Gaussian 09 GINC-KIMIK2069 CBGUSER 000140834 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 64.04220000000001 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.3,4.3/rA:13OC3C3CCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9926.inp" -scrdir="/scratch/" chk=000140834.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140834 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 4 4 4 5 5 5 2 13 3 4 5 6 7 8 9 10 11 12 1.3811 0.9724 1.3423 1.4971 1.4943 1.0878 1.0928 1.0959 1.0944 1.0953 1.0923 1.094 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 2 1 1 3 2 2 5 2 2 2 7 7 8 3 3 3 10 10 11 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 13 3 4 4 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 108.045 121.2699 115.6908 123.0393 125.5484 118.4395 116.0065 113.732 110.1256 110.1216 105.9153 108.7576 107.9621 109.0859 113.9543 110.1006 106.5303 107.8684 109.0791 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 13 13 1 1 4 4 1 1 1 3 3 3 2 2 2 6 6 6 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 5 6 5 6 7 8 9 7 8 9 10 11 12 10 11 12 -177.4581 2.5868 -179.9525 -0.8526 -0.0007 179.0993 157.7785 39.0845 -79.8658 -22.1758 -140.8698 100.1799 -139.7506 -20.8581 102.0617 41.13 160.0225 -77.0577 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 59 100 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1073 LenP2D= 4221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 2.98D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00239 0.01624 0.01826 0.01929 0.02916 0.06984 0.07148 0.07275 0.07284 0.13654 0.16006 0.16014 0.16046 0.16095 0.16183 0.17177 0.17510 0.20780 0.24936 0.28450 0.32782 0.33641 0.34181 0.34293 0.34344 0.34580 0.34927 0.35192 0.36440 0.46111 0.53603 0.61169 RFO step: Lambda=-3.09576522D-07. 1 2 3 0.00255939 0.00000554 0.00000000 0.00000530 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.69728 1.86769 2.56843 2.85837 2.85626 2.07552 2.07960 2.09507 2.09525 2.09376 2.08621 2.09388 1.92462 2.04182 2.00407 2.23729 2.21877 2.02521 2.03920 1.94892 1.93682 1.93745 1.87942 1.87870 1.87959 1.93706 1.97040 1.93767 1.87615 1.86203 1.87569 -3.13497 0.00826 -3.14077 0.00127 -0.00107 3.14097 -3.13527 1.05088 -1.03872 0.00818 -2.08886 2.10473 -2.10923 -0.00149 2.10609 1.03191 3.13965 -1.03595 0.00030 -0.00003 -0.00008 -0.00006 0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 0.00009 -0.00013 0.00004 -0.00008 0.00008 -0.00001 0.00010 0.00005 -0.00003 -0.00008 -0.00004 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00043 -0.00008 0.00005 0.00000 0.00006 -0.00004 0.00005 0.00009 -0.00001 0.00002 -0.00006 -0.00006 -0.00073 -0.00006 -0.00027 0.00034 -0.00027 0.00013 0.00014 0.00003 0.00033 -0.00003 -0.00017 -0.00014 -0.00005 0.00027 -0.00007 -0.00007 -0.00004 -0.00001 -0.00009 0.00118 0.00067 0.00048 0.00000 0.00107 0.00059 -0.00518 -0.00522 -0.00536 -0.00576 -0.00580 -0.00594 -0.00046 -0.00036 -0.00057 0.00002 0.00012 -0.00009 0.00044 0.00008 -0.00023 -0.00028 0.00002 -0.00005 0.00004 -0.00002 0.00005 -0.00006 0.00004 -0.00001 0.00044 0.00029 -0.00028 -0.00001 -0.00023 0.00030 -0.00007 0.00048 -0.00012 -0.00009 -0.00026 -0.00006 0.00004 -0.00005 0.00000 -0.00008 -0.00009 0.00008 0.00015 0.00008 0.00025 0.00072 0.00044 0.00052 0.00023 -0.00048 -0.00039 -0.00029 -0.00028 -0.00019 -0.00009 0.00123 0.00108 0.00121 0.00151 0.00136 0.00149 0.00088 0.00000 -0.00019 -0.00028 0.00008 -0.00009 0.00009 0.00007 0.00003 -0.00004 -0.00002 -0.00007 -0.00029 0.00022 -0.00055 0.00033 -0.00050 0.00042 0.00008 0.00051 0.00021 -0.00013 -0.00043 -0.00020 -0.00001 0.00022 -0.00007 -0.00015 -0.00013 0.00007 0.00006 0.00126 0.00093 0.00120 0.00044 0.00158 0.00082 -0.00566 -0.00561 -0.00565 -0.00604 -0.00599 -0.00603 0.00077 0.00072 0.00063 0.00153 0.00148 0.00140 2.69816 1.86769 2.56824 2.85809 2.85634 2.07543 2.07970 2.09514 2.09528 2.09372 2.08619 2.09381 1.92433 2.04204 2.00352 2.23762 2.21827 2.02564 2.03928 1.94943 1.93703 1.93733 1.87899 1.87851 1.87958 1.93728 1.97033 1.93752 1.87602 1.86210 1.87575 -3.13371 0.00919 -3.13957 0.00171 0.00051 -3.14139 -3.14094 1.04527 -1.04437 0.00214 -2.09485 2.09870 -2.10847 -0.00078 2.10673 1.03344 3.14112 -1.03456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000059 0.008426 0.002559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.202659e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 4 4 4 5 5 5 2 13 3 4 5 6 7 8 9 10 11 12 1.4273 0.9883 1.3592 1.5126 1.5115 1.0983 1.1005 1.1087 1.1088 1.108 1.104 1.108 -DE/DX = 0.0003|-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 = 0.0|-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 2 1 1 3 2 2 5 2 2 2 7 7 8 3 3 3 10 10 11 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 13 3 4 4 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 110.2726 116.9878 114.825 128.1872 127.1264 116.0361 116.8375 111.6649 110.9718 111.008 107.683 107.6418 107.6924 110.9851 112.8956 111.0204 107.4954 106.6863 107.4688 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 13 13 1 1 4 4 1 1 1 3 3 3 2 2 2 6 6 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 3 4 5 6 5 6 7 8 9 7 8 9 10 11 12 10 11 -179.6205 0.4733 -179.953 0.0729 -0.0614 -180.0356 -179.6379 60.2107 -59.5142 0.4685 -119.6829 120.5922 -120.8502 -0.0856 120.6702 59.1238 179.8884 -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 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.3,4.3/rA:13OC3C3CCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 1.381050 0.000000 2.373490 1.342275 0.000000 2.437448 1.497077 2.496827 0.000000 3.783495 2.523306 1.494339 3.027550 0.000000 2.586924 2.091797 1.087769 3.471919 2.200400 0.000000 3.359189 2.180004 2.702629 1.092835 2.679286 3.772017 0.000000 2.595132 2.138079 3.303420 1.095938 3.956520 4.170326 1.747059 0.000000 2.875226 2.136878 3.085276 1.094410 3.541943 4.019218 1.777979 1.771603 0.000000 4.437876 3.304838 2.122090 3.941031 1.095347 2.434986 3.664574 4.933281 4.270758 0.000000 4.111258 2.745957 2.179792 2.693403 1.092270 3.101211 2.120157 3.680010 3.027413 1.753184 0.000000 4.322110 3.121452 2.133935 3.567895 1.094040 2.659161 3.040538 4.317882 4.283030 1.769772 1.780785 0.000000 0.972434 1.919620 3.154413 2.370146 4.442465 3.523466 3.408712 2.205160 2.662246 5.171537 4.576566 4.984741 0.000000 8.7761438 3.6697305 2.6752801 -0.97113 -0.71753 -0.65649 -0.60061 -0.49640 -0.44870 -0.41390 -0.39395 -0.35636 -0.34612 -0.33303 -0.31465 -0.30373 -0.28279 -0.17031 0.01560 0.04285 0.10247 0.12081 0.12991 0.14255 0.15517 0.15891 0.18695 0.20469 0.21773 0.24400 0.25918 0.28020 0.28986 0.31627 0.34510 0.35248 0.36700 0.39679 0.41729 0.44057 0.48864 0.52658 0.60118 0.65027 0.70676 0.74203 0.85427 0.88796 0.91263 0.98382 1.01138 1.04237 1.05514 1.11241 1.12320 1.15936 1.28578 1.30967 1.69114 22.36199 22.61035 22.61625 22.73104 41.51808 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 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 -18.77746 -9.94325 -9.89725 -9.87862 -9.87176 -0.97113 -0.71753 -0.65649 -0.60061 -0.49640 -0.44870 -0.41390 -0.39395 -0.35636 -0.34612 -0.33303 -0.31465 -0.30373 -0.28279 -0.17031 0.01560 0.04285 0.10247 0.12081 0.12991 0.14255 0.15517 0.15891 0.18695 0.20469 0.21773 0.24400 0.25918 0.28020 0.28986 0.31627 0.34510 0.35248 0.36700 0.39679 0.41729 0.44057 0.48864 0.52658 0.60118 0.65027 0.70676 0.74203 0.85427 0.88796 0.91263 0.98382 1.01138 1.04237 1.05514 1.11241 1.12320 1.15936 1.28578 1.30967 1.69114 22.36199 22.61035 22.61625 22.73104 41.51808 0.58055 -0.00001 0.00001 0.00000 0.00000 -0.12589 0.03180 0.01580 -0.01115 0.00344 -0.01946 -0.03272 0.00199 -0.00318 -0.00949 0.00661 0.03093 -0.00071 0.02949 0.00046 0.00506 0.04660 0.01423 0.01061 0.01376 -0.01031 -0.01110 -0.02051 0.01674 0.01227 0.03387 -0.00006 0.01499 0.00729 0.00695 0.00752 0.00071 0.00407 0.00121 -0.00282 0.00331 0.00013 0.00420 0.02059 0.00284 -0.00033 -0.00053 -0.02256 0.00322 0.02401 0.00422 -0.03005 0.03645 0.01053 0.00267 -0.00826 -0.00318 -0.00616 -0.00304 -0.01411 0.14402 -0.00200 -0.00261 0.00006 -0.00025 -1.73069 0.45926 -0.00001 0.00004 0.00000 0.00001 -0.16729 0.04264 0.02117 -0.01500 0.00450 -0.02631 -0.04407 0.00269 -0.00429 -0.01290 0.00886 0.04163 -0.00098 0.03972 0.00063 0.00684 0.06246 0.01943 0.01440 0.01810 -0.01356 -0.01429 -0.02767 0.02229 0.01634 0.04458 -0.00008 0.01977 0.01056 0.01026 0.01027 0.00024 0.00509 0.00194 -0.00403 0.00542 0.00201 0.00817 0.02629 0.00410 0.00030 -0.00088 -0.03360 0.00539 0.03794 0.00547 -0.04482 0.05507 0.01613 0.00328 -0.01441 -0.00429 -0.00809 -0.00520 -0.02352 0.24364 0.00061 0.00049 -0.00011 -0.00010 1.88717 0.00889 0.00034 -0.00035 -0.00003 -0.00004 0.47991 -0.12800 -0.06316 0.04627 -0.01249 0.08265 0.13506 -0.00827 0.01332 0.04066 -0.02518 -0.12715 0.00340 -0.12240 -0.00208 -0.01974 -0.17087 -0.06470 -0.04446 -0.04248 0.03048 0.02886 0.08120 -0.05690 -0.04067 -0.10283 0.00047 -0.04642 -0.05029 -0.05252 -0.03351 0.01829 -0.00321 -0.01206 0.01621 -0.04295 -0.05776 -0.09516 -0.03471 -0.01368 -0.01299 0.00828 0.17769 -0.04515 -0.25860 -0.00231 0.23690 -0.32775 -0.09645 -0.00011 0.13717 0.00845 0.01362 0.04518 0.19494 -2.18296 -0.00407 0.01938 0.00681 0.01270 -0.46731 -0.00741 -0.00024 0.00066 -0.00025 -0.00048 0.40724 -0.10953 -0.06348 0.03955 -0.01865 0.07072 0.15103 -0.01183 0.01673 0.05944 -0.05961 -0.14660 -0.00133 -0.11686 -0.00005 -0.07696 -0.74255 -0.10019 -0.10591 -0.29118 0.23383 0.25277 0.29155 -0.34431 -0.27135 -0.79863 0.00961 -0.39053 -0.00592 0.13331 -0.08034 -0.20649 -0.25250 0.00064 0.00306 0.26254 0.57298 0.61098 -0.89505 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0.30032 0.00321 0.79821 0.06161 0.90793 0.45961 -0.13283 -0.32281 -0.60700 -0.04152 0.01132 0.00196 0.01522 -0.00191 -0.00146 0.00005 0.00056 0.00016 0.00363 -0.00010 0.00202 0.00000 -0.00233 0.02749 0.02617 0.01423 -0.01982 -0.01270 -0.10373 0.02992 0.13724 -0.06115 0.00317 0.06355 0.09348 0.09568 0.11957 -0.56307 -0.35133 0.38308 1.51699 0.27283 -0.32746 0.03192 -0.68135 0.93983 -0.55201 -0.88950 -0.28028 -0.26101 0.76320 -0.12295 0.17677 0.57906 0.08482 -0.26173 -0.74384 0.73119 -0.24974 0.33381 -0.57691 0.10280 -0.03146 0.41545 -0.58120 -1.14788 -0.88086 -0.12916 -1.26152 0.01843 -1.30324 -1.39974 0.17913 0.79719 0.43624 0.02182 -0.05375 -0.00111 -0.13841 0.05967 0.00096 0.00001 -0.00022 -0.00017 -0.00037 -0.00012 0.00087 0.04805 -0.06478 0.08959 0.07559 -0.06448 0.10758 -0.01995 -0.09513 -0.10181 -0.08892 0.16135 0.06219 -0.09626 0.03476 0.03044 -0.01531 -0.01615 -0.01342 0.01487 -0.07210 -0.03113 -0.07104 -0.06384 0.09519 -0.00591 0.04954 -0.11954 0.02268 -0.01326 -0.01339 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0.00514 -0.00389 -0.03763 -0.02414 -0.02595 -0.01956 -0.05363 0.08828 -0.06695 -0.06028 -0.03659 0.00724 0.00058 -0.00965 -0.07859 -0.01786 0.00663 -0.01372 0.05359 -0.06045 -0.02795 0.00908 -0.01064 0.00127 -0.18546 -0.06039 0.01626 0.05664 0.21512 0.25960 0.15579 -0.02355 -0.11439 0.90789 0.11702 -0.89873 0.44983 -0.07540 -0.50668 -0.05902 0.01521 0.00119 0.01630 0.00315 -0.00235 -0.00017 0.00033 0.00065 0.00363 0.00074 0.00001 -0.00880 -0.00581 0.02317 0.03144 0.00249 -0.01001 0.02455 0.15914 -0.04254 0.05742 0.02038 -0.03886 0.01296 -0.13719 -0.22396 0.06537 -0.48864 -0.62410 -0.13569 -0.04123 -0.65161 -0.72506 1.83144 -0.62959 -0.84001 0.07989 0.11875 -0.16995 -0.23359 -0.66180 -0.14734 -0.06578 0.10650 -0.04020 -0.34397 -0.16283 0.56803 -0.38894 0.23646 -0.60027 -0.01831 0.18523 0.47076 -0.75364 -1.17836 -0.70454 -0.03128 0.15139 -1.25065 0.19062 1.46461 -1.12111 -0.00058 0.25119 0.23664 -0.07328 -0.01302 -0.14203 0.02096 0.02132 0.00029 0.00023 -0.00003 -0.00001 -0.00013 0.13588 -0.07133 -0.00976 0.11984 -0.19125 -0.08334 -0.04845 0.00206 -0.00840 -0.05450 0.04978 0.08677 -0.00117 0.10417 0.00387 0.01482 0.15340 0.05984 -0.04170 -0.02694 -0.02855 0.03266 0.00154 0.01651 0.03572 0.02005 0.00283 -0.03186 -0.11244 -0.05624 0.00718 -0.01175 -0.08674 -0.00992 -0.03052 0.05568 0.06720 -0.00410 -0.17075 0.21852 0.00944 0.01689 -0.47905 0.18703 0.33360 0.22103 -0.75026 0.87567 0.26354 0.03502 -0.02879 -0.11428 -0.25758 0.11831 -0.01013 -0.62775 -0.00215 0.00184 0.00333 0.00926 -0.02748 0.00059 -0.00072 0.00041 0.00046 0.00120 0.00596 -0.02223 0.00447 0.06233 -0.11422 -0.04002 -0.03508 0.00741 -0.01289 -0.07003 0.04232 0.05977 -0.00169 0.06809 0.00177 0.16858 1.25574 0.09817 -0.44850 -0.37647 -0.27948 0.66081 0.17572 0.25727 0.41419 0.09317 0.08315 -0.40249 -0.81935 -0.16672 -0.01517 0.26855 -0.11458 -0.29030 -0.03302 0.53890 0.57533 0.02300 -0.40007 -0.27105 -0.30007 -0.03328 0.63594 -1.34425 -1.11744 0.00138 0.22314 -1.01730 -0.20875 0.08687 0.92623 -0.43754 -0.15817 -0.00632 0.38549 0.31261 -0.01150 -0.00288 -0.03346 -0.06098 -0.02039 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13226 0.85949 0.94802 0.88525 0.98397 1.17381 1.31775 0.19375 0.38506 0.53043 1.17443 0.81420 0.77347 0.24901 0.84076 0.86033 0.83597 -0.02873 0.03532 0.21239 1.17429 0.81430 0.73965 0.47158 0.88713 0.92247 0.82807 0.00542 0.13462 0.28037 1.17415 0.81434 0.72709 0.69460 0.93703 0.88902 0.93176 0.26452 0.15078 0.22047 1.17419 0.81436 0.72831 0.68628 0.89389 0.91960 0.92739 0.17083 0.20047 0.21954 0.51618 0.25171 0.51222 0.23267 0.51330 0.26945 0.51162 0.24281 0.51395 0.25936 0.51706 0.26391 0.51321 0.25933 0.49682 0.15286 -0.5171 2.3279 -0.0632 2.3855 -26.7327 -32.1087 -32.9699 -3.6386 0.1896 0.0259 3.8711 -1.5049 -2.3661 -3.6386 0.1896 0.0259 -21.0495 -6.9104 -0.0336 2.5908 1.7398 -0.2342 -2.1958 -0.8467 -0.1175 0.1594 -352.3916 -190.8710 -46.5921 -3.5699 -1.5572 3.1376 0.2530 1.9182 -1.1511 -103.5183 -71.3145 -39.6378 2.0466 -0.8237 0.4684 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.3,4.3/rA:13OC3C3CCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 1.427340 0.000000 2.375989 1.359155 0.000000 2.477516 1.512584 2.584025 0.000000 3.828458 2.571323 1.511466 3.206609 0.000000 2.505244 2.089039 1.098318 3.527339 2.233774 0.000000 3.422698 2.174397 2.759519 1.100479 2.813921 3.837342 0.000000 2.776809 2.171966 3.296794 1.108665 3.958695 4.153042 1.783642 0.000000 2.772327 2.172493 3.301890 1.108760 3.967500 4.156744 1.783250 1.790429 0.000000 4.442432 3.292339 2.170621 3.969940 1.107967 2.601878 3.557840 4.858565 4.528858 0.000000 4.170462 2.762128 2.191268 2.827455 1.103977 3.150583 2.102383 3.561248 3.570171 1.783760 0.000000 4.442045 3.291879 2.171114 3.967860 1.108034 2.603806 3.558878 4.515420 4.864106 1.777732 1.783510 0.000000 0.988338 1.997921 3.204347 2.445812 4.559823 3.474654 3.524726 2.508908 2.495243 5.211558 4.714207 5.212946 0.000000 8.3332339 3.5217613 2.5558774 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1073 LenP2D= 4195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 2.89D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.940128280905 -231.987409701580 -0.047281420675 -232.098227384349 -0.110817682769 -232.104082013762 -0.005854629413 -232.110926099683 -0.006844085921 -232.111391181684 -0.000465082001 -232.111398668840 -0.000007487156 -232.111449636551 -0.000050967711 -232.111449664850 -0.000000028299 -232.111449686773 -0.000000021922 -232.111449689292 -0.000000002519 -232.111449693091 -0.000000003799 -232.111449693104 -0.000000000013 -232.111449693108 -0.000000000003 -232.111449693 14 2.312597299977e+02 -8.930541213338e+02 2.539385639130e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364078. IVT= 32436 IEndB= 32436 NGot= 402653184 MDV= 400175383 LenX= 400175383 LenY= 400170586 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03459032e-01 9.15875003e-01 -2.48614324e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.010745559 -0.019626942 -0.001141261 0.019289953 0.015021297 0.003713077 0.003104631 -0.011513897 -0.000705183 -0.005696019 0.005761168 0.000655322 0.002891439 -0.002520814 -0.003211532 -0.001858698 -0.006868891 -0.000135293 0.004683813 0.000144930 -0.000362137 -0.007353636 0.003555200 0.004613422 -0.001965110 0.005922691 -0.007386778 0.006758694 -0.002865081 -0.002677035 -0.000699332 0.006881631 -0.000451021 0.007043175 0.001711016 0.007313355 -0.015453351 0.004397692 -0.000224937 0.019626942 0.007293979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -232.117081968668 -232.117238206320 -0.000156237652 -232.117237980077 0.000000226243 -232.117238386215 -0.000000406138 -232.117227799022 0.000010587193 -232.117227805879 -0.000000006857 -232.117227826964 -0.000000021085 -232.117227839242 -0.000000012278 -232.117227839797 -0.000000000555 -232.117227839799 -0.000000000003 -232.117227839800 -0.000000000001 -232.117227840 11 2.309209613261e+02 -8.863241846608e+02 2.508159505408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364078. IVT= 32436 IEndB= 32436 NGot= 402653184 MDV= 400175383 LenX= 400175383 LenY= 400170586 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= 2211 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 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 -18.773047 -9.949820 -9.903862 -9.886412 -9.881136 -0.947337 -0.710862 -0.655276 -0.597812 -0.487698 -0.444467 -0.407052 -0.386813 -0.352394 -0.348604 -0.337506 -0.311557 -0.292716 -0.282925 -0.172918 0.009222 0.038323 0.096818 0.113063 0.125799 0.150243 0.150903 0.152561 0.172576 0.192104 0.202292 0.243354 0.244246 0.269743 0.288170 0.320951 0.337666 0.352675 0.354440 0.388540 0.421373 0.428129 0.471826 0.536447 0.594430 0.639796 0.702374 0.735692 0.849457 0.887853 0.911677 0.984351 1.011130 1.026696 1.029387 1.099726 1.120893 1.174525 1.270789 1.308364 1.675619 22.350804 22.603435 22.609044 22.716707 41.512175 29.117592 15.959647 15.956114 15.957583 15.956896 2.565579 1.582677 1.424337 1.512452 1.755272 1.306729 1.212191 0.971490 0.948153 1.163923 1.339684 1.372107 1.790941 1.955119 1.611995 1.579022 1.394366 1.171169 1.102197 1.642403 1.103661 0.774445 1.015990 1.130414 1.324316 1.325370 1.419197 1.276791 1.335610 1.155428 0.994151 2.357334 1.386539 1.564673 1.760262 1.610668 1.428452 2.764319 1.854116 3.311707 2.365830 2.672338 2.493548 2.810161 3.214425 2.977910 3.060503 2.754776 2.496302 2.579678 2.571727 2.617498 2.562525 2.533512 2.694018 5.002570 57.404158 57.397046 57.391169 57.392379 105.847942 2.309209613261D+02 PT249.200S 2017-07-15T01:27:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.409788 0.232834 -0.257913 -0.803769 -0.734858 0.232103 0.255100 0.217243 0.245564 0.226689 0.219026 0.227455 0.350314 0.00000 -0.94734 -0.71086 -0.65528 -0.59781 -0.48770 -0.44447 -0.40705 -0.38681 -0.35239 -0.34860 -0.33751 -0.31156 -0.29272 -0.28292 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-0.72613 -0.01934 -0.02799 -0.26870 -0.24291 0.19177 -0.46995 0.50978 0.57493 0.33433 -0.48055 -0.03710 0.05832 0.35885 -0.66558 -1.22354 -0.69066 0.29981 -0.93468 -0.98554 -1.64895 -0.41543 -0.38606 0.57086 -0.09296 0.16425 -0.06319 0.03306 -0.13644 0.03713 0.01192 0.00030 0.00013 -0.00010 0.00002 -0.00013 0.13450 -0.07155 -0.01126 0.10549 -0.18233 -0.10119 -0.05475 -0.00006 0.00061 -0.04786 0.07165 0.07395 -0.00172 0.10971 0.00056 -0.00113 0.15459 0.06344 -0.01859 -0.04327 0.03148 -0.00353 -0.03150 -0.00420 -0.05778 0.00123 0.00164 -0.04345 0.09699 -0.05687 0.00039 -0.07783 0.00281 0.02032 -0.00411 0.00135 0.10795 -0.04329 0.21995 0.09921 0.00346 -0.00610 -0.52853 0.20423 0.32280 0.27846 -0.63496 0.94174 0.01304 0.15827 -0.00580 0.20987 -0.22764 0.03099 -0.01225 -0.60774 0.00165 0.00353 0.00120 0.00774 -0.02670 0.00063 -0.00057 0.00061 0.00047 0.00109 0.00921 -0.02337 0.00106 0.05359 -0.11221 -0.05510 -0.03576 -0.00042 0.00084 -0.05662 0.06612 0.05845 -0.00075 0.07273 0.00120 -0.00623 1.21547 0.11488 -0.20229 -0.59670 0.56844 -0.06807 -0.44157 -0.09392 -0.44334 0.00903 0.01758 -0.44652 0.59675 -0.19493 0.00264 -0.01935 0.03264 0.42442 0.24926 0.00766 0.57491 -0.09840 0.33696 -0.27742 -0.25425 0.01348 0.76949 -1.26890 -1.05027 -0.01215 0.25498 -1.03314 -0.01372 -0.23275 0.00148 0.89966 -0.25708 0.14862 -0.27115 0.27017 -0.01671 -0.00301 -0.03286 -0.05458 -0.02549 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13232 0.85946 0.94786 0.90337 0.96921 1.15844 1.32008 0.20516 0.40529 0.54158 1.17454 0.81419 0.77468 0.28654 0.82241 0.84188 0.82812 -0.02606 0.01286 0.22083 1.17434 0.81431 0.74147 0.48774 0.87927 0.91887 0.81549 -0.00442 0.12992 0.27759 1.17419 0.81437 0.72458 0.70689 0.93441 0.87816 0.92298 0.27269 0.15164 0.20916 1.17423 0.81438 0.72575 0.70171 0.88297 0.91293 0.92049 0.17010 0.20217 0.21865 0.51060 0.26540 0.50958 0.24804 0.50645 0.26070 0.50649 0.26164 0.50827 0.26674 0.51272 0.27903 0.50824 0.26675 0.48893 0.16062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.442769 0.250004 -0.234574 -0.789060 -0.723402 0.223997 0.242375 0.232858 0.231868 0.224986 0.208251 0.225012 0.350456 0.00000 -1.95687161e-01 8.90492759e-01 -3.69048974e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4974 2.2634 -0.0938 2.3193 -26.1133 -32.0306 -33.2252 -3.5036 0.4090 -0.1713 4.3430 -1.5742 -2.7688 -3.5036 0.4090 -0.1713 -22.2621 -7.1105 0.1401 1.9353 0.8474 -0.6800 -2.8417 -1.6215 0.2754 -0.0414 -364.9513 -199.4617 -47.8507 4.8915 -5.4453 8.8642 2.4566 -6.6639 2.2830 -107.6644 -73.2913 -41.7068 1.1456 -2.8037 0.3757 0 -232.1172278 4.181E-9 9.989E-5 3.2289186,-1.1703786,-2.05854,-2.604857,0.3040621,-0.1273409 C01 [X(C4H8O1)] -0.1956872 0.8904928 -0.0369049 @ -0.000318386 -0.000102621 0.000028603 0.000403638 0.000167453 -0.000008168 -0.000152800 -0.000058874 -0.000043602 -0.000011137 -0.000189726 -0.000007150 0.000039846 0.000030774 0.000034598 0.000046525 0.000028654 0.000001469 -0.000028596 0.000072478 0.000024433 -0.000002846 0.000050833 0.000010427 0.000021686 0.000001439 -0.000014832 0.000000176 0.000024518 0.000010890 0.000006538 -0.000022178 -0.000010025 -0.000032500 0.000002781 -0.000022204 0.000027857 -0.000005529 -0.000004439 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.3,4.3/rA:13OC3C3CCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000140834 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.3,4.3/rA:13OC3C3CCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10443.inp" -scrdir="/scratch/" chk=000140834-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140834 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.000455 0.000114 0.011876 0.004314 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.156820e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 172.4700510425 66 152 66 20 20 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.3,4.3/rA:13OC3C3CCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 0.000000 1.427340 0.000000 2.375989 1.359155 0.000000 2.477516 1.512584 2.584024 0.000000 3.828458 2.571323 1.511465 3.206608 0.000000 2.505245 2.089040 1.098319 3.527339 2.233774 0.000000 3.422698 2.174397 2.759518 1.100478 2.813920 3.837342 0.000000 2.776809 2.171966 3.296794 1.108665 3.958695 4.153042 1.783642 0.000000 2.772326 2.172492 3.301890 1.108760 3.967500 4.156744 1.783250 1.790429 0.000000 4.442432 3.292340 2.170621 3.969940 1.107968 2.601878 3.557840 4.858566 4.528858 0.000000 4.170462 2.762128 2.191268 2.827455 1.103976 3.150583 2.102383 3.561247 3.570171 1.783760 0.000000 4.442046 3.291880 2.171115 3.967860 1.108034 2.603806 3.558878 4.515420 4.864106 1.777732 1.783510 0.000000 0.988338 1.997920 3.204347 2.445812 4.559823 3.474654 3.524726 2.508908 2.495243 5.211558 4.714206 5.212947 0.000000 C4H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:3.3,4.3/rA:13OC3C3CCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s1;/rC:;;;;;;;;;;;;; 8.3332342 3.5217619 2.5558777 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= 1081 NPrTT= 5382 LenC2= 1073 LenP2D= 4195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 2.89D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.956454241999 -231.996410299044 -0.039956057045 -232.103237220090 -0.106826921046 -232.110817744863 -0.007580524772 -232.116508668842 -0.005690923980 -232.117162169962 -0.000653501119 -232.117172616586 -0.000010446624 -232.117172931834 -0.000000315248 -232.117238985415 -0.000066053581 -232.117239028969 -0.000000043553 -232.117239024695 0.000000004274 -232.117239030069 -0.000000005374 -232.117239030155 -0.000000000085 -232.117239030170 -0.000000000015 -232.117239030172 -0.000000000002 -232.117239030 15 2.309209421640e+02 -8.863242180679e+02 2.508159858312e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364190. IVT= 32548 IEndB= 32548 NGot= 402653184 MDV= 400175271 LenX= 400175271 LenY= 400170474 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= 2211 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3341307. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.19D-15 2.38D-09 XBig12= 1.10D+02 8.85D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.19D-15 2.38D-09 XBig12= 3.10D+01 1.45D+00. 39 vectors produced by pass 2 Test12= 2.19D-15 2.38D-09 XBig12= 1.01D-01 6.15D-02. 39 vectors produced by pass 3 Test12= 2.19D-15 2.38D-09 XBig12= 2.96D-05 9.39D-04. 13 vectors produced by pass 4 Test12= 2.19D-15 2.38D-09 XBig12= 5.77D-10 5.17D-06. 2 vectors produced by pass 5 Test12= 2.19D-15 2.38D-09 XBig12= 1.12D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 171 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.843 -5.867 45.820 0.027 -0.002 31.903 118.549 -14.017 71.190 0.045 -0.022 47.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT113.500S 2017-07-15T01:28:29.000+02:00 -18.77304 -9.94982 -9.90387 -9.88641 -9.88113 -0.94733 -0.71086 -0.65528 -0.59781 -0.48770 -0.44447 -0.40706 -0.38681 -0.35239 -0.34861 -0.33751 -0.31156 -0.29271 -0.28292 -0.17291 0.00922 0.03832 0.09682 0.11307 0.12580 0.15025 0.15092 0.15256 0.17258 0.19210 0.20229 0.24336 0.24424 0.26974 0.28817 0.32095 0.33768 0.35268 0.35444 0.38857 0.42137 0.42813 0.47182 0.53646 0.59443 0.63978 0.70238 0.73570 0.84946 0.88785 0.91168 0.98435 1.01113 1.02670 1.02939 1.09973 1.12089 1.17452 1.27079 1.30836 1.67562 22.35080 22.60343 22.60904 22.71671 41.51218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.442752 0.249966 -0.234601 -0.789049 -0.723383 0.223999 0.242370 0.232876 0.231880 0.224980 0.208247 0.225007 0.350462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.092290 0.249966 -0.010603 -0.081923 -0.065150 0.00000 -2.55959543e-01 8.75879354e-01 -4.24932056e-03 6.68428021e+01 -5.86661609e+00 4.58195727e+01 2.69274875e-02 -2.31409698e-03 3.19027662e+01 -13.7780 -0.0006 -0.0006 -0.0005 10.9761 13.6253 79.1470 123.9623 180.1193 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 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 78.9126 123.9354 180.1176 259.5300 277.6193 412.2408 471.3443 515.0616 768.7952 834.5185 950.5672 1008.0785 1038.2939 1048.6832 1082.8794 1181.0492 1227.1357 1351.7510 1394.8432 1407.3605 1463.5464 1465.7283 1470.2832 1483.0777 1736.3764 2961.3357 2963.4607 3029.8683 3031.1454 3074.7402 3108.7544 3124.2188 3595.5483 1.3497 1.0469 1.0672 1.8665 2.7904 2.7507 2.4673 3.4418 3.4677 1.2392 1.5708 1.5865 1.4357 1.4543 2.1607 1.7600 1.7897 1.4703 1.3781 1.2215 1.0454 1.0522 1.0436 1.0610 6.3425 1.0387 1.0384 1.0978 1.0979 1.0964 1.0935 1.0898 1.0664 0.0050 0.0095 0.0204 0.0741 0.1267 0.2754 0.3230 0.5380 1.2076 0.5085 0.8362 0.9499 0.9119 0.9423 1.4928 1.4465 1.5879 1.5828 1.5797 1.4255 1.3193 1.3319 1.3292 1.3750 11.2668 5.3666 5.3728 5.9377 5.9434 6.1070 6.2264 6.2670 8.1223 77.6909 4.9990 25.9434 36.1454 0.7957 3.5053 16.3134 12.3985 9.1348 33.9422 24.6550 7.8360 0.0206 0.5632 100.2973 132.3794 11.5931 38.1903 11.7118 19.3250 1.6701 6.6068 23.9226 13.8489 44.4169 71.9314 20.1435 14.0871 46.4687 30.9346 14.3668 26.1441 23.0198 8 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.25 0.23 0.00 0.16 -0.23 0.00 0.16 0.09 0.01 0.11 0.00 0.00 0.06 -0.09 -0.01 0.11 0.00 -0.01 -0.83 0.00 0.00 -0.03 0.00 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