4.099496 2.824002 4.026712 3.823123 2.145995 1.097897 2.468548 4.682427 4.747655 4.614114 3.610720 4.480594 3.114689 3.647220 1.866979 0.000000 3.8469681 2.8725746 1.8087294 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 1596 NPrTT= 7906 LenC2= 1576 LenP2D= 6021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.91D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -271.174233294958 -271.225261675893 -0.051028380935 -271.340401182069 -0.115139506176 -271.345302672843 -0.004901490774 -271.346881079018 -0.001578406175 -271.347103132728 -0.000222053710 -271.347112057526 -0.000008924798 -271.347112757524 -0.000000699998 -271.347208075505 -0.000095317981 -271.347208118098 -0.000000042593 -271.347208117866 0.000000000231 -271.347208118914 -0.000000001048 -271.347208118959 -0.000000000046 -271.347208118980 -0.000000000021 -271.347208118982 -0.000000000002 -271.347208119 15 2.703165467349e+02 -1.114576843682e+03 3.318971923391e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.50238723e-02 6.41157820e-01 -5.04760756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010894274 -0.027267054 0.013825725 0.004015926 0.006554813 0.011674086 0.002372163 0.010222125 -0.002005526 0.000746724 0.006862659 -0.003281237 -0.008647451 0.004409272 -0.004127984 0.009219225 -0.006355721 -0.001336310 0.001335102 -0.002706888 -0.007272464 0.000949457 -0.001680046 0.005523083 -0.005532162 0.013070915 -0.003497020 -0.005319342 0.005333261 -0.002838422 0.004991392 0.001832882 -0.001066383 -0.000316714 0.000897225 0.006461128 -0.002755266 0.002867675 0.009156071 0.001984207 -0.007025342 -0.014415337 0.006676217 -0.004824390 0.001515177 0.001174796 -0.002191387 -0.008314588 0.027267054 0.007377711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -271.353094102813 -271.353101973048 -0.000007870235 -271.353101881932 0.000000091117 -271.353102048330 -0.000000166398 -271.353102050176 -0.000000001846 -271.353102050808 -0.000000000632 -271.353102050818 -0.000000000010 -271.353102050824 -0.000000000007 -271.353102051 8 2.699239814575e+02 -1.105260565031e+03 3.274647217965e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 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 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 -18.752402 -9.941170 -9.913969 -9.905197 -9.892874 -9.891825 -0.919649 -0.737364 -0.666397 -0.609801 -0.551886 -0.502048 -0.443638 -0.417445 -0.393581 -0.377403 -0.362943 -0.345356 -0.338020 -0.307596 -0.292073 -0.268247 -0.225301 -0.212244 -0.023407 0.045020 0.088673 0.102014 0.120741 0.126802 0.132984 0.145699 0.149338 0.175920 0.187916 0.194781 0.205085 0.208376 0.241864 0.254670 0.267887 0.288259 0.308041 0.316986 0.323541 0.345711 0.355916 0.392167 0.403593 0.431481 0.443208 0.479406 0.497802 0.568212 0.596006 0.652678 0.689963 0.792704 0.830705 0.859781 0.925574 0.948358 0.959431 1.002279 1.042478 1.046333 1.073959 1.136171 1.148400 1.174142 1.207676 1.293377 1.370339 1.642109 22.392316 22.515759 22.597535 22.654153 22.691558 41.489929 29.118975 15.960094 15.958386 15.956920 15.957295 15.956964 2.537815 1.460697 1.523101 1.545108 1.437584 1.194747 1.430915 1.103075 1.171928 1.180888 1.246703 1.216707 1.145839 1.318555 1.224931 1.924595 1.192102 2.198066 1.347162 1.441927 1.083803 1.196773 1.121675 1.227522 1.294498 1.146119 1.369448 1.109983 1.131654 1.573460 1.329249 1.185582 1.176916 1.281993 1.135503 1.414893 1.502170 1.423092 1.214603 1.566606 1.308588 2.030656 2.446027 2.232272 1.543231 1.980379 1.681438 2.241064 2.611384 2.317897 2.500133 2.671316 3.035458 3.115828 3.116407 2.995396 2.978317 2.648878 2.580710 2.736002 2.609526 2.583491 2.611145 2.606574 2.648560 2.756833 2.895886 4.742213 57.400751 57.400337 57.398721 57.381040 57.397612 105.851696 2.699239814575D+02 PT334.200S 2017-06-21T10:01:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C H H H H H H H H H H -0.406269 -0.206717 -0.349413 -0.713602 0.013114 -0.619228 0.209261 0.212537 0.196191 0.214459 0.234358 0.212766 0.229960 0.331399 0.219797 0.221388 0.00000 -9.89183 -0.91965 -0.73736 -0.66640 -0.60980 -0.55189 -0.50205 -0.44364 -0.41744 -0.39358 -0.37740 -0.36294 -0.34536 -0.33802 -0.30760 -0.29207 -0.26825 -0.22530 -0.21224 -0.02341 0.04502 0.08867 0.10201 0.12074 0.12680 0.13298 0.14570 0.14934 0.17592 0.18792 0.19478 0.20508 0.20838 0.24186 0.25467 0.26789 0.28826 0.30804 0.31699 0.32354 0.34571 0.35592 0.39217 0.40359 0.43148 0.44321 0.47941 0.49780 0.56821 0.59601 0.65268 0.68996 0.79270 0.83071 0.85978 0.92557 0.94836 0.95943 1.00228 1.04248 1.04633 1.07396 1.13617 1.14840 1.17414 1.20768 1.29338 1.37034 1.64211 22.39232 22.51576 22.59753 22.65415 22.69156 41.48993 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 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0.35784 -0.06340 0.05659 0.04360 0.06562 0.04484 0.02373 -0.00002 -0.00007 -0.00021 -0.00021 -0.00003 -0.00033 0.00123 0.03191 0.07739 -0.00587 0.08058 -0.11820 -0.05474 0.11022 -0.09443 0.02574 -0.05254 0.00809 -0.17678 0.03895 0.12338 -0.00763 -0.00169 -0.00698 -0.00039 -0.00474 0.05654 -0.02459 0.00723 -0.01072 0.00716 0.04155 0.09070 -0.02352 0.04282 -0.00581 0.05627 0.05646 -0.12528 -0.02622 0.05258 -0.03583 -0.02985 -0.07804 -0.02147 0.07925 0.05071 0.08539 -0.06179 0.00115 0.01600 -0.00267 0.06462 0.12669 -0.06158 0.01127 0.03137 0.02014 0.17950 -0.03563 0.22167 0.16472 0.02039 0.43589 -0.21338 -0.32308 0.23460 0.17724 -0.02986 -1.04805 0.66531 -0.27194 0.48020 0.02513 0.02207 -0.00522 -0.00172 0.00510 -0.00560 0.00161 0.00040 0.00028 0.00199 -0.00054 0.00046 0.00125 -0.00684 0.00041 0.01941 -0.00028 0.04241 -0.05501 -0.01497 0.05254 -0.03607 0.01670 -0.02545 -0.00059 -0.12843 0.03571 0.11562 -0.00549 0.00001 -0.01008 0.00244 -0.11682 0.29669 -0.42902 -0.14446 -0.13941 -0.19792 0.29388 0.84050 -0.54087 0.24606 -0.03157 0.60019 0.74253 -1.30875 -0.42555 0.48765 -0.49614 -0.34040 -1.26438 -0.21239 0.36060 0.52213 0.97329 -0.88061 0.05664 0.16303 -0.22911 -1.67170 2.29149 0.82742 -0.59480 0.30768 0.05983 -0.35510 0.41606 -0.70449 -0.66226 -0.27690 -0.81088 0.28935 0.41298 -0.61667 -0.32247 -0.12884 2.46722 -1.44198 0.03770 -2.39554 -0.33890 -0.06157 -0.02307 -0.02004 -0.06290 0.07385 -0.02951 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 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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|15 H 1S|2S|16 H 1S|2S 1.13237 0.85949 0.94859 0.90119 1.31374 1.01424 1.10624 0.52268 0.30418 0.32727 1.17434 0.81413 0.72962 0.57608 0.86191 0.86151 0.89875 0.05148 0.09334 0.15434 1.17445 0.81424 0.74427 0.60826 0.89418 0.72072 0.95598 0.12150 0.05817 0.21967 1.17427 0.81435 0.72517 0.69631 0.92548 0.85388 0.92005 0.23595 0.12589 0.21913 1.17452 0.81413 0.76417 0.42661 0.84855 0.79331 0.91911 0.04815 0.13147 0.06538 1.17445 0.81430 0.75397 0.59127 0.87247 0.81400 0.92426 0.19752 0.25066 0.21710 0.51487 0.28125 0.51569 0.27990 0.51521 0.29505 0.51006 0.27701 0.50992 0.25713 0.50942 0.27793 0.51437 0.26406 0.48978 0.17851 0.51285 0.26923 0.51303 0.27196 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C H H H H H H H H H H -0.429974 -0.215506 -0.311436 -0.690471 0.014593 -0.610005 0.203886 0.204418 0.189740 0.212931 0.232958 0.212648 0.221570 0.331714 0.217923 0.215014 0.00000 3.29430507e-01 5.94247463e-01 -4.99518305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8373 1.5104 -1.2696 2.1435 -42.0280 -40.0402 -34.5936 -4.4235 2.0510 2.6699 -3.1408 -1.1529 4.2937 -4.4235 2.0510 2.6699 10.5159 -4.7899 1.6525 4.3207 1.6315 -3.1065 -0.7407 -5.1129 -4.8179 -4.7395 -502.8557 -380.7985 -80.1700 -26.3014 9.9487 3.8975 5.6796 2.8845 4.3134 -143.0091 -86.2668 -72.4043 2.3509 11.0731 2.8704 0 -271.3531021 4.728E-9 2.384E-5 -2.3350775,-0.8571572,3.1922347,-3.2887331,1.5249019,1.984976 C01 [X(C5H10O1)] 0.3294305 0.5942475 -0.4995183 @ -0.000044196 -0.000018829 0.000007093 0.000054299 -0.000059266 0.000028312 -0.000024734 0.000047526 0.000001643 -0.000015329 0.000045118 -0.000006961 0.000003187 0.000002135 -0.000070471 -0.000054276 -0.000008776 0.000045241 -0.000007741 -0.000003178 0.000003746 0.000018911 -0.000002124 -0.000001709 0.000016465 -0.000001959 0.000001989 0.000012804 -0.000012316 -0.000002327 0.000005855 -0.000002172 -0.000002455 0.000010597 -0.000003325 -0.000010116 0.000006269 0.000022673 0.000007900 0.000012680 0.000005483 0.000006898 -0.000002443 -0.000004539 -0.000010928 0.000007653 -0.000006452 0.000002146 76.05290000000001 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:1.3,3.3/rA:16OCCCC3C3HHHHHHHHHH/rB:;s1s2;s2;s2;s5;s2;s3;s3;s4;s4;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000094292 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.05290000000001 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:1.3,3.3/rA:16OCCCC3C3HHHHHHHHHH/rB:;s1s2;s2;s2;s5;s2;s3;s3;s4;s4;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20012.inp" -scrdir="/scratch/" chk=000094292-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 000094292 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 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 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000032 0.016014 0.005361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.838476e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 236.5187598416 80 184 80 24 24 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:1.3,3.3/rA:16OCCCC3C3HHHHHHHHHH/rB:;s1s2;s2;s2;s5;s2;s3;s3;s4;s4;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.529836 0.000000 1.467553 1.550027 0.000000 3.865954 1.553655 2.531094 0.000000 2.983526 1.517649 2.536964 2.529672 0.000000 3.796103 2.552835 3.674684 3.546957 1.355974 0.000000 2.816264 1.111374 2.174108 2.174885 2.144499 2.655003 0.000000 2.045622 2.191416 1.104742 2.775165 2.811726 4.101428 3.095162 0.000000 2.132205 2.183869 1.112343 2.742350 3.489335 4.569390 2.495728 1.796787 0.000000 4.152236 2.208763 2.752495 1.106681 3.496103 4.491565 2.541096 3.084434 2.496582 0.000000 4.709532 2.200617 3.499725 1.103444 2.794196 3.465196 2.506528 3.805056 3.742792 1.791970 0.000000 4.173068 2.204215 2.817903 1.106494 2.786212 3.956821 3.103267 2.607551 3.151150 1.789575 1.786022 0.000000 3.256550 2.225496 2.809299 2.923726 1.101913 2.125335 3.107923 2.641163 3.843618 3.922248 3.305288 2.744121 0.000000 0.990568 2.627095 2.020624 4.085707 3.087582 3.596176 2.513139 2.870609 2.509042 4.350522 4.780659 4.610534 3.638219 0.000000 4.544554 3.549336 4.555593 4.444759 2.144920 1.095639 3.747077 4.822278 5.528522 5.455883 4.301806 4.680401 2.471861 4.405207 0.000000 4.099496 2.824001 4.026712 3.823123 2.145995 1.097897 2.468547 4.682427 4.747654 4.614113 3.610720 4.480593 3.114688 3.647220 1.866979 0.000000 C5H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:1.3,3.3/rA:16OCCCC3C3HHHHHHHHHH/rB:;s1s2;s2;s2;s5;s2;s3;s3;s4;s4;s4;s5;s1;s6;s6;/rC:;;;;;;;;;;;;;;;; 3.8469686 2.8725741 1.8087294 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= 1596 NPrTT= 7906 LenC2= 1576 LenP2D= 6021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.91D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -271.194009566338 -271.238853283742 -0.044843717405 -271.345336333839 -0.106483050097 -271.351066729642 -0.005730395803 -271.352928217885 -0.001861488243 -271.353072728291 -0.000144510407 -271.353083752631 -0.000011024340 -271.353084611101 -0.000000858470 -271.353113148721 -0.000028537619 -271.353113199054 -0.000000050334 -271.353113197185 0.000000001870 -271.353113201743 -0.000000004558 -271.353113202264 -0.000000000521 -271.353113202297 -0.000000000033 -271.353113202302 -0.000000000005 -271.353113202 15 2.699239391948e+02 -1.105260517011e+03 3.274647047719e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192324. IVT= 38878 IEndB= 38878 NGot= 939524096 MDV= 934234799 LenX= 934234799 LenY= 934227958 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6184593. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.64D-15 1.96D-09 XBig12= 6.83D+01 5.73D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.64D-15 1.96D-09 XBig12= 1.22D+01 1.12D+00. 48 vectors produced by pass 2 Test12= 2.64D-15 1.96D-09 XBig12= 3.91D-02 3.51D-02. 48 vectors produced by pass 3 Test12= 2.64D-15 1.96D-09 XBig12= 6.05D-06 4.16D-04. 17 vectors produced by pass 4 Test12= 2.64D-15 1.96D-09 XBig12= 3.20D-10 2.19D-06. 2 vectors produced by pass 5 Test12= 2.64D-15 1.96D-09 XBig12= 1.59D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 211 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.317 -10.300 59.330 -3.928 3.118 50.817 95.279 -21.946 90.272 -13.257 9.267 86.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT215.100S 2017-06-21T10:02:06.000+02:00 -18.75240 -9.94117 -9.91397 -9.90520 -9.89288 -9.89183 -0.91965 -0.73737 -0.66640 -0.60980 -0.55189 -0.50205 -0.44364 -0.41744 -0.39358 -0.37741 -0.36294 -0.34536 -0.33802 -0.30760 -0.29207 -0.26825 -0.22530 -0.21224 -0.02341 0.04502 0.08867 0.10201 0.12074 0.12680 0.13298 0.14570 0.14934 0.17592 0.18792 0.19478 0.20508 0.20838 0.24186 0.25467 0.26789 0.28826 0.30804 0.31699 0.32354 0.34572 0.35591 0.39216 0.40359 0.43148 0.44321 0.47940 0.49780 0.56821 0.59601 0.65267 0.68996 0.79271 0.83070 0.85978 0.92557 0.94835 0.95943 1.00228 1.04248 1.04634 1.07396 1.13617 1.14840 1.17415 1.20768 1.29338 1.37034 1.64211 22.39231 22.51576 22.59753 22.65415 22.69156 41.48993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C H H H H H H H H H H -0.429967 -0.215574 -0.311448 -0.690428 0.014598 -0.609995 0.203907 0.204427 0.189747 0.212924 0.232949 0.212644 0.221571 0.331713 0.217921 0.215012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O C C C C C -0.098254 -0.011668 0.082726 -0.031911 0.236169 -0.177062 0.00000 3.51008248e-01 5.79342063e-01 -5.02293595e-01 6.13174107e+01 -1.02998135e+01 5.93304487e+01 -3.92818270e+00 3.11836045e+00 5.08173735e+01 -19.0392 -0.0007 -0.0004 0.0007 12.7305 21.8152 75.6860 90.2820 206.7116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.6504 90.1759 206.6957 210.5126 231.2865 294.1045 319.0234 443.6932 487.9649 679.8165 799.5927 897.0877 940.1829 943.6005 980.9726 992.6910 1003.7373 1066.0559 1093.2695 1167.0309 1212.6953 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