Gaussian 09 GINC-KIMIK2125 CBGUSER 000035703 EM64L-G09RevD.01 4-May-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,11,8,10,9,12,7,4,6,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s2s4;s1;s5s6;s4;s6s8;s4;s1;s10;s2s3s12;s11;s7;s8;s9;s10;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3796.inp" -scrdir="/scratch/" chk=000035703.chk nprocshared=8 mem=31GB #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 000035703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 11 12 12 14 14 14 6 11 5 13 13 5 8 10 7 7 9 15 9 16 17 12 18 14 19 20 13 21 22 23 24 1.3614 1.4267 1.4098 1.3911 1.2261 1.3923 1.3966 1.4529 1.3933 1.3932 1.3968 1.0855 1.3978 1.0871 1.0868 1.3354 1.0844 1.5138 1.0972 1.0955 1.4748 1.0846 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 5 5 5 8 2 2 4 1 1 7 5 5 6 4 4 9 6 6 8 4 4 12 1 1 1 14 14 19 10 10 13 2 2 3 11 11 11 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 13 8 10 10 4 7 7 7 9 9 6 15 15 9 16 16 8 17 17 12 18 18 14 19 20 19 20 20 13 21 21 3 12 12 22 23 24 23 24 24 117.0606 121.583 118.904 118.8392 122.2569 120.5934 117.6622 121.7444 120.016 119.9218 120.0623 118.9815 118.5763 122.4217 119.9785 120.8483 119.1732 120.3294 120.1699 119.5007 120.2099 119.0586 120.7316 109.0104 111.8492 109.1772 107.425 109.7708 109.5783 121.9561 120.6346 117.4092 121.9896 116.8185 121.1919 110.9907 110.6135 110.6281 108.7964 108.8267 106.8684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 11 11 6 6 6 13 13 5 5 8 8 10 10 5 5 10 10 5 5 8 8 2 2 4 4 1 1 9 9 1 1 7 7 4 4 16 16 4 4 18 18 1 1 1 19 19 19 20 20 20 10 10 21 21 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 6 6 11 11 11 5 5 13 13 5 5 5 5 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 7 9 14 19 20 4 7 3 12 2 7 2 7 9 16 9 16 12 18 12 18 6 15 6 15 5 15 5 15 8 17 8 17 6 17 6 17 13 21 13 21 22 23 24 22 23 24 22 23 24 2 3 2 3 -29.9841 149.9921 -150.6051 -31.9595 89.4864 -0.0301 179.9717 -179.9421 0.0388 179.9981 -0.0038 -0.004 179.9942 0.0068 -179.9932 -179.9911 0.0089 0.0278 -179.9877 -179.9744 0.0102 179.9903 1.5985 -0.0079 -178.3997 179.9926 -1.6804 0.0164 178.3434 -179.9898 0.0006 -0.0136 179.9768 0.0018 -179.9886 -179.9982 0.0114 -0.0183 179.9904 179.9974 0.0061 -179.4011 -58.535 59.6848 59.2196 -179.9143 -61.6945 -59.8603 61.0058 179.2256 -0.0146 179.9665 179.977 -0.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4978 LenP2D= 17180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.06D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00594 0.01434 0.01788 0.01847 0.02025 0.02036 0.02079 0.02123 0.02127 0.02130 0.02141 0.02166 0.02177 0.02258 0.02317 0.05137 0.05277 0.05592 0.05748 0.05803 0.10849 0.13609 0.14264 0.15996 0.16000 0.16001 0.16008 0.16061 0.16092 0.16326 0.18902 0.22155 0.22338 0.22654 0.23804 0.24601 0.24770 0.25145 0.25266 0.28820 0.30720 0.31663 0.34060 0.34228 0.34242 0.34355 0.34544 0.35041 0.35197 0.35242 0.35444 0.35467 0.35893 0.38660 0.41405 0.42340 0.43029 0.43378 0.46127 0.46749 0.46760 0.48489 0.54355 0.59231 0.95267 RFO step: Lambda=-1.99713457D-06. 1 2 3 0.00152471 0.00000239 0.00000000 0.00000207 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 D49 D50 D51 D52 D53 D54 2.63044 2.80259 2.63888 2.78084 2.35092 2.69596 2.69652 2.72729 2.66406 2.67190 2.69921 2.06391 2.63927 2.07088 2.06588 2.60771 2.07217 2.88185 2.09459 2.09443 2.75710 2.06481 2.08787 2.08463 2.08460 2.06416 2.12774 2.05741 2.05906 2.16671 2.11461 2.03748 2.13110 2.16897 2.00726 2.10696 2.06764 2.06717 2.14837 2.11302 2.07783 2.09233 2.09024 2.06623 2.12672 2.12020 2.07206 2.09092 1.86329 1.90229 1.90276 1.94673 1.94722 1.90046 2.13405 2.13077 2.01837 2.03340 2.01071 2.23907 1.91888 1.93296 1.93361 1.89298 1.89295 1.89140 -0.00645 3.13530 -3.13375 -1.02875 1.04360 -0.00023 3.14085 -3.14113 -0.00009 -3.14131 0.00081 0.00042 -3.14063 -0.00058 3.14134 3.14086 -0.00041 -0.00029 3.14145 3.14146 0.00002 -3.14129 -0.00030 -0.00021 3.14078 3.14112 0.00016 -0.00065 3.14158 -3.14087 0.00029 0.00088 -3.14115 -0.00024 -3.14139 3.14102 -0.00012 -0.00004 -3.14134 3.14140 0.00010 -3.13591 -1.04419 1.05517 1.07095 -3.12052 -1.02116 -1.05874 1.03298 3.13234 0.00023 3.14119 3.14154 -0.00068 0.00012 -0.00011 0.00012 -0.00062 0.00077 0.00024 0.00009 -0.00012 -0.00008 0.00006 0.00011 0.00001 -0.00005 0.00005 0.00000 0.00016 0.00004 0.00000 0.00009 0.00012 -0.00006 0.00001 0.00007 0.00000 0.00001 -0.00010 0.00002 -0.00011 -0.00004 0.00015 -0.00006 -0.00006 0.00011 0.00004 -0.00013 0.00009 -0.00011 0.00011 0.00000 0.00004 -0.00005 0.00001 -0.00003 -0.00003 0.00006 -0.00004 0.00002 0.00002 -0.00003 0.00004 0.00000 0.00003 0.00002 -0.00005 -0.00006 0.00012 -0.00006 -0.00008 0.00017 -0.00009 -0.00002 -0.00003 -0.00006 0.00002 0.00003 0.00007 0.00003 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00010 -0.00086 0.00029 -0.00101 0.00016 0.00002 -0.00007 0.00010 -0.00012 0.00018 -0.00017 0.00000 0.00012 0.00001 -0.00001 -0.00006 0.00001 0.00022 0.00004 0.00014 0.00018 0.00000 -0.00005 0.00003 0.00001 0.00012 -0.00001 -0.00007 0.00001 0.00007 -0.00005 -0.00004 0.00009 -0.00013 0.00010 0.00004 -0.00007 0.00022 -0.00015 0.00006 0.00010 -0.00016 -0.00005 0.00021 -0.00016 -0.00013 -0.00011 0.00024 0.00000 0.00013 0.00034 -0.00007 -0.00010 -0.00029 -0.00007 0.00031 -0.00024 0.00022 0.00025 -0.00045 -0.00029 0.00022 0.00002 0.00006 0.00004 -0.00004 -0.00060 -0.00016 0.00147 0.00146 0.00139 -0.00011 -0.00008 0.00005 0.00007 0.00022 0.00020 0.00012 0.00009 -0.00024 0.00001 -0.00013 0.00012 -0.00011 0.00010 -0.00022 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00027 0.00028 -0.00020 -0.00019 -0.00027 -0.00035 0.00016 0.00007 0.00007 0.00016 -0.00019 -0.00009 0.00008 0.00013 -0.00013 -0.00008 -0.00121 -0.00119 -0.00109 -0.00133 -0.00131 -0.00121 -0.00085 -0.00083 -0.00073 -0.00006 -0.00003 -0.00011 -0.00008 0.00023 -0.00024 0.00021 -0.00124 0.00066 0.00038 0.00012 -0.00015 -0.00013 0.00005 0.00020 0.00001 -0.00010 0.00011 0.00000 0.00018 0.00008 -0.00013 0.00027 0.00023 -0.00009 0.00003 0.00021 -0.00004 0.00002 -0.00017 0.00000 -0.00036 0.00000 0.00035 -0.00017 -0.00026 0.00043 0.00015 -0.00036 0.00020 -0.00036 0.00037 -0.00001 0.00013 -0.00026 0.00012 -0.00006 -0.00023 0.00028 -0.00007 0.00007 -0.00001 0.00024 0.00075 -0.00016 -0.00004 -0.00022 -0.00052 -0.00024 0.00050 -0.00025 -0.00013 0.00048 -0.00035 0.00010 -0.00027 -0.00046 0.00008 0.00006 0.00050 0.00217 0.00095 -0.00465 -0.00415 -0.00444 -0.00016 0.00007 0.00007 0.00027 -0.00032 -0.00056 -0.00019 -0.00043 0.00061 -0.00002 0.00047 -0.00016 0.00043 -0.00031 0.00057 -0.00017 -0.00015 0.00019 0.00008 0.00042 -0.00093 -0.00129 0.00036 0.00000 0.00087 0.00095 -0.00031 -0.00023 -0.00019 -0.00027 0.00044 0.00036 -0.00032 -0.00060 0.00043 0.00014 -0.00140 -0.00140 -0.00125 -0.00243 -0.00243 -0.00228 -0.00158 -0.00157 -0.00143 -0.00003 0.00019 0.00024 0.00046 0.00012 -0.00110 0.00049 -0.00225 0.00082 0.00041 0.00005 -0.00004 -0.00025 0.00023 0.00004 0.00001 0.00002 0.00012 -0.00001 0.00012 0.00009 0.00010 0.00031 0.00037 0.00008 0.00003 0.00016 -0.00001 0.00003 -0.00005 -0.00001 -0.00043 0.00001 0.00042 -0.00022 -0.00030 0.00052 0.00002 -0.00026 0.00024 -0.00043 0.00059 -0.00016 0.00020 -0.00016 -0.00003 -0.00010 -0.00002 0.00012 -0.00020 -0.00004 0.00024 0.00024 0.00088 0.00018 -0.00011 -0.00032 -0.00080 -0.00031 0.00080 -0.00049 0.00008 0.00073 -0.00081 -0.00018 -0.00005 -0.00045 0.00014 0.00011 0.00046 0.00157 0.00079 -0.00319 -0.00269 -0.00304 -0.00026 -0.00001 0.00013 0.00034 -0.00009 -0.00036 -0.00007 -0.00034 0.00037 -0.00001 0.00035 -0.00003 0.00032 -0.00021 0.00035 -0.00018 -0.00016 0.00018 0.00010 0.00043 -0.00066 -0.00102 0.00016 -0.00019 0.00061 0.00060 -0.00014 -0.00015 -0.00013 -0.00012 0.00026 0.00027 -0.00024 -0.00047 0.00030 0.00007 -0.00261 -0.00259 -0.00234 -0.00377 -0.00374 -0.00349 -0.00243 -0.00240 -0.00216 -0.00008 0.00016 0.00013 0.00037 2.63056 2.80149 2.63937 2.77859 2.35174 2.69637 2.69657 2.72724 2.66381 2.67213 2.69925 2.06392 2.63929 2.07100 2.06587 2.60783 2.07226 2.88195 2.09490 2.09480 2.75719 2.06484 2.08804 2.08462 2.08463 2.06411 2.12773 2.05699 2.05907 2.16713 2.11439 2.03718 2.13162 2.16899 2.00699 2.10720 2.06721 2.06776 2.14821 2.11322 2.07767 2.09230 2.09014 2.06621 2.12684 2.12001 2.07202 2.09116 1.86353 1.90317 1.90294 1.94662 1.94689 1.89966 2.13373 2.13157 2.01788 2.03348 2.01144 2.23826 1.91870 1.93291 1.93316 1.89312 1.89306 1.89186 -0.00488 3.13609 -3.13694 -1.03144 1.04056 -0.00050 3.14084 -3.14100 0.00024 -3.14141 0.00045 0.00035 -3.14097 -0.00020 3.14133 3.14121 -0.00044 0.00003 3.14125 -3.14138 -0.00017 -3.14145 -0.00012 -0.00011 3.14121 3.14045 -0.00086 -0.00049 3.14139 -3.14026 0.00088 0.00073 -3.14130 -0.00037 -3.14151 3.14128 0.00014 -0.00028 3.14138 -3.14149 0.00017 -3.13852 -1.04677 1.05283 1.06718 -3.12426 -1.02465 -1.06117 1.03058 3.13019 0.00015 3.14134 -3.14151 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000767 0.000108 0.006978 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.754873e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 11 12 12 14 14 14 6 11 5 13 13 5 8 10 7 7 9 15 9 16 17 12 18 14 19 20 13 21 22 23 24 1.392 1.4831 1.3964 1.4716 1.2441 1.4266 1.4269 1.4432 1.4098 1.4139 1.4284 1.0922 1.3966 1.0959 1.0932 1.3799 1.0965 1.525 1.1084 1.1083 1.459 1.0926 1.1049 1.1031 1.1031 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 5 5 5 8 2 2 4 1 1 7 5 5 6 4 4 9 6 6 8 4 4 12 1 1 1 14 14 19 10 10 13 2 2 3 11 11 11 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 13 8 10 10 4 7 7 7 9 9 6 15 15 9 16 16 8 17 17 12 18 18 14 19 20 19 20 20 13 21 21 3 12 12 22 23 24 23 24 24 118.2674 121.9104 117.8812 117.9753 124.1435 121.1583 116.7388 122.103 124.2729 115.0072 120.7199 118.467 118.4402 123.0928 121.0671 119.0511 119.8818 119.7618 118.386 121.8521 121.4787 118.7204 119.801 106.7589 108.9934 109.0201 111.5393 111.5673 108.8885 122.2718 122.0841 115.6441 116.5052 115.2055 128.2893 109.9439 110.7503 110.7876 108.4597 108.4583 108.3693 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D49 D50 D51 D52 D53 11 11 6 6 6 13 13 5 5 8 8 10 10 5 5 10 10 5 5 8 8 2 2 4 4 1 1 9 9 1 1 7 7 4 4 16 16 4 4 18 18 1 1 1 19 19 19 20 20 20 10 10 21 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 6 6 11 11 11 5 5 13 13 5 5 5 5 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 7 9 14 19 20 4 7 3 12 2 7 2 7 9 16 9 16 12 18 12 18 6 15 6 15 5 15 5 15 8 17 8 17 6 17 6 17 13 21 13 21 22 23 24 22 23 24 22 23 24 2 3 2 -0.3696 179.6396 -179.5507 -58.9433 59.7937 -0.0134 179.9576 -179.9735 -0.0054 -179.984 0.0467 0.0243 -179.9451 -0.0331 179.9856 179.9581 -0.0233 -0.0166 179.9921 -180.0078 0.0009 -179.9826 -0.0172 -0.012 179.9535 179.9727 0.009 -0.037 179.9993 -179.9587 0.0165 0.0502 -179.9746 -0.014 -179.9883 179.9672 -0.0071 -0.0023 180.0147 -180.0111 0.0059 -179.6743 -59.8275 60.4569 61.3608 -178.7924 -58.508 -60.6613 59.1855 179.47 0.0132 179.9768 -180.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,11,8,10,9,12,7,4,6,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s2s4;s1;s5s6;s4;s6s8;s4;s1;s10;s2s3s12;s11;s7;s8;s9;s10;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.784246 0.000000 7.074512 2.290318 0.000000 4.162412 2.433920 4.073024 0.000000 3.647897 1.409801 3.569924 1.392290 0.000000 1.361364 3.674518 5.937622 2.801063 2.400703 0.000000 2.385808 2.398437 4.688719 2.433275 1.393255 1.393248 0.000000 3.665147 3.700063 5.469160 1.396625 2.401825 2.424262 2.800629 0.000000 2.387782 4.177530 6.261109 2.419822 2.768060 1.396822 2.417029 1.397848 0.000000 5.614600 2.811230 3.562782 1.452903 2.449666 4.253265 3.745203 2.495492 3.767111 0.000000 1.426687 4.996185 7.223926 4.979804 4.150029 2.378218 2.782845 4.758187 3.615585 6.385694 0.000000 6.363901 2.441544 2.356106 2.417976 2.797165 5.033871 4.190074 3.700109 4.837684 1.335372 6.927356 0.000000 6.052584 1.391072 1.226106 2.846978 2.444758 4.843980 3.689034 4.243055 5.064326 2.458207 6.352558 1.474763 0.000000 2.394581 6.474248 8.688677 6.292354 5.588067 3.603994 4.248835 5.868220 4.598475 7.713154 1.513796 8.335589 7.815487 0.000000 2.669347 2.584103 4.765124 3.400438 2.136870 2.177400 1.085477 3.885193 3.416270 4.586409 2.538239 4.789585 3.974163 4.040977 0.000000 4.534031 4.593850 6.117387 2.165516 3.396041 3.402466 3.887586 1.087121 2.148791 2.745434 5.704431 4.071560 4.908805 6.697140 4.972262 0.000000 2.633081 5.264347 7.332507 3.401265 3.854870 2.158282 3.402575 2.152065 1.086822 4.644070 3.958988 5.803532 6.127537 4.629188 4.321476 2.462957 0.000000 6.236944 3.895520 4.458181 2.194846 3.424453 4.893716 4.620844 2.734962 4.125571 1.084406 7.136077 2.106927 3.449125 8.382569 5.541678 2.536507 4.821620 0.000000 2.098681 4.543682 6.683295 4.724398 3.827608 2.536882 2.603662 4.681483 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13220 0.85947 0.93816 0.88766 1.08045 1.12542 1.27165 0.25141 0.24959 0.43821 1.13231 0.85934 0.94899 0.88238 1.02267 1.19274 1.23653 0.14164 0.35867 0.45315 1.13250 0.85916 0.97678 0.84659 1.16838 1.20143 1.02019 0.31573 0.30915 0.36558 1.17420 0.81393 0.75219 0.38944 0.92677 0.91735 0.82785 -0.10267 -0.30823 0.21577 1.17438 0.81371 0.76944 0.34735 0.87655 0.85348 0.82818 -0.02393 -0.02923 0.18330 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0.8935 32.5488 -37.8420 4.6851 22.6446 -33.4178 -11.1681 -8.9980 5.0375 -1.4454 -0.9485 -3575.6446 -813.8703 -125.8036 232.8417 -0.4883 28.3924 6.6791 9.3329 -0.7589 -774.3723 -616.3679 -170.0142 3.7569 8.5868 -20.3720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,11,8,10,9,12,7,4,6,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s2s4;s1;s5s6;s4;s6s8;s4;s1;s10;s2s3s12;s11;s7;s8;s9;s10;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868821 0.000000 7.180841 2.312390 0.000000 4.230340 2.459041 4.151909 0.000000 3.734369 1.396434 3.595643 1.426640 0.000000 1.391969 3.681753 5.978132 2.842088 2.426262 0.000000 2.480592 2.389336 4.700617 2.482020 1.409761 1.413906 0.000000 3.669427 3.737078 5.575569 1.426939 2.444470 2.443635 2.843932 0.000000 2.378820 4.211450 6.346711 2.458378 2.815562 1.428363 2.470366 1.396640 0.000000 5.673054 2.827282 3.659839 1.443218 2.459645 4.283588 3.772745 2.535895 3.803121 0.000000 1.483066 5.123398 7.356824 5.166090 4.302232 2.468277 2.893844 4.909871 3.747450 6.566056 0.000000 6.477407 2.474432 2.434274 2.463132 2.834240 5.101102 4.243141 3.787985 4.920900 1.379940 7.136427 0.000000 6.211051 1.471557 1.244053 2.912575 2.507579 4.932604 3.765507 4.338436 5.166471 2.486541 6.574989 1.458997 0.000000 2.414421 6.648028 8.878479 6.540987 5.787464 3.725910 4.388057 6.082992 4.780183 7.968358 1.525009 8.617943 8.097238 0.000000 2.803984 2.574207 4.746397 3.453943 2.155646 2.208680 1.092175 3.935465 3.478393 4.615282 2.619062 4.834957 4.045550 4.134916 0.000000 4.540560 4.631217 6.231876 2.180762 3.438190 3.439168 3.939789 1.095861 2.162536 2.779187 5.874040 4.151135 4.990258 6.941697 5.031237 0.000000 2.554164 5.303664 7.432778 3.459748 3.908247 2.172568 3.445488 2.181107 1.093215 4.711333 4.035487 5.912686 6.242988 4.754948 4.369115 2.519625 0.000000 6.293797 3.923734 4.571025 2.192311 3.449881 4.938580 4.665021 2.779707 4.168168 1.096543 7.334379 2.147252 3.476503 8.664310 5.587288 2.572531 4.903302 0.000000 2.120865 4.836519 6.984066 5.166545 4.177145 2.746065 2.830069 5.092870 4.073565 6.502428 1.108410 6.951465 6.284126 2.189841 2.367652 6.097294 4.497941 7.332471 0.000000 2.121143 4.845295 6.993381 5.177329 4.186561 2.752414 2.837308 5.102827 4.081339 6.514213 1.108325 6.963005 6.294175 2.190127 2.371867 6.107568 4.504162 7.344693 1.803425 0.000000 7.559289 3.451412 2.702742 3.466461 3.926262 6.177861 5.334520 4.698460 5.915043 2.167921 8.228163 1.092649 2.168503 9.710587 5.898244 4.888896 6.864458 2.505417 8.028139 8.040042 0.000000 3.386978 7.119866 9.253028 7.333018 6.429905 4.596699 5.021747 7.014944 5.764867 8.730777 2.166981 9.257067 8.590045 1.104855 4.547041 7.924683 5.821993 9.498308 2.538864 2.534729 10.344954 0.000000 2.664606 7.107796 9.359169 6.795216 6.165662 3.993547 4.810379 6.210008 4.873388 8.225769 2.175921 8.956453 8.527264 1.103139 4.681765 6.989785 4.702315 8.853537 3.106307 2.536681 10.042255 1.791497 0.000000 2.670391 7.102326 9.351915 6.791247 6.161548 3.994025 4.808018 6.208080 4.873908 8.220422 2.176382 8.950008 8.520711 1.103125 4.679139 6.987998 4.705241 8.848383 2.532616 3.106858 10.035262 1.791471 1.789075 0.000000 1.5836295 0.3544595 0.2907165 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4959 LenP2D= 17004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.72D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.733843195326 -649.626123984883 0.107719210443 -649.871063276463 -0.244939291580 -649.939046791801 -0.067983515338 -649.995267062196 -0.056220270395 -650.001104071131 -0.005837008935 -650.001718253712 -0.000614182581 -650.001796739916 -0.000078486204 -650.001809431859 -0.000012691943 -650.001780139513 0.000029292346 -650.001780121872 0.000000017641 -650.001780272296 -0.000000150423 -650.001780289781 -0.000000017486 -650.001780293954 -0.000000004172 -650.001780294234 -0.000000000280 -650.001780294296 -0.000000000063 -650.001780294291 0.000000000006 -650.001780294 17 6.478013727680e+02 -3.181198734375e+03 1.051455582417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48690322e+00 -1.25281817e+00 -3.83004565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017801539 -0.027127941 0.001828039 0.024075287 0.009962742 0.003278110 -0.014112419 0.037069270 0.002513998 -0.025190517 -0.017553899 -0.004224194 -0.001233271 0.017335137 0.001259324 -0.008906302 0.006595987 0.001306579 -0.013939784 0.015487000 0.000854798 0.016758681 -0.005272744 0.002267352 0.000886476 -0.022944110 0.000054873 0.028293783 -0.018907511 0.000339433 0.015024160 0.023742635 -0.006495134 -0.016695032 0.020448961 0.000730667 -0.019490064 -0.038768265 -0.005554907 0.006322152 -0.007457178 0.003597418 0.000794286 0.004532027 0.000418201 -0.003059400 -0.004499628 -0.000960518 0.005600938 -0.001335875 0.000133966 -0.000725566 -0.008117887 -0.000888543 -0.009040299 0.001081229 -0.002576203 -0.002853984 0.007721087 0.004652665 -0.006339285 0.004750662 -0.000058750 0.001502416 0.006355182 -0.001757568 0.004382416 -0.000208003 0.004771072 0.000143791 -0.002888876 -0.005490678 0.038768265 0.012483119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.019397958611 -650.019500542914 -0.000102584303 -650.019488296858 0.000012246056 -650.019502413822 -0.000014116964 -650.019502601760 -0.000000187938 -650.019502791495 -0.000000189735 -650.019502794897 -0.000000003402 -650.019502795269 -0.000000000372 -650.019502795302 -0.000000000033 -650.019502795298 0.000000000004 -650.019502795 10 6.469388719036e+02 -3.152471008406e+03 1.037731096890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820543 -18.810378 -18.756473 -10.030503 -9.992185 -9.989987 -9.970726 -9.945264 -9.936890 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0.767282 0.791006 0.812273 0.825069 0.833464 0.853565 0.871020 0.880645 0.921113 0.932974 0.952951 0.958327 0.979900 0.995807 1.029139 1.060468 1.070455 1.072227 1.100599 1.124648 1.136523 1.153276 1.194376 1.243903 1.267072 1.313484 1.372568 1.435885 1.657683 1.727977 1.801051 22.233748 22.424058 22.483253 22.493196 22.531395 22.564460 22.614372 22.629685 22.702173 22.706719 22.763164 41.504332 41.554157 41.555773 29.115068 29.115857 29.116780 15.957435 15.954376 15.957008 15.959474 15.954645 15.952985 15.954872 15.954598 15.952925 15.954308 15.956269 2.504737 2.533604 2.736098 1.620771 1.617759 1.610432 1.701883 1.756815 1.655208 1.777397 1.580078 1.504624 1.654219 1.293434 1.621363 1.555220 1.057570 1.332965 1.399189 1.385344 1.401611 1.747656 1.924413 1.261109 1.438050 1.612719 1.468503 1.280036 1.565118 1.310545 2.194656 2.069943 1.590263 2.452525 1.647569 1.749414 1.792571 1.552548 1.806080 1.944906 2.187558 2.339703 1.170975 1.397735 1.299866 1.916682 1.448527 1.494433 1.398451 1.545618 1.328245 1.242004 1.429870 1.526592 1.079396 1.419540 1.722876 1.432554 1.492482 1.765440 1.190313 1.683730 1.104988 1.436778 1.300413 1.572996 1.787785 1.281202 1.624203 1.713306 1.320445 1.936645 2.359343 1.422295 1.657868 2.084104 1.387932 1.360500 2.146164 2.554311 2.264952 1.501345 2.211658 1.510446 1.455542 2.063311 2.028190 2.490884 2.292170 1.499282 2.513766 2.579280 2.833866 2.534197 2.272951 3.182615 2.324440 2.331020 2.357377 1.984626 2.681828 2.255981 2.755877 2.579962 2.733825 2.730303 2.827953 2.735325 2.814242 2.959859 2.886264 2.857477 2.894059 2.953648 2.887021 2.785719 2.480401 2.619763 2.622123 2.858548 2.942546 2.886153 2.780135 2.762217 3.010346 2.635283 2.840033 2.802358 2.956607 5.186742 5.359490 5.431080 57.409434 57.407088 57.405187 57.399528 57.401696 57.403900 57.384340 57.400041 57.394197 57.399008 57.382474 105.846572 105.841272 105.841308 6.469388719036D+02 PT935.100S Thu May 4 11:02:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C H H H H H H H H H H -0.234221 -0.228426 -0.195487 0.393396 0.206771 0.374958 -0.519511 -0.385736 -0.399789 -0.256626 -0.263080 -0.334230 0.104946 -0.687840 0.290504 0.248008 0.260146 0.251258 0.217599 0.219051 0.259820 0.215411 0.233494 0.229586 0.00000 -9.98999 -9.97073 -9.94526 -9.93689 -9.93252 -9.92944 -9.92427 -9.92206 -9.90454 -1.01039 -0.98724 -0.94629 -0.80269 -0.75867 -0.72084 -0.70109 -0.67983 -0.60676 -0.59502 -0.58707 -0.55909 -0.51454 -0.48695 -0.46770 -0.46165 -0.44468 -0.41871 -0.41340 -0.41239 -0.40133 -0.37317 -0.36887 -0.36778 -0.36333 -0.34884 -0.34656 -0.34033 -0.31423 -0.30930 -0.30373 -0.29982 -0.25985 -0.23053 -0.23029 -0.20458 -0.10091 -0.05405 -0.03659 0.03095 0.03761 0.05276 0.07540 0.08500 0.09917 0.10328 0.10689 0.12513 0.14066 0.14300 0.14926 0.15097 0.15735 0.16607 0.17369 0.18160 0.19295 0.20287 0.21353 0.22559 0.23585 0.24733 0.25749 0.25888 0.27390 0.27642 0.28916 0.29120 0.29375 0.30853 0.31183 0.31966 0.34264 0.34331 0.34888 0.35853 0.36308 0.36391 0.37506 0.38570 0.40502 0.40601 0.41499 0.43046 0.43663 0.44130 0.45631 0.47143 0.49376 0.51013 0.51642 0.54460 0.56437 0.57449 0.60996 0.61833 0.65714 0.69218 0.71091 0.72618 0.73811 0.76728 0.79101 0.81227 0.82507 0.83346 0.85357 0.87102 0.88065 0.92111 0.93297 0.95295 0.95833 0.97990 0.99581 1.02914 1.06047 1.07046 1.07223 1.10060 1.12465 1.13652 1.15328 1.19438 1.24390 1.26707 1.31348 1.37257 1.43588 1.65768 1.72798 1.80105 22.23375 22.42406 22.48325 22.49320 22.53140 22.56446 22.61437 22.62968 22.70217 22.70672 22.76316 41.50433 41.55416 41.55577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82054 -18.81038 -18.75647 -10.03050 -9.99218 -9.98999 -9.97073 -9.94526 -9.93689 -9.93252 -9.92944 -9.92427 -9.92206 -9.90454 -1.01039 -0.98724 -0.94629 -0.80269 -0.75867 -0.72084 -0.70109 -0.67983 -0.60676 -0.59502 -0.58707 -0.55909 -0.51454 -0.48695 -0.46770 -0.46165 -0.44468 -0.41871 -0.41340 -0.41239 -0.40133 -0.37317 -0.36887 -0.36778 -0.36333 -0.34884 -0.34656 -0.34033 -0.31423 -0.30930 -0.30373 -0.29982 -0.25985 -0.23053 -0.23029 -0.20458 -0.10091 -0.05405 -0.03659 0.03095 0.03761 0.05276 0.07540 0.08500 0.09917 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85932 0.94664 0.90794 1.04650 1.08590 1.29386 0.25291 0.26289 0.46581 1.13240 0.85925 0.95354 0.90166 1.01257 1.17838 1.22537 0.18165 0.35197 0.45991 1.13254 0.85912 0.98007 0.85321 1.19418 1.15149 1.02588 0.34644 0.28364 0.37068 1.17425 0.81398 0.74982 0.41287 0.91829 0.90136 0.82714 -0.11786 -0.29213 0.23062 1.17443 0.81372 0.77061 0.37606 0.87606 0.85546 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O O O C C C C C C C C C C C H H H H H H H H H H -0.254108 -0.256702 -0.197255 0.381656 0.190477 0.362103 -0.489129 -0.370513 -0.388021 -0.252250 -0.244864 -0.310792 0.117861 -0.683341 0.283674 0.240540 0.258140 0.244623 0.217605 0.217666 0.251938 0.213116 0.233863 0.233713 0.00000 1.59115411e+00 -1.22746026e+00 -4.99216463e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0443 -3.1199 -0.1269 5.1094 -80.1588 -79.4023 -83.5342 22.0875 -0.5659 -0.4651 0.8729 1.6295 -2.5024 22.0875 -0.5659 -0.4651 43.7325 -37.3597 20.5253 26.0821 -30.0063 4.6909 -5.0339 6.1899 5.7903 -0.8121 -3652.6394 -855.7870 -106.0461 249.1098 50.5375 28.8664 4.0820 60.1899 3.5223 -811.5285 -642.5023 -177.9642 -6.2199 18.0107 -26.4463 0 -650.0195028 8.23E-9 2.31E-4 0.6490168,1.211483,-1.8604998,16.4215211,-0.4207478,-0.3457614 C01 [X(C11H10O3)] 1.5911541 -1.2274603 -0.0499216 @ 0.000217015 0.000009374 -0.000074686 -0.000709675 0.000058104 0.000034012 -0.000462530 0.000607272 0.000035764 -0.000408961 -0.000303024 0.000014010 0.000352181 -0.000008436 -0.000031098 -0.000178977 0.000123246 0.000079931 -0.000168113 0.000208081 -0.000036504 0.000233984 0.000130582 -0.000029878 -0.000018887 -0.000216142 0.000018841 0.000262844 0.000017300 0.000022049 0.000033090 -0.000257742 -0.000074243 -0.000182525 0.000080513 0.000026738 0.001151862 -0.000674902 -0.000100105 0.000078039 -0.000124765 0.000045904 0.000053550 -0.000001381 0.000026619 -0.000041714 -0.000044312 0.000003236 0.000034846 0.000035875 -0.000003936 -0.000010347 -0.000044856 -0.000014178 -0.000052004 0.000119141 -0.000017216 -0.000072570 0.000067877 0.000078262 -0.000030557 0.000080074 -0.000010616 0.000002996 0.000078354 -0.000009266 -0.000034847 0.000047334 0.000041184 -0.000048700 0.000012435 -0.000024822 180.11589999999995 AuxInfo=1/0/N:14,11,8,10,9,12,7,4,6,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s2s4;s1;s5s6;s4;s6s8;s4;s1;s10;s2s3s12;s11;s7;s8;s9;s10;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035703 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,11,8,10,9,12,7,4,6,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s2s4;s1;s5s6;s4;s6s8;s4;s1;s10;s2s3s12;s11;s7;s8;s9;s10;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4723.inp" -scrdir="/scratch/" chk=000035703-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001191 0.000233 0.016943 0.005924 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.631840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.7815376881 160 376 160 50 50 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,11,8,10,9,12,7,4,6,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s2s4;s1;s5s6;s4;s6s8;s4;s1;s10;s2s3s12;s11;s7;s8;s9;s10;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868821 0.000000 7.180841 2.312390 0.000000 4.230340 2.459042 4.151910 0.000000 3.734368 1.396435 3.595644 1.426640 0.000000 1.391969 3.681754 5.978132 2.842088 2.426262 0.000000 2.480591 2.389336 4.700618 2.482020 1.409760 1.413906 0.000000 3.669427 3.737079 5.575570 1.426939 2.444470 2.443635 2.843932 0.000000 2.378820 4.211450 6.346711 2.458377 2.815561 1.428363 2.470366 1.396639 0.000000 5.673054 2.827282 3.659839 1.443218 2.459645 4.283588 3.772744 2.535896 3.803121 0.000000 1.483066 5.123398 7.356823 5.166090 4.302232 2.468277 2.893843 4.909871 3.747450 6.566055 0.000000 6.477407 2.474432 2.434274 2.463133 2.834240 5.101102 4.243141 3.787986 4.920900 1.379941 7.136427 0.000000 6.211051 1.471556 1.244053 2.912576 2.507579 4.932604 3.765507 4.338436 5.166471 2.486541 6.574988 1.458997 0.000000 2.414421 6.648029 8.878480 6.540987 5.787463 3.725909 4.388057 6.082992 4.780183 7.968358 1.525010 8.617943 8.097237 0.000000 2.803983 2.574208 4.746398 3.453943 2.155646 2.208680 1.092175 3.935465 3.478392 4.615281 2.619061 4.834957 4.045549 4.134916 0.000000 4.540559 4.631217 6.231876 2.180762 3.438189 3.439168 3.939788 1.095860 2.162536 2.779187 5.874040 4.151135 4.990258 6.941697 5.031236 0.000000 2.554164 5.303665 7.432779 3.459748 3.908247 2.172569 3.445488 2.181107 1.093216 4.711333 4.035487 5.912687 6.242988 4.754948 4.369115 2.519625 0.000000 6.293797 3.923734 4.571025 2.192310 3.449881 4.938579 4.665020 2.779707 4.168168 1.096543 7.334378 2.147252 3.476503 8.664309 5.587287 2.572530 4.903301 0.000000 2.120865 4.836519 6.984065 5.166545 4.177145 2.746065 2.830069 5.092870 4.073565 6.502428 1.108411 6.951465 6.284125 2.189842 2.367651 6.097294 4.497942 7.332470 0.000000 2.121143 4.845296 6.993381 5.177330 4.186561 2.752415 2.837308 5.102828 4.081340 6.514213 1.108325 6.963005 6.294175 2.190127 2.371867 6.107568 4.504162 7.344693 1.803425 0.000000 7.559289 3.451412 2.702743 3.466462 3.926262 6.177861 5.334520 4.698461 5.915043 2.167922 8.228164 1.092649 2.168504 9.710587 5.898244 4.888896 6.864459 2.505417 8.028139 8.040043 0.000000 3.386978 7.119867 9.253028 7.333017 6.429904 4.596698 5.021747 7.014944 5.764867 8.730776 2.166981 9.257067 8.590045 1.104856 4.547041 7.924682 5.821993 9.498307 2.538865 2.534729 10.344955 0.000000 2.664606 7.107797 9.359170 6.795216 6.165662 3.993547 4.810379 6.210008 4.873388 8.225768 2.175921 8.956454 8.527264 1.103138 4.681765 6.989786 4.702315 8.853537 3.106307 2.536680 10.042256 1.791497 0.000000 2.670391 7.102326 9.351915 6.791246 6.161547 3.994024 4.808018 6.208080 4.873908 8.220422 2.176382 8.950009 8.520711 1.103125 4.679139 6.987998 4.705241 8.848383 2.532617 3.106857 10.035263 1.791470 1.789075 0.000000 C11H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,11,8,10,9,12,7,4,6,5,13,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s2s4;s1;s5s6;s4;s6s8;s4;s1;s10;s2s3s12;s11;s7;s8;s9;s10;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5836294 0.3544596 0.2907165 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= 5460 NPrTT= 28290 LenC2= 4959 LenP2D= 17004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.72D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.766916587800 -649.824933081316 -0.058016493515 -649.822638558964 0.002294522351 -649.633229960908 0.189408598056 -650.008853903348 -0.375623942440 -650.014244300041 -0.005390396693 -650.019094665909 -0.004850365868 -650.019435810951 -0.000341145041 -650.019484615106 -0.000048804155 -650.019487165990 -0.000002550885 -650.019483933938 0.000003232053 -650.019483600506 0.000000333432 -650.019484054641 -0.000000454135 -650.019484068058 -0.000000013418 -650.019484086073 -0.000000018014 -650.019484089627 -0.000000003555 -650.019484089667 -0.000000000040 -650.019484089666 0.000000000001 -650.019484090 18 6.469389986866e+02 -3.152471246290e+03 1.037731225826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 4160749568 MDV= 4077698027 LenX= 4077698027 LenY= 4077671986 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047443. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 7.82D+02 2.40D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 2.14D+02 3.12D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 1.10D+00 1.10D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 7.46D-04 3.34D-03. 55 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 9.33D-08 3.10D-05. 12 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 1.38D-11 3.67D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.72D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.435 12.340 136.439 -0.132 0.066 59.916 472.657 78.214 303.812 -0.477 0.163 90.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681.600S Thu May 4 11:03:46 2017 -18.82054 -18.81038 -18.75647 -10.03050 -9.99218 -9.98998 -9.97073 -9.94526 -9.93689 -9.93251 -9.92944 -9.92426 -9.92206 -9.90454 -1.01039 -0.98724 -0.94629 -0.80269 -0.75867 -0.72083 -0.70108 -0.67983 -0.60676 -0.59502 -0.58707 -0.55909 -0.51454 -0.48694 -0.46769 -0.46165 -0.44468 -0.41871 -0.41340 -0.41239 -0.40133 -0.37317 -0.36887 -0.36778 -0.36333 -0.34884 -0.34656 -0.34033 -0.31423 -0.30930 -0.30373 -0.29982 -0.25985 -0.23053 -0.23029 -0.20458 -0.10091 -0.05405 -0.03659 0.03095 0.03761 0.05276 0.07541 0.08500 0.09917 0.10328 0.10690 0.12513 0.14066 0.14301 0.14927 0.15097 0.15736 0.16607 0.17369 0.18160 0.19295 0.20287 0.21353 0.22559 0.23586 0.24734 0.25750 0.25888 0.27391 0.27644 0.28916 0.29120 0.29376 0.30854 0.31183 0.31968 0.34264 0.34331 0.34892 0.35853 0.36309 0.36391 0.37507 0.38570 0.40503 0.40602 0.41499 0.43046 0.43663 0.44130 0.45632 0.47144 0.49377 0.51012 0.51643 0.54460 0.56437 0.57450 0.60995 0.61833 0.65714 0.69219 0.71090 0.72618 0.73811 0.76728 0.79101 0.81228 0.82507 0.83346 0.85356 0.87101 0.88064 0.92111 0.93296 0.95296 0.95833 0.97989 0.99581 1.02914 1.06047 1.07046 1.07223 1.10058 1.12466 1.13653 1.15328 1.19437 1.24390 1.26707 1.31349 1.37257 1.43589 1.65769 1.72799 1.80105 22.23375 22.42406 22.48325 22.49320 22.53140 22.56446 22.61437 22.62969 22.70218 22.70672 22.76317 41.50433 41.55416 41.55577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C H H H H H H H H H H -0.254100 -0.256712 -0.197264 0.381697 0.190470 0.362040 -0.489098 -0.370510 -0.388003 -0.252264 -0.244915 -0.310785 0.117886 -0.683323 0.283678 0.240537 0.258126 0.244613 0.217624 0.217681 0.251938 0.213115 0.233858 0.233709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.254100 -0.256712 -0.197264 0.381697 0.190470 0.362040 -0.205420 -0.129973 -0.129876 -0.007651 0.190390 -0.058847 0.117886 -0.002640 0.00000 1.55426896e+00 1.27483414e+00 5.73596113e-03 2.27434810e+02 1.23404285e+01 1.36438947e+02 -1.31743613e-01 6.61723675e-02 5.99156367e+01 -6.4551 0.0007 0.0008 0.0009 6.4759 8.6543 56.8859 92.0456 111.9100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.8832 92.0456 111.9092 116.6408 137.6725 242.0389 253.1883 260.3963 277.1891 297.5461 406.1665 418.2197 437.9695 456.6328 478.9191 526.7180 599.3649 622.8722 666.3940 685.2907 710.7965 745.3618 769.6219 807.6887 823.3849 830.5386 845.9621 862.3297 881.3015 956.0972 970.8093 985.5291 1029.7071 1034.5883 1100.3255 1118.3304 1134.8352 1155.8686 1185.6041 1244.2649 1252.8376 1265.9871 1276.5483 1367.3042 1386.4331 1399.1652 1404.2233 1435.6443 1462.4082 1475.7968 1486.0374 1500.9514 1545.5986 1608.0907 1621.7584 1695.3795 2968.2284 2999.7072 3029.9121 3097.3497 3108.3943 3133.6516 3139.1155 3178.0973 3185.4260 3187.9312 3.7232 3.8165 4.0582 2.6486 3.5363 1.2285 6.8754 4.9244 4.6763 4.4201 6.0657 3.6968 7.5577 2.8771 5.2540 5.2773 9.0479 4.4778 3.0349 5.8049 7.9008 3.4348 6.4934 1.4244 1.1641 4.8851 1.5888 1.5355 3.8609 1.3208 3.3497 1.3362 2.5830 3.3000 2.0709 2.2168 1.4393 1.3665 1.6779 1.7958 2.2843 1.1387 1.7882 1.3508 4.3020 1.6619 1.5264 5.6802 1.0394 1.1177 1.1647 2.4362 8.6959 6.9526 7.0654 10.8374 1.0555 1.0364 1.1079 1.0989 1.1016 1.0907 1.0898 1.0956 1.0917 1.0952 0.0071 0.0191 0.0299 0.0212 0.0395 0.0424 0.2597 0.1967 0.2117 0.2306 0.5896 0.3810 0.8541 0.3535 0.7100 0.8626 1.9150 1.0236 0.7941 1.6062 2.3519 1.1243 2.2661 0.5475 0.4650 1.9854 0.6699 0.6728 1.7668 0.7114 1.8600 0.7646 1.6136 2.0811 1.4772 1.6335 1.0921 1.0757 1.3896 1.6380 2.1125 1.0753 1.7168 1.4878 4.8721 1.9169 1.7734 6.8977 1.3097 1.4343 1.5154 3.2336 12.2393 10.5930 10.9486 18.3531 5.4791 5.4945 5.9925 6.2114 6.2710 6.3105 6.3274 6.5199 6.5266 6.5581 2.5348 5.0084 2.8084 1.9321 0.0518 0.1172 0.2705 0.4338 5.6672 0.6585 0.0654 0.4884 2.1014 6.7238 16.2730 11.6492 8.2684 5.5545 3.6768 4.8221 19.2572 4.1915 11.2703 0.4049 17.6552 23.1605 85.4005 37.7755 20.3557 0.1173 67.4269 0.3422 40.4005 78.2382 113.5196 18.4780 5.0696 9.4096 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