Gaussian 09 GINC-KIMIK2111 CBGUSER 000007091 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s7;s8s11;s5;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8260.inp" -scrdir="/scratch/" chk=000007091.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 9 19 10 20 4 5 7 6 8 9 13 10 14 11 15 12 16 10 12 17 18 1.3624 0.9726 1.3621 0.973 1.4153 1.4043 1.4045 1.4044 1.4044 1.3951 1.0888 1.3951 1.0886 1.3952 1.088 1.3951 1.0881 1.3917 1.3918 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 1 1 5 2 2 6 7 7 12 8 8 11 1 2 3 3 3 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 19 20 5 7 7 6 8 8 9 13 13 10 14 14 11 15 15 12 16 16 5 10 10 6 9 9 12 17 17 11 18 18 109.0696 108.341 119.2737 119.2753 121.4509 119.2718 119.2773 121.4509 120.6824 119.7368 119.5808 120.6823 120.1612 119.1564 120.6737 120.5551 118.7712 120.6824 120.5412 118.7764 119.4345 120.5216 120.0439 119.4073 120.5468 120.0459 120.0469 119.9443 120.0088 120.0445 119.955 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 4 4 14 14 3 3 15 15 4 4 16 16 1 1 5 5 7 7 17 17 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 9 9 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 5 10 6 9 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 1 10 1 10 2 9 2 9 12 17 12 17 11 18 11 18 2 6 2 6 8 18 8 18 0.0278 179.9988 -179.9776 -0.0313 -0.005 179.9953 -179.9906 0.0096 -0.0046 179.9967 179.9808 -0.0179 -0.0048 179.9975 -179.9901 0.0122 0.0145 179.9845 -179.9858 -0.0158 -0.0098 -179.9968 179.9905 0.0035 179.9759 0.0048 -0.0254 -179.9965 179.9322 -0.0144 -0.0381 -179.9847 -0.0001 -179.9994 179.9976 -0.0016 0.005 -179.9936 179.9922 -0.0064 0.0879 -179.9661 -179.9413 0.0047 0.0001 179.9987 179.9993 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3717 LenP2D= 13446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.72D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01979 0.01995 0.02000 0.02083 0.02089 0.02091 0.02092 0.02093 0.02094 0.02163 0.02168 0.02168 0.02171 0.02180 0.02181 0.02189 0.02193 0.12905 0.16000 0.16000 0.16000 0.16000 0.16043 0.16153 0.17989 0.20867 0.22006 0.22611 0.23922 0.24548 0.24823 0.25177 0.25472 0.34899 0.34986 0.35042 0.35059 0.35273 0.35283 0.38058 0.40529 0.41400 0.41981 0.43815 0.45082 0.45707 0.45791 0.45999 0.46660 0.49119 0.51944 0.52690 0.52948 0.55794 RFO step: Lambda=-5.70878154D-06. 1 2 3 0.00106389 0.00000148 0.00000000 0.00000122 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.66978 1.86511 2.64247 1.87816 2.74584 2.71155 2.70801 2.70854 2.71044 2.62623 2.07522 2.62879 2.06834 2.64116 2.07310 2.64063 2.07206 2.71951 2.70420 2.07047 2.07050 1.95831 1.89876 2.07663 2.07751 2.12904 2.08426 2.07233 2.12659 2.09479 2.08314 2.10525 2.10285 2.10597 2.07437 2.10918 2.07608 2.09793 2.11064 2.07276 2.09979 2.19872 1.96887 2.11560 2.10782 2.08313 2.09223 2.09779 2.09683 2.08857 2.09892 2.09644 2.08782 0.00020 -3.14147 3.14155 -0.00011 -0.00002 -3.14159 3.14157 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00003 -3.14159 -3.14159 -0.00002 0.00000 3.14158 -3.14157 0.00001 3.14155 0.00004 -0.00004 -3.14155 3.14152 -0.00001 -0.00005 -3.14158 -0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 -3.14158 0.00001 0.00011 -3.14155 -3.14156 -0.00003 0.00001 -3.14158 -3.14158 0.00001 0.00039 -0.00025 -0.00076 -0.00011 -0.00082 0.00038 -0.00020 0.00030 -0.00018 0.00016 -0.00017 -0.00014 -0.00007 0.00018 -0.00005 0.00015 -0.00004 0.00029 -0.00027 -0.00010 -0.00009 -0.00004 -0.00028 0.00008 0.00020 -0.00028 0.00022 0.00005 -0.00028 -0.00023 -0.00012 0.00035 -0.00003 -0.00020 0.00023 -0.00008 0.00008 0.00000 -0.00004 0.00006 -0.00002 -0.00049 0.00037 0.00013 0.00028 -0.00012 -0.00016 -0.00011 0.00009 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 0.00005 0.00019 0.00029 -0.00041 0.00015 -0.00012 0.00004 -0.00006 -0.00060 -0.00012 -0.00016 -0.00006 -0.00020 -0.00003 -0.00020 -0.00003 0.00029 -0.00010 -0.00006 -0.00006 0.00005 -0.00011 0.00020 0.00002 -0.00022 0.00012 -0.00008 -0.00003 -0.00036 -0.00018 0.00053 -0.00019 -0.00013 0.00032 0.00010 -0.00033 0.00023 0.00011 -0.00037 0.00026 0.00042 -0.00076 0.00034 0.00074 -0.00063 -0.00011 -0.00009 0.00028 -0.00018 -0.00006 0.00027 -0.00022 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00081 -0.00047 -0.00148 -0.00024 -0.00190 0.00097 -0.00036 0.00073 -0.00033 0.00054 -0.00044 -0.00030 -0.00016 0.00050 -0.00010 0.00041 -0.00007 0.00082 -0.00037 -0.00024 -0.00023 -0.00016 -0.00189 0.00023 0.00070 -0.00092 0.00079 0.00013 -0.00092 -0.00094 -0.00103 0.00197 -0.00025 -0.00121 0.00146 -0.00040 0.00048 -0.00008 -0.00028 0.00042 -0.00014 -0.00205 0.00135 0.00070 0.00095 -0.00043 -0.00053 -0.00026 0.00031 -0.00005 0.00011 0.00004 -0.00014 -0.00006 0.00001 -0.00003 0.00005 0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00005 -0.00004 0.00004 -0.00004 0.00008 0.00000 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00012 -0.00004 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00135 -0.00042 -0.00129 0.00006 -0.00231 0.00112 -0.00048 0.00077 -0.00039 -0.00006 -0.00056 -0.00046 -0.00023 0.00031 -0.00013 0.00021 -0.00010 0.00111 -0.00047 -0.00030 -0.00029 -0.00011 -0.00200 0.00043 0.00072 -0.00115 0.00090 0.00005 -0.00095 -0.00130 -0.00120 0.00250 -0.00045 -0.00134 0.00178 -0.00030 0.00015 0.00015 -0.00016 0.00004 0.00012 -0.00163 0.00059 0.00105 0.00169 -0.00106 -0.00063 -0.00035 0.00059 -0.00023 0.00005 0.00031 -0.00036 -0.00007 0.00000 -0.00001 0.00006 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00004 -0.00004 0.00008 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00011 -0.00004 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 2.67113 1.86468 2.64118 1.87822 2.74353 2.71267 2.70754 2.70931 2.71005 2.62617 2.07466 2.62834 2.06812 2.64146 2.07298 2.64084 2.07196 2.72062 2.70373 2.07018 2.07022 1.95820 1.89676 2.07706 2.07823 2.12789 2.08517 2.07238 2.12564 2.09349 2.08194 2.10775 2.10240 2.10463 2.07615 2.10888 2.07623 2.09808 2.11047 2.07280 2.09991 2.19708 1.96945 2.11665 2.10951 2.08208 2.09160 2.09743 2.09741 2.08834 2.09897 2.09675 2.08746 0.00013 -3.14147 3.14154 -0.00004 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00001 -0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000820 0.000180 0.005312 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.312014e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 9 19 10 20 4 5 7 6 8 9 13 10 14 11 15 12 16 10 12 17 18 1.4128 0.987 1.3983 0.9939 1.453 1.4349 1.433 1.4333 1.4343 1.3897 1.0982 1.3911 1.0945 1.3976 1.097 1.3974 1.0965 1.4391 1.431 1.0956 1.0957 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 10 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 1 1 5 2 2 6 7 7 12 8 8 11 1 2 3 3 3 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 19 20 5 7 7 6 8 8 9 13 13 10 14 14 11 15 15 12 16 16 5 10 10 6 9 9 12 17 17 11 18 18 112.2027 108.7911 118.9822 119.0328 121.985 119.4194 118.7359 121.8447 120.0227 119.3554 120.6219 120.4845 120.663 118.8525 120.8469 118.9507 120.2023 120.9306 118.7604 120.309 125.9771 112.8078 121.2151 120.7692 119.3547 119.8761 120.1945 120.1393 119.6663 120.2593 120.1174 119.6233 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 19 19 20 20 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 13 13 4 4 14 14 3 3 15 15 4 4 16 16 1 1 5 5 7 7 17 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 9 9 10 10 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 5 10 6 9 6 8 6 8 9 13 9 13 11 15 11 15 10 14 10 14 12 16 12 16 1 10 1 10 2 9 2 9 12 17 12 17 11 18 11 18 2 6 2 6 8 18 8 0.0115 -179.9929 179.9974 -0.0061 -0.0011 -179.9997 -180.0013 0.0001 -0.0008 179.9991 179.9994 -0.0007 0.0001 -180.0004 179.9999 -0.0006 0.0016 180.0004 -179.9998 -0.001 0.0 -180.0008 180.0014 0.0006 179.9974 0.0021 -0.0025 -179.9978 -180.0039 -0.0003 -0.0027 180.0008 -0.0004 -180.0004 -179.9999 0.0001 -0.0004 -180.0003 180.0005 0.0005 0.0061 -179.9974 180.002 -0.0015 0.0006 180.0005 180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s7;s8s11;s5;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.775900 0.000000 3.669869 4.170632 0.000000 4.170863 3.669452 1.415300 0.000000 2.381309 3.662037 1.404344 2.432905 0.000000 3.661993 2.380709 2.432956 1.404431 2.788700 0.000000 4.831405 5.574985 1.404480 2.433042 2.450100 3.712262 0.000000 5.575132 4.830804 2.432992 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13217 0.85959 0.93852 0.88341 1.14676 1.02744 1.32490 0.37566 0.23114 0.52899 1.13224 0.85949 0.94735 0.88541 0.99447 1.17719 1.31259 0.19614 0.38775 0.51945 1.17426 0.81379 0.75837 0.38075 0.93535 0.92780 0.79067 -0.09898 -0.33461 0.19171 1.17427 0.81380 0.75845 0.38372 0.93936 0.92542 0.78865 -0.09038 -0.34733 0.20234 1.17424 0.81402 0.73964 0.56489 0.91816 0.92184 0.82592 0.17689 0.20023 0.28779 1.17427 0.81401 0.74529 0.55606 0.91035 0.94500 0.80012 0.15276 0.20699 0.25527 1.17433 0.81401 0.75177 0.53366 0.92469 0.94071 0.77017 0.06451 0.20987 0.25579 1.17434 0.81401 0.75274 0.53493 0.92412 0.94397 0.76572 0.06217 0.20776 0.25057 1.17428 0.81394 0.76880 0.26752 0.82842 0.91713 0.85256 0.03944 -0.03744 0.21172 1.17431 0.81395 0.77223 0.27435 0.84754 0.89978 0.84428 -0.00593 0.02547 0.20051 1.17436 0.81413 0.75394 0.51105 0.94049 0.92728 0.76315 0.11810 0.00373 0.24748 1.17436 0.81413 0.75402 0.51163 0.94158 0.92677 0.76237 0.11751 0.00264 0.24727 0.51816 0.25804 0.51369 0.22333 0.52118 0.23919 0.52029 0.23399 0.52092 0.24703 0.52082 0.24637 0.48623 0.13870 0.48629 0.13527 -0.2484 2.7660 -0.0015 2.7771 -62.7073 -59.0509 -74.3730 -7.7420 0.0040 -0.0027 2.6698 6.3261 -8.9959 -7.7420 0.0040 -0.0027 2.2514 23.1414 0.0030 -0.6142 15.1209 -0.0314 -7.0690 -1.0463 0.0045 0.0016 -1726.0035 -555.4918 -79.2918 -18.3288 0.0842 -75.5181 -0.0089 0.0070 0.0110 -399.9095 -363.3538 -135.2881 -0.0120 -0.0154 1.6532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s7;s8s11;s5;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.673546 0.000000 3.784330 4.251478 0.000000 4.240188 3.737180 1.453035 0.000000 2.496841 3.726699 1.434893 2.488112 0.000000 3.670642 2.425030 2.492314 1.433298 2.852336 0.000000 5.002328 5.684264 1.433019 2.487149 2.508151 3.793945 0.000000 5.674384 4.931106 2.484451 1.434305 3.790514 2.506175 2.838074 0.000000 1.412789 2.449350 2.446589 2.835101 1.389742 2.449612 3.768078 4.269026 0.000000 2.375552 1.398335 2.853522 2.452037 2.464829 1.391098 4.286106 3.772062 1.439102 0.000000 6.231865 6.495979 2.461878 2.855698 3.782625 4.288842 1.397640 2.452683 4.908396 5.124389 0.000000 6.515142 6.177346 2.852125 2.463778 4.286783 3.781408 2.452127 1.397360 5.110458 4.915806 1.431000 0.000000 2.786135 4.613814 2.193125 3.483222 1.098157 3.950486 2.744487 4.673608 2.166122 3.463616 4.136098 4.931374 0.000000 4.520898 2.645795 3.491377 2.202822 3.946627 1.094520 4.685473 2.762173 3.437701 2.145366 4.947354 4.153251 5.044734 0.000000 5.154529 6.302439 2.186090 3.478422 2.736214 4.674217 1.097038 3.935112 4.118367 4.928559 2.167838 3.449460 2.513732 5.639926 0.000000 6.266698 5.052502 3.474861 2.184701 4.668621 2.730173 3.934562 1.096489 4.907574 4.114883 3.450011 2.168268 5.628395 2.530386 5.031601 0.000000 7.159919 7.575737 3.455283 3.951286 4.671064 5.384473 2.166011 3.439475 5.886216 6.195920 1.095648 2.190943 4.841259 6.025728 2.499639 4.348327 0.000000 7.590428 7.092195 3.947728 3.456856 5.382436 4.668814 3.438887 2.165539 6.181299 5.891700 2.190490 1.095663 6.009404 4.859114 4.347453 2.500493 2.514870 0.000000 0.986972 3.659887 4.029800 4.771293 2.610701 4.436746 5.053033 6.189504 2.005971 3.242181 6.379337 6.865220 2.485330 5.367503 4.991374 6.895433 7.212796 7.958528 0.000000 2.113706 0.993880 4.651029 4.411229 3.829779 3.235564 6.065494 5.708098 2.444129 1.959205 7.028159 6.875004 4.537946 3.607053 6.537319 5.937638 8.078909 7.844196 3.069391 0.000000 2.2338804 0.6483215 0.5024883 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3708 LenP2D= 13349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.23D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.412628451985 -535.460373501690 -0.047745049705 -535.581728156081 -0.121354654391 -535.599046442487 -0.017318286406 -535.616649254490 -0.017602812003 -535.617964973676 -0.001315719186 -535.617989244812 -0.000024271136 -535.618012612812 -0.000023368000 -535.618013457722 -0.000000844910 -535.617868493663 0.000144964059 -535.617868724249 -0.000000230586 -535.617868659149 0.000000065100 -535.617868834260 -0.000000175111 -535.617868839953 -0.000000005693 -535.617868840108 -0.000000000156 -535.617868840186 -0.000000000077 -535.617868840182 0.000000000004 -535.617868840 17 5.338686804084e+02 -2.538077886470e+03 8.245505362169e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.77386304e-02 1.08823072e+00 -6.05327364e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.038513350 -0.005093704 -0.000022610 -0.015838890 -0.020223383 0.000024381 0.000726569 0.014564051 -0.000027910 -0.002834719 -0.012219294 0.000038652 -0.011916519 -0.001574084 0.000003439 -0.016157980 -0.005281156 -0.000015085 0.020542364 0.008445544 0.000004941 0.021081768 -0.009051304 -0.000014308 0.042089388 0.030050973 0.000055671 0.019363979 -0.024523729 -0.000053075 -0.000618180 0.025877850 -0.000001570 -0.000794781 -0.025709986 0.000007306 0.000690079 0.006940366 0.000001015 -0.002058679 -0.003622842 0.000001854 -0.002181311 0.005919158 -0.000002531 -0.002528985 -0.005477950 0.000006644 0.005431266 0.003644106 -0.000002910 0.005377252 -0.003640813 0.000000464 -0.003987724 0.013612984 -0.000001637 -0.017871549 0.007363211 -0.000002732 0.042089388 0.012765073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.631683105587 -535.631779361051 -0.000096255464 -535.631755236716 0.000024124335 -535.631791324106 -0.000036087390 -535.631721171926 0.000070152180 -535.631721240130 -0.000000068204 -535.631721403993 -0.000000163863 -535.631721457015 -0.000000053022 -535.631721474758 -0.000000017743 -535.631721474898 -0.000000000141 -535.631721474986 -0.000000000087 -535.631721474980 0.000000000005 -535.631721475 12 5.330107420259e+02 -2.516716830671e+03 8.144602765380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760176. IVT= 75982 IEndB= 75982 NGot= 2818572288 MDV= 2775097721 LenX= 2775097721 LenY= 2775078784 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 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 -18.815846 -18.789178 -9.978965 -9.970358 -9.919414 -9.917510 -9.916119 -9.904740 -9.904015 -9.903444 -9.903097 -9.902561 -0.995507 -0.963501 -0.794999 -0.744913 -0.704035 -0.671261 -0.654011 -0.593598 -0.561091 -0.543589 -0.507686 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22.726549 22.757941 22.786834 41.493217 41.526421 29.117292 29.116921 15.955734 15.955649 15.954251 15.954152 15.953673 15.954546 15.953494 15.956100 15.955620 15.955070 2.512068 2.669244 1.526453 1.603678 1.633239 1.780789 1.700423 1.635202 1.699785 1.383226 1.658156 1.669829 1.379229 1.408174 1.536920 1.290460 1.293496 1.525179 1.284024 1.503566 2.065154 1.179705 1.863627 1.920311 1.733027 1.566040 1.335201 1.265241 1.621703 1.479721 1.514477 1.617747 1.403692 1.558669 1.846499 1.758928 1.642776 1.211409 1.306113 1.729420 1.176267 1.213622 1.803189 1.729012 2.128051 1.591770 0.916132 1.125372 1.214380 1.384559 1.276534 1.440766 1.312389 1.445183 1.492398 1.896911 2.007933 1.472731 1.940684 1.381089 2.070778 1.505126 1.594012 1.943138 1.646339 1.509457 2.095217 1.487155 2.506118 1.561893 2.195135 2.380194 2.027495 2.239068 1.580668 2.112357 1.505180 2.263523 2.627288 2.292700 2.287065 3.131614 2.588291 2.287192 3.075422 2.780877 2.133254 2.636364 2.196007 2.428657 2.445794 2.917817 3.077515 2.860958 2.868933 2.871766 2.963866 2.841612 3.035574 2.897546 2.955640 2.742418 2.779240 2.607101 2.766712 2.882698 2.759178 2.699782 2.872394 2.860804 4.984360 5.103982 57.410858 57.406482 57.414040 57.401038 57.397704 57.402946 57.405501 57.397753 57.390897 57.376596 105.846276 105.844958 5.330107420259D+02 PT353.800S 2017-04-14T09:21:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.448584 -0.412075 0.460880 0.451708 -0.623620 -0.560118 -0.439508 -0.430329 0.163624 0.153520 -0.253715 -0.252287 0.223796 0.262982 0.239631 0.245724 0.232052 0.232806 0.375068 0.378445 0.00000 -9.91751 -9.91612 -9.90474 -9.90401 -9.90344 -9.90310 -9.90256 -0.99551 -0.96350 -0.79500 -0.74491 -0.70404 -0.67126 -0.65401 -0.59360 -0.56109 -0.54359 -0.50769 -0.49777 -0.46331 -0.43054 -0.41577 -0.40173 -0.38500 -0.38321 -0.37250 -0.35716 -0.34295 -0.33177 -0.31710 -0.31049 -0.30585 -0.29293 -0.26247 -0.24906 -0.19700 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13225 0.85954 0.93953 0.90146 1.09521 1.04513 1.32674 0.37195 0.27297 0.54205 1.13230 0.85945 0.94806 0.89964 0.97984 1.16848 1.30843 0.21408 0.39371 0.52572 1.17434 0.81388 0.75397 0.44309 0.91565 0.90871 0.78352 -0.08728 -0.34597 0.20408 1.17435 0.81387 0.75443 0.44587 0.92168 0.90681 0.77741 -0.07792 -0.34686 0.21008 1.17427 0.81407 0.73978 0.55647 0.90458 0.92521 0.81842 0.14856 0.19143 0.28324 1.17429 0.81405 0.74490 0.56103 0.90240 0.94143 0.79846 0.15326 0.19690 0.25863 1.17437 0.81404 0.75187 0.54602 0.91461 0.93431 0.76639 0.06522 0.19643 0.25859 1.17438 0.81404 0.75274 0.54727 0.91418 0.93702 0.76239 0.06562 0.19374 0.25428 1.17439 0.81398 0.76619 0.32561 0.80002 0.90039 0.84641 0.00195 -0.00904 0.22091 1.17440 0.81398 0.76989 0.32744 0.83049 0.88823 0.82940 -0.00776 0.01606 0.20643 1.17441 0.81417 0.75335 0.52844 0.93492 0.91229 0.75931 0.11277 0.00606 0.25121 1.17441 0.81416 0.75364 0.52880 0.93604 0.91237 0.75733 0.10992 0.00771 0.25057 0.51227 0.25756 0.51052 0.22926 0.51663 0.24807 0.51608 0.24280 0.51622 0.25765 0.51618 0.25719 0.47800 0.14653 0.47217 0.14246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.486845 -0.429704 0.436000 0.420270 -0.556022 -0.545341 -0.421853 -0.415667 0.159200 0.151445 -0.246930 -0.244952 0.230173 0.260214 0.235300 0.241114 0.226127 0.226630 0.375472 0.385369 0.00000 -9.93576930e-02 1.18322312e+00 -1.16105179e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2525 3.0075 -0.0003 3.0180 -61.4828 -58.4971 -75.0788 -9.4427 0.0011 -0.0019 3.5368 6.5225 -10.0592 -9.4427 0.0011 -0.0019 -3.3332 22.8493 0.0203 -3.5296 23.9024 0.0026 -7.6464 -1.0595 0.0032 0.0030 -1767.0090 -562.1674 -80.6935 -55.8505 0.0069 -79.9246 0.0010 -0.0017 0.0158 -398.5509 -380.8389 -137.9033 -0.0100 0.0067 1.6041 0 -535.6317215 9.803E-9 3.703E-4 2.6294975,4.8493068,-7.4788042,-7.0204279,0.0008184,-0.0014019 C01 [X(C10H8O2)] -0.0993577 1.1832231 -0.0001161 @ -0.000246017 0.000695734 -0.000003174 0.000466092 0.000366843 0.000003178 0.000631744 -0.001273778 -0.000000769 0.000337300 0.001128709 0.000002821 -0.000570451 0.000983221 -0.000000865 -0.000494041 -0.000187772 -0.000001523 -0.000502375 0.000214730 -0.000001000 -0.000404278 -0.000154467 0.000000977 0.000255941 -0.000620401 0.000006281 -0.000491874 -0.000823888 -0.000005465 0.000285258 -0.000248297 0.000000299 0.000162959 0.000266115 -0.000000711 0.000228759 -0.000167844 -0.000000133 0.000208581 0.000062736 -0.000000179 0.000040491 -0.000047662 0.000000187 0.000038317 0.000035802 -0.000000356 -0.000067675 -0.000078311 0.000000269 -0.000070418 0.000064619 -0.000000144 0.000014772 -0.000254321 0.000000699 0.000176917 0.000038232 -0.000000392 152.1058 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s7;s8s11;s5;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000007091 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s7;s8s11;s5;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26035.inp" -scrdir="/scratch/" chk=000007091-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.001272 0.000371 0.006170 0.001543 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.058640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.6140936453 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s7;s8s11;s5;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.673545 0.000000 3.784330 4.251478 0.000000 4.240188 3.737179 1.453035 0.000000 2.496840 3.726699 1.434893 2.488112 0.000000 3.670642 2.425029 2.492313 1.433298 2.852336 0.000000 5.002327 5.684264 1.433019 2.487149 2.508150 3.793945 0.000000 5.674384 4.931106 2.484450 1.434305 3.790514 2.506176 2.838074 0.000000 1.412788 2.449350 2.446590 2.835101 1.389742 2.449612 3.768079 4.269027 0.000000 2.375552 1.398334 2.853522 2.452037 2.464830 1.391098 4.286107 3.772062 1.439102 0.000000 6.231864 6.495979 2.461878 2.855699 3.782625 4.288843 1.397640 2.452683 4.908397 5.124390 0.000000 6.515142 6.177346 2.852125 2.463779 4.286784 3.781408 2.452128 1.397360 5.110459 4.915806 1.431001 0.000000 2.786135 4.613814 2.193125 3.483221 1.098156 3.950486 2.744487 4.673608 2.166122 3.463616 4.136098 4.931374 0.000000 4.520898 2.645795 3.491377 2.202822 3.946627 1.094520 4.685474 2.762173 3.437701 2.145365 4.947354 4.153252 5.044733 0.000000 5.154529 6.302439 2.186090 3.478422 2.736214 4.674217 1.097038 3.935112 4.118368 4.928560 2.167837 3.449460 2.513732 5.639926 0.000000 6.266697 5.052503 3.474861 2.184702 4.668621 2.730173 3.934563 1.096489 4.907575 4.114883 3.450011 2.168268 5.628395 2.530387 5.031600 0.000000 7.159918 7.575737 3.455283 3.951286 4.671064 5.384473 2.166011 3.439475 5.886217 6.195920 1.095648 2.190944 4.841259 6.025728 2.499638 4.348328 0.000000 7.590428 7.092196 3.947728 3.456857 5.382436 4.668814 3.438887 2.165538 6.181300 5.891700 2.190490 1.095662 6.009404 4.859115 4.347453 2.500493 2.514870 0.000000 0.986972 3.659887 4.029800 4.771292 2.610700 4.436746 5.053032 6.189505 2.005970 3.242182 6.379337 6.865220 2.485330 5.367503 4.991374 6.895434 7.212796 7.958528 0.000000 2.113707 0.993879 4.651030 4.411228 3.829779 3.235564 6.065494 5.708098 2.444129 1.959204 7.028159 6.875005 4.537947 3.607052 6.537319 5.937638 8.078909 7.844195 3.069391 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:11,12,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20OOC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s3;s4;s1s5;s2s6s9;s7;s8s11;s5;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.2338805 0.6483215 0.5024883 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= 3916 NPrTT= 20376 LenC2= 3708 LenP2D= 13349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.23D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.443447504978 -535.481726744889 -0.038279239911 -535.597829254009 -0.116102509120 -535.616625026668 -0.018795772659 -535.630255169948 -0.013630143281 -535.631749397801 -0.001494227853 -535.631776651649 -0.000027253848 -535.631793414258 -0.000016762609 -535.631720964290 0.000072449968 -535.631720774096 0.000000190193 -535.631721213995 -0.000000439898 -535.631721289178 -0.000000075183 -535.631721306442 -0.000000017264 -535.631721306918 -0.000000000475 -535.631721307015 -0.000000000097 -535.631721307021 -0.000000000006 -535.631721307 16 5.330107433130e+02 -2.516716833176e+03 8.144602749111e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760944. IVT= 76750 IEndB= 76750 NGot= 2818572288 MDV= 2775096953 LenX= 2775096953 LenY= 2775078016 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 6.19D+02 1.65D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.07D+02 1.45D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 8.13D-01 1.24D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 6.53D-04 3.22D-03. 47 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 7.27D-08 2.62D-05. 10 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 4.61D-12 3.07D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.25D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.401 1.357 119.878 0.001 0.004 44.829 424.029 -2.767 259.838 0.002 0.010 64.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531.300S 2017-04-14T09:22:32.000+02:00 -18.81585 -18.78918 -9.97897 -9.97036 -9.91941 -9.91751 -9.91612 -9.90474 -9.90401 -9.90344 -9.90310 -9.90256 -0.99551 -0.96350 -0.79500 -0.74491 -0.70404 -0.67126 -0.65401 -0.59360 -0.56109 -0.54359 -0.50769 -0.49777 -0.46331 -0.43054 -0.41577 -0.40173 -0.38500 -0.38321 -0.37250 -0.35716 -0.34295 -0.33177 -0.31710 -0.31048 -0.30585 -0.29293 -0.26247 -0.24906 -0.19700 -0.18575 -0.06522 -0.03310 -0.01006 0.00525 0.05855 0.06558 0.09831 0.10984 0.11821 0.13135 0.13327 0.13973 0.15843 0.16708 0.18062 0.19632 0.22441 0.23020 0.23803 0.24867 0.26092 0.26251 0.29552 0.29971 0.30479 0.32679 0.33959 0.34692 0.35573 0.36193 0.36437 0.36766 0.38037 0.38288 0.40356 0.40849 0.41299 0.41479 0.41949 0.42894 0.42951 0.43907 0.46417 0.48409 0.50322 0.52944 0.54707 0.55204 0.57317 0.59190 0.60901 0.64197 0.64754 0.65229 0.68860 0.70243 0.75021 0.75829 0.77899 0.78398 0.83043 0.86278 0.88353 0.91125 0.93132 0.96303 0.97443 0.98168 1.02409 1.02609 1.06329 1.10252 1.11567 1.13960 1.17790 1.24244 1.28251 1.31967 1.37108 1.45795 1.69142 1.74538 22.23640 22.45191 22.55213 22.57125 22.58063 22.67380 22.69141 22.72655 22.75794 22.78683 41.49322 41.52642 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 O O C C C C C C C C C C H H H H H H H H -0.486848 -0.429701 0.436011 0.420251 -0.556026 -0.545342 -0.421853 -0.415666 0.159233 0.151425 -0.246938 -0.244944 0.230170 0.260216 0.235301 0.241113 0.226128 0.226629 0.375472 0.385368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.111376 -0.044332 0.436011 0.420251 -0.325856 -0.285126 -0.186552 -0.174552 0.159233 0.151425 -0.020810 -0.018315 0.00000 1.14051147e-01 1.18189731e+00 1.15954204e-04 1.89400622e+02 1.35717004e+00 1.19877955e+02 8.07900984e-04 3.99803739e-03 4.48286997e+01 -8.6752 0.0001 0.0007 0.0008 5.9581 7.6692 122.9158 125.5478 271.1365 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 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