Gaussian 09 GINC-KIMIK2063 CBGUSER 000076325 EM64L-G09RevD.01 10-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 192.08199999999994 0 1 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:26OOOO1O1O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s1s4;s2s5;s3s6;s9;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-789.inp" -scrdir="/scratch/" chk=000076325.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 000076325 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 7 9 7 10 8 11 9 10 11 8 15 16 17 12 13 14 18 19 20 21 22 23 24 25 26 1.4407 1.363 1.4458 1.3634 1.421 1.3678 1.2234 1.2235 1.2236 1.5249 1.0974 1.0979 1.0916 1.4986 1.4985 1.4988 1.0929 1.0937 1.0929 1.0929 1.0938 1.0929 1.0929 1.0928 1.0937 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 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 1 1 1 2 2 8 3 3 3 7 7 16 1 1 4 2 2 5 3 3 6 9 9 9 18 18 19 10 10 10 21 21 22 11 11 11 24 24 25 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 2 8 15 8 15 15 7 16 17 16 17 17 4 12 12 5 13 13 6 14 14 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.1462 116.3955 115.8303 110.6406 108.9254 110.6482 107.1475 108.3112 111.1136 109.287 108.6993 108.456 109.2396 113.2882 107.7699 126.594 109.4234 123.9826 126.4452 109.4966 124.0581 126.0316 109.9134 124.055 109.8214 109.3669 109.8385 108.5766 110.6564 108.5473 109.8371 109.3582 109.8228 108.5574 110.6526 108.579 109.8034 109.8027 109.3717 110.6471 108.586 108.5975 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|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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 9 9 9 7 7 10 10 10 7 7 11 11 11 8 8 1 1 1 2 2 2 15 15 15 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 9 9 7 7 7 10 10 8 8 8 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 2 8 15 4 12 1 8 15 5 13 7 16 17 6 14 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 26 -179.762 -62.2319 60.1901 0.0013 179.9168 -62.3292 179.0551 59.1087 0.0036 179.9205 179.9979 60.8535 -56.0593 0.0128 179.9749 -177.1559 -58.3469 61.7951 -57.4349 61.3742 -178.4839 60.7032 179.5122 -60.3459 -61.3538 179.5915 60.5624 118.5644 -0.4902 -119.5194 60.6505 179.6859 -61.2609 -119.4301 -0.3947 118.6585 60.7567 -61.113 179.815 -119.2804 118.8499 -0.2221 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|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-06 119 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5341 LenP2D= 17637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.44D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00036 0.00152 0.00225 0.00388 0.00628 0.00983 0.01991 0.02254 0.02286 0.03508 0.04101 0.04379 0.04545 0.05182 0.05797 0.06056 0.06375 0.07154 0.07341 0.07366 0.07413 0.07485 0.09660 0.11359 0.13251 0.15098 0.15231 0.15986 0.16003 0.16109 0.16253 0.16382 0.16450 0.16659 0.16836 0.18020 0.20902 0.22349 0.23320 0.24221 0.24866 0.24934 0.25134 0.26062 0.26957 0.28778 0.28997 0.30393 0.32147 0.32757 0.32918 0.33269 0.33907 0.34169 0.34234 0.34361 0.34385 0.34416 0.34449 0.34492 0.34497 0.34548 0.34855 0.36868 0.40791 0.44963 0.47822 0.51550 0.87525 0.91643 0.93336 RFO step: Lambda=-4.91846711D-09. 1 2 3 0.00152823 0.00000334 0.00000000 0.00000325 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.78990 2.68742 2.75939 2.68204 2.79520 2.66708 2.35321 2.35495 2.35751 2.88050 2.08770 2.08512 2.08327 2.84945 2.85079 2.85645 2.08202 2.07800 2.08874 2.08410 2.07722 2.08724 2.08381 2.08691 2.07734 2.03308 2.02964 2.04633 1.86874 1.88966 1.90442 1.87528 1.94000 1.98176 1.88427 1.92179 1.87100 1.94141 1.90854 1.93480 2.14196 1.91666 2.22456 2.13909 1.91623 2.22776 2.15300 1.91286 2.21719 1.93463 1.91772 1.90144 1.93129 1.87784 1.89996 1.92783 1.91642 1.91314 1.92494 1.86986 1.91107 1.92631 1.91641 1.91441 1.87292 1.92416 1.90918 2.30786 -1.95822 0.20656 0.19311 -2.95066 -1.31384 2.94268 0.76463 -0.00450 3.12239 2.14753 0.02501 -2.08124 0.03993 -3.11864 3.03495 -1.13791 1.00486 -1.23539 0.87493 3.01770 0.91726 3.02758 -1.11283 -0.69485 -2.83492 1.36822 2.44443 0.30436 -1.77569 0.89290 3.01960 -1.16353 -2.26435 -0.13765 1.96241 0.90102 -1.16024 3.02442 -2.25833 1.96360 -0.13493 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00016 0.00014 0.00001 -0.00014 -0.00013 0.00029 0.00004 0.00004 0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00005 -0.00005 -0.00004 0.00021 0.00039 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00011 0.00008 0.00009 0.00013 0.00010 0.00012 0.00059 0.00055 0.00060 0.00062 0.00058 0.00064 0.00445 0.00464 0.00419 0.00464 0.00483 0.00438 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00004 0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00024 -0.00026 -0.00024 -0.00004 -0.00007 0.00003 0.00003 0.00004 0.00002 -0.00003 -0.00024 -0.00023 -0.00022 0.00003 0.00002 -0.00008 -0.00009 -0.00009 -0.00007 -0.00009 -0.00008 -0.00009 -0.00010 -0.00010 0.00007 0.00009 0.00010 0.00004 0.00006 0.00007 -0.00089 -0.00081 -0.00091 -0.00093 -0.00086 -0.00096 0.00038 0.00037 0.00033 0.00037 0.00037 0.00032 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00005 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00009 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00018 0.00016 0.00001 -0.00013 -0.00016 0.00031 -0.00020 -0.00021 -0.00020 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00004 0.00002 -0.00029 -0.00028 -0.00026 0.00024 0.00041 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 0.00017 0.00017 0.00019 0.00017 0.00017 0.00019 -0.00029 -0.00027 -0.00031 -0.00031 -0.00028 -0.00032 0.00484 0.00501 0.00453 0.00502 0.00519 0.00471 2.78990 2.68746 2.75938 2.68203 2.79518 2.66710 2.35319 2.35495 2.35749 2.88050 2.08771 2.08513 2.08327 2.84945 2.85080 2.85646 2.08202 2.07801 2.08874 2.08410 2.07722 2.08724 2.08388 2.08686 2.07731 2.03309 2.02966 2.04634 1.86875 1.88968 1.90442 1.87525 1.94000 1.98176 1.88428 1.92178 1.87099 1.94139 1.90856 1.93480 2.14197 1.91663 2.22458 2.13908 1.91624 2.22776 2.15299 1.91278 2.21727 1.93462 1.91772 1.90144 1.93130 1.87785 1.89995 1.92785 1.91641 1.91313 1.92496 1.86987 1.91105 1.92612 1.91656 1.91443 1.87279 1.92400 1.90949 2.30766 -1.95843 0.20636 0.19308 -2.95070 -1.31382 2.94268 0.76465 -0.00446 3.12241 2.14724 0.02474 -2.08150 0.04016 -3.11823 3.03493 -1.13794 1.00483 -1.23541 0.87490 3.01767 0.91723 3.02753 -1.11288 -0.69468 -2.83475 1.36841 2.44460 0.30452 -1.77550 0.89261 3.01933 -1.16384 -2.26466 -0.13794 1.96208 0.90586 -1.15523 3.02895 -2.25331 1.96879 -0.13022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.007364 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.556346e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 7 9 7 10 8 11 9 10 11 8 15 16 17 12 13 14 18 19 20 21 22 23 24 25 26 1.4763 1.4221 1.4602 1.4193 1.4792 1.4114 1.2453 1.2462 1.2475 1.5243 1.1048 1.1034 1.1024 1.5079 1.5086 1.5116 1.1018 1.0996 1.1053 1.1029 1.0992 1.1045 1.1027 1.1043 1.0993 -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 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 1 1 1 2 2 8 3 3 3 7 7 16 1 1 4 2 2 5 3 3 6 9 9 9 18 18 19 10 10 10 21 21 22 11 11 11 24 24 25 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 2 8 15 8 15 15 7 16 17 16 17 17 4 12 12 5 13 13 6 14 14 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 116.4867 116.2898 117.2459 107.071 108.2696 109.1153 107.4453 111.1539 113.5466 107.9605 110.1105 107.2001 111.2345 109.3515 110.8561 122.725 109.8167 127.4582 122.5606 109.7921 127.6411 123.3577 109.5987 127.0355 110.8459 109.8773 108.9446 110.6546 107.5921 108.8598 110.4566 109.8027 109.6148 110.2909 107.1353 109.4964 110.3693 109.802 109.6879 107.3106 110.2462 109.3881 -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|-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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 9 9 9 7 7 10 10 10 7 7 11 11 11 8 8 1 1 1 2 2 2 15 15 15 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 7 7 7 9 9 7 7 7 10 10 8 8 8 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 2 8 15 4 12 1 8 15 5 13 7 16 17 6 14 3 16 17 3 16 17 3 16 17 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 132.2306 -112.1978 11.8351 11.0647 -169.0605 -75.2772 168.6029 43.81 -0.2576 178.8995 123.0443 1.4331 -119.2462 2.2877 -178.6846 173.8901 -65.1973 57.5743 -70.7827 50.1299 172.9016 52.5552 173.4678 -63.7605 -39.8119 -162.4291 78.3933 140.0554 17.4383 -101.7393 51.1595 173.0101 -66.6653 -129.7377 -7.887 112.4376 51.6246 -66.4769 173.2866 -129.3928 112.5058 -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|-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 0 0 0 0 0 0 0 0 0 0 192.08199999999994 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:26OOOO1O1O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s1s4;s2s5;s3s6;s9;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373737 0.000000 3.656079 2.751738 0.000000 2.311463 4.188444 4.049354 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0.73664 -0.31976 -0.38383 -0.24097 -0.68946 -0.05967 0.10069 -0.21892 -0.32273 -0.15787 -0.05141 0.35657 0.03327 -0.66681 0.23610 0.54445 0.27450 -0.08400 -0.11131 -0.04875 -0.19975 0.14279 -0.36608 -0.00925 -0.32409 -0.21432 -0.06470 -0.00447 0.11658 -0.04892 -0.21807 -0.03301 -0.38323 -0.52775 -0.37284 0.18243 0.16351 0.21370 -0.39945 -0.13396 0.00686 -0.01684 0.03793 -0.09997 -0.11752 -0.20185 -0.47150 -0.88141 0.02589 -0.90566 0.38396 -0.22886 -0.62014 0.61589 -0.29878 0.44494 -0.21250 -0.42558 -0.36314 -0.19576 0.14115 0.15315 -0.31708 -0.97329 1.82856 0.29303 -0.36675 0.44738 -0.03257 0.26368 0.16684 0.31714 -0.02459 -0.22662 0.14783 -0.01421 0.10504 -0.01831 -0.04524 -0.01496 -0.04576 -0.01867 0.02438 0.04644 -0.04458 -0.11638 0.00022 -0.00696 0.00264 0.00072 -0.03718 0.00658 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85931 0.95032 0.87290 1.17798 1.03777 1.24069 0.36222 0.16170 0.41579 1.13235 0.85926 0.95376 0.87380 1.16470 1.03381 1.25037 0.31008 0.20393 0.43126 1.13230 0.85935 0.94848 0.86831 0.99865 1.21583 1.24754 0.12579 0.38973 0.43400 1.13249 0.85919 0.97517 0.84575 1.12407 1.23710 1.03772 0.31559 0.39181 0.30825 1.13250 0.85918 0.97732 0.84399 1.09717 1.27023 1.02606 0.28958 0.39372 0.31971 1.13250 0.85919 0.97632 0.84383 1.29119 1.07304 1.03106 0.42482 0.26677 0.32493 1.17445 0.81402 0.76162 0.52862 0.83754 0.71370 0.96004 0.03788 -0.00983 0.14908 1.17425 0.81413 0.74474 0.62127 0.78268 0.90945 0.95860 0.01090 0.14200 0.16600 1.17458 0.81402 0.81500 0.18841 0.86955 0.80359 0.79762 0.07157 0.06015 0.11165 1.17458 0.81403 0.81356 0.19211 0.79698 0.89320 0.77988 0.09231 0.04834 0.11971 1.17458 0.81404 0.81222 0.18997 0.83044 0.85691 0.78023 0.06640 0.07982 0.12386 1.17412 0.81430 0.72787 0.71085 0.89828 0.93690 0.93204 0.17257 0.19729 0.20030 1.17413 0.81429 0.72833 0.70702 0.95880 0.87310 0.93442 0.21828 0.15253 0.20370 1.17413 0.81429 0.72852 0.70369 0.91418 0.91573 0.93500 0.18379 0.18820 0.20520 0.51236 0.22438 0.51206 0.24601 0.50967 0.19116 0.50729 0.24521 0.50755 0.24491 0.50625 0.23518 0.50723 0.24342 0.50774 0.24416 0.50717 0.24330 0.50767 0.24477 0.50765 0.24444 0.50808 0.24546 -0.3991 -2.3922 -1.0215 2.6316 -84.5326 -77.6367 -82.0701 -12.0783 9.7857 -0.8947 -3.1194 3.7764 -0.6570 -12.0783 9.7857 -0.8947 14.1518 -32.9707 1.5487 -30.5994 -6.3458 10.4256 -0.4777 -1.8620 -17.7919 2.9640 -2647.2463 -1636.1622 -205.1468 -170.5069 86.6340 28.7201 -25.4616 -12.0936 0.1764 -696.4335 -495.1667 -333.8755 42.6503 27.9591 3.8344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08199999999994 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:26OOOO1O1O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s1s4;s2s5;s3s6;s9;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361671 0.000000 3.719873 2.911638 0.000000 2.342616 3.989318 4.556229 0.000000 3.053366 2.339036 4.685448 3.602091 0.000000 4.895692 3.773480 2.341920 6.437101 6.044046 0.000000 1.476349 1.460207 2.429379 2.776617 2.748923 3.914660 0.000000 2.431879 2.406293 1.479154 3.670344 4.226790 2.788298 1.524297 0.000000 1.422122 3.522042 4.608615 1.245262 3.381246 6.124680 2.464710 3.436206 0.000000 3.009936 1.419275 4.112218 4.226417 1.246184 5.085921 2.445886 3.720587 3.820961 0.000000 4.749594 3.546779 1.411356 5.906588 5.595889 1.247538 3.520923 2.468053 5.822570 4.778079 0.000000 2.397918 4.570228 5.973808 2.471493 4.227292 7.220507 3.762496 4.673430 1.507862 4.704983 7.092762 0.000000 4.302222 2.395853 4.997209 5.725104 2.474874 5.431092 3.752972 4.779560 5.233982 1.508573 5.297945 5.951000 0.000000 6.005686 4.591140 2.389129 6.846867 6.355971 2.472403 4.642690 3.773357 6.959045 5.600680 1.511566 8.323667 5.997308 0.000000 2.113843 2.125330 2.671634 2.307764 2.538457 4.609590 1.104766 2.211216 2.494311 2.641250 3.946821 3.948319 4.070158 4.793615 0.000000 2.740448 2.595970 2.127843 4.466796 4.713967 2.300552 2.181579 1.103397 3.967163 3.999081 2.514357 4.965195 4.815094 4.002506 3.122142 0.000000 2.649031 3.363742 2.089886 3.370592 4.863569 3.508513 2.156957 1.102419 3.288873 4.572201 3.159664 4.501794 5.758292 4.354334 2.570879 1.816301 0.000000 2.531392 4.743350 6.074360 3.264807 4.849884 7.004488 3.999114 4.656576 2.160991 5.083822 7.058430 1.101757 6.209796 8.401047 4.443156 4.719230 4.472772 0.000000 3.329451 5.532412 6.678825 2.657226 5.011587 8.076947 4.591508 5.428013 2.147177 5.632974 7.876534 1.099632 6.931608 9.055440 4.601732 5.815510 5.082050 1.810456 0.000000 2.799481 4.583744 6.457155 3.062061 3.844138 7.639899 4.085399 5.219871 2.139519 4.411070 7.526147 1.105313 5.521290 8.726266 4.254092 5.468212 5.244924 1.780929 1.793515 0.000000 4.839116 2.599805 4.683416 6.270587 3.224071 4.903789 4.006012 4.761050 5.874352 2.157554 4.746790 6.745758 1.102859 5.267473 4.322948 4.766661 5.812773 6.963447 7.727043 6.433614 0.000000 5.043091 3.342396 5.909357 6.190376 2.646105 6.483951 4.576291 5.732410 5.776504 2.146542 6.271889 6.405095 1.099217 6.847515 4.709709 5.855196 6.663114 6.778793 7.321693 5.830572 1.807037 0.000000 4.352505 2.708219 5.413541 6.096591 3.132372 5.494164 4.070693 4.989939 5.397238 2.148128 5.604841 5.903643 1.104518 6.475851 4.618481 4.797521 5.966286 5.989409 6.947002 5.437332 1.775965 1.799625 0.000000 5.989274 4.368813 2.596358 6.663737 5.825476 3.220645 4.538497 4.011825 6.863845 5.147224 2.158964 8.271785 5.511865 1.102705 4.504030 4.410301 4.670466 8.478261 8.996439 8.577689 4.753614 6.243430 6.147080 0.000000 6.422116 5.320729 2.703700 6.980721 6.981538 3.133331 5.099591 4.102574 7.231035 6.357688 2.153004 8.633767 6.915025 1.104346 5.130097 4.459941 4.422381 8.731919 9.264758 9.141279 6.250841 7.747298 7.424336 1.777705 0.000000 6.813218 5.248509 3.334669 7.845309 7.114065 2.637159 5.491995 4.597119 7.866757 6.240169 2.147753 9.176455 6.409651 1.099279 5.750813 4.612856 5.234865 9.180825 9.960647 9.542659 5.565120 7.265913 6.802994 1.806470 1.798332 0.000000 0.8759680 0.3980147 0.3138657 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5349 LenP2D= 17668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.81D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.081387893149 -761.886889653632 0.194498239518 -762.331853632893 -0.444963979261 -762.373917275068 -0.042063642175 -762.476906822372 -0.102989547303 -762.484515885663 -0.007609063292 -762.484894116990 -0.000378231327 -762.485049395077 -0.000155278087 -762.485052775338 -0.000003380261 -762.485057583451 -0.000004808113 -762.485057081406 0.000000502045 -762.485057765897 -0.000000684491 -762.485057778280 -0.000000012383 -762.485057786277 -0.000000007997 -762.485057786776 -0.000000000499 -762.485057786804 -0.000000000028 -762.485057786845 -0.000000000041 -762.485057787 17 7.601622710237e+02 -3.660440416160e+03 1.201658130949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57021235e-01 -9.41176637e-01 -4.01882297e-01 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003507787 -0.022897589 -0.015065782 0.016022675 0.022814310 -0.012546025 -0.001742682 -0.021707196 0.015574541 0.029131438 0.010289053 0.029358099 -0.022935996 0.021190028 0.023731543 -0.001050451 0.035866383 -0.023978379 0.028265545 -0.001467074 0.015737919 -0.010055524 0.009701903 -0.017562630 -0.034670465 0.020483685 -0.016565594 -0.007273036 -0.037801052 -0.011227399 0.021415833 -0.027459809 0.016968164 -0.001763131 0.006768307 0.001497594 -0.005092127 -0.005284861 0.000534589 0.006819715 0.000076572 -0.000693981 -0.003870634 0.002708041 0.006159552 -0.002835227 0.001299940 -0.006894448 -0.005959107 0.006135361 0.003339475 -0.003486020 -0.002689673 -0.007047063 0.000749066 0.003823253 0.001684272 -0.006338113 -0.004238336 -0.002914120 0.007186578 -0.003719081 -0.002104610 -0.003669553 -0.001333194 0.001348200 0.004671203 -0.001903889 -0.006525501 -0.001982538 -0.007683174 0.002055194 -0.001571813 -0.004792655 0.006496404 0.003542153 0.001820746 -0.001360014 0.037801052 0.013869568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.509135918569 -762.509173025368 -0.000037106799 -762.509147536867 0.000025488501 -762.509146093111 0.000001443756 -762.509147807206 -0.000001714094 -762.509147806946 0.000000000260 -762.509147820491 -0.000000013545 -762.509147820550 -0.000000000058 -762.509147820624 -0.000000000074 -762.509147820624 0.000000000000 -762.509147821 10 7.591978809387e+02 -3.645593951548e+03 1.195165664566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820996 -18.819546 -18.814539 -18.778161 -18.776075 -18.770101 -10.046906 -10.045620 -10.040027 -10.028524 -9.970017 -9.918696 -9.916642 -9.914747 -1.039381 -1.014680 -1.011745 -0.960248 -0.940739 -0.935706 -0.742345 -0.704470 -0.697783 -0.672271 -0.608374 -0.555910 -0.530225 -0.515015 -0.462706 -0.451439 -0.448593 -0.439623 -0.430239 -0.424784 -0.418372 -0.414035 -0.407229 -0.393466 -0.382144 -0.374679 -0.370876 -0.367268 -0.352044 -0.341973 -0.336827 -0.335352 -0.320603 -0.306558 -0.286265 -0.279389 -0.263844 -0.244228 -0.240470 -0.237992 -0.063545 -0.059515 -0.052968 0.020089 0.053759 0.085579 0.087595 0.095439 0.097784 0.114949 0.121060 0.125049 0.126905 0.127572 0.145861 0.152622 0.154250 0.160231 0.163753 0.167063 0.168548 0.170636 0.175736 0.188851 0.212849 0.219848 0.233806 0.242545 0.247343 0.250787 0.251561 0.257278 0.261444 0.262791 0.289453 0.296256 0.309126 0.327872 0.333598 0.360284 0.368966 0.376259 0.390437 0.403865 0.411736 0.436631 0.461395 0.482790 0.491652 0.500025 0.528315 0.542533 0.584755 0.614569 0.622184 0.636552 0.649533 0.650472 0.684505 0.697674 0.738313 0.776227 0.785117 0.805898 0.811589 0.828185 0.850700 0.858636 0.866551 0.885842 0.887411 0.907470 0.930015 0.936450 0.971770 1.015491 1.041196 1.048409 1.066248 1.069233 1.082265 1.092196 1.096393 1.107528 1.132542 1.176172 1.244806 1.255948 1.271555 1.304006 1.587369 1.614114 1.640617 1.658456 1.701771 1.777151 22.345071 22.350820 22.369376 22.441086 22.570643 22.596953 22.599997 22.601338 41.472512 41.483377 41.499462 41.503859 41.512356 41.527513 29.115040 29.115413 29.116143 29.116925 29.116917 29.117196 15.958000 15.958329 15.958582 15.960040 15.956761 15.954703 15.954808 15.954899 2.398067 2.497112 2.557827 2.760456 2.824791 2.896468 1.726697 1.554187 1.535003 1.580359 1.811248 1.904429 1.466571 1.941645 1.475345 1.780930 1.506501 1.821903 1.501472 1.396175 1.531457 1.917086 1.645077 1.629746 1.590378 1.267785 1.328576 1.330699 1.619046 1.623799 1.694950 2.147674 2.292172 2.116130 2.389803 2.393884 2.433685 2.432731 2.484716 2.438603 2.258863 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7.591978809387D+02 PT6297.400S 2017-06-10T08:03:20.000+02:00 Mulliken charges: 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 O O O O O O C C C C C C C C H H H H H H H H H H H H -0.210999 -0.213309 -0.219988 -0.227147 -0.209469 -0.223654 0.032878 -0.324016 0.293876 0.275309 0.271512 -0.764513 -0.764604 -0.762741 0.263255 0.241937 0.299164 0.247494 0.247531 0.258577 0.249351 0.248099 0.249532 0.247561 0.247915 0.246452 0.00000 -18.77010 -10.04691 -10.04562 -10.04003 -10.02852 -9.97002 -9.91870 -9.91664 -9.91475 -1.03938 -1.01468 -1.01175 -0.96025 -0.94074 -0.93571 -0.74235 -0.70447 -0.69778 -0.67227 -0.60837 -0.55591 -0.53022 -0.51501 -0.46271 -0.45144 -0.44859 -0.43962 -0.43024 -0.42478 -0.41837 -0.41403 -0.40723 -0.39347 -0.38214 -0.37468 -0.37088 -0.36727 -0.35204 -0.34197 -0.33683 -0.33535 -0.32060 -0.30656 -0.28626 -0.27939 -0.26384 -0.24423 -0.24047 -0.23799 -0.06355 -0.05951 -0.05297 0.02009 0.05376 0.08558 0.08760 0.09544 0.09778 0.11495 0.12106 0.12505 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1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85924 0.95252 0.90270 1.09892 1.13307 1.17860 0.30086 0.32930 0.37633 1.13242 0.85924 0.95397 0.89447 1.16153 1.02638 1.22900 0.34682 0.21648 0.42662 1.13242 0.85930 0.95194 0.89298 1.06445 1.16536 1.18378 0.26316 0.35765 0.38813 1.13255 0.85914 0.97924 0.85479 1.20609 1.11302 1.05482 0.40583 0.39515 0.22260 1.13255 0.85914 0.97859 0.85792 1.09548 1.25193 1.02653 0.32702 0.39654 0.30044 1.13255 0.85915 0.97848 0.85366 1.20263 1.11583 1.05607 0.42481 0.40315 0.21269 1.17454 0.81401 0.76491 0.53445 0.83574 0.69297 0.95530 0.01644 0.00349 0.15651 1.17436 0.81410 0.74652 0.64320 0.77474 0.90017 0.93210 0.02784 0.16029 0.15254 1.17473 0.81401 0.81795 0.22105 0.81813 0.74969 0.84270 0.09097 0.10322 0.05572 1.17471 0.81399 0.81639 0.22415 0.76404 0.87276 0.77812 0.09808 0.03331 0.10821 1.17472 0.81405 0.81656 0.21953 0.79140 0.75280 0.87035 0.08971 0.11980 0.05085 1.17416 0.81434 0.72789 0.71459 0.88725 0.93275 0.92951 0.16845 0.20606 0.19430 1.17416 0.81433 0.72706 0.71940 0.95396 0.86674 0.92931 0.21606 0.15107 0.20234 1.17417 0.81433 0.72775 0.71300 0.91026 0.92070 0.91585 0.18559 0.19763 0.18647 0.50256 0.21384 0.50150 0.23487 0.51091 0.24926 0.50365 0.24548 0.50463 0.24741 0.50028 0.23834 0.50260 0.24437 0.50485 0.24747 0.50116 0.24216 0.50324 0.24631 0.50214 0.24550 0.50502 0.24857 Mulliken charges: 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 O O O O O O C C C C C C C C H H H H H H H H H H H H -0.263968 -0.246937 -0.259166 -0.223240 -0.226135 -0.239022 0.051641 -0.325859 0.311814 0.316238 0.300241 -0.749297 -0.754445 -0.745745 0.283602 0.263628 0.239822 0.250862 0.247964 0.261380 0.253030 0.247682 0.256679 0.250455 0.252364 0.246411 0.00000 4.80468648e-02 -3.71692170e-01 -3.83453445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1221 -0.9447 -0.9746 1.3629 -76.6196 -70.0214 -91.4599 -3.1032 16.3816 -5.0910 2.7474 9.3456 -12.0929 -3.1032 16.3816 -5.0910 4.7741 -9.5999 5.7131 -13.4196 13.2441 15.5108 -5.7788 -2.9981 -15.4611 -4.7900 -2547.4388 -1343.5332 -379.9132 159.3433 199.0056 280.1168 -62.1309 75.2790 -62.0115 -615.0381 -587.8873 -323.6186 -41.9310 52.2803 117.7993 0 -762.5091478 3.814E-9 5.396E-6 2.0425924,6.9482107,-8.9908031,-2.3071641,12.1793176,-3.7850466 C01 [X(C8H12O6)] 0.0480469 -0.3716922 -0.3834534 @ -0.000008975 -0.000000927 -0.000010218 -0.000000406 0.000004131 0.000011018 0.000009291 -0.000002564 -0.000009085 0.000000214 0.000003166 -0.000001120 -0.000006273 0.000007014 -0.000000977 -0.000000875 0.000001663 -0.000004600 0.000011971 -0.000008782 -0.000002974 -0.000000441 0.000004786 0.000006552 -0.000000398 0.000005040 0.000007959 0.000005203 -0.000000709 -0.000001585 -0.000011894 -0.000004505 -0.000002142 0.000000111 0.000005829 -0.000004071 0.000012182 -0.000005713 0.000011986 0.000010073 -0.000008680 -0.000006025 -0.000000450 0.000001652 0.000001544 -0.000000431 -0.000006222 -0.000003602 0.000001394 -0.000002061 -0.000003415 0.000000307 -0.000002837 -0.000002567 0.000001019 -0.000001854 -0.000000883 -0.000000920 -0.000001685 -0.000001692 -0.000001418 0.000003523 -0.000003895 -0.000001535 -0.000000017 0.000005846 -0.000011241 -0.000001656 0.000002567 0.000000140 0.000004479 0.000007165 -0.000005008 0.000000739 0.000005737 -0.000001639 0.000006190 -0.000001524 192.08199999999994 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:26OOOO1O1O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s1s4;s2s5;s3s6;s9;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000076325 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08199999999994 0 1 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:26OOOO1O1O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s1s4;s2s5;s3s6;s9;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2722.inp" -scrdir="/scratch/" chk=000076325-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 000076325 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000092 0.000024 0.066925 0.020350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.619030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.7212948020 164 384 164 54 54 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08199999999994 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:26OOOO1O1O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s1s4;s2s5;s3s6;s9;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361671 0.000000 3.719874 2.911639 0.000000 2.342615 3.989317 4.556229 0.000000 3.053365 2.339036 4.685448 3.602091 0.000000 4.895692 3.773481 2.341921 6.437100 6.044046 0.000000 1.476349 1.460207 2.429379 2.776616 2.748923 3.914660 0.000000 2.431879 2.406294 1.479154 3.670343 4.226790 2.788298 1.524296 0.000000 1.422121 3.522041 4.608615 1.245262 3.381246 6.124680 2.464709 3.436206 0.000000 3.009935 1.419274 4.112219 4.226416 1.246184 5.085921 2.445886 3.720587 3.820960 0.000000 4.749595 3.546779 1.411356 5.906588 5.595889 1.247539 3.520923 2.468053 5.822571 4.778080 0.000000 2.397917 4.570228 5.973808 2.471492 4.227292 7.220506 3.762495 4.673429 1.507862 4.704983 7.092762 0.000000 4.302221 2.395852 4.997210 5.725103 2.474873 5.431092 3.752972 4.779560 5.233981 1.508573 5.297945 5.951000 0.000000 6.005686 4.591140 2.389129 6.846866 6.355970 2.472404 4.642690 3.773356 6.959045 5.600680 1.511566 8.323666 5.997307 0.000000 2.113843 2.125330 2.671635 2.307764 2.538456 4.609590 1.104766 2.211216 2.494311 2.641249 3.946821 3.948318 4.070157 4.793615 0.000000 2.740449 2.595970 2.127843 4.466797 4.713967 2.300551 2.181579 1.103398 3.967163 3.999081 2.514357 4.965195 4.815094 4.002505 3.122142 0.000000 2.649031 3.363742 2.089886 3.370592 4.863570 3.508512 2.156956 1.102419 3.288874 4.572201 3.159664 4.501793 5.758292 4.354333 2.570879 1.816301 0.000000 2.531392 4.743350 6.074360 3.264807 4.849884 7.004487 3.999114 4.656575 2.160991 5.083821 7.058431 1.101757 6.209796 8.401047 4.443155 4.719230 4.472771 0.000000 3.329451 5.532411 6.678825 2.657226 5.011588 8.076946 4.591507 5.428013 2.147176 5.632973 7.876534 1.099632 6.931607 9.055440 4.601732 5.815511 5.082050 1.810456 0.000000 2.799481 4.583743 6.457155 3.062061 3.844138 7.639899 4.085398 5.219871 2.139518 4.411069 7.526147 1.105314 5.521290 8.726265 4.254091 5.468212 5.244924 1.780929 1.793516 0.000000 4.839116 2.599806 4.683417 6.270587 3.224070 4.903789 4.006013 4.761050 5.874352 2.157554 4.746790 6.745758 1.102859 5.267473 4.322948 4.766661 5.812773 6.963447 7.727043 6.433614 0.000000 5.043090 3.342396 5.909358 6.190375 2.646105 6.483951 4.576291 5.732409 5.776503 2.146542 6.271889 6.405094 1.099217 6.847515 4.709708 5.855196 6.663114 6.778792 7.321692 5.830571 1.807037 0.000000 4.352504 2.708217 5.413541 6.096590 3.132372 5.494163 4.070692 4.989939 5.397237 2.148127 5.604841 5.903642 1.104518 6.475851 4.618480 4.797520 5.966285 5.989408 6.947001 5.437331 1.775964 1.799624 0.000000 5.989274 4.368814 2.596358 6.663737 5.825475 3.220646 4.538498 4.011824 6.863845 5.147223 2.158964 8.271785 5.511864 1.102705 4.504030 4.410301 4.670466 8.478260 8.996438 8.577688 4.753614 6.243429 6.147080 0.000000 6.422116 5.320729 2.703699 6.980721 6.981538 3.133331 5.099592 4.102574 7.231035 6.357688 2.153004 8.633766 6.915025 1.104346 5.130098 4.459941 4.422381 8.731918 9.264758 9.141279 6.250842 7.747298 7.424335 1.777706 0.000000 6.813219 5.248509 3.334670 7.845309 7.114064 2.637160 5.491996 4.597119 7.866758 6.240169 2.147752 9.176454 6.409651 1.099280 5.750813 4.612856 5.234866 9.180825 9.960647 9.542659 5.565120 7.265913 6.802994 1.806470 1.798332 0.000000 C8H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08199999999994 AuxInfo=1/0/N:14,12,13,8,11,9,10,7,6,4,5,3,1,2/E:(2,3)(6,7)(10,11)(13,14)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:26OOOO1O1O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s1s4;s2s5;s3s6;s9;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8759681 0.3980147 0.3138658 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= 5886 NPrTT= 30220 LenC2= 5349 LenP2D= 17668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.81D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.112517590070 -761.853574004164 0.258943585906 -762.337922900140 -0.484348895976 -762.379815370587 -0.041892470447 -762.500334146849 -0.120518776262 -762.508678263105 -0.008344116256 -762.508938004985 -0.000259741880 -762.509133346259 -0.000195341275 -762.509139881772 -0.000006535513 -762.509143010641 -0.000003128868 -762.509142163397 0.000000847244 -762.509143348053 -0.000001184656 -762.509143347131 0.000000000922 -762.509143370966 -0.000000023835 -762.509143372195 -0.000000001228 -762.509143372432 -0.000000000238 -762.509143372453 -0.000000000020 -762.509143372 17 7.591979137223e+02 -3.645593883066e+03 1.195165531169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790979. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.33D-15 1.23D-09 XBig12= 1.27D+02 2.95D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.33D-15 1.23D-09 XBig12= 6.14D+01 2.26D+00. 78 vectors produced by pass 2 Test12= 7.33D-15 1.23D-09 XBig12= 1.76D-01 4.68D-02. 78 vectors produced by pass 3 Test12= 7.33D-15 1.23D-09 XBig12= 6.03D-05 7.53D-04. 55 vectors produced by pass 4 Test12= 7.33D-15 1.23D-09 XBig12= 4.64D-09 7.38D-06. 3 vectors produced by pass 5 Test12= 7.33D-15 1.23D-09 XBig12= 1.90D-13 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 370 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.423 -9.072 98.559 3.362 -3.455 92.820 186.759 -13.480 141.377 31.275 -15.533 198.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT969.400S 2017-06-10T08:07:29.000+02:00 -18.82100 -18.81954 -18.81453 -18.77816 -18.77608 -18.77011 -10.04691 -10.04562 -10.04003 -10.02852 -9.97002 -9.91869 -9.91664 -9.91475 -1.03938 -1.01468 -1.01175 -0.96025 -0.94074 -0.93571 -0.74235 -0.70447 -0.69778 -0.67227 -0.60837 -0.55591 -0.53023 -0.51502 -0.46270 -0.45144 -0.44860 -0.43962 -0.43024 -0.42479 -0.41837 -0.41404 -0.40723 -0.39347 -0.38214 -0.37468 -0.37088 -0.36727 -0.35205 -0.34198 -0.33683 -0.33536 -0.32060 -0.30656 -0.28627 -0.27939 -0.26384 -0.24423 -0.24047 -0.23800 -0.06355 -0.05952 -0.05297 0.02009 0.05376 0.08558 0.08758 0.09544 0.09778 0.11492 0.12106 0.12505 0.12690 0.12757 0.14585 0.15261 0.15425 0.16022 0.16375 0.16707 0.16853 0.17063 0.17573 0.18885 0.21284 0.21985 0.23380 0.24254 0.24733 0.25078 0.25155 0.25728 0.26145 0.26279 0.28946 0.29618 0.30912 0.32781 0.33359 0.36032 0.36896 0.37626 0.39043 0.40387 0.41173 0.43661 0.46143 0.48279 0.49162 0.50003 0.52832 0.54252 0.58475 0.61459 0.62219 0.63655 0.64953 0.65047 0.68449 0.69766 0.73830 0.77621 0.78511 0.80590 0.81157 0.82818 0.85071 0.85864 0.86655 0.88584 0.88740 0.90747 0.92999 0.93646 0.97175 1.01549 1.04119 1.04841 1.06624 1.06923 1.08227 1.09220 1.09638 1.10752 1.13254 1.17615 1.24479 1.25593 1.27152 1.30397 1.58735 1.61410 1.64061 1.65845 1.70175 1.77716 22.34507 22.35082 22.36937 22.44109 22.57064 22.59695 22.59999 22.60134 41.47251 41.48338 41.49946 41.50385 41.51235 41.52751 1-A. Mulliken charges: 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 O O O O O O C C C C C C C C H H H H H H H H H H H H -0.264024 -0.246939 -0.259117 -0.223212 -0.226097 -0.238964 0.051842 -0.325979 0.311797 0.316064 0.300157 -0.749277 -0.754427 -0.745716 0.283585 0.263696 0.239836 0.250867 0.247962 0.261366 0.253027 0.247676 0.256673 0.250437 0.252364 0.246403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O C C C C C C C C -0.264024 -0.246939 -0.259117 -0.223212 -0.226097 -0.238964 0.335427 0.177553 0.311797 0.316064 0.300157 0.010919 0.002949 0.003488 0.00000 -1.90577744e-01 3.55654025e-01 -3.53031813e-01 1.28423241e+02 -9.07209828e+00 9.85593731e+01 3.36204980e+00 -3.45525997e+00 9.28197493e+01 -4.2888 -0.0007 -0.0006 0.0001 4.4089 6.1243 23.2435 28.5060 35.3824 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 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|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 23.1566 28.3482 35.3692 39.5772 50.2046 52.2691 62.1951 78.4537 83.1505 123.0012 143.5561 215.0087 222.0404 268.4044 286.4628 325.3975 403.7924 443.2385 467.3838 505.6893 554.3087 559.7985 568.0722 604.4454 621.5430 635.7779 779.1020 805.9700 852.0308 900.6637 929.2858 964.8849 982.6789 994.9657 1006.1499 1042.1243 1042.9313 1043.3792 1061.9184 1142.4873 1173.3469 1185.7104 1206.0386 1232.9838 1306.9924 1342.5501 1369.0428 1384.2352 1384.8854 1386.7064 1451.4374 1451.6469 1452.6754 1453.2161 1453.3852 1454.6063 1460.9774 1668.0330 1669.6849 1678.8343 3007.9988 3009.3115 3010.0595 3035.6649 3059.7747 3097.6603 3099.3704 3100.3017 3111.8299 3144.4552 3145.1677 3146.1361 7.7787 5.9154 1.8243 1.5957 1.9035 1.6932 3.4934 1.3837 2.2031 4.5307 5.3061 5.6512 8.3899 4.2893 2.7120 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