Gaussian 09 GINC-KIMIK2029 CBGUSER 000094973 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.2,2.2,3.2,4.2/rA:14OOCCC2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26477.inp" -scrdir="/scratch/" chk=000094973.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 000094973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 3 4 4 4 5 6 7 3 13 4 14 5 9 10 6 11 12 7 8 8 1.4205 0.9727 1.4206 0.9728 1.4624 1.0941 1.0939 1.4625 1.094 1.0939 1.2006 1.2006 1.372 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 3 4 1 1 1 5 5 9 2 2 2 6 6 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 13 14 5 9 10 9 10 10 6 11 12 11 12 12 107.6488 107.6548 109.712 108.6433 107.9926 111.5219 110.78 108.0922 109.7062 108.6402 107.996 111.5207 110.7715 108.1077 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 A15 A16 A17 A18 A19 A20 A21 A22 3 4 5 6 3 4 5 6 5 6 7 8 5 6 7 8 7 8 8 7 7 8 8 7 13 14 13 14 13 14 13 14 -1 -1 -1 -1 -2 -2 -2 -2 180.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0911 179.9905 179.989 179.9397 179.9687 180.0629 180.0341 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 13 13 13 14 14 14 1 1 1 9 9 9 10 10 10 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 9 10 6 11 12 2 11 12 2 11 12 2 11 12 -64.6326 57.5184 174.5298 -64.6294 57.5145 174.5446 -105.8418 133.725 13.3003 133.7183 13.285 -107.1396 13.3106 -107.1226 132.4527 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 60 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 9502 LenC2= 1661 LenP2D= 6088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 1.43D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00332 0.01420 0.01989 0.02012 0.03058 0.03327 0.03476 0.03649 0.05501 0.05542 0.06450 0.07858 0.10600 0.10818 0.11270 0.12632 0.14404 0.14674 0.15947 0.16003 0.21807 0.22475 0.33694 0.34345 0.34360 0.34373 0.35677 0.36655 0.38962 0.42390 0.51269 0.52828 0.53105 1.01109 1.04538 RFO step: Lambda=-1.11108324D-09. 1 2 3 0.00174485 0.00000150 0.00000000 0.00000120 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.78956 1.87380 2.78955 1.87380 2.77598 2.10033 2.08593 2.77598 2.10034 2.08593 2.34775 2.34775 2.58965 1.89886 1.89888 1.98834 1.93235 1.81968 1.90865 1.92671 1.88410 1.98836 1.93236 1.81969 1.90865 1.92670 1.88409 3.12415 3.12419 3.14245 3.14246 3.13084 3.13086 3.13735 3.13739 -0.89621 1.26350 -2.99762 -0.89631 1.26342 -2.99772 -1.17214 2.94600 0.87124 2.94607 0.78103 -1.29374 0.87124 -1.29379 2.91462 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00004 -0.00004 0.00002 0.00003 -0.00005 -0.00005 0.00013 0.00011 0.00012 0.00014 0.00011 0.00013 0.00279 0.00286 0.00279 0.00281 0.00288 0.00280 0.00278 0.00285 0.00277 -0.00005 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00007 -0.00004 -0.00003 -0.00010 -0.00011 -0.00016 -0.00015 -0.00011 -0.00014 -0.00013 -0.00009 0.00063 0.00058 0.00062 0.00063 0.00058 0.00063 0.00065 0.00061 0.00065 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00005 -0.00005 0.00001 0.00003 -0.00001 0.00000 -0.00016 -0.00017 -0.00003 -0.00004 0.00001 -0.00001 -0.00002 0.00004 0.00342 0.00344 0.00341 0.00344 0.00346 0.00343 0.00343 0.00345 0.00343 2.78955 1.87379 2.78953 1.87379 2.77601 2.10033 2.08593 2.77601 2.10033 2.08593 2.34774 2.34774 2.58966 1.89887 1.89888 1.98829 1.93239 1.81969 1.90865 1.92670 1.88413 1.98830 1.93239 1.81968 1.90866 1.92669 1.88413 3.12410 3.12414 3.14246 3.14249 3.13083 3.13086 3.13719 3.13722 -0.89624 1.26346 -2.99762 -0.89632 1.26340 -2.99768 -1.16873 2.94944 0.87465 2.94951 0.78449 -1.29030 0.87468 -1.29034 2.91805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.004492 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.729808e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 3 4 4 4 5 6 7 3 13 4 14 5 9 10 6 11 12 7 8 8 1.4762 0.9916 1.4762 0.9916 1.469 1.1114 1.1038 1.469 1.1114 1.1038 1.2424 1.2424 1.3704 -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 3 4 1 1 1 5 5 9 2 2 2 6 6 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 13 14 5 9 10 9 10 10 6 11 12 11 12 12 108.7968 108.7976 113.9237 110.7157 104.2599 109.3579 110.3924 107.9511 113.9245 110.7163 104.2603 109.3576 110.3916 107.9503 -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 A15 A16 A17 A18 A19 A20 A21 3 4 5 6 3 4 5 5 6 7 8 5 6 7 7 8 8 7 7 8 8 13 14 13 14 13 14 13 -1 -1 -1 -1 -2 -2 -2 179.0005 -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 = 0.0 179.0031 180.0491 180.0494 179.3841 179.3852 179.7571 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 13 13 13 14 14 14 1 1 1 9 9 9 10 10 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 9 10 6 11 12 2 11 12 2 11 12 2 11 -51.349 72.3934 -171.7512 -51.3547 72.3885 -171.7566 -67.1589 168.7936 49.9181 168.7973 44.7498 -74.1257 49.9186 -74.1288 -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 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.2,2.2,3.2,4.2/rA:14OOCCC2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 7.950185 0.000000 1.420501 7.301734 0.000000 7.301922 1.420624 6.698139 0.000000 2.357530 5.870244 1.462444 5.235695 0.000000 5.870351 2.357628 5.235597 1.462543 3.773154 0.000000 3.415708 4.709157 2.663021 4.035117 1.200579 2.572576 0.000000 4.709204 3.415685 4.035032 2.663107 2.572589 1.200565 1.372011 0.000000 2.051507 7.883574 1.094145 7.171753 2.123659 5.727894 3.228686 4.551352 0.000000 2.043152 7.577199 1.093920 7.159155 2.114369 5.715219 3.217658 4.539284 1.771216 0.000000 7.883804 2.051484 7.171822 1.094026 5.728094 2.123640 4.551483 3.228818 7.503917 7.664690 0.000000 7.577206 2.043308 7.158966 1.093928 5.715112 2.114357 4.539168 3.217535 7.664482 7.704044 1.771301 0.000000 0.972657 7.969455 1.949787 7.171659 2.557210 5.777470 3.462854 4.663758 2.273044 2.842097 7.706915 7.355427 0.000000 7.969469 0.972760 7.171502 1.950041 5.777420 2.557376 4.663782 3.462940 7.706691 7.355424 2.273152 2.842373 8.062636 0.000000 12.1132834 0.5286479 0.5251082 -9.93020 -9.92265 -9.92263 -0.96259 -0.96253 -0.74256 -0.71317 -0.66825 -0.63902 -0.55356 -0.49206 -0.48437 -0.45103 -0.44598 -0.41935 -0.41819 -0.32510 -0.31888 -0.30313 -0.29055 -0.24914 -0.23797 -0.22543 -0.22252 -0.05645 -0.04625 0.03862 0.04727 0.08610 0.10331 0.10439 0.11284 0.15028 0.16205 0.16482 0.18084 0.18641 0.18967 0.20532 0.21405 0.22041 0.25410 0.25931 0.26100 0.29325 0.30089 0.33374 0.33973 0.37368 0.37434 0.38549 0.49675 0.51028 0.53426 0.53861 0.60600 0.62076 0.64238 0.64273 0.72809 0.77255 0.81237 0.82408 0.84298 0.84651 0.89534 0.90445 0.93023 0.97357 1.00313 1.07164 1.07253 1.11611 1.12186 1.25152 1.28048 1.29134 1.57936 1.58694 22.24581 22.49647 22.55909 22.61395 22.82144 22.87604 41.46109 41.46628 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 87 88 89 90 91 92 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77039 -18.77039 -9.97666 -9.97665 -9.93064 -9.93020 -9.92265 -9.92263 -0.96259 -0.96253 -0.74256 -0.71317 -0.66825 -0.63902 -0.55356 -0.49206 -0.48437 -0.45103 -0.44598 -0.41935 -0.41819 -0.32510 -0.31888 -0.30313 -0.29055 -0.24914 -0.23797 -0.22543 -0.22252 -0.05645 -0.04625 0.03862 0.04727 0.08610 0.10331 0.10439 0.11284 0.15028 0.16205 0.16482 0.18084 0.18641 0.18967 0.20532 0.21405 0.22041 0.25410 0.25931 0.26100 0.29325 0.30089 0.33374 0.33973 0.37368 0.37434 0.38549 0.49675 0.51028 0.53426 0.53861 0.60600 0.62076 0.64238 0.64273 0.72809 0.77255 0.81237 0.82408 0.84298 0.84651 0.89534 0.90445 0.93023 0.97357 1.00313 1.07164 1.07253 1.11611 1.12186 1.25152 1.28048 1.29134 1.57936 1.58694 22.24581 22.49647 22.55909 22.61395 22.82144 22.87604 41.46109 41.46628 -0.03088 0.57974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12415 0.00757 0.01480 -0.02391 0.02767 -0.02073 0.00264 0.01310 -0.01433 -0.00516 -0.00243 0.01239 0.01215 0.02183 0.00859 0.03453 -0.02841 -0.00054 0.00270 -0.00232 -0.00413 0.01673 0.01202 0.03441 0.02808 -0.02306 -0.00415 -0.00160 0.01135 -0.00442 0.01390 0.01394 -0.01541 0.00565 0.00424 0.00479 0.00595 0.00700 0.00330 -0.00020 0.01263 0.00012 0.01965 -0.01832 -0.00227 0.00558 0.00952 0.00130 0.00359 -0.00338 -0.00917 0.01207 -0.00151 -0.00100 -0.00619 0.00404 0.01078 -0.00436 -0.00613 -0.01383 -0.02213 0.01700 -0.00530 0.00068 0.01158 -0.03651 -0.03599 -0.00177 0.00448 -0.00037 -0.01652 -0.01917 -0.01670 0.00663 -0.09710 0.09804 -0.00277 0.00185 -0.00149 0.00026 -0.00006 0.00087 -1.22085 -1.22657 -0.02443 0.45865 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.16504 0.01007 0.01970 -0.03188 0.03701 -0.02782 0.00361 0.01770 -0.01935 -0.00687 -0.00319 0.01657 0.01624 0.02931 0.01156 0.04634 -0.03811 -0.00062 0.00354 -0.00307 -0.00551 0.02239 0.01615 0.04568 0.03730 -0.03017 -0.00537 -0.00176 0.01436 -0.00594 0.01823 0.01815 -0.01972 0.00744 0.00587 0.00643 0.00837 0.00890 0.00487 -0.00062 0.01735 0.00087 0.02800 -0.02646 -0.00420 0.00864 0.01229 0.00262 0.00487 -0.00399 -0.01349 0.01741 -0.00168 -0.00022 -0.00831 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-0.02596 0.06689 -0.07377 0.05259 -0.07140 -0.12950 -0.14027 0.00453 -0.05230 0.07708 -0.08437 -0.19950 -0.07703 0.40067 -0.17463 -0.41638 -0.11664 0.02095 -0.66023 -0.34479 -1.13682 -1.02618 -0.36165 0.40871 -0.15869 0.68581 0.55673 0.58932 0.33382 0.50789 0.64141 -0.84779 -1.16509 -1.06153 -0.66256 -0.49912 0.81259 -0.38520 -0.11044 0.40504 -0.39394 -0.44399 -0.17410 -0.15391 0.11725 0.05562 0.05320 0.35171 0.37986 -0.06921 -0.97025 -1.13655 0.64914 -0.75382 0.53864 -0.71796 0.80523 -1.64112 -1.89369 0.06802 -0.83392 0.58243 -0.15931 -0.98682 -0.19290 -0.20912 -0.09522 -0.05860 -0.08539 -0.05909 0.04981 -0.07439 0.03217 -0.04088 -0.00002 0.00019 -0.00012 0.00013 -0.00008 -0.00002 0.00004 -0.00016 0.13490 -0.00821 -0.02656 0.04994 -0.07802 0.07642 -0.06253 0.13765 -0.13264 -0.04367 -0.02406 -0.05350 -0.05546 0.06045 0.03443 0.10436 -0.09381 -0.00428 0.01073 -0.02282 -0.00799 0.02208 0.00600 0.09647 0.09288 -0.05283 0.06135 -0.06294 0.04770 -0.01922 0.03928 -0.02852 -0.00045 -0.03232 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0.67241 1.15122 -1.11883 0.82856 0.29808 -0.63525 0.64491 0.33537 0.31885 -0.35900 -0.03909 0.19171 0.11899 0.33925 0.24897 -0.15126 0.16664 -0.04068 -0.00846 -0.01480 0.01829 0.02707 0.04231 -0.02712 -0.02038 0.00019 0.00000 0.00017 0.00003 -0.00008 0.00002 -0.00006 -0.00015 0.00824 0.13488 -0.02655 -0.04992 -0.07801 -0.07640 -0.06248 -0.13713 -0.13322 0.04353 -0.02414 0.05372 -0.05533 0.06042 -0.03445 -0.10435 -0.09383 -0.00428 -0.01072 0.02283 -0.00791 -0.02210 0.00601 0.09683 -0.09258 0.05283 0.06330 0.06097 0.04774 0.01924 0.03951 0.02814 -0.00043 0.03253 -0.01834 -0.01299 0.00284 0.00231 -0.00779 -0.01844 -0.05117 0.04594 0.03759 -0.01135 0.06226 -0.04814 0.02692 0.09138 -0.03345 -0.07891 0.00445 -0.15592 0.07604 0.01714 -0.31432 -0.25482 0.00458 0.16236 0.08838 -0.17827 0.28987 0.18081 0.09072 0.19892 -0.32183 -0.87227 0.73840 -0.13363 -0.18614 0.27402 -0.00348 -0.17311 0.13784 -0.10326 0.37466 0.39292 0.00598 -0.00306 -0.00444 -0.00492 0.00457 -0.00278 -0.01280 0.01376 0.00078 0.00008 0.00041 0.00075 0.00094 0.00029 -0.00098 0.00014 -0.00004 0.00549 -0.01263 -0.01958 -0.03015 -0.02372 -0.02616 -0.08948 -0.08864 0.02390 -0.01282 0.04897 -0.05354 0.03878 -0.03980 -0.07098 -0.06637 0.02350 -0.00271 0.02085 -0.01876 -0.11952 0.03407 0.73551 -0.72545 0.24987 0.77193 0.64790 0.29489 0.11354 0.04042 0.47759 0.49355 0.26640 -0.18245 0.12266 -0.14235 0.46638 0.16285 -0.30455 -0.25992 0.10110 0.43207 0.31437 0.03375 0.07117 0.50267 0.13902 0.04950 0.00055 -0.18098 -0.19785 -0.08039 0.11210 -0.03559 -0.00820 0.04371 -0.10315 -0.26169 0.67441 -1.15261 -1.11666 -0.82733 0.30093 0.63515 0.64360 -0.33502 0.28185 0.38828 0.04026 0.19153 -0.11959 0.33805 -0.25023 -0.15203 -0.16590 -0.04067 0.00845 -0.01482 -0.01828 0.02706 -0.04231 -0.02721 0.02025 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13231 0.85952 0.94853 0.88898 1.28592 0.97721 1.19757 0.50025 0.18312 0.42859 1.13231 0.85952 0.94853 0.88904 1.28595 0.97701 1.19763 0.50031 0.18313 0.42863 1.17428 0.81427 0.74466 0.62979 0.85045 0.88583 0.91472 0.11115 0.14476 0.16438 1.17428 0.81427 0.74468 0.62980 0.85042 0.88520 0.91529 0.11117 0.14418 0.16491 1.17450 0.81383 0.75165 0.32743 0.96444 0.80048 0.79851 -0.04749 0.20913 0.18954 1.17450 0.81383 0.75164 0.32753 0.96442 0.80053 0.79844 -0.04750 0.20926 0.18946 1.17434 0.81385 0.74708 0.23224 0.96253 0.83190 0.84238 0.05267 0.17152 0.18206 1.17434 0.81385 0.74708 0.23221 0.96253 0.83184 0.84245 0.05263 0.17150 0.18204 0.51727 0.25493 0.51290 0.23507 0.51731 0.25484 0.51290 0.23509 0.49692 0.15409 0.49687 0.15414 -0.0003 0.0050 -3.3923 3.3923 -47.7254 -39.2171 -49.6186 0.8354 0.0017 0.0154 -2.2050 6.3033 -4.0983 0.8354 0.0017 0.0154 -0.0099 -0.0129 -1.8541 0.0156 0.0892 -59.9544 -0.0173 0.0113 2.7729 -6.3017 -2618.0755 -89.6280 -92.9710 4.6620 0.0187 31.9294 0.0212 -0.0192 -0.0082 -290.5230 -434.1262 -33.9455 0.2120 0.0596 -5.4052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.2,2.2,3.2,4.2/rA:14OOCCC2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 8.111468 0.000000 1.476173 7.505500 0.000000 7.505440 1.476164 6.792784 0.000000 2.468951 6.064683 1.468985 5.323913 0.000000 6.064634 2.468955 5.323911 1.468986 3.855125 0.000000 3.568134 4.861923 2.711233 4.081564 1.242374 2.612757 0.000000 4.861885 3.568161 4.081562 2.711234 2.612757 1.242374 1.370385 0.000000 2.138955 8.108043 1.111448 7.234097 2.115563 5.783424 3.251567 4.568477 0.000000 2.049451 7.848534 1.103827 7.262073 2.122822 5.814644 3.271476 4.595692 1.791646 0.000000 8.108003 2.138957 7.234113 1.111450 5.783435 2.115562 4.568486 3.251568 7.564590 7.656710 0.000000 7.848391 2.049449 7.261999 1.103828 5.814590 2.122813 4.595650 3.271449 7.656611 7.855879 1.791638 0.000000 0.991570 7.926776 2.026219 7.252776 2.613113 5.851929 3.523010 4.706952 2.482434 2.878911 7.905805 7.462488 0.000000 7.926927 0.991570 7.252969 2.026220 5.852094 2.613168 4.707092 3.523117 7.905977 7.462764 2.482414 2.878921 7.863482 0.000000 10.5116066 0.5081308 0.4990593 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= 88 88 88 88 88 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 9502 LenC2= 1653 LenP2D= 6032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 1.61D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 88 88 88 88 88 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -381.894449983406 -381.922611950946 -0.028161967539 -382.023947817169 -0.101335866223 -382.032123299376 -0.008175482207 -382.033358792264 -0.001235492888 -382.034613304868 -0.001254512604 -382.034627595030 -0.000014290162 -382.034628321589 -0.000000726559 -382.034641693801 -0.000013372212 -382.034641635550 0.000000058251 -382.034641720491 -0.000000084941 -382.034641731643 -0.000000011152 -382.034641731964 -0.000000000321 -382.034641731982 -0.000000000017 -382.034641731981 0.000000000001 -382.034641732 15 3.808133590718e+02 -1.473011015963e+03 4.203821639442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18231309e-04 1.97300421e-03 -1.33464566e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.024030811 0.007679291 0.026810085 -0.023987602 -0.007776397 0.026727692 -0.012679775 -0.007417728 -0.008742917 0.012754953 0.007360379 -0.008628589 0.067873045 -0.018357911 -0.006855866 -0.067965429 0.018386740 -0.006798641 -0.074901631 0.009872789 0.000233336 0.074933702 -0.009875668 0.000195191 -0.000600792 -0.005410468 -0.013351919 0.001748701 -0.004335421 0.004088184 0.000564067 0.005458029 -0.013396662 -0.001764719 0.004308829 0.004094711 -0.001088513 0.016344229 -0.002177182 0.001083183 -0.016236694 -0.002197425 0.074933702 0.024756429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -382.049599343494 -382.049632504125 -0.000033160632 -382.049631904809 0.000000599316 -382.049632854458 -0.000000949649 -382.049632854152 0.000000000306 -382.049632875039 -0.000000020887 -382.049632876235 -0.000000001195 -382.049632876256 -0.000000000021 -382.049632876256 -0.000000000001 -382.049632876255 0.000000000001 -382.049632876 10 3.801075059388e+02 -1.458739770631e+03 4.136408103722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775405 -18.775403 -9.984132 -9.984123 -9.944453 -9.944002 -9.937756 -9.937739 -0.941126 -0.941117 -0.743264 -0.714094 -0.672970 -0.636691 -0.556876 -0.488789 -0.479470 -0.437964 -0.435060 -0.413038 -0.411333 -0.327469 -0.316356 -0.310828 -0.297116 -0.246305 -0.238383 -0.228591 -0.222698 -0.070420 -0.068698 0.037300 0.037856 0.065277 0.088825 0.091692 0.105459 0.132149 0.150783 0.155477 0.157641 0.184003 0.186564 0.195418 0.203554 0.210446 0.248669 0.253456 0.253464 0.283214 0.284807 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2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13241 0.85943 0.95323 0.90490 1.24203 1.03230 1.14685 0.49401 0.25015 0.40634 1.13241 0.85943 0.95323 0.90490 1.24205 1.03157 1.14757 0.49402 0.24952 0.40695 1.17435 0.81427 0.74176 0.64899 0.83945 0.93251 0.84228 0.11303 0.19264 0.10559 1.17435 0.81427 0.74176 0.64899 0.83945 0.93197 0.84283 0.11303 0.19224 0.10599 1.17453 0.81393 0.75419 0.35645 0.94726 0.78892 0.78981 -0.06049 0.20953 0.21334 1.17453 0.81393 0.75419 0.35645 0.94726 0.78904 0.78969 -0.06049 0.20966 0.21321 1.17437 0.81395 0.74858 0.26110 0.94840 0.83058 0.82466 0.03624 0.18309 0.18975 1.17437 0.81395 0.74858 0.26110 0.94840 0.83046 0.82479 0.03624 0.18305 0.18979 0.50762 0.26546 0.50749 0.24132 0.50762 0.26546 0.50749 0.24132 0.48684 0.16652 0.48684 0.16652 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.421664 -0.421662 -0.404877 -0.404881 0.012518 0.012526 -0.010725 -0.010727 0.226913 0.251196 0.226913 0.251198 0.346635 0.346636 0.00000 -9.94808055e-05 1.39287660e-03 -9.76280934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 0.0035 -2.4815 2.4815 -52.7859 -40.1501 -48.9320 4.4372 0.0064 0.0126 -5.4966 7.1392 -1.6427 4.4372 0.0064 0.0126 -0.0097 -0.0281 3.5904 -0.0324 0.0709 -52.0283 0.0322 0.0187 7.6584 10.7235 -2889.5625 -75.1833 -130.2522 73.2096 0.1174 38.6656 0.0318 0.1150 0.0424 -312.8416 -447.8346 -33.0090 0.1912 -0.0075 22.9725 0 -382.0496329 6.761E-10 5.55E-6 -4.0865717,5.3078505,-1.2212787,3.2989159,0.004789,0.009373 C01 [X(C6H6O2)] -0.0000995 0.0013929 -0.9762809 @ -0.000007339 -0.000002630 -0.000003894 0.000005741 0.000001682 -0.000002216 0.000020815 0.000004551 -0.000001017 -0.000019947 -0.000002684 -0.000005273 -0.000010084 0.000000179 0.000001530 0.000010267 -0.000000314 0.000001632 0.000002338 -0.000002249 0.000001458 -0.000002295 0.000002020 0.000002651 -0.000001516 0.000001073 0.000000083 -0.000002935 0.000002148 0.000001346 0.000001304 -0.000001357 0.000000846 0.000003040 -0.000002773 0.000002839 0.000000113 0.000000071 0.000000137 0.000000499 0.000000282 -0.000000122 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.2,2.2,3.2,4.2/rA:14OOCCC2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000094973 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.2,2.2,3.2,4.2/rA:14OOCCC2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27425.inp" -scrdir="/scratch/" chk=000094973-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.034987 0.014746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534992e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 282.9418250078 92 216 92 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.2,2.2,3.2,4.2/rA:14OOCCC2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 8.111468 0.000000 1.476173 7.505500 0.000000 7.505440 1.476164 6.792784 0.000000 2.468952 6.064683 1.468985 5.323912 0.000000 6.064633 2.468956 5.323910 1.468986 3.855125 0.000000 3.568134 4.861923 2.711232 4.081564 1.242374 2.612757 0.000000 4.861886 3.568161 4.081562 2.711234 2.612757 1.242374 1.370385 0.000000 2.138955 8.108043 1.111448 7.234096 2.115562 5.783423 3.251566 4.568477 0.000000 2.049451 7.848534 1.103827 7.262072 2.122821 5.814643 3.271476 4.595692 1.791645 0.000000 8.108003 2.138957 7.234113 1.111450 5.783434 2.115562 4.568486 3.251567 7.564590 7.656710 0.000000 7.848391 2.049450 7.261999 1.103828 5.814590 2.122813 4.595650 3.271448 7.656611 7.855878 1.791637 0.000000 0.991570 7.926776 2.026219 7.252776 2.613113 5.851929 3.523009 4.706953 2.482434 2.878911 7.905805 7.462487 0.000000 7.926927 0.991570 7.252969 2.026219 5.852094 2.613168 4.707092 3.523117 7.905977 7.462763 2.482414 2.878920 7.863482 0.000000 C6H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.2,2.2,3.2,4.2/rA:14OOCCC2C2C2C2HHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;; 10.5116029 0.5081308 0.4990593 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= 1830 NPrTT= 9502 LenC2= 1653 LenP2D= 6032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 1.61D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 88 88 88 88 88 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -381.924369268993 -381.938261330506 -0.013892061512 -382.038135335122 -0.099874004617 -382.045939383838 -0.007804048715 -382.047737401315 -0.001798017478 -382.049581502600 -0.001844101285 -382.049599824550 -0.000018321951 -382.049600797337 -0.000000972786 -382.049633733758 -0.000032936421 -382.049633752973 -0.000000019215 -382.049633742187 0.000000010786 -382.049633754689 -0.000000012503 -382.049633754972 -0.000000000283 -382.049633755077 -0.000000000104 -382.049633755073 0.000000000004 -382.049633755 15 3.801075013533e+02 -1.458739752787e+03 4.136407926705e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113533. IVT= 45410 IEndB= 45410 NGot= 4160749568 MDV= 4151551378 LenX= 4151551378 LenY= 4151542473 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10082962. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.06D-15 2.22D-09 XBig12= 5.61D+02 1.64D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.06D-15 2.22D-09 XBig12= 4.13D+02 4.16D+00. 42 vectors produced by pass 2 Test12= 4.06D-15 2.22D-09 XBig12= 1.67D+00 2.13D-01. 42 vectors produced by pass 3 Test12= 4.06D-15 2.22D-09 XBig12= 1.01D-03 6.77D-03. 27 vectors produced by pass 4 Test12= 4.06D-15 2.22D-09 XBig12= 2.55D-07 6.96D-05. 3 vectors produced by pass 5 Test12= 4.06D-15 2.22D-09 XBig12= 3.54D-11 8.68D-07. 1 vectors produced by pass 6 Test12= 4.06D-15 2.22D-09 XBig12= 2.82D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 199 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.662 -0.001 42.316 7.543 -0.001 45.451 387.052 -0.004 62.766 30.352 -0.001 68.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT134.700S 2017-06-21T01:24:09.000+02:00 -18.77541 -18.77540 -9.98413 -9.98412 -9.94445 -9.94400 -9.93776 -9.93774 -0.94113 -0.94112 -0.74326 -0.71409 -0.67297 -0.63669 -0.55688 -0.48879 -0.47947 -0.43796 -0.43506 -0.41304 -0.41133 -0.32747 -0.31636 -0.31083 -0.29712 -0.24631 -0.23838 -0.22859 -0.22270 -0.07042 -0.06870 0.03730 0.03786 0.06528 0.08883 0.09169 0.10546 0.13215 0.15078 0.15548 0.15764 0.18400 0.18657 0.19542 0.20355 0.21045 0.24867 0.25345 0.25346 0.28321 0.28481 0.31914 0.32518 0.36573 0.36972 0.37856 0.48632 0.49431 0.52167 0.52987 0.58994 0.59775 0.64795 0.65605 0.70791 0.76457 0.76739 0.79049 0.83594 0.83598 0.88813 0.90543 0.92090 0.96094 1.00622 1.04858 1.05132 1.07081 1.09380 1.19176 1.25033 1.27389 1.56770 1.57177 22.22849 22.48715 22.54665 22.59958 22.77998 22.83265 41.45195 41.45697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.421663 -0.421661 -0.404877 -0.404881 0.012516 0.012524 -0.010723 -0.010726 0.226913 0.251198 0.226912 0.251199 0.346635 0.346636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.075028 -0.075025 0.073233 0.073230 0.012516 0.012524 -0.010723 -0.010726 0.00000 -8.61190708e-05 -9.76286237e-01 -7.88248659e-05 1.65661911e+02 -9.17354415e-04 4.23163343e+01 7.54321129e+00 -6.68925376e-04 4.54510036e+01 -14.2753 -2.4821 0.0007 0.0007 0.0009 2.7023 18.5800 65.1562 74.6486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3159 65.1520 74.5468 157.3572 165.0650 277.4161 277.9330 326.0873 350.0254 424.5740 470.3026 507.5074 542.4421 641.3705 879.6288 921.8412 967.8268 969.1908 971.8605 1164.4770 1169.5618 1279.8394 1288.6940 1289.1451 1364.3319 1372.6635 1447.6311 1447.6537 2172.9856 2290.5082 2953.3321 2953.5416 3058.4789 3058.5026 3557.9643 3558.2235 2.9415 5.4125 3.4838 5.2720 3.2877 1.5525 3.7786 1.3728 2.2958 6.1177 9.0062 9.5240 9.2279 5.2797 4.7415 4.8475 1.7489 1.7181 4.9473 1.0903 1.0963 4.1244 1.2852 1.2018 1.1827 1.2803 1.0782 1.0767 11.7642 11.8668 1.0682 1.0682 1.0916 1.0916 1.0666 1.0666 0.0006 0.0135 0.0114 0.0769 0.0528 0.0704 0.1720 0.0860 0.1657 0.6497 1.1737 1.4453 1.5998 1.2796 2.1615 2.4270 0.9652 0.9509 2.7531 0.8711 0.8835 3.9804 1.2575 1.1767 1.2971 1.4213 1.3312 1.3294 32.7286 36.6817 5.4892 5.4901 6.0162 6.0161 7.9549 7.9561 1.8527 0.2138 2.8967 7.3148 1.6525 182.4809 23.7381 69.8671 146.0297 10.2059 3.5120 0.1610 6.1301 22.4671 59.2336 112.5422 34.0990 0.1808 89.9735 29.6155 18.8067 1.4687 9.9334 9.4284 128.5424 14.3087 6.4841 7.5230 10.7022 0.1580 20.0665 75.3255 1.5687 15.6451 17.2953 8.5408 8 8 6 6 6 6 6 6 1 1 1 1 1 1 -0.05 0.14 0.13 0.05 0.14 -0.13 0.01 -0.06 -0.12 -0.01 -0.06 0.12 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