Gaussian 09 GINC-KIMIK2100 CBGUSER 000007745 EM64L-G09RevD.01 14-Apr-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 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,4,3,5,2,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30426.inp" -scrdir="/scratch/" chk=000007745.chk nprocshared=8 mem=21GB #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 000007745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 5 21 3 5 6 8 4 9 10 7 11 12 13 14 15 16 17 18 19 20 1.4205 0.9724 1.5424 1.5345 1.5332 1.0981 1.5304 1.0977 1.0976 1.5213 1.0946 1.096 1.0932 1.0949 1.0954 1.0955 1.0949 1.0948 1.0947 1.0946 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 5 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 7 7 11 1 1 1 2 2 13 2 2 2 15 15 16 4 4 4 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 21 5 6 8 6 8 8 4 9 10 9 10 10 7 11 12 11 12 12 2 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 107.5331 113.4455 109.2123 108.4817 110.2477 108.2609 106.9705 113.4472 109.4849 108.9454 109.1622 108.9053 106.6716 111.3651 110.6023 109.9018 108.0882 109.2644 107.5184 110.8353 107.0247 108.1205 111.7332 111.0103 107.9421 111.2152 110.7825 111.2913 107.9776 108.0681 107.3464 110.9989 111.0146 110.2556 108.3227 108.0873 108.055 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 D43 D44 D45 D46 D47 D48 21 21 21 5 5 5 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 13 14 4 9 10 4 9 10 4 9 10 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 7 11 12 7 11 12 7 11 12 18 19 20 18 19 20 18 19 20 -58.7937 63.2714 179.3236 -59.5968 62.6103 178.9183 176.995 -60.7979 55.5101 60.7393 -177.0536 -60.7456 177.1471 57.8759 -62.6778 -60.0138 -179.285 60.1613 56.686 -62.5852 176.8611 64.3611 -55.7345 -175.0854 -60.9236 178.9808 59.6299 -178.4241 61.4803 -57.8706 -176.5621 63.2241 -55.3371 61.0518 -59.162 -177.7233 -55.0548 -175.2686 66.1702 -60.0621 60.4805 -179.8059 61.6238 -177.8337 -58.1201 178.3416 -61.1158 58.5978 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|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-06 115 126 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2430 LenP2D= 8858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.54D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00256 0.00314 0.00378 0.00448 0.01404 0.03324 0.03577 0.03585 0.04688 0.04764 0.04863 0.04930 0.05347 0.05421 0.05538 0.05558 0.05631 0.05894 0.08388 0.08733 0.12165 0.12276 0.12556 0.14116 0.15432 0.15865 0.16000 0.16012 0.16039 0.16129 0.16293 0.17166 0.17457 0.21364 0.22166 0.22966 0.28823 0.29229 0.29360 0.29792 0.30998 0.33709 0.33893 0.33985 0.34072 0.34166 0.34194 0.34225 0.34265 0.34274 0.34293 0.34359 0.34548 0.35236 0.39548 0.52265 RFO step: Lambda=-2.11197815D-08. 1 2 3 0.00132625 0.00000124 0.00000000 0.00000115 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D43 D44 D45 D46 D47 D48 2.78733 1.87252 2.93681 2.92224 2.92051 2.10520 2.92498 2.10006 2.09621 2.91800 2.09428 2.09640 2.09801 2.08740 2.09278 2.08967 2.08702 2.09092 2.09102 2.08909 1.89241 1.93875 1.94273 1.88002 1.92757 1.87967 1.89277 2.00882 1.90413 1.89162 1.91011 1.89319 1.84924 1.96471 1.92287 1.90106 1.90506 1.91159 1.85534 1.97226 1.92207 1.81709 1.93381 1.92093 1.89296 1.92746 1.94084 1.93472 1.88116 1.88152 1.89622 1.93697 1.93741 1.94623 1.87738 1.88125 1.88181 -1.07187 1.10109 3.12731 -1.26262 0.89188 2.89785 2.86481 -1.26387 0.74210 0.79200 2.94651 -1.33071 3.03796 0.87141 -1.22215 -1.08083 3.03581 0.94224 0.98312 -1.18342 3.00619 0.95283 -1.13479 3.03694 -1.20928 2.98629 0.87483 3.01798 0.93037 -1.18109 -3.12215 1.03022 -0.99850 1.00970 -1.12110 3.13336 -1.00029 -3.13110 1.12336 -1.05571 1.03118 3.12984 1.08514 -3.11115 -1.01250 3.10982 -1.08648 1.01218 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00003 -0.00002 0.00000 -0.00008 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00011 0.00001 -0.00001 0.00002 0.00004 0.00004 0.00004 0.00001 0.00001 0.00003 -0.00005 -0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00007 -0.00002 -0.00001 0.00004 0.00006 0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00002 0.00001 -0.00148 -0.00141 -0.00145 -0.00144 -0.00137 -0.00141 -0.00149 -0.00142 -0.00146 -0.00064 -0.00054 -0.00064 -0.00068 -0.00058 -0.00068 -0.00059 -0.00049 -0.00059 -0.00094 -0.00092 -0.00099 -0.00083 -0.00081 -0.00088 -0.00092 -0.00090 -0.00097 -0.00015 -0.00017 -0.00013 -0.00020 -0.00023 -0.00019 -0.00015 -0.00017 -0.00013 -0.00031 -0.00033 -0.00031 -0.00027 -0.00029 -0.00028 -0.00030 -0.00032 -0.00031 -0.00008 -0.00002 0.00003 -0.00003 -0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00017 0.00013 0.00006 0.00005 -0.00008 0.00000 -0.00002 -0.00001 0.00018 -0.00009 -0.00001 -0.00005 -0.00007 -0.00003 0.00005 0.00003 0.00006 -0.00003 -0.00002 0.00023 -0.00013 -0.00006 -0.00004 0.00002 0.00004 0.00001 0.00003 -0.00005 -0.00002 -0.00002 0.00002 -0.00006 0.00002 0.00000 0.00001 0.00001 0.00063 0.00071 0.00076 -0.00005 -0.00019 -0.00016 -0.00008 -0.00022 -0.00019 -0.00020 -0.00034 -0.00031 0.00050 0.00026 0.00030 0.00058 0.00034 0.00038 0.00057 0.00033 0.00037 -0.00065 -0.00062 -0.00062 -0.00055 -0.00053 -0.00053 -0.00049 -0.00047 -0.00047 -0.00033 -0.00029 -0.00027 -0.00023 -0.00019 -0.00017 -0.00012 -0.00009 -0.00006 -0.00090 -0.00093 -0.00095 -0.00097 -0.00100 -0.00102 -0.00096 -0.00099 -0.00101 0.00000 0.00002 0.00001 -0.00003 -0.00012 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00008 0.00002 -0.00002 0.00002 -0.00003 -0.00004 -0.00028 0.00014 0.00005 0.00007 -0.00003 0.00004 0.00002 -0.00001 0.00018 -0.00006 -0.00006 -0.00009 -0.00008 0.00000 0.00004 0.00003 0.00008 -0.00007 -0.00002 0.00016 -0.00015 -0.00007 0.00000 0.00008 0.00005 0.00001 -0.00003 -0.00007 -0.00003 0.00007 0.00002 -0.00007 0.00003 -0.00001 0.00002 0.00002 0.00067 0.00069 0.00078 -0.00153 -0.00160 -0.00161 -0.00152 -0.00159 -0.00160 -0.00169 -0.00176 -0.00177 -0.00014 -0.00028 -0.00034 -0.00010 -0.00024 -0.00030 -0.00002 -0.00017 -0.00022 -0.00159 -0.00154 -0.00161 -0.00139 -0.00134 -0.00141 -0.00141 -0.00137 -0.00144 -0.00048 -0.00046 -0.00040 -0.00043 -0.00042 -0.00036 -0.00027 -0.00026 -0.00019 -0.00121 -0.00126 -0.00126 -0.00124 -0.00129 -0.00129 -0.00126 -0.00131 -0.00131 2.78732 1.87253 2.93682 2.92221 2.92039 2.10521 2.92494 2.10007 2.09622 2.91798 2.09429 2.09639 2.09800 2.08740 2.09282 2.08958 2.08704 2.09089 2.09103 2.08906 1.89237 1.93847 1.94287 1.88007 1.92764 1.87964 1.89281 2.00884 1.90412 1.89181 1.91005 1.89313 1.84915 1.96463 1.92287 1.90109 1.90509 1.91167 1.85527 1.97225 1.92223 1.81694 1.93374 1.92093 1.89304 1.92751 1.94085 1.93469 1.88109 1.88149 1.89628 1.93699 1.93734 1.94626 1.87737 1.88126 1.88183 -1.07120 1.10178 3.12808 -1.26415 0.89028 2.89624 2.86329 -1.26546 0.74050 0.79031 2.94475 -1.33248 3.03782 0.87114 -1.22249 -1.08092 3.03557 0.94195 0.98310 -1.18359 3.00597 0.95124 -1.13633 3.03532 -1.21067 2.98495 0.87342 3.01657 0.92900 -1.18253 -3.12263 1.02976 -0.99890 1.00927 -1.12152 3.13300 -1.00056 -3.13135 1.12317 -1.05692 1.02992 3.12857 1.08390 -3.11244 -1.01379 3.10856 -1.08779 1.01086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.005140 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.556719e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 5 21 3 5 6 8 4 9 10 7 11 12 13 14 15 16 17 18 19 20 1.475 0.9909 1.5541 1.5464 1.5455 1.114 1.5478 1.1113 1.1093 1.5441 1.1082 1.1094 1.1102 1.1046 1.1075 1.1058 1.1044 1.1065 1.1065 1.1055 -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 5 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 7 7 11 1 1 1 2 2 13 2 2 2 15 15 16 4 4 4 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 21 5 6 8 6 8 8 4 9 10 9 10 10 7 11 12 11 12 12 2 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 108.427 111.0823 111.3101 107.7171 110.4416 107.697 108.4475 115.097 109.0985 108.382 109.4413 108.4716 105.9534 112.5697 110.1725 108.9225 109.1517 109.5259 106.3031 113.0024 110.1263 104.1118 110.7993 110.0612 108.4587 110.4353 111.2021 110.8513 107.7825 107.8032 108.6452 110.9803 111.0057 111.5106 107.5661 107.7876 107.8197 -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 D42 D43 D44 D45 D46 D47 21 21 21 5 5 5 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 2 13 14 4 9 10 4 9 10 4 9 10 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 7 11 12 7 11 12 7 11 12 18 19 20 18 19 20 18 19 -61.4139 63.088 179.1814 -72.3431 51.101 166.0346 164.1416 -72.4143 42.5192 45.3782 168.8224 -76.2441 174.0624 49.9284 -70.0243 -61.9268 173.9392 53.9866 56.3289 -67.8051 172.2422 54.5929 -65.0186 174.0036 -69.2868 171.1018 50.124 172.9177 53.3063 -67.6715 -178.8862 59.0275 -57.21 57.8518 -64.2345 179.528 -57.3123 -179.3986 64.3639 -60.4876 59.0825 179.3265 62.174 -178.2559 -58.0119 178.1795 -62.2504 -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|-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 88.06360000000001 AuxInfo=1/0/N:7,6,4,3,5,2,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433761 0.000000 3.815576 1.542438 0.000000 4.379424 2.568970 1.530358 0.000000 1.420488 1.534531 2.572428 3.095289 0.000000 2.920554 1.533196 2.507233 3.896278 2.516732 0.000000 5.856749 3.910667 2.520487 1.521345 4.517943 5.023609 0.000000 2.648017 1.098093 2.158417 2.806028 2.148628 2.130566 4.186309 0.000000 4.149706 2.171055 1.097669 2.156306 2.838738 2.743741 2.763667 3.066039 0.000000 4.593541 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6.965551 1.787105 1.787512 0.000000 0.990895 2.711709 4.101624 4.540753 2.020261 3.368237 6.070356 2.496484 4.588569 4.843937 4.216477 4.474073 2.406903 2.877285 4.092667 4.143581 2.948822 6.431919 6.609840 6.602682 0.000000 4.4676405 1.1885817 1.0050186 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2422 LenP2D= 8788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.36D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -311.583629095890 -311.653364889448 -0.069735793557 -311.817864746969 -0.164499857522 -311.820193843305 -0.002329096336 -311.822246475507 -0.002052632202 -311.822260975354 -0.000014499847 -311.822263485817 -0.000002510463 -311.822311434613 -0.000047948796 -311.822311489471 -0.000000054858 -311.822311487542 0.000000001930 -311.822311492579 -0.000000005038 -311.822311492692 -0.000000000112 -311.822311492702 -0.000000000010 -311.822311492704 -0.000000000002 -311.822311493 14 3.106007878574e+02 -1.377198911962e+03 4.291737920836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12763075. IVT= 48776 IEndB= 48776 NGot= 2818572288 MDV= 2806754987 LenX= 2806754987 LenY= 2806744942 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.65386477e-01 -6.44920174e-02 4.71867008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033994957 0.001882999 -0.008398855 -0.004054615 -0.010253983 -0.009956710 0.005408112 0.009714900 0.004524140 -0.002298401 -0.003316357 -0.003100473 -0.020966850 -0.001828385 0.000273852 0.004314052 -0.001629525 0.003403413 -0.005074063 0.002762462 0.001628292 -0.001601112 0.003729267 0.009838744 0.000270996 -0.001788419 -0.007867201 -0.001840105 -0.006140738 0.002772456 0.004049690 0.006880913 -0.002258425 0.002296515 0.002340850 0.007730752 -0.012845508 0.006885586 -0.000642079 0.003121032 -0.002028780 -0.005634409 0.000151398 -0.000878072 -0.007133177 -0.003443454 -0.005796856 0.002429540 0.006567546 0.001068355 -0.000069974 -0.001555196 -0.001769051 -0.006858395 -0.003305026 -0.006178131 0.002737482 -0.006711317 0.004358707 0.000821390 0.003521348 0.001984258 0.015759637 0.033994957 0.007284778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -311.828619242392 -311.828720537473 -0.000101295082 -311.828720438306 0.000000099168 -311.828712243171 0.000008195135 -311.828712268202 -0.000000025031 -311.828712287595 -0.000000019393 -311.828712295444 -0.000000007849 -311.828712295517 -0.000000000074 -311.828712295523 -0.000000000006 -311.828712295523 0.000000000000 -311.828712296 10 3.101353111265e+02 -1.365780974006e+03 4.237713803925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12761691. IVT= 48776 IEndB= 48776 NGot= 2818572288 MDV= 2806754987 LenX= 2806754987 LenY= 2806744942 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= 4851 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 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 -18.752226 -9.934551 -9.901368 -9.892688 -9.890832 -9.882613 -9.875338 -0.917256 -0.732285 -0.683473 -0.607292 -0.601996 -0.530341 -0.508984 -0.439567 -0.414650 -0.397252 -0.390535 -0.355354 -0.352499 -0.341198 -0.328075 -0.309268 -0.303596 -0.285038 -0.279963 -0.277484 -0.259453 -0.210397 0.043142 0.084019 0.091453 0.108572 0.116053 0.121283 0.133356 0.142449 0.151520 0.157199 0.164303 0.177050 0.179692 0.189700 0.202557 0.208967 0.222952 0.230633 0.235222 0.241816 0.260948 0.272830 0.296960 0.304874 0.316117 0.338175 0.340997 0.351878 0.368754 0.397916 0.405558 0.431286 0.441989 0.459440 0.490472 0.507870 0.531642 0.621776 0.670311 0.760426 0.792165 0.848196 0.868721 0.897224 0.958193 0.963888 0.982502 1.001643 1.026617 1.055124 1.076929 1.088363 1.091055 1.110406 1.145166 1.157057 1.222387 1.237450 1.256356 1.320257 1.421599 1.658512 22.464355 22.551486 22.619802 22.637308 22.666753 22.678589 41.493682 29.119074 15.959775 15.958958 15.958922 15.958125 15.957739 15.956946 2.541570 1.365222 1.399102 1.400414 1.522048 1.374373 1.240277 1.386805 1.024535 1.018959 1.094302 1.224401 1.196125 1.080419 1.056859 1.236699 1.319349 1.177989 1.177066 1.361293 1.809111 2.191200 1.408467 1.258067 1.022788 1.038788 1.154092 1.017866 1.455230 1.149007 1.079087 1.234827 1.007872 0.887676 1.109616 1.265134 1.255572 1.213332 1.424331 1.346397 1.379720 1.243884 1.430518 1.218361 1.265359 1.469844 1.678754 1.535456 1.454884 1.511782 1.575852 1.799649 1.547296 2.559290 2.408936 1.920372 2.424578 1.931642 2.211378 1.706019 2.450170 2.258159 2.752415 3.209145 3.066304 2.983341 3.089616 3.069869 3.008258 2.667215 2.701883 2.686782 2.615106 2.599996 2.633273 2.579570 2.644603 2.585839 2.582745 2.678445 2.657539 2.826246 2.775733 4.767766 57.414927 57.405921 57.400439 57.397706 57.381643 57.372508 105.850989 3.101353111265D+02 PT434.100S 2017-04-14T21:04:14.000+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 O C C C C C C H H H H H H H H H H H H H H -0.419973 -0.077672 -0.371622 -0.377574 -0.371754 -0.708461 -0.699332 0.189781 0.193143 0.193761 0.207418 0.197686 0.207105 0.212523 0.208730 0.209665 0.234386 0.212660 0.210594 0.218171 0.330766 0.00000 -9.88261 -9.87534 -0.91726 -0.73229 -0.68347 -0.60729 -0.60200 -0.53034 -0.50898 -0.43957 -0.41465 -0.39725 -0.39054 -0.35535 -0.35250 -0.34120 -0.32808 -0.30927 -0.30360 -0.28504 -0.27996 -0.27748 -0.25945 -0.21040 0.04314 0.08402 0.09145 0.10857 0.11605 0.12128 0.13336 0.14245 0.15152 0.15720 0.16430 0.17705 0.17969 0.18970 0.20256 0.20897 0.22295 0.23063 0.23522 0.24182 0.26095 0.27283 0.29696 0.30487 0.31612 0.33818 0.34100 0.35188 0.36875 0.39792 0.40556 0.43129 0.44199 0.45944 0.49047 0.50787 0.53164 0.62178 0.67031 0.76043 0.79217 0.84820 0.86872 0.89722 0.95819 0.96389 0.98250 1.00164 1.02662 1.05512 1.07693 1.08836 1.09106 1.11041 1.14517 1.15706 1.22239 1.23745 1.25636 1.32026 1.42160 1.65851 22.46435 22.55149 22.61980 22.63731 22.66675 22.67859 41.49368 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 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 -18.75223 -9.93455 -9.90137 -9.89269 -9.89083 -9.88261 -9.87534 -0.91726 -0.73229 -0.68347 -0.60729 -0.60200 -0.53034 -0.50898 -0.43957 -0.41465 -0.39725 -0.39054 -0.35535 -0.35250 -0.34120 -0.32808 -0.30927 -0.30360 -0.28504 -0.27996 -0.27748 -0.25945 -0.21040 0.04314 0.08402 0.09145 0.10857 0.11605 0.12128 0.13336 0.14245 0.15152 0.15720 0.16430 0.17705 0.17969 0.18970 0.20256 0.20897 0.22295 0.23063 0.23522 0.24182 0.26095 0.27283 0.29696 0.30487 0.31612 0.33818 0.34100 0.35188 0.36875 0.39792 0.40556 0.43129 0.44199 0.45944 0.49047 0.50787 0.53164 0.62178 0.67031 0.76043 0.79217 0.84820 0.86872 0.89722 0.95819 0.96389 0.98250 1.00164 1.02662 1.05512 1.07693 1.08836 1.09106 1.11041 1.14517 1.15706 1.22239 1.23745 1.25636 1.32026 1.42160 1.65851 22.46435 22.55149 22.61980 22.63731 22.66675 22.67859 41.49368 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12687 0.02075 -0.01715 -0.01554 0.02418 0.00286 0.00416 0.01591 0.01421 -0.00712 -0.01441 0.01300 -0.01590 -0.00350 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0.03184 -0.05579 0.02373 0.05437 -0.09867 -0.01150 0.97848 -0.49776 -0.31406 -0.39488 -0.39806 0.19111 -0.48013 0.09749 0.08621 -0.77139 0.05343 -0.16382 0.25212 0.40225 0.11303 0.11552 -0.00263 0.02365 0.15859 -0.27246 -0.02689 0.06972 -0.05267 0.16389 -0.04985 0.07606 -0.33317 -0.19980 0.13748 0.40763 -0.16707 -0.00323 0.25634 -0.35927 0.07400 0.24026 -0.15152 -0.00388 0.12734 -0.01170 0.40350 -1.82036 -0.12595 -0.49880 0.33164 -0.04626 0.55117 -0.09365 0.63096 0.01090 0.24417 -0.21934 -0.24889 -0.00137 -0.29368 0.08197 0.20055 -0.36744 0.03712 0.11875 -0.20562 -0.33082 -0.00848 -0.00699 0.02051 0.01811 0.00148 0.03347 -0.02609 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13238 0.85947 0.94850 0.90611 1.06471 1.32984 1.03612 0.37563 0.52672 0.25851 1.17436 0.81414 0.72712 0.54053 0.86079 0.85751 0.88808 0.04426 0.00155 0.14543 1.17432 0.81423 0.72407 0.63014 0.85728 0.89035 0.90118 0.05222 0.14545 0.17675 1.17431 0.81429 0.72479 0.60531 0.85654 0.89130 0.90242 0.05808 0.15964 0.17700 1.17445 0.81421 0.74392 0.61465 0.74275 0.91792 0.91112 0.07949 0.16297 0.18686 1.17426 0.81432 0.72421 0.69928 0.91668 0.87490 0.91210 0.21416 0.16150 0.22270 1.17426 0.81437 0.72491 0.68552 0.87199 0.91546 0.91174 0.14549 0.22527 0.22006 0.51506 0.30498 0.51186 0.30205 0.51307 0.29318 0.51558 0.28845 0.51384 0.29257 0.51763 0.28607 0.51612 0.27458 0.51012 0.28498 0.51149 0.27838 0.50818 0.25286 0.51064 0.27840 0.51065 0.27983 0.51123 0.27235 0.49129 0.18161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C H H H H H H H H H H H H H H -0.438005 -0.053753 -0.365991 -0.363675 -0.348331 -0.714097 -0.689071 0.179960 0.186086 0.193749 0.195970 0.193592 0.196294 0.209305 0.204903 0.210122 0.238954 0.210951 0.209520 0.216416 0.327102 0.00000 -7.20446913e-01 -4.35996790e-02 4.40713773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8312 -0.1108 1.1202 2.1495 -54.0843 -46.3848 -43.2052 -1.6052 3.3846 1.8139 -6.1929 1.5066 4.6863 -1.6052 3.3846 1.8139 -13.6182 4.6784 0.3690 -0.2536 -5.0427 11.9622 9.3202 3.8251 4.2936 6.2875 -1254.9841 -330.2908 -103.1030 -14.1080 28.2587 14.4490 2.6248 5.3950 5.1270 -255.4430 -197.2395 -70.3118 17.0087 7.3896 11.4616 0 -311.8287123 2.271E-9 1.422E-5 -4.6042634,1.1201495,3.4841139,-1.193457,2.5163939,1.3485837 C01 [X(C6H14O1)] -0.7204469 -0.0435997 0.4407138 @ 0.000000935 0.000008200 -0.000020573 0.000037168 -0.000041949 0.000000791 0.000010289 0.000023805 0.000012669 -0.000007575 -0.000016795 0.000009580 -0.000025433 0.000027407 -0.000005768 -0.000029336 0.000013090 0.000042511 -0.000003335 0.000011107 -0.000007122 -0.000001332 0.000007799 0.000001617 -0.000003133 -0.000003098 -0.000001034 -0.000011319 0.000000113 -0.000004516 -0.000004034 -0.000007704 -0.000005773 0.000005500 0.000020721 -0.000004412 -0.000002142 -0.000015406 -0.000010053 0.000009791 -0.000010517 0.000001832 -0.000003133 -0.000017136 -0.000001137 0.000011421 0.000024178 -0.000010503 0.000007460 0.000010319 -0.000008160 -0.000003540 -0.000000737 0.000012986 0.000005424 -0.000009611 0.000001833 0.000004093 -0.000014996 0.000000214 0.000002230 -0.000008790 -0.000004982 88.06360000000001 AuxInfo=1/0/N:7,6,4,3,5,2,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000007745 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,4,3,5,2,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16513.inp" -scrdir="/scratch/" chk=000007745-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 000007745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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 (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| 0.000070 0.000017 0.012292 0.003737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655839e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 320.0455635834 98 224 98 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 88.06360000000001 AuxInfo=1/0/N:7,6,4,3,5,2,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.519825 0.000000 3.880013 1.554094 0.000000 4.527867 2.617550 1.547832 0.000000 1.474990 1.546385 2.556451 3.236551 0.000000 3.029685 1.545466 2.559175 3.950431 2.539511 0.000000 5.992789 3.983045 2.571927 1.544140 4.619519 5.112871 0.000000 2.725895 1.114026 2.170252 2.738945 2.163264 2.172356 4.197637 0.000000 4.141167 2.186406 1.111302 2.185365 2.720692 2.899887 2.800549 3.083536 0.000000 4.681199 2.175535 1.109265 2.171229 3.491459 2.650635 2.780189 2.594931 1.772880 0.000000 4.179169 2.873992 2.192506 1.108246 2.927485 4.352148 2.176102 3.030542 2.553840 3.095643 0.000000 4.693354 2.840870 2.177191 1.109367 3.636090 4.158622 2.181778 2.509494 3.096079 2.521130 1.774589 0.000000 2.129584 2.200721 2.736866 2.856422 1.110221 3.509378 4.205350 2.562497 2.915994 3.801901 2.209481 3.283920 0.000000 2.047005 2.187080 2.884978 3.768760 1.104604 2.735546 4.940016 3.083924 2.611522 3.785400 3.460715 4.394193 1.797031 0.000000 3.523157 2.193187 2.768880 4.287293 2.867870 1.107451 5.248922 3.096768 2.675971 2.855707 4.660558 4.735262 3.837491 2.621573 0.000000 3.984535 2.201683 2.863440 4.198763 3.505966 1.105805 5.222034 2.481534 3.377000 2.518003 4.825746 4.237179 4.369812 3.794664 1.788089 0.000000 2.626898 2.196186 3.521416 4.792113 2.718623 1.104402 6.073971 2.569498 3.853321 3.716148 5.042640 4.906007 3.779926 2.942325 1.787192 1.795381 0.000000 6.191385 4.305530 2.842262 2.198205 4.740329 5.336013 1.106466 4.763750 2.617311 3.150265 2.541949 3.108210 4.340909 4.817511 5.248986 5.566018 6.314114 0.000000 6.556420 4.286975 2.831644 2.198566 5.214469 5.182026 1.106518 4.452665 3.151741 2.584219 3.104038 2.549090 4.981620 5.533732 5.318650 5.064253 6.209252 1.785404 0.000000 6.623902 4.812390 3.536985 2.204168 5.318228 6.060449 1.105500 4.867950 3.821044 3.795204 2.522572 2.528798 4.722524 5.724657 6.274333 6.173648 6.965552 1.787105 1.787513 0.000000 0.990894 2.711710 4.101624 4.540753 2.020261 3.368237 6.070357 2.496484 4.588568 4.843938 4.216477 4.474074 2.406903 2.877285 4.092667 4.143581 2.948822 6.431919 6.609841 6.602682 0.000000 C6H14O 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 88.06360000000001 AuxInfo=1/0/N:7,6,4,3,5,2,1/rA:21OCCCCCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 4.4676402 1.1885817 1.0050186 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= 2485 NPrTT= 12124 LenC2= 2422 LenP2D= 8788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.36D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -311.606002812240 -311.668192694011 -0.062189881771 -311.822665339296 -0.154472645284 -311.825989654641 -0.003324315345 -311.828702609679 -0.002712955038 -311.828719607478 -0.000016997799 -311.828722295300 -0.000002687822 -311.828713849905 0.000008445395 -311.828713889797 -0.000000039892 -311.828713890480 -0.000000000683 -311.828713897419 -0.000000006939 -311.828713897745 -0.000000000327 -311.828713897752 -0.000000000007 -311.828713897753 0.000000000000 -311.828713898 14 3.101353003956e+02 -1.365780944247e+03 4.237713663702e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12761859. IVT= 48944 IEndB= 48944 NGot= 2818572288 MDV= 2806754819 LenX= 2806754819 LenY= 2806744774 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= 4851 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12761399. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.03D-15 1.52D-09 XBig12= 5.88D+01 2.18D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.03D-15 1.52D-09 XBig12= 4.91D+00 4.64D-01. 63 vectors produced by pass 2 Test12= 3.03D-15 1.52D-09 XBig12= 4.43D-03 9.37D-03. 62 vectors produced by pass 3 Test12= 3.03D-15 1.52D-09 XBig12= 3.62D-07 6.60D-05. 20 vectors produced by pass 4 Test12= 3.03D-15 1.52D-09 XBig12= 1.98D-11 4.42D-07. 3 vectors produced by pass 5 Test12= 3.03D-15 1.52D-09 XBig12= 6.27D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 274 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.945 1.313 65.468 -1.140 0.937 62.120 107.642 -1.378 98.886 -1.084 1.406 104.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT302.100S 2017-04-14T21:04:56.000+02:00 -18.75223 -9.93455 -9.90137 -9.89269 -9.89083 -9.88261 -9.87534 -0.91726 -0.73229 -0.68347 -0.60729 -0.60200 -0.53034 -0.50898 -0.43957 -0.41465 -0.39725 -0.39054 -0.35535 -0.35250 -0.34120 -0.32808 -0.30927 -0.30360 -0.28504 -0.27996 -0.27748 -0.25945 -0.21040 0.04314 0.08402 0.09145 0.10857 0.11605 0.12128 0.13336 0.14245 0.15152 0.15720 0.16430 0.17705 0.17969 0.18970 0.20256 0.20897 0.22295 0.23063 0.23522 0.24182 0.26095 0.27283 0.29696 0.30487 0.31612 0.33817 0.34100 0.35188 0.36875 0.39792 0.40556 0.43129 0.44199 0.45944 0.49047 0.50787 0.53164 0.62178 0.67031 0.76042 0.79217 0.84820 0.86872 0.89722 0.95819 0.96389 0.98250 1.00164 1.02662 1.05512 1.07693 1.08836 1.09106 1.11041 1.14517 1.15706 1.22239 1.23745 1.25636 1.32026 1.42160 1.65851 22.46435 22.55149 22.61980 22.63731 22.66675 22.67859 41.49368 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 O C C C C C C H H H H H H H H H H H H H H -0.438003 -0.053750 -0.366027 -0.363672 -0.348325 -0.714099 -0.689075 0.179963 0.186096 0.193757 0.195972 0.193594 0.196294 0.209304 0.204903 0.210122 0.238954 0.210952 0.209521 0.216416 0.327103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.110901 0.126214 0.013826 0.025894 0.057272 -0.060119 -0.052186 0.00000 -7.18866857e-01 4.83991391e-02 -4.42814823e-01 7.99450654e+01 1.31290480e+00 6.54676060e+01 -1.13982031e+00 9.37219066e-01 6.21196924e+01 -10.1774 -0.0011 -0.0009 -0.0008 6.5437 16.2434 62.3950 93.3307 111.5759 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 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 61.3559 93.2968 111.5528 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