Gaussian 09 GINC-KIMIK2070 CBGUSER 000072794 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:14,15,16,17,8,9,10,11,4,5,6,7,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s1s2s6;s1s3s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32634.inp" -scrdir="/scratch/" chk=000072794.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072794 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 17 12 13 12 13 5 6 8 7 9 10 12 11 13 14 18 15 19 16 20 17 21 16 22 17 23 24 25 1.3593 1.3591 1.224 1.2241 1.4693 1.4035 1.4063 1.4036 1.4063 1.4007 1.4756 1.4007 1.4754 1.3979 1.0882 1.398 1.0881 1.3917 1.0868 1.3916 1.0869 1.3916 1.0863 1.3916 1.0862 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 5 5 6 4 4 7 4 4 10 5 5 11 4 4 14 5 5 15 6 6 16 7 7 17 1 1 2 1 1 3 8 8 16 9 9 17 10 10 14 11 11 15 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 6 8 8 7 9 9 10 12 12 11 13 13 14 18 18 15 19 19 16 20 20 17 21 21 2 6 6 3 7 7 16 22 22 17 23 23 14 24 24 15 25 25 122.2123 120.8209 121.7051 117.4733 120.8163 121.708 117.475 121.556 121.1692 117.2047 121.5529 121.1516 117.2266 121.216 120.6649 118.1169 121.2175 120.6596 118.1206 119.765 120.9319 119.3028 119.7649 120.9252 119.3095 123.2224 115.5192 120.5306 123.228 115.5056 120.534 120.1764 119.8548 119.9688 120.1641 119.8566 119.9792 119.8026 120.0986 120.0988 119.8149 120.1023 120.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 13 13 12 12 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 2 6 3 7 7 9 7 9 10 12 10 12 14 18 14 18 11 13 11 13 15 19 15 19 16 20 16 20 1 2 1 2 17 21 17 21 1 3 1 3 16 22 16 22 17 23 17 23 14 24 14 24 15 25 15 25 10 24 10 24 11 25 11 25 150.1704 -39.5778 150.024 -39.7546 -40.5591 139.1296 139.1269 -41.1844 -179.0808 -2.2118 1.2202 178.0893 179.7182 -0.8234 -0.5857 178.8728 -179.0918 -2.1943 1.2066 178.1041 179.7287 -0.8278 -0.5726 178.8709 -1.1496 179.0808 -178.1375 2.0929 65.4153 -124.0495 -117.5844 52.9508 -1.1379 179.0916 -178.152 2.0775 65.4835 -124.0105 -117.4896 53.0164 -0.1179 179.9305 -179.5898 0.4587 -0.1286 179.9187 -179.5858 0.4615 0.4045 -179.6407 -179.8221 0.1327 0.3958 -179.6524 -179.8299 0.1219 0.2156 -179.7392 -179.833 0.2123 0.2239 -179.7279 -179.8235 0.2247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6525 LenP2D= 22512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.61D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.01607 0.01691 0.01813 0.01904 0.01927 0.02059 0.02088 0.02089 0.02133 0.02136 0.02137 0.02157 0.02175 0.02177 0.02192 0.02199 0.02244 0.02283 0.02476 0.03919 0.05455 0.15719 0.15988 0.15994 0.16000 0.16000 0.16001 0.16007 0.16042 0.17178 0.21332 0.21993 0.21999 0.22564 0.22760 0.23271 0.23644 0.24615 0.24881 0.24977 0.25724 0.27819 0.33294 0.34895 0.35029 0.35162 0.35179 0.35246 0.35256 0.35290 0.35295 0.35753 0.37453 0.40582 0.41431 0.41529 0.42175 0.44576 0.44717 0.45754 0.46013 0.46172 0.46691 0.46845 0.49043 0.52708 0.89060 0.93637 RFO step: Lambda=-1.72242042D-06. 1 2 3 0.00141032 0.00000304 0.00000000 0.00000743 0.00000683 0.00000683 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 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.70699 2.70693 2.34478 2.34475 2.81861 2.69732 2.68982 2.69719 2.68981 2.68432 2.82206 2.68432 2.82182 2.66095 2.06864 2.66097 2.06863 2.65854 2.06814 2.65855 2.06816 2.67294 2.06941 2.67294 2.06940 2.06837 2.06837 2.26866 2.15958 2.07020 2.05219 2.15947 2.07038 2.05215 2.10242 2.17350 2.00658 2.10252 2.17313 2.00684 2.12508 2.07579 2.08195 2.12508 2.07576 2.08196 2.10871 2.06586 2.10861 2.10868 2.06591 2.10859 2.04367 2.05120 2.17822 2.04332 2.05038 2.17786 2.09514 2.08947 2.09858 2.09515 2.08947 2.09857 2.08165 2.09692 2.10461 2.08163 2.09694 2.10461 2.75050 -0.53586 2.75472 -0.54224 -0.72392 2.47135 2.47192 -0.61600 -3.04031 0.05931 0.04755 -3.13601 3.07720 -0.09404 -0.01350 3.09844 -3.04137 0.05838 0.04707 -3.13638 3.07794 -0.09357 -0.01328 3.09839 -0.04931 3.09472 3.13042 -0.00873 0.83638 -2.46226 -2.34512 0.63943 -0.04878 3.09486 3.13085 -0.00869 0.83964 -2.47051 -2.34175 0.63129 -0.01989 3.12196 -3.13173 0.01012 -0.01986 3.12182 -3.13143 0.01025 0.01507 -3.12240 -3.12902 0.01669 0.01480 -3.12267 -3.12889 0.01683 0.01920 -3.12653 -3.12266 0.01480 0.01919 -3.12655 -3.12250 0.01495 0.00001 0.00016 0.00006 0.00010 -0.00008 0.00002 -0.00001 0.00007 -0.00002 -0.00010 -0.00006 -0.00013 0.00006 -0.00001 0.00002 -0.00002 0.00002 0.00006 0.00002 0.00006 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00009 -0.00006 -0.00003 0.00005 -0.00006 0.00001 0.00003 -0.00010 0.00007 0.00001 -0.00008 0.00006 0.00002 -0.00005 0.00004 -0.00002 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00000 -0.00005 0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00010 -0.00017 -0.00016 0.00012 -0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00007 -0.00004 -0.00007 0.00004 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00005 0.00003 0.00012 -0.00017 0.00009 -0.00020 -0.00001 0.00000 0.00001 0.00001 -0.00010 0.00019 -0.00012 0.00017 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00074 0.00085 -0.00016 -0.00015 -0.00001 -0.00025 -0.00012 -0.00014 -0.00013 0.00001 -0.00013 0.00000 0.00006 0.00010 0.00000 0.00008 0.00000 -0.00004 0.00004 -0.00005 0.00003 -0.00006 0.00004 -0.00006 0.00004 0.00005 0.00005 -0.00095 -0.00021 0.00018 0.00001 -0.00015 0.00005 0.00005 0.00004 -0.00028 0.00017 -0.00004 -0.00001 -0.00002 0.00000 -0.00012 0.00011 -0.00001 -0.00010 0.00011 -0.00002 0.00011 -0.00009 0.00000 0.00007 -0.00007 -0.00025 -0.00045 0.00019 0.00008 0.00018 0.00057 -0.00003 0.00006 -0.00004 -0.00003 0.00006 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00066 -0.00283 -0.00411 0.00160 -0.00072 0.00033 -0.00027 0.00078 0.00051 -0.00056 0.00007 -0.00101 0.00002 -0.00036 0.00046 0.00007 0.00158 0.00047 0.00055 -0.00056 -0.00074 -0.00087 0.00025 0.00011 -0.00082 -0.00011 0.00020 0.00091 0.00242 -0.00140 0.00139 -0.00243 -0.00132 -0.00024 -0.00029 0.00079 -0.00016 0.00601 -0.00121 0.00495 -0.00025 -0.00052 0.00014 -0.00013 -0.00030 -0.00041 -0.00015 -0.00027 0.00102 0.00061 0.00030 -0.00011 0.00126 0.00085 0.00016 -0.00025 -0.00050 -0.00008 -0.00022 0.00019 -0.00046 -0.00005 -0.00035 0.00007 -0.00053 -0.00052 0.00027 0.00027 -0.00005 0.00032 0.00005 0.00035 0.00006 -0.00032 0.00014 -0.00032 0.00019 -0.00010 0.00006 -0.00010 0.00006 0.00021 0.00002 0.00021 0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00004 -0.00004 0.00061 0.00029 -0.00022 -0.00005 0.00031 -0.00025 -0.00005 0.00011 -0.00046 0.00035 0.00010 -0.00040 0.00031 -0.00003 -0.00016 0.00021 -0.00003 -0.00016 0.00020 -0.00004 -0.00012 0.00017 -0.00004 -0.00013 0.00017 0.00017 -0.00038 -0.00004 0.00024 -0.00025 0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00004 -0.00003 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00090 -0.00087 0.00007 0.00018 0.00136 0.00117 0.00106 0.00087 -0.00147 -0.00132 -0.00118 -0.00103 0.00062 0.00099 0.00033 0.00070 -0.00128 -0.00114 -0.00109 -0.00096 0.00049 0.00089 0.00030 0.00070 0.00140 -0.00002 0.00128 -0.00013 0.00105 -0.00085 0.00119 -0.00071 0.00131 -0.00004 0.00120 -0.00015 0.00049 0.00063 0.00062 0.00076 0.00033 0.00063 -0.00003 0.00027 0.00032 0.00065 -0.00009 0.00025 -0.00072 -0.00064 0.00073 0.00081 -0.00068 -0.00059 0.00070 0.00079 -0.00013 -0.00022 -0.00044 -0.00052 -0.00013 -0.00021 -0.00047 -0.00055 0.00021 0.00033 0.00011 0.00012 -0.00006 0.00007 -0.00007 0.00021 -0.00007 -0.00031 0.00002 -0.00032 0.00025 0.00001 0.00005 -0.00002 0.00006 0.00017 0.00006 0.00016 0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00031 0.00009 -0.00006 -0.00005 0.00017 -0.00021 -0.00001 0.00016 -0.00071 0.00052 0.00006 -0.00038 0.00028 -0.00003 -0.00029 0.00031 -0.00005 -0.00026 0.00031 -0.00006 -0.00002 0.00008 -0.00004 -0.00006 0.00010 -0.00008 -0.00082 0.00014 0.00031 -0.00005 0.00059 0.00006 0.00002 -0.00007 0.00005 0.00002 -0.00006 -0.00004 -0.00005 0.00009 -0.00001 -0.00007 0.00008 0.00154 -0.00371 -0.00405 0.00178 0.00063 0.00149 0.00079 0.00165 -0.00095 -0.00189 -0.00111 -0.00205 0.00065 0.00062 0.00079 0.00077 0.00031 -0.00067 -0.00055 -0.00153 -0.00025 0.00002 0.00055 0.00082 0.00059 -0.00012 0.00147 0.00076 0.00348 -0.00225 0.00258 -0.00315 0.00000 -0.00027 0.00090 0.00064 0.00034 0.00664 -0.00059 0.00570 0.00008 0.00011 0.00011 0.00014 0.00002 0.00024 -0.00024 -0.00002 0.00030 -0.00003 0.00103 0.00070 0.00059 0.00026 0.00086 0.00053 -0.00063 -0.00030 -0.00066 -0.00033 -0.00059 -0.00026 -0.00082 -0.00049 2.70720 2.70727 2.34489 2.34487 2.81855 2.69739 2.68975 2.69739 2.68975 2.68401 2.82208 2.68400 2.82207 2.66095 2.06869 2.66095 2.06869 2.65871 2.06821 2.65871 2.06821 2.67292 2.06943 2.67292 2.06943 2.06838 2.06838 2.26835 2.15968 2.07015 2.05214 2.15964 2.07018 2.05214 2.10258 2.17279 2.00710 2.10259 2.17275 2.00713 2.12505 2.07550 2.08226 2.12504 2.07551 2.08226 2.10866 2.06584 2.10869 2.10864 2.06585 2.10869 2.04359 2.05039 2.17836 2.04363 2.05033 2.17845 2.09519 2.08948 2.09851 2.09520 2.08948 2.09850 2.08161 2.09687 2.10469 2.08162 2.09687 2.10469 2.75204 -0.53956 2.75066 -0.54047 -0.72329 2.47284 2.47270 -0.61435 -3.04126 0.05742 0.04644 -3.13806 3.07785 -0.09342 -0.01271 3.09921 -3.04106 0.05770 0.04652 -3.13791 3.07769 -0.09355 -0.01273 3.09921 -0.04872 3.09460 3.13189 -0.00797 0.83986 -2.46451 -2.34254 0.63628 -0.04879 3.09459 3.13176 -0.00805 0.83998 -2.46387 -2.34234 0.63699 -0.01982 3.12207 -3.13162 0.01026 -0.01984 3.12207 -3.13167 0.01024 0.01537 -3.12243 -3.12800 0.01739 0.01538 -3.12241 -3.12804 0.01735 0.01856 -3.12683 -3.12332 0.01447 0.01859 -3.12681 -3.12331 0.01447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000059 0.007639 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.690730e-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 R26 R27 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 17 12 13 12 13 5 6 8 7 9 10 12 11 13 14 18 15 19 16 20 17 21 16 22 17 23 24 25 1.4325 1.4324 1.2408 1.2408 1.4915 1.4274 1.4234 1.4273 1.4234 1.4205 1.4934 1.4205 1.4932 1.4081 1.0947 1.4081 1.0947 1.4068 1.0944 1.4068 1.0944 1.4145 1.0951 1.4145 1.0951 1.0945 1.0945 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 5 5 6 4 4 7 4 4 10 5 5 11 4 4 14 5 5 15 6 6 16 7 7 17 1 1 2 1 1 3 8 8 16 9 9 17 10 10 14 11 11 15 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 6 8 8 7 9 9 10 12 12 11 13 13 14 18 18 15 19 19 16 20 20 17 21 21 2 6 6 3 7 7 16 22 22 17 23 23 14 24 24 15 25 25 129.9849 123.735 118.6139 117.5817 123.7283 118.6242 117.5795 120.4598 124.5322 114.9685 120.4658 124.5112 114.9837 121.7579 118.9338 119.2868 121.7583 118.9326 119.2873 120.8204 118.3652 120.8143 120.8183 118.3682 120.8134 117.0938 117.5252 124.8028 117.0734 117.478 124.7821 120.0427 119.7177 120.2397 120.0433 119.7176 120.2391 119.2699 120.1447 120.585 119.2684 120.146 120.5851 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 13 13 12 12 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 12 12 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 2 6 3 7 7 9 7 9 10 12 10 12 14 18 14 18 11 13 11 13 15 19 15 19 16 20 16 20 1 2 1 2 17 21 17 21 1 3 1 3 16 22 16 22 17 23 17 23 14 24 14 24 15 25 15 25 10 24 10 24 11 25 11 157.592 -30.7023 157.8337 -31.0683 -41.4777 141.5979 141.6305 -35.2939 -174.1971 3.3984 2.7246 -179.68 176.3107 -5.3883 -0.7733 177.5277 -174.2574 3.3447 2.6968 -179.7011 176.3532 -5.3611 -0.7611 177.5246 -2.8253 177.3146 179.3598 -0.5004 47.9211 -141.0772 -134.3653 36.6365 -2.7951 177.3223 179.3847 -0.498 48.1079 -141.5499 -134.1722 36.1701 -1.1398 178.875 -179.4349 0.5799 -1.1378 178.8673 -179.4176 0.5875 0.8635 -178.9006 -179.2798 0.9561 0.8479 -178.9157 -179.2724 0.964 1.0998 -179.1372 -178.9151 0.848 1.0993 -179.1382 -178.9059 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:14,15,16,17,8,9,10,11,4,5,6,7,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s1s2s6;s1s3s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 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2.778934 4.424403 1.397986 6.152783 2.408129 5.032869 4.252802 5.801828 0.000000 4.639865 4.258296 5.728847 2.826236 4.295450 2.415439 5.155206 2.417907 5.176864 1.391745 6.528945 3.742111 4.992455 1.391614 6.542285 0.000000 4.638845 5.730021 4.258793 4.295363 2.826150 5.155091 2.415346 5.176800 2.417889 6.528825 1.391621 4.992818 3.741997 6.542091 1.391646 7.121499 0.000000 5.160878 5.559795 5.348529 2.173221 2.751505 3.400500 3.988521 1.088175 2.863180 3.873627 4.970391 4.673216 4.686217 2.138196 4.120208 3.389800 5.022644 0.000000 5.160389 5.349355 5.559354 2.751451 2.173110 3.988448 3.400461 2.863141 1.088098 4.970268 3.873584 4.686534 4.672757 4.119988 2.138281 5.022582 3.389775 2.478746 0.000000 3.623213 2.793365 5.289632 3.433056 4.666758 2.169797 5.078128 3.872776 5.807742 1.086822 6.433097 2.661539 4.505150 3.388992 7.018646 2.144464 7.286930 4.960299 5.947485 0.000000 3.622290 5.290717 2.794477 4.666760 3.433121 5.078076 2.169812 5.807770 3.872890 6.433073 1.086903 4.505533 2.661798 7.018579 3.389153 7.287058 2.144490 5.947678 4.960340 6.978250 0.000000 6.087193 6.018121 6.644584 3.422847 4.665465 3.865044 5.795463 2.155434 5.104706 3.393042 7.017845 5.339076 6.016903 1.086295 6.456736 2.151024 7.299110 2.451531 4.643562 4.284959 7.909949 0.000000 6.086384 6.645761 6.018437 4.665558 3.422890 5.795506 3.865114 5.104848 2.155487 7.017855 3.393043 6.017335 5.338949 6.456709 1.086206 7.299228 2.151090 4.643786 2.451662 7.909896 4.285067 7.000024 0.000000 5.515163 4.976264 6.630595 3.912138 5.381345 3.401653 6.216543 3.402501 6.238045 2.152198 7.598563 4.606790 5.957402 2.152082 7.612540 1.085906 8.207391 4.281646 6.020265 2.468249 8.330600 2.478826 8.343851 0.000000 5.514122 6.631872 4.977042 5.381259 3.912052 6.216454 3.401598 6.237958 3.402425 7.598462 2.152125 5.957798 4.606817 7.612328 2.151941 8.207392 1.085906 6.020275 4.281566 8.330507 2.468334 8.343701 2.478723 9.293283 0.000000 0.7552180 0.4494069 0.3440671 -9.94676 -9.94658 -9.94301 -9.94299 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3.901887 4.865997 4.749212 4.834411 2.165448 3.902435 3.432273 4.854038 0.000000 5.202035 5.732522 5.773727 2.692573 2.175303 3.964259 3.431029 2.672819 1.094674 4.865650 3.901877 4.835199 4.748798 3.902046 2.165465 4.853552 3.432292 2.249750 0.000000 3.818659 2.605591 5.762131 3.450396 4.734046 2.166253 5.276234 3.901413 5.831068 1.094415 6.674948 2.600357 4.860341 3.434467 7.107998 2.180445 7.479370 4.996024 5.851359 0.000000 3.817025 5.758609 2.601582 4.734004 3.450409 5.276082 2.166291 5.831297 3.901412 6.675029 1.094421 4.860226 2.600674 7.108337 3.434459 7.479621 2.180445 5.851721 4.996019 7.258467 0.000000 6.248818 6.155695 7.236864 3.458575 4.676793 3.921096 5.893487 2.170439 4.966013 3.430076 7.048279 5.409662 6.339977 1.095083 6.299274 2.181756 7.231969 2.486489 4.395361 4.347207 7.964894 0.000000 6.247535 7.231602 6.154926 4.676946 3.458583 5.893445 3.921021 4.966232 2.170449 7.047921 3.430063 6.340471 5.409493 6.299237 1.095081 7.231665 2.181749 4.395847 2.486509 7.964413 4.347198 6.769587 0.000000 5.742188 4.963282 7.269470 3.960085 5.448007 3.449370 6.409633 3.439955 6.192781 2.173421 7.777995 4.630698 6.370633 2.184988 7.594679 1.094535 8.300778 4.339156 5.841378 2.517175 8.549117 2.522921 8.261669 0.000000 5.740471 7.264319 4.960664 5.448099 3.960121 6.409510 3.449368 6.193111 3.439977 7.777829 2.173441 6.370781 4.630824 7.594936 2.184991 8.300792 1.094537 5.841963 4.339177 8.548803 2.517194 8.262066 2.522915 9.392609 0.000000 0.7057052 0.4385788 0.3100406 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6485 LenP2D= 22259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.37D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -762.652297456368 -762.381917099162 0.270380357205 -762.819349266056 -0.437432166894 -762.971294773047 -0.151945506991 -762.976243047195 -0.004948274148 -762.981461909244 -0.005218862049 -762.981709717072 -0.000247807828 -762.981744015868 -0.000034298797 -762.981747870155 -0.000003854287 -762.981760399436 -0.000012529281 -762.981759331298 0.000001068139 -762.981760646500 -0.000001315202 -762.981760653004 -0.000000006505 -762.981760694352 -0.000000041348 -762.981760696728 -0.000000002376 -762.981760696775 -0.000000000046 -762.981760696812 -0.000000000038 -762.981760696780 0.000000000033 -762.981760697 18 7.604767224129e+02 -4.024211540365e+03 1.378411133667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.15982491e-04 2.03426334e+00 2.98882866e-04 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000058111 -0.045543038 0.000058887 -0.000543279 -0.022806851 0.025111637 0.000616641 -0.022751363 -0.025019738 0.000357996 0.007700456 -0.005311816 -0.000412212 0.007681538 0.005291878 0.000035491 -0.001789886 -0.003018754 -0.000060562 -0.001618480 0.003098406 -0.002323649 0.010577319 -0.001101746 0.002225709 0.010529642 0.001119909 0.005385602 -0.005252313 0.002714873 -0.005320829 -0.005391771 -0.002793850 0.032178076 0.023899184 0.011420366 -0.032266876 0.023778705 -0.011614591 -0.001998437 0.011244379 -0.003360446 0.002155575 0.011144905 0.003300579 0.013519013 -0.002519368 -0.000777189 -0.013601905 -0.002389285 0.000834433 -0.005277012 0.002606106 -0.000832200 0.005293778 0.002657727 0.000847297 -0.000192307 -0.005365554 0.003034991 0.000210812 -0.005314016 -0.003020305 0.002250686 0.005022194 -0.002416401 -0.002285486 0.005064666 0.002431522 0.006124746 -0.000572492 -0.000592044 -0.006129680 -0.000592404 0.000594303 0.045543038 0.011177573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.001987851071 -763.002047439187 -0.000059588116 -763.002029451129 0.000017988058 -763.002049848549 -0.000020397419 -763.002050608301 -0.000000759752 -763.002050704250 -0.000000095949 -763.002050709909 -0.000000005659 -763.002050710439 -0.000000000530 -763.002050710459 -0.000000000020 -763.002050710479 -0.000000000020 -763.002050710488 -0.000000000008 -763.002050710 11 7.593647715673e+02 -3.969499124747e+03 1.351845151631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.824976 -18.783124 -18.783100 -10.055952 -10.055916 -9.958541 -9.958394 -9.955204 -9.955162 -9.938602 -9.938594 -9.938039 -9.938013 -9.936923 -9.936906 -9.935680 -9.935669 -1.035304 -0.993376 -0.943699 -0.827338 -0.805082 -0.740050 -0.724199 -0.721947 -0.688902 -0.635750 -0.617365 -0.595837 -0.572252 -0.559239 -0.535531 -0.494279 -0.476564 -0.457143 -0.447365 -0.439425 -0.427901 -0.416532 -0.406925 -0.406199 -0.406152 -0.382057 -0.381492 -0.368160 -0.358783 -0.355231 -0.345481 -0.332293 -0.331163 -0.315480 -0.283503 -0.281035 -0.270055 -0.262376 -0.252194 -0.237594 -0.235519 -0.107389 -0.106387 -0.082231 -0.056231 -0.034182 -0.031488 0.052705 0.054881 0.077710 0.078175 0.095568 0.109946 0.115372 0.115849 0.123161 0.133041 0.150628 0.158625 0.173737 0.175234 0.182516 0.188997 0.195090 0.201101 0.218477 0.227337 0.228056 0.242731 0.252780 0.255505 0.257941 0.263103 0.284769 0.286874 0.291319 0.298749 0.300611 0.321903 0.337327 0.339794 0.343280 0.347135 0.350680 0.352977 0.359238 0.362252 0.372613 0.378561 0.386835 0.394069 0.399525 0.400205 0.416735 0.421239 0.427372 0.433403 0.441231 0.441633 0.449751 0.481174 0.486000 0.491494 0.527741 0.532927 0.551996 0.554099 0.582463 0.590787 0.592929 0.604057 0.611334 0.623673 0.650107 0.664213 0.680011 0.689489 0.697139 0.727173 0.767410 0.802931 0.804233 0.815429 0.831774 0.833160 0.894900 0.897636 0.909328 0.918067 0.925943 0.955649 0.958653 0.966959 0.975402 0.983397 0.986488 1.021151 1.091602 1.111979 1.119173 1.165918 1.169019 1.178333 1.206403 1.219202 1.273705 1.299591 1.448564 1.464394 1.562799 1.683051 1.741218 22.215442 22.414931 22.458990 22.488165 22.526182 22.543259 22.549899 22.584408 22.639151 22.648850 22.669933 22.694517 22.754020 22.755375 41.461657 41.526076 41.545923 29.114120 29.116403 29.116400 15.955783 15.956549 15.954175 15.953117 15.952845 15.953084 15.954928 15.955809 15.954023 15.954249 15.953803 15.954372 15.955501 15.955646 2.506668 2.657217 2.868245 1.511297 1.522618 1.587532 1.624587 1.717316 1.684110 2.026858 1.639360 1.463158 1.623511 1.506441 1.303879 1.428699 1.463049 1.385370 1.321574 1.427024 1.433330 1.783986 1.523260 1.699862 1.681664 2.156455 1.591481 1.182668 1.423029 1.362549 1.407398 1.472677 1.525072 2.039313 2.401327 1.225770 2.089793 1.351359 1.636445 1.295936 2.419693 1.951774 1.717163 1.482906 1.595888 1.686269 2.097033 2.939394 1.733812 1.539344 1.422837 1.687127 1.193006 1.132239 1.266939 1.316572 1.415795 1.488167 2.322565 1.307697 1.721351 1.133159 1.056955 1.493931 1.203194 1.007019 1.452661 1.474813 1.571852 1.763994 1.876739 1.303924 1.413987 1.572392 2.101487 1.966878 1.438304 1.464882 1.577962 1.691347 1.597135 1.998405 1.783029 1.630037 2.002670 1.696810 1.664492 1.703000 1.984493 1.935146 1.836105 1.820033 1.795634 2.051628 1.992513 2.189165 1.652875 2.035647 2.266540 2.459956 1.938605 2.136477 2.362770 2.006211 1.902024 2.096453 3.080484 2.047676 3.093532 1.891538 2.994942 3.093858 1.811518 2.364431 2.707843 2.315470 2.465940 2.340470 2.527590 2.630514 2.583174 2.327381 2.472679 2.442769 2.647461 2.903373 2.831464 2.847642 2.914088 2.707051 2.949103 2.806179 2.728332 3.020890 2.732919 2.917417 2.874509 2.991864 2.601712 2.628519 2.838533 3.287905 2.708199 3.037265 2.955732 2.683429 2.763393 2.877805 2.924112 4.982174 5.190278 5.430615 57.413347 57.405752 57.403117 57.400945 57.404692 57.404011 57.403518 57.405402 57.398929 57.395689 57.404455 57.395541 57.388447 57.377694 105.852530 105.843295 105.838610 7.593647715673D+02 PT1594.300S Wed Jun 7 13:02:50 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 25 O O O C C C C C C C C C C C C C C H H H H H H H H -0.158409 -0.154528 -0.154483 0.300855 0.300662 0.062037 0.062498 -0.407065 -0.407128 -0.373370 -0.373347 0.093235 0.092821 -0.233163 -0.233318 -0.227041 -0.226915 0.258400 0.258422 0.270575 0.270506 0.242278 0.242331 0.247082 0.247064 0.00000 -9.95854 -9.95839 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13240 0.85926 0.95242 0.88171 1.06159 1.21422 1.14792 0.24287 0.41568 0.33193 1.13256 0.85909 0.98173 0.86231 1.14236 1.19379 1.02961 0.36326 0.33752 0.26981 1.13256 0.85909 0.98172 0.86217 1.14187 1.19398 1.02999 0.36282 0.33725 0.27059 1.17435 0.81378 0.75078 0.48122 0.90359 0.91048 0.78673 -0.14373 -0.14660 0.17026 1.17435 0.81378 0.75079 0.48107 0.90359 0.91047 0.78676 -0.14377 -0.14677 0.16999 1.17431 0.81386 0.75043 0.48519 0.92569 0.87603 0.81612 -0.06173 -0.05829 0.18827 1.17431 0.81386 0.75045 0.48516 0.92564 0.87622 0.81603 -0.06129 -0.05836 0.18828 1.17438 0.81398 0.75230 0.56325 0.93036 0.90526 0.77933 0.08469 0.16763 0.22062 1.17438 0.81398 0.75230 0.56327 0.93033 0.90521 0.77942 0.08469 0.16772 0.22053 1.17441 0.81398 0.75660 0.56690 0.91292 0.92791 0.76272 0.08096 0.15260 0.20777 1.17441 0.81398 0.75660 0.56695 0.91286 0.92790 0.76275 0.08122 0.15267 0.20762 1.17462 0.81380 0.80100 0.31834 0.77043 0.88041 0.78947 0.11498 0.14993 0.08711 1.17462 0.81380 0.80102 0.31872 0.77062 0.88083 0.78892 0.11401 0.14951 0.08789 1.17443 0.81411 0.75750 0.53696 0.92108 0.91678 0.76287 0.00963 0.12262 0.21845 1.17443 0.81411 0.75751 0.53697 0.92108 0.91670 0.76293 0.00966 0.12261 0.21842 1.17441 0.81414 0.75641 0.53781 0.94708 0.89206 0.76737 0.14177 -0.00527 0.20230 1.17441 0.81414 0.75641 0.53782 0.94707 0.89200 0.76744 0.14176 -0.00525 0.20220 0.51551 0.22844 0.51551 0.22846 0.51098 0.21466 0.51095 0.21455 0.51475 0.24616 0.51475 0.24616 0.51410 0.24161 0.51409 0.24160 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C H H H H H H H H -0.240018 -0.172046 -0.172044 0.299143 0.299749 0.090104 0.089693 -0.391801 -0.391836 -0.356767 -0.356957 0.099916 0.100075 -0.234428 -0.234405 -0.228085 -0.228007 0.256049 0.256029 0.274357 0.274503 0.239086 0.239087 0.244293 0.244310 0.00000 2.57049469e-03 2.72933064e+00 -2.43309505e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0065 6.9373 -0.0062 6.9373 -76.5790 -102.6654 -106.4354 -0.0256 -8.2196 0.0142 18.6476 -7.4388 -11.2088 -0.0256 -8.2196 0.0142 0.0592 77.5309 -0.0189 0.1174 25.9453 0.0629 -0.0150 17.8027 0.0109 3.9296 -2338.4609 -1618.4030 -408.2189 -0.4457 -70.6309 -0.6032 -0.1167 -43.2656 0.0428 -684.5854 -594.6671 -372.0244 -0.0500 -89.0100 -0.1592 0 -763.0020507 3.404E-9 1.357E-4 13.8640523,-5.5306011,-8.3334511,-0.019003,-6.1110725,0.010584 C01 [X(C14H8O3)] 0.0025705 2.7293306 -0.0024331 @ 0.000316205 0.000007401 -0.000101268 0.000162296 -0.000150201 -0.000125024 0.000133244 0.000028922 -0.000250328 -0.000169383 -0.000015880 -0.000001829 0.000132840 -0.000003714 -0.000015084 0.000329082 -0.000172982 -0.000201649 -0.000136905 0.000069900 -0.000027245 0.000062554 0.000022798 0.000044651 -0.000029270 0.000031747 -0.000000040 -0.000147303 -0.000018213 -0.000024852 0.000120761 -0.000021310 -0.000036071 -0.000376079 0.000378916 0.000430148 -0.000455914 -0.000180640 0.000290222 -0.000017415 -0.000046761 0.000011138 0.000033038 -0.000044562 -0.000018877 0.000044958 0.000090826 -0.000038183 -0.000018379 0.000074203 0.000060678 -0.000046458 -0.000006344 0.000013664 0.000040436 -0.000000166 -0.000010783 0.000004578 -0.000012637 0.000008870 0.000014438 -0.000012748 -0.000005799 0.000004476 0.000002967 0.000003988 -0.000003384 0.000008917 -0.000012690 -0.000002067 -0.000011964 -0.000017734 0.000003651 -0.000018474 0.000024095 216.1479999999999 AuxInfo=1/0/N:14,15,16,17,8,9,10,11,4,5,6,7,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s1s2s6;s1s3s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000072794 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:14,15,16,17,8,9,10,11,4,5,6,7,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s1s2s6;s1s3s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29403.inp" -scrdir="/scratch/" chk=000072794-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 000072794 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000440 0.000135 0.011621 0.002646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.640479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.2871511190 186 440 186 58 58 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:14,15,16,17,8,9,10,11,4,5,6,7,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s1s2s6;s1s3s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282682 0.000000 2.282397 4.562129 0.000000 3.127717 3.653646 4.199682 0.000000 3.127407 4.197027 3.654789 1.491546 0.000000 2.501877 2.425889 4.206377 1.427363 2.574246 0.000000 2.501116 4.203851 2.425535 2.574101 1.427290 3.189531 0.000000 4.478923 4.818069 5.359717 1.423392 2.506838 2.438198 3.753908 0.000000 4.478231 5.355820 4.818600 2.506969 1.423389 3.753996 2.438105 2.953903 0.000000 3.626234 2.904699 5.382268 2.472001 3.862007 1.420480 4.586264 2.807369 4.895255 0.000000 3.624719 5.378387 2.902335 3.861993 2.472011 4.586142 1.420481 4.895463 2.807362 5.989574 0.000000 1.432478 1.240803 3.630993 2.585378 3.103125 1.493372 3.118035 3.848589 4.378455 2.457399 4.404986 0.000000 1.432448 3.630666 1.240789 3.102356 2.584951 3.117583 1.493244 4.377726 3.848245 4.404903 2.457499 2.596345 0.000000 5.181192 5.081365 6.303125 2.473595 3.816356 2.826276 4.985653 1.408112 4.318474 2.434279 6.219628 4.315026 5.355488 0.000000 5.179976 6.298317 5.080648 3.816481 2.473608 4.985631 2.826203 4.318657 1.408125 6.219380 2.434266 5.355990 4.314855 5.701034 0.000000 4.841434 4.290447 6.322540 2.865567 4.353856 2.458596 5.331454 2.444945 5.133273 1.406837 6.690468 3.774321 5.375309 1.414458 6.528777 0.000000 4.839899 6.317761 4.288513 4.353940 2.865601 5.331366 2.458574 5.133546 2.444966 6.690332 1.406841 5.375558 3.774345 6.528977 1.414460 7.208375 0.000000 5.202526 5.772650 5.736330 2.175320 2.692402 3.431130 3.964151 1.094675 2.672892 3.901888 4.865997 4.749212 4.834411 2.165448 3.902435 3.432273 4.854039 0.000000 5.202036 5.732522 5.773728 2.692573 2.175304 3.964259 3.431030 2.672819 1.094674 4.865650 3.901877 4.835200 4.748798 3.902047 2.165464 4.853553 3.432292 2.249751 0.000000 3.818660 2.605591 5.762131 3.450397 4.734046 2.166253 5.276235 3.901414 5.831068 1.094415 6.674948 2.600357 4.860342 3.434467 7.107998 2.180445 7.479371 4.996024 5.851360 0.000000 3.817025 5.758608 2.601582 4.734003 3.450408 5.276082 2.166290 5.831296 3.901411 6.675028 1.094421 4.860226 2.600673 7.108337 3.434458 7.479621 2.180444 5.851721 4.996018 7.258467 0.000000 6.248819 6.155694 7.236863 3.458575 4.676792 3.921095 5.893487 2.170439 4.966013 3.430077 7.048279 5.409662 6.339978 1.095082 6.299274 2.181756 7.231969 2.486489 4.395361 4.347207 7.964893 0.000000 6.247535 7.231602 6.154927 4.676946 3.458583 5.893445 3.921021 4.966232 2.170449 7.047921 3.430063 6.340472 5.409494 6.299237 1.095082 7.231666 2.181750 4.395847 2.486509 7.964414 4.347198 6.769587 0.000000 5.742188 4.963281 7.269470 3.960085 5.448007 3.449369 6.409633 3.439955 6.192781 2.173421 7.777995 4.630698 6.370633 2.184988 7.594678 1.094535 8.300778 4.339155 5.841379 2.517175 8.549116 2.522921 8.261669 0.000000 5.740471 7.264319 4.960665 5.448099 3.960121 6.409510 3.449368 6.193111 3.439977 7.777830 2.173441 6.370782 4.630825 7.594937 2.184991 8.300793 1.094537 5.841963 4.339176 8.548804 2.517194 8.262066 2.522915 9.392609 0.000000 C14H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:14,15,16,17,8,9,10,11,4,5,6,7,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:25OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s1s2s6;s1s3s7;s8;s9;s10s14;s11s15;s8;s9;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7057053 0.4385788 0.3100406 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= 7021 NPrTT= 36966 LenC2= 6485 LenP2D= 22259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.37D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -762.685666128838 -762.337276534779 0.348389594059 -762.798106842525 -0.460830307745 -762.982721787548 -0.184614945023 -762.985403524415 -0.002681736867 -763.001680153489 -0.016276629073 -763.001991873176 -0.000311719687 -763.002040397895 -0.000048524720 -763.002046989950 -0.000006592054 -763.002071670689 -0.000024680739 -763.002069999370 0.000001671319 -763.002072005422 -0.000002006052 -763.002071975785 0.000000029637 -763.002072040149 -0.000000064364 -763.002072041924 -0.000000001775 -763.002072041945 -0.000000000021 -763.002072041943 0.000000000002 -763.002072041972 -0.000000000029 -763.002072042 18 7.593646510536e+02 -3.969498873962e+03 1.351844999747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626940. IVT= 125296 IEndB= 125296 NGot= 4160749568 MDV= 4009392137 LenX= 4009392137 LenY= 4009357100 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509237. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.52D-15 1.28D-09 XBig12= 5.40D+02 1.48D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.52D-15 1.28D-09 XBig12= 7.95D+01 1.75D+00. 75 vectors produced by pass 2 Test12= 9.52D-15 1.28D-09 XBig12= 5.93D-01 1.54D-01. 75 vectors produced by pass 3 Test12= 9.52D-15 1.28D-09 XBig12= 6.45D-04 2.93D-03. 67 vectors produced by pass 4 Test12= 9.52D-15 1.28D-09 XBig12= 1.56D-07 4.18D-05. 16 vectors produced by pass 5 Test12= 9.52D-15 1.28D-09 XBig12= 2.90D-11 6.36D-07. 2 vectors produced by pass 6 Test12= 9.52D-15 1.28D-09 XBig12= 1.23D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.758 -0.007 166.450 -0.111 -0.006 87.200 434.373 0.058 363.085 -19.237 -0.002 175.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061S Wed Jun 7 13:05:09 2017 -18.82498 -18.78312 -18.78310 -10.05595 -10.05592 -9.95855 -9.95840 -9.95521 -9.95517 -9.93860 -9.93860 -9.93804 -9.93802 -9.93693 -9.93691 -9.93568 -9.93567 -1.03530 -0.99338 -0.94370 -0.82734 -0.80508 -0.74005 -0.72420 -0.72195 -0.68890 -0.63575 -0.61737 -0.59584 -0.57225 -0.55924 -0.53553 -0.49428 -0.47656 -0.45714 -0.44737 -0.43943 -0.42790 -0.41653 -0.40693 -0.40620 -0.40615 -0.38206 -0.38149 -0.36816 -0.35879 -0.35523 -0.34548 -0.33229 -0.33116 -0.31548 -0.28350 -0.28104 -0.27005 -0.26238 -0.25219 -0.23760 -0.23552 -0.10739 -0.10639 -0.08223 -0.05623 -0.03418 -0.03149 0.05271 0.05488 0.07771 0.07817 0.09557 0.10994 0.11537 0.11585 0.12316 0.13304 0.15063 0.15862 0.17373 0.17523 0.18251 0.18899 0.19508 0.20110 0.21846 0.22733 0.22805 0.24273 0.25277 0.25550 0.25793 0.26309 0.28476 0.28687 0.29131 0.29875 0.30060 0.32189 0.33732 0.33979 0.34327 0.34713 0.35067 0.35298 0.35922 0.36225 0.37261 0.37855 0.38682 0.39406 0.39952 0.40020 0.41673 0.42124 0.42736 0.43340 0.44123 0.44162 0.44973 0.48117 0.48599 0.49149 0.52774 0.53292 0.55198 0.55410 0.58246 0.59078 0.59292 0.60405 0.61133 0.62367 0.65010 0.66421 0.68001 0.68948 0.69714 0.72717 0.76742 0.80293 0.80423 0.81542 0.83177 0.83316 0.89490 0.89764 0.90933 0.91808 0.92594 0.95566 0.95866 0.96696 0.97540 0.98338 0.98648 1.02116 1.09160 1.11198 1.11917 1.16591 1.16902 1.17833 1.20639 1.21919 1.27370 1.29958 1.44856 1.46438 1.56280 1.68305 1.74121 22.21544 22.41493 22.45899 22.48816 22.52618 22.54326 22.54990 22.58440 22.63915 22.64885 22.66993 22.69451 22.75402 22.75537 41.46166 41.52608 41.54592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C H H H H H H H H -0.240025 -0.172053 -0.172051 0.299140 0.299747 0.090014 0.089600 -0.391776 -0.391811 -0.356770 -0.356962 0.099978 0.100137 -0.234410 -0.234386 -0.228083 -0.228005 0.256046 0.256027 0.274364 0.274511 0.239083 0.239083 0.244293 0.244309 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 15 16 17 O O O C C C C C C C C C C C C C C -0.240025 -0.172053 -0.172051 0.299140 0.299747 0.090014 0.089600 -0.135730 -0.135784 -0.082406 -0.082451 0.099978 0.100137 0.004674 0.004697 0.016210 0.016305 0.00000 -4.48759145e-03 -2.72932603e+00 -2.67384504e-03 2.23758238e+02 -6.75594619e-03 1.66449911e+02 -1.10766354e-01 -5.61740522e-03 8.72000306e+01 -0.0008 -0.0006 -0.0005 3.3278 7.5856 10.4073 58.2443 66.5753 105.2482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.2433 66.5645 105.2468 126.1343 141.4711 197.2277 268.0002 303.5278 309.4761 345.1474 368.7010 409.4623 419.3660 448.9598 454.2790 557.7049 563.6575 590.6317 612.9661 632.0662 664.9579 670.6189 701.4770 743.2822 772.6076 780.8886 781.2506 786.5132 811.1933 885.5051 897.4417 946.3667 965.5146 967.9709 975.6925 996.4444 1000.1346 1000.1971 1055.5816 1061.2566 1094.8749 1125.6062 1181.5008 1183.1120 1199.2196 1225.8802 1264.4457 1284.0697 1289.9762 1374.2678 1376.4981 1425.6006 1429.2748 1471.0988 1494.1145 1567.8724 1583.1724 1601.3796 1607.0629 1651.0694 1677.4138 3137.2312 3139.0548 3149.8407 3152.1871 3161.1761 3162.8047 3175.7080 3176.2417 9.7064 6.1235 6.9778 4.1154 6.5245 4.9987 5.8067 8.7378 7.6364 5.2009 6.9819 6.2015 5.2460 4.0909 6.1523 3.2843 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