Gaussian 09 GINC-KIMIK2081 CBGUSER 000007757 EM64L-G09RevD.01 14-Apr-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 108.0517 0 1 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16OO1O1CC3C3CCHHHHHHHH/rB:;;;s2s4;s1s3s4;s5;s1;s4;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-966.inp" -scrdir="/scratch/" chk=000007757.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 000007757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 4 5 7 7 7 8 8 8 6 8 5 6 5 6 9 10 7 11 12 13 14 15 16 1.3673 1.4314 1.2296 1.2228 1.5156 1.5086 1.0955 1.0956 1.5076 1.0935 1.0927 1.0928 1.0933 1.0941 1.0941 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 6 5 5 5 6 6 9 2 2 4 1 1 3 5 5 5 11 11 12 1 1 1 14 14 15 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 6 9 10 9 10 10 4 7 7 3 4 4 11 12 13 12 13 13 14 15 16 15 16 16 115.5421 116.6079 107.3802 107.2725 107.8507 107.7631 109.8782 123.2539 120.7393 115.9969 125.6503 108.6745 125.6697 109.7349 109.5712 109.5984 108.9256 108.764 110.2294 108.1117 110.2442 110.2392 108.7255 108.7257 110.7267 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 8 8 6 6 6 6 6 9 9 10 10 5 5 9 9 10 10 2 2 2 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 14 15 16 2 7 2 7 2 7 1 3 1 3 1 3 11 12 13 11 12 13 -0.0018 179.1787 -179.9959 61.2771 -61.2716 -2.3785 178.7617 118.6887 -60.1711 -123.2486 57.8916 -178.5691 0.6112 60.613 -120.2068 -57.9594 121.2209 2.336 -117.2181 121.7087 -178.7733 61.6726 -59.4006 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 73 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10632 LenC2= 1997 LenP2D= 7281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.93D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00158 0.00301 0.01216 0.02128 0.03010 0.04324 0.04838 0.06080 0.06614 0.07420 0.09485 0.10198 0.10787 0.12613 0.13323 0.15692 0.15905 0.16042 0.16242 0.16598 0.17714 0.20101 0.21927 0.23935 0.25134 0.27976 0.29919 0.31575 0.32984 0.33510 0.33702 0.34207 0.34302 0.34349 0.34481 0.34583 0.34986 0.38361 0.47350 0.84811 0.89785 RFO step: Lambda=-2.90099035D-07. 1 2 3 0.00313643 0.00000462 0.00000000 0.00000320 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.63076 2.80386 2.36972 2.36298 2.92192 2.86691 2.09021 2.08688 2.87758 2.08041 2.08805 2.09335 2.07608 2.08337 2.08441 2.01645 1.96204 1.87798 1.90377 1.92255 1.90963 1.88615 2.13256 2.14040 2.01021 2.16036 1.92829 2.19433 1.92334 1.94863 1.90432 1.92190 1.89363 1.87042 1.82886 1.91717 1.92440 1.94151 1.94252 1.90831 0.06903 -3.05145 3.12280 1.03577 -1.06845 -0.25961 2.87763 1.86022 -1.28572 -2.38091 0.75633 1.60023 -1.51976 -0.49396 2.66924 -2.56500 0.59820 -0.28904 -2.43064 1.78838 2.85692 0.71532 -1.34884 0.00009 0.00004 0.00001 -0.00030 0.00001 0.00001 -0.00002 0.00000 -0.00007 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 0.00003 -0.00001 -0.00004 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00009 0.00012 -0.00007 -0.00003 0.00005 0.00003 0.00001 0.00002 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00011 0.00001 0.00007 -0.00001 -0.00010 0.00012 -0.00010 0.00007 -0.00017 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00007 -0.00026 0.00040 -0.00005 0.00010 -0.00019 0.00002 -0.00016 0.00000 0.00017 -0.00020 0.00007 0.00014 0.00006 -0.00005 -0.00001 -0.00008 0.00010 -0.00002 0.00005 -0.00007 0.00009 0.00000 -0.00004 -0.00003 -0.00018 -0.00028 0.00009 0.00010 0.00012 -0.00298 -0.00332 -0.00274 -0.00308 -0.00252 -0.00286 0.00287 0.00277 0.00246 0.00237 0.00249 0.00240 0.00102 0.00111 0.00117 0.00136 0.00145 0.00151 0.00041 0.00008 -0.00003 -0.00045 0.00012 -0.00003 -0.00003 -0.00003 -0.00002 -0.00005 0.00003 -0.00001 0.00005 -0.00002 -0.00002 -0.00015 -0.00005 -0.00011 0.00008 -0.00063 0.00049 0.00023 -0.00008 0.00009 -0.00001 0.00012 -0.00056 0.00044 -0.00044 -0.00041 0.00052 0.00001 0.00012 0.00024 -0.00006 -0.00015 0.00002 -0.00014 -0.00001 0.00032 -0.00066 -0.00084 0.00135 0.00162 0.00131 -0.00105 -0.00071 -0.00194 -0.00160 -0.00169 -0.00134 0.00054 0.00036 0.00115 0.00097 0.00095 0.00077 0.00032 0.00090 0.00051 -0.00003 0.00055 0.00017 0.00052 0.00009 0.00004 -0.00046 0.00002 0.00009 -0.00013 0.00004 -0.00020 -0.00005 0.00002 -0.00002 0.00003 -0.00003 -0.00002 -0.00022 -0.00031 0.00030 0.00002 -0.00053 0.00029 0.00026 -0.00024 0.00008 0.00015 -0.00008 -0.00049 0.00058 -0.00038 -0.00046 0.00051 -0.00006 0.00021 0.00023 -0.00001 -0.00021 0.00011 -0.00014 -0.00006 0.00029 -0.00084 -0.00111 0.00145 0.00173 0.00143 -0.00403 -0.00402 -0.00468 -0.00468 -0.00421 -0.00420 0.00341 0.00314 0.00361 0.00333 0.00344 0.00316 0.00133 0.00201 0.00168 0.00133 0.00200 0.00168 2.63127 2.80394 2.36976 2.36252 2.92194 2.86700 2.09008 2.08692 2.87738 2.08036 2.08808 2.09333 2.07611 2.08334 2.08438 2.01622 1.96173 1.87828 1.90379 1.92202 1.90992 1.88640 2.13232 2.14049 2.01037 2.16027 1.92780 2.19490 1.92296 1.94817 1.90483 1.92183 1.89384 1.87064 1.82885 1.91695 1.92451 1.94137 1.94246 1.90860 0.06820 -3.05257 3.12425 1.03750 -1.06702 -0.26364 2.87361 1.85554 -1.29040 -2.38512 0.75213 1.60364 -1.51662 -0.49035 2.67257 -2.56156 0.60136 -0.28771 -2.42864 1.79006 2.85825 0.71732 -1.34717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000050 0.007531 0.003137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.228384e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 4 5 7 7 7 8 8 8 6 8 5 6 5 6 9 10 7 11 12 13 14 15 16 1.3921 1.4837 1.254 1.2504 1.5462 1.5171 1.1061 1.1043 1.5228 1.1009 1.105 1.1078 1.0986 1.1025 1.103 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 5 6 6 9 2 2 4 1 1 3 5 5 5 11 11 12 1 1 1 14 14 15 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 6 9 10 9 10 10 4 7 7 3 4 4 11 12 13 12 13 13 14 15 16 15 16 16 115.5339 112.4164 107.6004 109.0778 110.1538 109.4138 108.0683 122.1865 122.6362 115.1768 123.7793 110.4829 125.7257 110.1994 111.6484 109.1095 110.1166 108.4969 107.1671 104.7859 109.8455 110.2601 111.2402 111.2984 109.3379 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 6 6 6 9 9 10 10 5 5 9 9 10 10 2 2 2 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 3 4 14 15 16 2 7 2 7 2 7 1 3 1 3 1 3 11 12 13 11 12 3.9552 -174.8354 178.9232 59.3453 -61.2177 -14.8747 164.8763 106.5827 -73.6663 -136.4164 43.3346 91.6863 -87.0756 -28.3019 152.9363 -146.9639 34.2743 -16.5608 -139.2655 102.4668 163.6895 40.9848 -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 0 108.0517 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16OO1O1CC3C3CCHHHHHHHH/rB:;;;s2s4;s1s3s4;s5;s1;s4;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.222153 0.000000 2.305165 2.692016 0.000000 2.338058 2.419240 2.433658 0.000000 3.730323 1.229631 2.922955 1.515564 0.000000 1.367315 2.883817 1.222812 1.508640 2.573138 0.000000 4.900541 2.383236 4.421398 2.563728 1.507576 3.929946 0.000000 1.431382 5.182168 2.713584 3.672959 4.932658 2.367731 6.221557 0.000000 2.578411 3.085124 3.107586 1.095456 2.118683 2.118777 2.790658 3.935110 0.000000 2.556188 3.107658 3.111726 1.095628 2.117402 2.117767 2.771651 3.909716 1.793494 0.000000 5.809567 2.505838 4.980275 3.489408 2.140534 4.711018 1.093513 7.062012 3.777061 3.753115 0.000000 5.069581 3.071341 4.864057 2.832978 2.137889 4.247201 1.092748 6.429438 2.617175 3.155322 1.779045 0.000000 5.030801 3.095740 4.846156 2.816263 2.138250 4.223758 1.092771 6.384358 3.157382 2.578055 1.777269 1.792778 0.000000 2.053544 6.151733 3.784512 4.389379 5.770769 3.277028 6.948773 1.093268 4.505933 4.474457 7.861857 7.074359 7.023272 0.000000 2.080806 5.256530 2.714818 4.043455 5.161572 2.667626 6.514023 1.094116 4.181165 4.529733 7.286803 6.649235 6.845190 1.777736 0.000000 2.080739 5.246812 2.714703 4.034215 5.141414 2.667508 6.484338 1.094108 4.544652 4.151382 7.248966 6.860342 6.577204 1.777731 1.800411 0.000000 5.5885701 1.0619002 0.9080636 -9.94997 -9.92519 -9.90084 -1.03382 -0.97119 -0.95045 -0.73670 -0.68773 -0.65015 -0.53587 -0.48570 -0.46013 -0.44818 -0.42606 -0.42428 -0.40512 -0.38918 -0.38144 -0.35955 -0.34261 -0.34215 -0.31654 -0.30725 -0.26437 -0.23245 -0.19363 -0.06020 -0.04051 0.05614 0.07063 0.08962 0.11076 0.12499 0.14377 0.16693 0.16732 0.17731 0.18441 0.18827 0.20393 0.21662 0.22103 0.23113 0.25234 0.25540 0.28046 0.28113 0.28903 0.33548 0.34803 0.36238 0.40671 0.40701 0.42214 0.47299 0.51695 0.53982 0.54622 0.61891 0.63951 0.69154 0.70085 0.74856 0.75512 0.78210 0.81700 0.82471 0.84866 0.86051 0.92975 0.99035 1.04021 1.04916 1.05744 1.07817 1.09211 1.11449 1.14770 1.22921 1.36374 1.61633 1.64071 1.72522 22.36560 22.46053 22.50899 22.62040 22.63547 41.50087 41.52596 41.54109 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 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 -18.81270 -18.76038 -18.75533 -10.03163 -9.99495 -9.94997 -9.92519 -9.90084 -1.03382 -0.97119 -0.95045 -0.73670 -0.68773 -0.65015 -0.53587 -0.48570 -0.46013 -0.44818 -0.42606 -0.42428 -0.40512 -0.38918 -0.38144 -0.35955 -0.34261 -0.34215 -0.31654 -0.30725 -0.26437 -0.23245 -0.19363 -0.06020 -0.04051 0.05614 0.07063 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|15 H 1S|2S|16 H 1S|2S 1.13232 0.85934 0.94878 0.86910 0.98718 1.20159 1.26523 0.11603 0.38653 0.47027 1.13253 0.85914 0.98100 0.85133 1.36906 1.08444 0.92402 0.42746 0.19304 0.33352 1.13252 0.85914 0.98078 0.84037 1.32250 1.06877 0.99626 0.42369 0.19181 0.35935 1.17414 0.81410 0.72873 0.64742 0.87400 0.92063 0.94203 0.09000 0.17332 0.20546 1.17462 0.81396 0.79458 0.31678 0.92839 0.87400 0.66273 0.04460 0.01349 0.15974 1.17455 0.81402 0.80481 0.20395 0.86638 0.86888 0.73880 0.05123 0.06580 0.17711 1.17417 0.81426 0.73060 0.69685 0.89900 0.93249 0.92680 0.16905 0.21196 0.20014 1.17427 0.81435 0.75066 0.65803 0.74561 0.93610 0.98685 0.08862 0.16894 0.20089 0.50562 0.23368 0.50593 0.23537 0.50780 0.22961 0.50902 0.25867 0.50946 0.26034 0.51592 0.24792 0.51398 0.24368 0.51401 0.24400 -0.9048 4.2948 -0.0115 4.3890 -37.0269 -54.6391 -44.5563 5.5395 0.0763 -0.0083 8.3805 -9.2317 0.8511 5.5395 0.0763 -0.0083 -28.3166 -1.8204 0.3012 0.6215 5.6192 -0.3174 0.3543 -2.1184 -0.0068 0.2623 -1115.5570 -264.0344 -59.1999 -14.8887 0.3188 -14.3996 -0.2420 0.4166 0.2686 -271.4283 -216.9997 -46.9255 0.1557 -0.0657 0.0608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16OO1O1CC3C3CCHHHHHHHH/rB:;;;s2s4;s1s3s4;s5;s1;s4;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.287432 0.000000 2.331815 3.455804 0.000000 2.391180 2.455394 2.465882 0.000000 3.252958 1.253999 3.312604 1.546213 0.000000 1.392136 2.831150 1.250437 1.517102 2.545863 0.000000 4.665637 2.439449 4.603758 2.590910 1.522751 3.909546 0.000000 1.483737 4.279014 2.744532 3.764166 4.520686 2.433150 6.004165 0.000000 2.466624 3.061402 3.300628 1.106091 2.156037 2.163644 2.930295 3.941367 0.000000 3.268955 3.232896 2.683745 1.104330 2.174061 2.152882 2.724691 4.537276 1.789043 0.000000 5.322225 2.596755 5.400452 3.515360 2.165283 4.707075 1.100907 6.594640 3.794605 3.790420 0.000000 4.863947 3.257022 5.067922 2.746215 2.186577 4.229323 1.104951 6.302695 2.699045 2.788468 1.808220 0.000000 5.219022 3.041418 4.653496 2.979366 2.156466 4.218115 1.107756 6.494391 3.539418 2.727431 1.792462 1.780617 0.000000 2.059231 4.840938 3.808443 4.446748 5.132856 3.311175 6.579489 1.098613 4.393311 5.312251 7.091377 6.790967 7.199104 0.000000 2.127806 4.039366 2.737753 4.080877 4.538846 2.714249 6.061026 1.102470 4.478223 4.855679 6.545948 6.539643 6.494850 1.816581 0.000000 2.133442 5.063957 2.720837 4.151970 5.146893 2.734411 6.584812 1.103021 4.363641 4.711461 7.290596 6.836454 6.949296 1.817667 1.799293 0.000000 4.2997163 1.1052957 1.0432476 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10632 LenC2= 2003 LenP2D= 7302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.55D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -420.224617950979 -420.286179864070 -0.061561913091 -420.364247834850 -0.078067970780 -419.936854652234 0.427393182616 -420.437742666247 -0.500888014014 -420.460289893661 -0.022547227414 -420.468915890186 -0.008625996525 -420.469228427704 -0.000312537518 -420.469254331746 -0.000025904042 -420.469255332996 -0.000001001250 -420.469283634247 -0.000028301251 -420.469283760998 -0.000000126751 -420.469283748763 0.000000012235 -420.469283763343 -0.000000014581 -420.469283763846 -0.000000000503 -420.469283763886 -0.000000000040 -420.469283763908 -0.000000000022 -420.469283764 17 4.191261149774e+02 -1.728035324110e+03 5.172047857189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11809106. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55962146e-01 1.68968512e+00 -4.51245008e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000032306 0.025012609 0.000649106 0.005676372 -0.037489253 -0.000230584 -0.015443707 -0.034096394 -0.000091286 0.000970678 0.001299871 -0.000891857 0.001697550 0.011486615 0.002017284 0.027271527 0.011762631 -0.000931611 0.002031246 -0.000145800 -0.001696401 -0.023510682 -0.006088102 -0.000216012 -0.001004109 0.010527697 0.001771029 -0.001542404 0.010715058 -0.000872993 0.003263879 -0.003338726 0.000166759 0.001686242 0.008629301 0.004564765 0.001607725 0.009206591 -0.004066450 -0.000089303 0.006559584 0.000104299 -0.001365662 -0.007065246 0.002762973 -0.001217048 -0.006976436 -0.003039020 0.037489253 0.010902659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -420.484938516513 -420.485084457934 -0.000145941421 -420.485084758939 -0.000000301005 -420.485084673406 0.000000085533 -420.485085718391 -0.000001044985 -420.485161969525 -0.000076251134 -420.485162050365 -0.000000080840 -420.485162035488 0.000000014877 -420.485162053295 -0.000000017807 -420.485162054223 -0.000000000928 -420.485162054237 -0.000000000014 -420.485162054258 -0.000000000021 -420.485162054260 -0.000000000002 -420.485162054 13 4.185903559148e+02 -1.721836527252e+03 5.144245177888e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11809676. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 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 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 -18.810955 -18.770891 -18.763622 -10.034485 -10.011265 -9.950166 -9.931603 -9.913701 -1.011738 -0.968534 -0.933744 -0.731048 -0.684178 -0.644395 -0.528612 -0.490757 -0.454614 -0.438159 -0.430695 -0.410635 -0.405054 -0.389536 -0.372768 -0.361820 -0.357241 -0.335076 -0.319852 -0.306870 -0.259484 -0.231186 -0.216015 -0.076148 -0.051600 0.041367 0.078822 0.094410 0.107680 0.117410 0.127662 0.144929 0.147408 0.165156 0.170478 0.184822 0.194738 0.213764 0.222646 0.237527 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-0.47636 -0.92805 -0.14403 -0.47025 -1.72720 0.83858 0.14759 0.12341 -0.85622 -0.75915 -0.22330 -0.13781 -0.02224 0.29372 0.38600 0.01730 0.04508 -0.17321 -0.01298 -0.00516 0.04397 0.03435 -0.00159 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|15 H 1S|2S|16 H 1S|2S 1.13243 0.85926 0.95630 0.88230 1.03111 1.21169 1.16695 0.21862 0.43536 0.36228 1.13257 0.85912 0.98126 0.86241 1.32708 1.04941 0.98438 0.42694 0.23982 0.32718 1.13255 0.85915 0.97858 0.85298 1.25640 1.03595 1.08042 0.41983 0.33504 0.28072 1.17422 0.81411 0.72898 0.68394 0.86371 0.90879 0.93682 0.09889 0.16456 0.20051 1.17473 0.81396 0.80016 0.33310 0.91197 0.81821 0.69086 0.03639 0.03977 0.13825 1.17465 0.81396 0.80745 0.23511 0.85602 0.77468 0.79840 0.06127 0.12703 0.07305 1.17421 0.81431 0.72875 0.71024 0.87180 0.93142 0.93354 0.14177 0.21230 0.23469 1.17437 0.81434 0.75243 0.67143 0.73592 0.91162 0.98173 0.09191 0.16744 0.19756 0.50130 0.23599 0.50341 0.24674 0.50469 0.23350 0.50615 0.25810 0.50095 0.25091 0.51316 0.25366 0.50905 0.23929 0.50970 0.24999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C H H H H H H H H -0.256295 -0.190175 -0.231619 -0.574530 0.242610 0.278390 -0.753034 -0.498759 0.262706 0.249854 0.261813 0.235747 0.248143 0.233182 0.251660 0.240307 0.00000 2.75318889e-01 1.18566121e+00 2.39151356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6998 3.0136 0.6079 3.1530 -34.4816 -47.5649 -52.7765 4.8531 -4.4528 -0.7754 10.4594 -2.6239 -7.8355 4.8531 -4.4528 -0.7754 -2.0450 -25.0019 19.9834 3.9419 -8.7358 9.0750 11.0920 -5.3408 1.4733 4.8411 -987.1808 -179.0273 -226.7493 -24.8430 -49.8595 -22.5114 16.7234 -54.0594 8.1944 -223.3460 -218.4721 -65.9564 0.1998 -11.9840 -12.5366 0 -420.4851621 5.194E-9 8.779E-5 7.7763405,-1.9508369,-5.8255037,3.6081292,-3.3105179,-0.576494 C01 [X(C5H8O3)] 0.2753189 1.1856612 0.2391514 @ 0.000031694 0.000014837 0.000127012 -0.000003763 -0.000012944 -0.000009112 0.000013969 0.000146376 0.000271931 0.000019246 0.000119905 0.000003890 0.000058289 -0.000002502 0.000087004 0.000018078 -0.000211865 -0.000387984 -0.000014971 0.000014167 -0.000097476 -0.000079154 -0.000014429 -0.000087823 -0.000043976 -0.000042166 0.000007621 0.000023780 -0.000000911 0.000006294 -0.000045785 -0.000009391 -0.000000186 -0.000026417 -0.000014904 0.000019578 0.000022264 -0.000007605 0.000003692 -0.000002474 -0.000000620 0.000001740 0.000029416 0.000013446 0.000035584 -0.000000198 0.000008605 0.000018233 108.0517 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16OO1O1CC3C3CCHHHHHHHH/rB:;;;s2s4;s1s3s4;s5;s1;s4;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000007757 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16OO1O1CC3C3CCHHHHHHHH/rB:;;;s2s4;s1s3s4;s5;s1;s4;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21040.inp" -scrdir="/scratch/" chk=000007757-Freq.chk nprocshared=8 mem=21GB #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 000007757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000388 0.000092 0.050025 0.015093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.467719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 368.3365076889 96 224 96 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16OO1O1CC3C3CCHHHHHHHH/rB:;;;s2s4;s1s3s4;s5;s1;s4;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.287431 0.000000 2.331815 3.455803 0.000000 2.391181 2.455393 2.465881 0.000000 3.252958 1.254000 3.312603 1.546213 0.000000 1.392137 2.831150 1.250436 1.517102 2.545863 0.000000 4.665637 2.439448 4.603757 2.590909 1.522750 3.909546 0.000000 1.483737 4.279014 2.744532 3.764166 4.520687 2.433150 6.004165 0.000000 2.466624 3.061401 3.300628 1.106092 2.156037 2.163644 2.930295 3.941368 0.000000 3.268956 3.232895 2.683745 1.104330 2.174060 2.152883 2.724690 4.537277 1.789043 0.000000 5.322226 2.596755 5.400452 3.515360 2.165283 4.707075 1.100907 6.594640 3.794605 3.790420 0.000000 4.863948 3.257022 5.067922 2.746216 2.186576 4.229323 1.104952 6.302696 2.699045 2.788468 1.808220 0.000000 5.219022 3.041418 4.653495 2.979365 2.156466 4.218115 1.107755 6.494391 3.539418 2.727430 1.792463 1.780617 0.000000 2.059230 4.840937 3.808443 4.446747 5.132856 3.311175 6.579489 1.098613 4.393311 5.312251 7.091376 6.790967 7.199103 0.000000 2.127806 4.039365 2.737753 4.080876 4.538847 2.714249 6.061026 1.102470 4.478223 4.855679 6.545948 6.539643 6.494850 1.816581 0.000000 2.133442 5.063957 2.720838 4.151971 5.146894 2.734411 6.584812 1.103021 4.363642 4.711461 7.290597 6.836455 6.949296 1.817668 1.799294 0.000000 C5H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:7,8,4,5,6,2,3,1/CRV:4.3,5.3,6.1,7.1/rA:16OO1O1CC3C3CCHHHHHHHH/rB:;;;s2s4;s1s3s4;s5;s1;s4;s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 4.2997176 1.1052958 1.0432476 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= 2080 NPrTT= 10632 LenC2= 2003 LenP2D= 7302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.55D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -420.253117755406 -420.311874321519 -0.058756566113 -420.383142881960 -0.071268560441 -419.951785374011 0.431357507949 -420.452056993535 -0.500271619524 -420.475400327920 -0.023343334385 -420.484846461703 -0.009446133783 -420.485134566817 -0.000288105114 -420.485145870244 -0.000011303427 -420.485143640143 0.000002230101 -420.485143340301 0.000000299842 -420.485143713869 -0.000000373568 -420.485143712159 0.000000001710 -420.485143714819 -0.000000002660 -420.485143715275 -0.000000000456 -420.485143715284 -0.000000000009 -420.485143715285 -0.000000000001 -420.485143715 17 4.185904348100e+02 -1.721836752652e+03 5.144246664374e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11810028. IVT= 47734 IEndB= 47734 NGot= 2818572288 MDV= 2807683059 LenX= 2807683059 LenY= 2807673402 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11802854. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.95D-15 1.96D-09 XBig12= 7.44D+01 4.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.95D-15 1.96D-09 XBig12= 4.46D+01 1.77D+00. 48 vectors produced by pass 2 Test12= 3.95D-15 1.96D-09 XBig12= 7.84D-02 2.96D-02. 48 vectors produced by pass 3 Test12= 3.95D-15 1.96D-09 XBig12= 5.20D-05 1.03D-03. 27 vectors produced by pass 4 Test12= 3.95D-15 1.96D-09 XBig12= 1.98D-09 4.86D-06. 3 vectors produced by pass 5 Test12= 3.95D-15 1.96D-09 XBig12= 7.72D-14 3.98D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.310 -5.091 57.431 2.039 -0.754 53.242 99.308 -10.561 109.240 7.541 2.463 104.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT192.800S 2017-04-14T21:06:29.000+02:00 -18.81095 -18.77088 -18.76362 -10.03448 -10.01126 -9.95017 -9.93160 -9.91370 -1.01174 -0.96853 -0.93374 -0.73105 -0.68418 -0.64440 -0.52861 -0.49075 -0.45461 -0.43816 -0.43069 -0.41063 -0.40505 -0.38953 -0.37277 -0.36182 -0.35724 -0.33507 -0.31985 -0.30687 -0.25948 -0.23119 -0.21601 -0.07615 -0.05160 0.04137 0.07882 0.09441 0.10768 0.11741 0.12767 0.14494 0.14741 0.16516 0.17049 0.18483 0.19475 0.21378 0.22266 0.23754 0.24743 0.25034 0.26912 0.28183 0.30530 0.32831 0.33244 0.36462 0.38345 0.40328 0.41689 0.45579 0.46978 0.49517 0.51184 0.62172 0.63949 0.68006 0.70355 0.71765 0.76164 0.78864 0.82312 0.83222 0.85709 0.90028 0.90853 0.95869 1.02005 1.03345 1.05460 1.06704 1.07535 1.09873 1.10437 1.21204 1.33819 1.59858 1.64736 1.69023 22.35086 22.45774 22.50055 22.59799 22.61779 41.49030 41.50525 41.52804 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C H H H H H H H H -0.256331 -0.190208 -0.231618 -0.574544 0.242662 0.278407 -0.753029 -0.498744 0.262706 0.249858 0.261810 0.235742 0.248143 0.233173 0.251657 0.240316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.256331 -0.190208 -0.231618 -0.061980 0.242662 0.278407 -0.007334 0.226401 0.00000 -3.70887542e-01 3.24660447e-01 -1.13832565e+00 7.63101937e+01 -5.09057404e+00 5.74312488e+01 2.03861330e+00 -7.53625908e-01 5.32421629e+01 -10.0514 -4.8363 0.0004 0.0008 0.0009 1.6408 38.0873 49.8141 89.5234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9198 49.8080 89.5159 105.5693 112.7525 209.8296 252.7425 315.0318 384.5120 457.1703 515.7894 595.4729 705.1888 783.5097 827.3612 867.5321 950.8003 989.4906 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