Gaussian 09 GINC-KIMIK2105 CBGUSER 000130923 EM64L-G09RevD.01 16-Jul-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 191.09230319999995 0 1 AuxInfo=1/0/N:14,8,7,12,6,10,11,9,13,1,3,4,5,2/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23FOOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s1s6;s3s9;s10s11;s4s5s7;s2;s7;s7;s8;s12;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28512.inp" -scrdir="/scratch/" chk=000130923.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 000130923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 12 14 14 14 10 9 14 11 22 13 23 13 7 8 10 13 15 16 9 17 11 12 12 18 19 20 21 1.3403 1.3624 1.4262 1.3621 0.9727 1.3592 0.981 1.2234 1.4913 1.3949 1.3948 1.5162 1.0965 1.0969 1.3948 1.0874 1.3949 1.3947 1.3949 1.0866 1.0946 1.0935 1.0945 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 9 11 13 7 7 8 6 6 6 13 13 15 6 6 9 2 2 8 1 1 6 3 3 9 10 10 11 4 4 5 2 2 2 19 19 20 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 22 23 8 10 10 13 15 16 15 16 16 9 17 17 8 11 11 6 12 12 9 12 12 11 18 18 5 7 7 19 20 21 20 21 21 117.0201 109.0033 111.8535 119.8823 120.1177 120.0 113.4883 110.0712 109.7079 108.1828 108.0919 107.0769 119.9976 120.3303 119.6721 119.4496 120.5491 120.0013 120.4082 119.5915 120.0003 120.5466 119.4576 119.9957 120.0051 119.2123 120.7826 122.9842 111.8696 125.1461 110.4938 108.2575 110.6412 108.6448 110.087 108.6526 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 14 14 9 9 9 22 22 23 23 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 15 15 16 16 6 6 17 17 2 2 8 8 1 1 6 6 3 3 9 9 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 14 14 14 11 11 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 8 11 19 20 21 9 12 5 7 13 15 16 13 15 16 9 17 9 17 1 12 1 12 4 5 4 5 4 5 2 11 2 11 3 12 3 12 11 18 11 18 10 18 10 18 90.0471 -90.0004 -61.5307 179.6076 60.6504 179.9705 -0.1241 0.0285 179.9584 -90.0081 148.5909 31.0115 90.0797 -31.3212 -148.9006 -179.9316 0.1489 -0.0193 -179.9389 -0.0583 179.9225 -179.9704 0.0105 177.7104 -2.3614 -59.8374 120.0907 55.7868 -124.285 179.9736 0.0208 -0.1063 179.9409 -0.0608 -179.9657 179.8915 -0.0134 179.9779 0.0053 -0.0031 -179.9757 -179.9014 0.0708 0.0045 179.9767 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-06 114 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4822 LenP2D= 16613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.08D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00185 0.00698 0.01320 0.01649 0.01895 0.02148 0.02158 0.02159 0.02163 0.02184 0.02216 0.02294 0.02512 0.02597 0.04039 0.05064 0.06452 0.10111 0.10184 0.10794 0.13649 0.13798 0.15570 0.15980 0.16007 0.16022 0.16216 0.16621 0.20192 0.21913 0.22601 0.23613 0.24513 0.24832 0.24926 0.25027 0.25093 0.25294 0.29428 0.30869 0.33554 0.33975 0.34092 0.34235 0.34429 0.34900 0.35096 0.35664 0.36804 0.41913 0.42842 0.44562 0.46594 0.46900 0.48510 0.50522 0.51215 0.52006 0.52806 0.53957 0.56057 0.93664 RFO step: Lambda=-8.04347008D-09. 1 2 0.00022194 0.00000006 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.67133 2.65212 2.79665 2.65755 1.86906 2.65576 1.88128 2.35502 2.85627 2.67111 2.65962 2.88557 2.08873 2.08819 2.66888 2.06868 2.69595 2.64887 2.67058 2.07096 2.09200 2.07944 2.08197 2.05439 1.93401 1.90447 2.13774 2.11538 2.02984 1.97856 1.94709 1.93793 1.86470 1.87382 1.85533 2.13938 2.10066 2.04314 2.03901 2.16677 2.07458 2.06825 2.05764 2.15726 2.06142 2.13041 2.09121 2.07386 2.08703 2.12223 2.13358 1.91318 2.23640 1.92437 1.82712 1.93857 1.91795 1.92227 1.93167 2.29994 -0.92347 -1.03161 -3.09355 1.10427 -3.09410 0.02925 -0.00839 3.14114 -1.74945 2.42777 0.36164 1.36829 -0.73768 -2.80380 3.12932 -0.01174 0.01049 -3.13057 0.01828 -3.13278 3.13743 -0.01363 -3.09614 0.05399 -0.94420 2.20592 1.04019 -2.09287 3.07077 0.00648 -0.07133 -3.13562 0.04437 -3.07941 3.10259 -0.02118 3.13158 0.00191 -0.00060 -3.13027 -3.10468 0.02474 0.01837 -3.13540 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00013 0.00000 -0.00009 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00005 -0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00004 -0.00003 -0.00004 -0.00003 0.00008 0.00006 -0.00011 -0.00011 -0.00012 0.00004 0.00008 0.00000 0.00006 0.00046 0.00045 0.00043 0.00035 0.00034 0.00032 -0.00007 -0.00006 0.00003 0.00004 0.00005 0.00003 -0.00005 -0.00007 0.00022 0.00028 0.00022 0.00029 0.00024 0.00030 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00003 0.00006 0.00005 -0.00004 -0.00003 0.00000 0.00001 0.00002 -0.00004 -0.00007 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00010 0.00014 -0.00009 -0.00007 -0.00006 -0.00011 -0.00023 0.00003 0.00001 -0.00011 -0.00014 -0.00012 -0.00003 -0.00006 -0.00004 0.00003 0.00001 -0.00004 -0.00007 -0.00012 0.00005 -0.00005 0.00013 0.00017 0.00014 0.00018 0.00016 0.00019 0.00017 -0.00001 -0.00004 0.00002 -0.00002 -0.00009 0.00002 -0.00005 0.00006 0.00006 0.00011 -0.00011 -0.00006 0.00013 0.00007 0.00002 -0.00004 0.00015 -0.00004 -0.00016 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00011 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00004 0.00006 0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00005 0.00000 0.00002 -0.00002 0.00004 0.00002 0.00007 -0.00005 -0.00005 -0.00004 0.00019 0.00020 -0.00020 -0.00018 -0.00018 -0.00007 -0.00015 0.00003 0.00006 0.00035 0.00031 0.00031 0.00032 0.00028 0.00028 -0.00003 -0.00005 -0.00001 -0.00002 -0.00007 0.00008 -0.00010 0.00005 0.00038 0.00042 0.00040 0.00044 0.00043 0.00047 -0.00001 -0.00002 0.00001 -0.00001 -0.00007 0.00000 -0.00006 0.00002 0.00009 0.00014 -0.00006 -0.00001 0.00010 0.00005 0.00002 -0.00003 2.67148 2.65208 2.79649 2.65759 1.86906 2.65575 1.88128 2.35502 2.85627 2.67112 2.65959 2.88557 2.08872 2.08819 2.66888 2.06868 2.69594 2.64886 2.67058 2.07095 2.09201 2.07944 2.08197 2.05450 1.93398 1.90447 2.13775 2.11539 2.02981 1.97855 1.94710 1.93790 1.86473 1.87381 1.85534 2.13937 2.10067 2.04315 2.03898 2.16679 2.07459 2.06823 2.05760 2.15732 2.06143 2.13039 2.09122 2.07381 2.08703 2.12228 2.13358 1.91320 2.23638 1.92441 1.82714 1.93865 1.91790 1.92222 1.93163 2.30012 -0.92326 -1.03181 -3.09373 1.10409 -3.09417 0.02911 -0.00836 3.14120 -1.74910 2.42808 0.36195 1.36861 -0.73739 -2.80353 3.12929 -0.01179 0.01048 -3.13060 0.01821 -3.13270 3.13733 -0.01358 -3.09576 0.05441 -0.94380 2.20636 1.04062 -2.09240 3.07077 0.00646 -0.07132 -3.13563 0.04430 -3.07941 3.10254 -0.02117 3.13167 0.00205 -0.00065 -3.13028 -3.10458 0.02479 0.01839 -3.13542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.001623 0.000222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.913947e-09 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 12 14 14 14 10 9 14 11 22 13 23 13 7 8 10 13 15 16 9 17 11 12 12 18 19 20 21 1.4136 1.4034 1.4799 1.4063 0.9891 1.4054 0.9955 1.2462 1.5115 1.4135 1.4074 1.527 1.1053 1.105 1.4123 1.0947 1.4266 1.4017 1.4132 1.0959 1.107 1.1004 1.1017 -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 9 11 13 7 7 8 6 6 6 13 13 15 6 6 9 2 2 8 1 1 6 3 3 9 10 10 11 4 4 5 2 2 2 19 19 20 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 22 23 8 10 10 13 15 16 15 16 16 9 17 17 8 11 11 6 12 12 9 12 12 11 18 18 5 7 7 19 20 21 20 21 21 117.7079 110.8103 109.1181 122.4836 121.2022 116.301 113.3634 111.56 111.0351 106.8394 107.3617 106.3023 122.5775 120.3591 117.0633 116.8267 124.1469 118.8647 118.5018 117.8941 123.602 118.1105 122.0637 119.8176 118.8233 119.578 121.595 122.245 109.6171 128.1361 110.2581 104.686 111.0721 109.8903 110.1379 110.6765 -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 14 14 9 9 9 22 22 23 23 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 15 15 16 16 6 6 17 17 2 2 8 8 1 1 6 6 3 3 9 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 14 14 14 11 11 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 8 11 19 20 21 9 12 5 7 13 15 16 13 15 16 9 17 9 17 1 12 1 12 4 5 4 5 4 5 2 11 2 11 3 12 3 12 11 18 11 18 10 18 10 131.7767 -52.9107 -59.107 -177.2473 63.2702 -177.2788 1.6762 -0.4805 179.974 -100.2361 139.1009 20.7205 78.3972 -42.2658 -160.6462 179.297 -0.6726 0.601 -179.3686 1.0475 -179.495 179.7615 -0.781 -177.3957 3.0931 -54.0988 126.39 59.5988 -119.9124 175.9424 0.3715 -4.0871 -179.6579 2.5421 -176.4371 177.7656 -1.2137 179.4264 0.1095 -0.0342 -179.3511 -177.8851 1.4174 1.0525 -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 0 0 191.09230319999995 AuxInfo=1/0/N:14,8,7,12,6,10,11,9,13,1,3,4,5,2/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23FOOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s1s6;s3s9;s10s11;s4s5s7;s2;s7;s7;s8;s12;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492368 0.000000 4.744943 2.779643 0.000000 4.462804 6.777014 7.725891 0.000000 3.691583 5.448008 6.119731 2.270398 0.000000 2.373741 3.655423 4.151742 3.709165 2.839096 0.000000 2.824762 4.879562 5.643083 2.383608 2.435343 1.491343 0.000000 3.642191 2.381181 3.663741 4.514699 3.483642 1.394948 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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 1.13091 0.86137 1.02363 0.90667 1.27919 1.27207 1.39589 0.40412 0.39836 0.48983 1.13215 0.85961 0.93043 0.88815 1.22291 1.12518 1.14223 0.36160 0.26097 0.34733 1.13224 0.85948 0.94784 0.88304 1.10206 1.10436 1.27686 0.32998 0.28075 0.47559 1.13229 0.85945 0.95136 0.86745 1.04742 1.23232 1.19872 0.24258 0.46446 0.39788 1.13249 0.85919 0.97565 0.83898 1.25891 1.05130 1.08639 0.42243 0.36875 0.21719 1.17425 0.81403 0.74789 0.35879 0.90559 0.90063 0.83579 -0.12499 -0.16865 0.16900 1.17414 0.81414 0.72275 0.71228 0.89010 0.94666 0.89810 0.10466 0.23683 0.16518 1.17433 0.81397 0.75166 0.53786 0.91465 0.92564 0.80231 0.11480 0.21096 0.24342 1.17428 0.81395 0.76507 0.28160 0.87414 0.85329 0.86911 -0.02092 -0.04086 0.17215 1.17437 0.81388 0.77690 0.27943 0.83762 0.83466 0.87092 0.04075 0.03337 0.16435 1.17433 0.81391 0.77399 0.28418 0.79262 0.95148 0.83741 0.02415 -0.02599 0.16790 1.17421 0.81411 0.73910 0.54722 0.90936 0.92060 0.85479 0.15237 0.16519 0.28400 1.17461 0.81401 0.81122 0.19707 0.80856 0.74710 0.89953 0.07878 0.17338 0.11039 1.17431 0.81432 0.74889 0.67218 0.97057 0.87694 0.81182 0.19234 0.14827 0.12081 0.50769 0.21520 0.50955 0.22908 0.51498 0.22094 0.51333 0.24421 0.51920 0.26563 0.51717 0.24850 0.51796 0.25244 0.49279 0.14740 0.47737 0.14171 0.5852 -0.0017 -0.6175 0.8508 -74.5000 -69.6434 -83.5085 8.9468 6.9571 0.7446 1.3840 6.2406 -7.6245 8.9468 6.9571 0.7446 71.2551 -7.9635 7.5115 -26.8868 4.2435 -40.6663 -1.5770 -8.9659 -10.9142 -4.5407 -2392.1896 -875.2652 -278.3589 144.6394 -105.0845 54.8887 12.8125 -1.9602 10.0996 -454.9506 -488.7563 -199.1076 -35.2408 22.3882 5.7212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.09230319999995 AuxInfo=1/0/N:14,8,7,12,6,10,11,9,13,1,3,4,5,2/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23FOOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s1s6;s3s9;s10s11;s4s5s7;s2;s7;s7;s8;s12;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.611109 0.000000 4.878101 2.878608 0.000000 4.310919 7.020517 7.896530 0.000000 3.523056 5.764440 6.309600 2.323148 0.000000 2.424424 3.720357 4.268016 3.754758 2.925137 0.000000 2.865537 4.959916 5.779453 2.397426 2.497000 1.511475 0.000000 3.692150 2.398600 3.716613 4.704687 3.715034 1.413490 2.564628 0.000000 4.212015 1.403444 2.429744 6.014922 4.709483 2.478372 3.871795 1.412308 0.000000 1.413607 4.197792 3.727479 4.520270 3.416869 1.407408 2.543512 2.396178 2.798485 0.000000 3.703934 2.500538 1.406317 6.507265 5.032240 2.862693 4.373967 2.444427 1.426638 2.423230 0.000000 2.411876 3.768920 2.466775 5.862691 4.470753 2.475721 3.853746 2.811266 2.457126 1.401723 1.413210 0.000000 3.329938 5.795259 6.538308 1.405366 1.246225 2.539042 1.526977 3.500412 4.726265 3.291787 5.164589 4.566450 0.000000 6.508913 1.479924 2.943449 8.007608 6.443494 4.835933 6.116198 3.598935 2.468052 5.123670 3.100092 4.452532 6.721252 0.000000 2.637074 5.746700 6.265066 2.570399 3.187139 2.175801 1.105309 3.390644 4.591351 2.771234 4.883894 4.138139 2.128669 6.962257 0.000000 3.917501 4.947070 6.266016 2.621799 3.162546 2.169020 1.105023 2.701696 4.103539 3.436687 4.892992 4.628712 2.135357 6.186326 1.768753 0.000000 4.597117 2.560046 4.572139 4.688127 3.982330 2.181842 2.798128 1.094699 2.144717 3.402596 3.420864 3.905467 3.662767 3.778137 3.720414 2.503559 0.000000 2.620812 4.686085 2.746228 6.564208 5.146485 3.453076 4.707371 3.906686 3.462173 2.163873 2.195671 1.095903 5.314944 5.201452 4.831139 5.569507 5.001102 0.000000 6.462247 2.133131 3.425192 7.645702 5.909976 4.809224 5.998321 3.663873 2.761615 5.133885 3.393757 4.580735 6.355477 1.107036 6.930519 6.116009 3.807568 5.334872 0.000000 7.496704 2.055909 3.867997 8.732651 7.293444 5.675048 6.866107 4.341527 3.336775 6.093425 4.100882 5.475453 7.511383 1.100394 7.730027 6.788744 4.296055 6.239132 1.807012 0.000000 6.540514 2.139259 2.270873 8.590472 6.926441 5.212355 6.614720 4.134654 2.800969 5.209688 2.910138 4.273190 7.249673 1.101729 7.366291 6.821331 4.539683 4.826607 1.810841 1.811298 0.000000 4.845447 3.857431 0.989064 8.283521 6.672410 4.728967 6.216886 4.427094 3.266008 3.911591 1.986027 2.522940 6.933757 3.883977 6.581716 6.822514 5.370612 2.380493 4.289398 4.800516 3.111452 0.000000 4.884638 7.649010 8.472582 0.995531 2.399026 4.496134 3.270378 5.406215 6.658776 5.164265 7.114683 6.453773 1.970427 8.516146 3.493166 3.533850 5.387276 7.100496 8.041858 9.254441 9.102800 8.836942 0.000000 1.2360510 0.3802868 0.3200116 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4789 LenP2D= 16408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.56D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -747.919332906844 -747.897445967197 0.021886939646 -748.094207774978 -0.196761807781 -748.025562605865 0.068645169113 -748.169539512826 -0.143976906961 -748.183902266252 -0.014362753426 -748.184655160535 -0.000752894283 -748.184738481745 -0.000083321210 -748.184747540414 -0.000009058669 -748.184748800939 -0.000001260525 -748.184741684004 0.000007116935 -748.184741848337 -0.000000164333 -748.184741855710 -0.000000007372 -748.184741958424 -0.000000102714 -748.184741961732 -0.000000003308 -748.184741962023 -0.000000000291 -748.184741962058 -0.000000000035 -748.184741962063 -0.000000000005 -748.184741962 18 7.458721053430e+02 -3.545923796148e+03 1.157191185996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30250885e-01 -6.72977861e-04 -2.42938937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.035758869 -0.034993926 -0.005201439 -0.024185444 0.010661479 0.028344284 -0.028304335 0.012137287 -0.002433819 0.021786325 0.001981140 0.021627345 -0.011657532 0.006763655 -0.040001776 0.017460061 0.003402194 0.004925584 0.007143624 -0.000052046 0.006894003 -0.001178733 -0.005149725 -0.001825224 0.009648191 0.006019942 -0.001180795 -0.040261635 0.032319581 0.002490659 0.013683048 -0.011180407 -0.000832114 0.010217730 -0.011540026 -0.000764812 -0.013312433 -0.010648865 0.019086694 -0.004933870 0.008814029 -0.012546997 0.006117509 -0.002670090 0.002660701 0.003452186 0.002765247 0.004501178 -0.000451364 0.004334515 0.001634283 -0.001466428 -0.007124029 -0.002517026 0.007598223 0.004909680 -0.004945534 -0.003812498 0.001950167 0.003784669 -0.001936134 -0.003108813 -0.008547591 -0.006190604 -0.013380586 -0.005384537 0.004825244 0.003789596 -0.009767735 0.040261635 0.013847214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.203360838935 -748.203375168471 -0.000014329537 -748.203375190684 -0.000000022212 -748.203375245791 -0.000000055108 -748.203375285018 -0.000000039227 -748.203375289847 -0.000000004828 -748.203375289983 -0.000000000136 -748.203375290024 -0.000000000042 -748.203375290018 0.000000000006 -748.203375290 9 7.448497611369e+02 -3.510559647951e+03 1.140274932038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 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 -24.277535 -18.813524 -18.811299 -18.783487 -18.771646 -10.043610 -9.992793 -9.986775 -9.969798 -9.937671 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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 1 F 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 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 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 1.13098 0.86133 1.02518 0.91745 1.26862 1.25053 1.39796 0.42876 0.41707 0.50212 1.13232 0.85942 0.94203 0.90811 1.13838 1.16378 1.12656 0.29631 0.35163 0.36990 1.13230 0.85945 0.94666 0.90173 1.07079 1.10878 1.27731 0.33873 0.31830 0.48932 1.13238 0.85937 0.95459 0.89081 1.00729 1.25684 1.17824 0.23201 0.50536 0.39892 1.13255 0.85914 0.97934 0.85052 1.28584 1.02159 1.06518 0.44350 0.36654 0.21255 1.17430 0.81407 0.74767 0.38284 0.89610 0.88869 0.83105 -0.10295 -0.15663 0.14962 1.17418 0.81416 0.72216 0.72084 0.87000 0.95221 0.89009 0.09194 0.24716 0.15795 1.17436 0.81400 0.75039 0.56375 0.89523 0.91981 0.80804 0.12094 0.19298 0.25038 1.17438 0.81403 0.76478 0.32301 0.86800 0.82706 0.85713 -0.04064 0.02372 0.16823 1.17449 0.81386 0.77541 0.35406 0.82074 0.80162 0.87195 0.00682 0.01445 0.15397 1.17442 0.81398 0.76889 0.33597 0.76798 0.92583 0.84449 0.00301 -0.02001 0.17003 1.17424 0.81415 0.73885 0.55595 0.89631 0.91680 0.85197 0.14221 0.15655 0.26933 1.17472 0.81399 0.81223 0.23258 0.80696 0.71383 0.88840 0.07586 0.18522 0.09247 1.17437 0.81432 0.74853 0.69224 0.86426 0.95109 0.81198 0.15173 0.18588 0.12834 0.50262 0.21867 0.50530 0.22999 0.51077 0.22583 0.50687 0.24628 0.51245 0.27240 0.51409 0.25433 0.50926 0.22814 0.48172 0.15304 0.47292 0.14860 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 F O O O O C C C C C C C C C H H H H H H H H H -0.200005 -0.288426 -0.443367 -0.415808 -0.216730 0.375229 -0.640704 -0.489890 0.220316 0.212625 0.215415 -0.516357 0.203732 -0.522751 0.278711 0.264717 0.263402 0.246849 0.215150 0.231572 0.262592 0.365244 0.378485 0.00000 -4.24681835e-01 -1.27484007e-01 -2.02900212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0794 -0.3240 -0.5157 1.2394 -67.9501 -74.2649 -83.6126 8.1606 8.5088 1.3254 7.3258 1.0110 -8.3367 8.1606 8.5088 1.3254 25.3193 -19.1027 11.0679 -33.2277 0.4378 -38.3674 -11.2587 -12.0435 -9.2248 -2.5463 -2506.6808 -804.8949 -296.9033 177.3449 -144.4306 125.5179 -15.9210 -35.4478 -22.2189 -525.2843 -566.9627 -178.7552 -24.5418 19.3259 35.0777 0 -748.2033753 5.007E-9 1.347E-5 5.4465222,0.7516181,-6.1981403,6.0671979,6.3261065,0.9854356 C01 [X(C9H9F1O4)] -0.4246818 -0.127484 -0.2029002 @ 0.000034336 -0.000034235 -0.000004451 -0.000010799 0.000000780 -0.000039479 -0.000003486 -0.000009006 0.000004739 -0.000001572 0.000001328 -0.000002367 0.000002625 -0.000000926 0.000016512 0.000005769 -0.000011413 -0.000004831 0.000002838 0.000001062 0.000004629 -0.000003692 0.000009491 0.000000373 -0.000007334 -0.000003211 0.000002354 -0.000044144 0.000048997 0.000019613 0.000007374 0.000016051 0.000000599 -0.000000015 -0.000012903 -0.000005068 0.000000806 0.000004165 -0.000013582 0.000024345 -0.000016206 0.000033289 -0.000001807 0.000004390 0.000001269 -0.000003489 0.000002425 -0.000000514 -0.000000908 -0.000000872 -0.000001609 0.000004743 -0.000000153 0.000004647 -0.000001893 0.000000290 -0.000005524 -0.000002568 -0.000001904 -0.000007200 -0.000002612 -0.000000422 -0.000005705 0.000002907 0.000000904 -0.000002362 -0.000001426 0.000001367 0.000004668 191.09230319999995 AuxInfo=1/0/N:14,8,7,12,6,10,11,9,13,1,3,4,5,2/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23FOOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s1s6;s3s9;s10s11;s4s5s7;s2;s7;s7;s8;s12;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000130923 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9FO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 191.09230319999995 0 1 AuxInfo=1/0/N:14,8,7,12,6,10,11,9,13,1,3,4,5,2/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23FOOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s1s6;s3s9;s10s11;s4s5s7;s2;s7;s7;s8;s12;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14008.inp" -scrdir="/scratch/" chk=000130923-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 000130923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000034 0.027157 0.007825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.442846e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.2315766143 158 372 158 52 52 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 23 23 23 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 0 191.09230319999995 AuxInfo=1/0/N:14,8,7,12,6,10,11,9,13,1,3,4,5,2/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23FOOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s1s6;s3s9;s10s11;s4s5s7;s2;s7;s7;s8;s12;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.611110 0.000000 4.878102 2.878608 0.000000 4.310918 7.020518 7.896530 0.000000 3.523056 5.764441 6.309601 2.323148 0.000000 2.424424 3.720357 4.268016 3.754758 2.925137 0.000000 2.865536 4.959916 5.779454 2.397427 2.497000 1.511475 0.000000 3.692150 2.398600 3.716614 4.704686 3.715034 1.413490 2.564628 0.000000 4.212015 1.403444 2.429745 6.014922 4.709483 2.478372 3.871795 1.412309 0.000000 1.413607 4.197792 3.727479 4.520270 3.416869 1.407409 2.543513 2.396179 2.798485 0.000000 3.703934 2.500538 1.406317 6.507265 5.032240 2.862693 4.373967 2.444427 1.426638 2.423230 0.000000 2.411876 3.768921 2.466776 5.862690 4.470753 2.475721 3.853746 2.811266 2.457126 1.401722 1.413210 0.000000 3.329937 5.795259 6.538308 1.405366 1.246225 2.539042 1.526977 3.500412 4.726264 3.291788 5.164589 4.566449 0.000000 6.508913 1.479924 2.943450 8.007608 6.443493 4.835933 6.116198 3.598935 2.468052 5.123670 3.100092 4.452532 6.721251 0.000000 2.637073 5.746700 6.265067 2.570399 3.187139 2.175802 1.105309 3.390644 4.591351 2.771234 4.883894 4.138139 2.128669 6.962257 0.000000 3.917500 4.947070 6.266017 2.621800 3.162547 2.169020 1.105023 2.701696 4.103538 3.436687 4.892991 4.628711 2.135357 6.186326 1.768753 0.000000 4.597117 2.560046 4.572140 4.688127 3.982331 2.181842 2.798128 1.094699 2.144718 3.402597 3.420865 3.905467 3.662767 3.778138 3.720414 2.503559 0.000000 2.620812 4.686085 2.746228 6.564208 5.146485 3.453076 4.707371 3.906687 3.462172 2.163873 2.195671 1.095903 5.314944 5.201452 4.831139 5.569507 5.001102 0.000000 6.462246 2.133131 3.425192 7.645701 5.909976 4.809223 5.998320 3.663873 2.761615 5.133885 3.393756 4.580734 6.355476 1.107036 6.930519 6.116009 3.807568 5.334871 0.000000 7.496704 2.055908 3.867996 8.732650 7.293444 5.675047 6.866107 4.341527 3.336775 6.093424 4.100882 5.475453 7.511383 1.100394 7.730027 6.788743 4.296055 6.239131 1.807012 0.000000 6.540514 2.139259 2.270873 8.590471 6.926441 5.212354 6.614720 4.134654 2.800969 5.209687 2.910137 4.273191 7.249673 1.101729 7.366291 6.821330 4.539683 4.826607 1.810840 1.811298 0.000000 4.845447 3.857431 0.989063 8.283521 6.672410 4.728967 6.216885 4.427094 3.266008 3.911590 1.986027 2.522939 6.933756 3.883977 6.581716 6.822513 5.370612 2.380492 4.289398 4.800516 3.111452 0.000000 4.884637 7.649009 8.472582 0.995531 2.399026 4.496134 3.270378 5.406214 6.658775 5.164265 7.114683 6.453772 1.970427 8.516146 3.493165 3.533849 5.387275 7.100496 8.041857 9.254440 9.102799 8.836941 0.000000 C9H9FO4 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 0 191.09230319999995 AuxInfo=1/0/N:14,8,7,12,6,10,11,9,13,1,3,4,5,2/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:23FOOOO1C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s6;s2s8;s1s6;s3s9;s10s11;s4s5s7;s2;s7;s7;s8;s12;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2360511 0.3802868 0.3200116 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= 5253 NPrTT= 27349 LenC2= 4789 LenP2D= 16408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.56D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -747.952935676812 -747.908673282028 0.044262394784 -748.105541453553 -0.196868171525 -748.057922558365 0.047618895188 -748.182945145422 -0.125022587057 -748.202489579936 -0.019544434514 -748.203311129644 -0.000821549707 -748.203420659801 -0.000109530157 -748.203431242794 -0.000010582994 -748.203432581648 -0.000001338854 -748.203389061215 0.000043520433 -748.203389158692 -0.000000097477 -748.203389219237 -0.000000060545 -748.203389309671 -0.000000090434 -748.203389321119 -0.000000011448 -748.203389321634 -0.000000000515 -748.203389321659 -0.000000000025 -748.203389321666 -0.000000000007 -748.203389322 18 7.448496496009e+02 -3.510559339634e+03 1.140274724097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001361. IVT= 95960 IEndB= 95960 NGot= 2818572288 MDV= 2739580688 LenX= 2739580688 LenY= 2739555283 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 2.83D+02 9.10D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 1.11D+02 2.36D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 3.94D-01 6.30D-02. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 3.10D-04 2.16D-03. 55 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 6.12D-08 2.68D-05. 9 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 5.02D-12 4.55D-07. 3 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 1.72D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.690 2.390 107.359 -11.111 7.621 72.459 270.756 9.949 206.835 -33.921 28.825 133.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT686.600S 2017-07-16T23:44:01.000+02:00 -24.27753 -18.81352 -18.81130 -18.78350 -18.77164 -10.04360 -9.99280 -9.98678 -9.96982 -9.93768 -9.93180 -9.93165 -9.92720 -9.91855 -1.10498 -1.02013 -0.99066 -0.95508 -0.94105 -0.79825 -0.73308 -0.69563 -0.66809 -0.62772 -0.59342 -0.56776 -0.53175 -0.51649 -0.47650 -0.45900 -0.45217 -0.44595 -0.42308 -0.41363 -0.40595 -0.40319 -0.38996 -0.38767 -0.37900 -0.36015 -0.35192 -0.34387 -0.34175 -0.33615 -0.31436 -0.30543 -0.28158 -0.27994 -0.24699 -0.23823 -0.22348 -0.19368 -0.05589 -0.04657 -0.03621 0.01135 0.02849 0.04301 0.05001 0.08455 0.09142 0.11140 0.13121 0.13544 0.14752 0.16049 0.16322 0.17028 0.17268 0.17836 0.18566 0.18950 0.21078 0.22147 0.23791 0.24138 0.24704 0.26820 0.28372 0.28974 0.29634 0.32127 0.32769 0.33184 0.34383 0.35011 0.36403 0.36731 0.38095 0.38897 0.40797 0.41420 0.42243 0.43251 0.43461 0.45527 0.47911 0.48386 0.48431 0.50557 0.54782 0.56228 0.56852 0.60468 0.60925 0.62194 0.64486 0.66794 0.68327 0.69416 0.71834 0.75921 0.76394 0.78175 0.82299 0.84188 0.84377 0.85876 0.87639 0.90152 0.92253 0.93339 0.94688 0.97135 0.97868 0.99036 1.01464 1.02838 1.03273 1.04936 1.08206 1.10413 1.11053 1.14051 1.18900 1.20393 1.26573 1.36023 1.37342 1.55826 1.67568 1.71164 1.73256 1.94651 22.24389 22.40487 22.49538 22.52405 22.57159 22.61442 22.65223 22.66826 22.76845 41.44418 41.50174 41.52124 41.55538 52.99047 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 F O O O O C C C C C C C C C H H H H H H H H H -0.199999 -0.288359 -0.443348 -0.415834 -0.216781 0.375178 -0.640634 -0.489710 0.220065 0.212671 0.215407 -0.516369 0.203856 -0.522846 0.278667 0.264678 0.263381 0.246849 0.215190 0.231587 0.262625 0.365247 0.378481 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 F O O O O C C C C C C C C C -0.199999 -0.288359 -0.078101 -0.037353 -0.216781 0.375178 -0.097290 -0.226329 0.220065 0.212671 0.215407 -0.269521 0.203856 0.186557 0.00000 -4.19715772e-01 1.84836065e-01 1.65819569e-01 1.52689949e+02 2.39004391e+00 1.07359432e+02 -1.11105997e+01 7.62138226e+00 7.24590776e+01 -4.7139 -0.3916 -0.0011 -0.0006 -0.0005 8.6024 18.9205 30.6568 60.9998 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 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