Gaussian 09 GINC-KIMIK2070 CBGUSER 000075871 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:15,14,10,12,13,8,9,6,11,7,5,4,3,2,1/E:(4,5)(6,7)/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/rA:27ONNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s4;s2s6;s5;s5;s4;s3;s8s11;s9s11;s7;s10s14;s6;s8;s9;s10;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-852.inp" -scrdir="/scratch/" chk=000075871.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 000075871 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 5 7 24 25 11 26 27 6 10 8 9 7 16 14 12 17 13 18 15 19 12 13 20 21 15 22 23 1.3849 1.361 1.4103 1.0114 1.0113 1.4103 1.0113 1.0113 1.3831 1.3831 1.3949 1.3948 1.3949 1.0869 1.3949 1.3949 1.0868 1.3949 1.0866 1.3949 1.0858 1.3947 1.3948 1.0871 1.087 1.3947 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 24 11 11 26 1 1 6 1 1 8 4 4 7 2 2 6 5 5 12 5 5 13 4 4 15 3 3 12 8 8 11 9 9 11 7 7 15 10 10 14 1 2 2 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 13 13 13 14 14 14 15 15 15 5 24 25 25 26 27 27 6 10 10 8 9 9 7 16 16 6 14 14 12 17 17 13 18 18 15 19 19 12 13 13 11 20 20 11 21 21 15 22 22 14 23 23 117.7015 120.0319 120.0492 119.9186 120.0383 120.0365 119.925 119.1738 119.1248 121.7013 120.0056 119.9945 120.0 119.1492 121.5559 119.278 120.0077 119.9928 119.9995 120.0004 121.6075 118.3763 119.996 120.3282 119.6758 119.1509 120.9325 119.9166 119.9787 120.0204 120.0009 119.9997 119.3091 120.6904 120.003 119.2936 120.7034 119.9999 120.6985 119.3016 119.9991 119.9904 120.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 24 24 25 25 26 26 27 27 1 1 10 10 1 1 6 6 1 1 9 9 1 1 8 8 4 4 16 16 2 2 6 6 5 5 17 17 5 5 18 18 4 4 19 19 3 3 13 13 3 3 12 12 7 7 22 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 4 4 5 5 7 7 7 7 11 11 11 11 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 15 15 15 15 6 10 8 9 6 14 6 14 12 13 12 13 7 16 7 16 15 19 15 19 12 17 12 17 13 18 13 18 2 14 2 14 15 22 15 22 11 20 11 20 11 21 11 21 14 23 14 23 8 20 8 20 9 21 9 21 10 23 10 23 45.0671 -134.9986 44.9917 -134.9883 -179.9396 0.0788 -0.1293 179.8891 -0.0827 179.9397 -179.9422 0.0802 179.9383 1.4439 0.0058 -178.4886 -179.9365 0.0701 -0.004 -179.9973 -179.9857 1.4843 -0.0057 -178.5357 179.9877 0.0134 0.0077 -179.9666 -179.9877 -0.0061 -1.4585 178.5231 179.9863 -0.0138 0.0047 -179.9954 -0.0002 -179.6818 178.5769 -1.1046 -0.0038 -179.9985 179.9707 -0.024 0.0025 179.9985 179.9959 -0.0081 -179.9734 -0.2964 0.0041 179.6812 179.9754 -0.03 -0.0021 179.9925 -0.0028 -179.9989 179.9972 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5983 LenP2D= 20303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.75D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.01017 0.01555 0.01557 0.01565 0.01864 0.01970 0.02001 0.02154 0.02157 0.02157 0.02157 0.02157 0.02157 0.02160 0.02160 0.02172 0.02179 0.02217 0.02232 0.02247 0.02274 0.02375 0.02629 0.15358 0.15672 0.15974 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16077 0.21740 0.22112 0.22262 0.22946 0.23346 0.23610 0.23808 0.24278 0.24766 0.25004 0.27761 0.35147 0.35156 0.35163 0.35173 0.35215 0.35257 0.35261 0.35552 0.41103 0.42217 0.42652 0.42937 0.43837 0.43945 0.45727 0.45748 0.45752 0.45754 0.46037 0.46335 0.46482 0.46494 0.46674 0.47261 0.48274 0.49558 0.50781 0.55060 RFO step: Lambda=-1.72340161D-07. 1 2 3 0.00145037 0.00000123 0.00000000 0.00000235 0.00000218 0.00000218 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 R28 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 2.67927 2.69166 2.64214 1.91847 1.91869 2.64327 1.91847 1.91847 2.66577 2.67274 2.67139 2.66457 2.69143 2.06983 2.69325 2.66131 2.06952 2.66421 2.06819 2.66640 2.06521 2.69554 2.69294 2.07295 2.07272 2.66535 2.07190 2.07139 2.09722 2.10573 2.11025 2.06632 2.10907 2.10907 2.06389 2.14477 2.01322 2.12442 2.12478 2.05727 2.09660 2.08488 2.09964 2.09858 2.09462 2.10477 2.08379 2.09311 2.09054 2.09952 2.09573 2.07730 2.11012 2.06283 2.08596 2.13439 2.10663 2.10887 2.06769 2.10748 2.08655 2.08908 2.10568 2.08749 2.09002 2.08907 2.09308 2.10104 2.12136 2.08114 2.08068 0.31057 -2.87249 1.04229 -2.20139 3.11105 -0.02891 0.01512 -3.12484 0.02703 -3.11225 3.11624 -0.02303 3.10077 -0.02692 0.00324 -3.12446 -3.10231 0.03753 -0.00165 3.13818 3.05012 -0.08557 0.01287 -3.12281 -3.04645 0.08559 -0.00523 3.12681 -3.13992 0.00006 -0.01221 3.12777 3.13512 -0.00466 -0.00484 3.13856 -0.01004 -3.13879 3.12561 -0.00313 -0.00533 3.13586 -3.13718 0.00401 -0.00330 -3.14057 3.14010 0.00283 -3.13970 -0.01097 -0.00037 3.12836 -3.13579 0.00621 0.00807 -3.13312 0.00656 -3.13935 -3.13685 0.00042 0.00011 0.00021 0.00003 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 0.00070 -0.00009 -0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00009 -0.00019 -0.00013 -0.00011 -0.00020 -0.00005 0.00007 -0.00009 -0.00010 0.00001 -0.00006 0.00008 -0.00007 0.00001 -0.00013 0.00000 -0.00002 -0.00017 0.00000 -0.00003 -0.00049 0.00015 0.00014 -0.00016 0.00012 0.00014 -0.00020 -0.00001 -0.00021 0.00022 -0.00014 -0.00005 0.00022 -0.00010 -0.00008 0.00017 0.00019 -0.00014 -0.00006 -0.00016 -0.00004 0.00019 -0.00012 0.00012 0.00000 -0.00011 0.00001 0.00010 -0.00010 0.00007 0.00003 0.00004 0.00016 -0.00019 -0.00001 0.00005 -0.00004 0.00013 -0.00025 0.00012 -0.00009 0.00011 -0.00002 0.00039 0.00043 0.00093 0.00125 0.00121 0.00145 -0.00155 -0.00131 -0.00103 -0.00097 0.00036 0.00042 -0.00003 -0.00002 -0.00007 -0.00006 -0.00010 0.00017 -0.00005 0.00022 0.00018 0.00027 -0.00013 -0.00004 -0.00026 -0.00014 0.00003 0.00015 0.00035 0.00011 0.00034 0.00010 -0.00029 -0.00018 -0.00005 0.00006 0.00006 0.00008 -0.00003 -0.00002 0.00015 0.00009 0.00003 -0.00003 0.00012 0.00015 -0.00015 -0.00013 0.00017 0.00016 0.00011 0.00010 -0.00028 -0.00022 -0.00022 -0.00016 -0.00008 -0.00010 -0.00018 -0.00020 -0.00001 0.00011 0.00010 -0.00001 -0.00001 0.00011 -0.00001 -0.00001 0.00002 0.00004 -0.00004 0.00003 0.00011 0.00001 -0.00001 0.00014 0.00001 0.00005 0.00001 0.00001 0.00004 -0.00003 0.00006 -0.00001 -0.00001 0.00008 0.00000 0.00000 -0.00008 -0.00009 0.00002 0.00019 -0.00006 -0.00005 0.00017 -0.00002 0.00005 -0.00005 -0.00003 -0.00003 0.00004 -0.00005 0.00016 -0.00012 -0.00006 -0.00003 0.00009 -0.00001 0.00013 -0.00013 -0.00001 -0.00003 0.00004 0.00011 0.00000 -0.00012 0.00003 -0.00010 0.00007 -0.00006 -0.00004 0.00009 -0.00005 -0.00001 0.00006 -0.00005 0.00007 -0.00003 -0.00006 -0.00001 0.00007 0.00020 -0.00026 0.00050 0.00031 0.00168 0.00132 -0.00146 -0.00182 -0.00103 -0.00063 0.00055 0.00095 -0.00036 -0.00020 0.00013 0.00029 0.00017 0.00020 -0.00029 -0.00026 -0.00012 0.00019 0.00008 0.00039 -0.00003 0.00008 -0.00022 -0.00011 -0.00022 0.00013 -0.00038 -0.00002 0.00012 0.00015 -0.00023 -0.00020 0.00019 0.00008 -0.00012 -0.00023 0.00009 0.00007 -0.00002 -0.00005 0.00019 0.00005 0.00015 0.00002 0.00008 0.00019 -0.00031 -0.00020 -0.00022 -0.00019 0.00017 0.00020 0.00007 0.00021 0.00004 0.00018 0.00056 0.00081 0.00001 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 -0.00007 -0.00016 -0.00017 -0.00008 -0.00009 -0.00004 0.00006 0.00005 -0.00009 0.00005 -0.00005 0.00010 -0.00003 -0.00001 -0.00006 -0.00002 -0.00003 -0.00009 0.00001 -0.00003 -0.00058 0.00005 0.00015 0.00001 0.00006 0.00009 -0.00003 -0.00003 -0.00016 0.00017 -0.00018 -0.00008 0.00027 -0.00015 0.00009 0.00006 0.00013 -0.00016 0.00004 -0.00016 0.00010 0.00006 -0.00013 0.00009 0.00004 0.00001 0.00001 -0.00002 -0.00007 -0.00003 0.00010 -0.00002 0.00012 -0.00010 -0.00006 0.00004 0.00002 0.00009 -0.00018 0.00009 -0.00015 0.00010 0.00005 0.00059 0.00017 0.00143 0.00156 0.00289 0.00277 -0.00301 -0.00313 -0.00205 -0.00159 0.00091 0.00137 -0.00038 -0.00022 0.00007 0.00023 0.00007 0.00037 -0.00034 -0.00004 0.00006 0.00046 -0.00005 0.00035 -0.00029 -0.00006 -0.00019 0.00004 0.00013 0.00025 -0.00003 0.00008 -0.00016 -0.00003 -0.00028 -0.00014 0.00025 0.00015 -0.00015 -0.00025 0.00024 0.00016 0.00000 -0.00008 0.00031 0.00019 0.00000 -0.00012 0.00025 0.00035 -0.00020 -0.00010 -0.00050 -0.00041 -0.00005 0.00004 0.00000 0.00011 -0.00014 -0.00002 2.67983 2.69247 2.64215 1.91845 1.91868 2.64331 1.91846 1.91846 2.66570 2.67258 2.67122 2.66448 2.69134 2.06980 2.69330 2.66136 2.06943 2.66426 2.06814 2.66650 2.06518 2.69553 2.69287 2.07293 2.07269 2.66526 2.07191 2.07136 2.09664 2.10578 2.11040 2.06634 2.10914 2.10917 2.06386 2.14475 2.01307 2.12459 2.12461 2.05719 2.09687 2.08473 2.09973 2.09864 2.09474 2.10461 2.08383 2.09295 2.09063 2.09958 2.09560 2.07739 2.11016 2.06284 2.08597 2.13437 2.10655 2.10884 2.06779 2.10746 2.08667 2.08898 2.10562 2.08753 2.09004 2.08915 2.09290 2.10113 2.12121 2.08124 2.08072 0.31115 -2.87232 1.04372 -2.19984 3.11394 -0.02614 0.01211 -3.12797 0.02498 -3.11384 3.11715 -0.02166 3.10039 -0.02714 0.00330 -3.12423 -3.10224 0.03790 -0.00199 3.13814 3.05018 -0.08511 0.01282 -3.12246 -3.04674 0.08553 -0.00542 3.12685 -3.13978 0.00031 -0.01224 3.12785 3.13496 -0.00468 -0.00512 3.13842 -0.00979 -3.13864 3.12546 -0.00338 -0.00508 3.13602 -3.13718 0.00393 -0.00299 -3.14038 3.14010 0.00271 -3.13945 -0.01062 -0.00057 3.12826 -3.13629 0.00580 0.00802 -3.13308 0.00656 -3.13924 -3.13699 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000025 0.005325 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.251207e-07 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 R28 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 5 7 24 25 11 26 27 6 10 8 9 7 16 14 12 17 13 18 15 19 12 13 20 21 15 22 23 1.4178 1.4244 1.3982 1.0152 1.0153 1.3988 1.0152 1.0152 1.4107 1.4144 1.4136 1.41 1.4242 1.0953 1.4252 1.4083 1.0951 1.4098 1.0944 1.411 1.0929 1.4264 1.425 1.097 1.0968 1.4104 1.0964 1.0961 -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 = -0.0001|-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 = 0.0|-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 4 7 7 24 11 11 26 1 1 6 1 1 8 4 4 7 2 2 6 5 5 12 5 5 13 4 4 15 3 3 12 8 8 11 9 9 11 7 7 15 10 10 14 1 2 2 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 13 13 13 14 14 14 15 15 15 5 24 25 25 26 27 27 6 10 10 8 9 9 7 16 16 6 14 14 12 17 17 13 18 18 15 19 19 12 13 13 11 20 20 11 21 21 15 22 22 14 23 23 120.1617 120.6495 120.9087 118.3917 120.841 120.841 118.2522 122.8864 115.3493 121.7203 121.7411 117.8729 120.1264 119.4546 120.3006 120.24 120.0126 120.5947 119.3926 119.9264 119.7791 120.2937 120.0764 119.0205 120.9008 118.1915 119.5167 122.2918 120.7007 120.8291 118.47 120.7498 119.5505 119.6956 120.6464 119.6043 119.7493 119.6947 119.9247 120.3805 121.5452 119.2404 119.2139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 24 24 25 25 26 26 27 27 1 1 10 10 1 1 6 6 1 1 9 9 1 1 8 8 4 4 16 16 2 2 6 6 5 5 17 17 5 5 18 18 4 4 19 19 3 3 13 13 3 3 12 12 7 7 22 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 4 4 5 5 7 7 7 7 11 11 11 11 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 15 15 15 6 10 8 9 6 14 6 14 12 13 12 13 7 16 7 16 15 19 15 19 12 17 12 17 13 18 13 18 2 14 2 14 15 22 15 22 11 20 11 20 11 21 11 21 14 23 14 23 8 20 8 20 9 21 9 21 10 23 10 17.7941 -164.5816 59.7187 -126.1305 178.2499 -1.6564 0.8662 -179.0401 1.5485 -178.3188 178.5476 -1.3197 177.6613 -1.5427 0.1854 -179.0185 -177.7492 2.1501 -0.0946 179.8047 174.759 -4.9025 0.7376 -178.9239 -174.5487 4.9037 -0.2996 179.1528 -179.904 0.0034 -0.6996 179.2078 179.6293 -0.2669 -0.2776 179.8263 -0.5753 -179.8393 179.0844 -0.1796 -0.3053 179.6716 -179.7473 0.2297 -0.1892 -179.9416 179.9145 0.1621 -179.8917 -0.6287 -0.0213 179.2416 -179.6675 0.3557 0.4623 -179.5145 0.3759 -179.8716 -179.7284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 188.1411999999999 AuxInfo=1/0/N:15,14,10,12,13,8,9,6,11,7,5,4,3,2,1/E:(4,5)(6,7)/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/rA:27ONNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s4;s2s6;s5;s5;s4;s3;s8s11;s9s11;s7;s10s14;s6;s8;s9;s10;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816587 0.000000 5.560998 7.664967 0.000000 1.384890 3.687230 6.324695 0.000000 1.360958 5.117148 4.200040 2.349992 0.000000 2.387127 2.429471 6.234421 1.383120 2.846133 0.000000 3.658802 1.410338 7.333513 2.395423 4.190122 1.394851 0.000000 2.386766 5.088691 3.704838 2.858344 1.394895 3.145596 4.260240 0.000000 2.386558 5.943211 3.705292 3.515400 1.394809 3.815224 5.198650 2.415954 0.000000 2.386519 4.199990 7.461398 1.383109 3.494377 2.415895 2.789652 3.814594 4.726214 0.000000 4.150671 6.624178 1.410327 4.948683 2.789713 4.959955 6.138522 2.415890 2.416033 6.094649 0.000000 3.658537 5.894286 2.429013 4.201678 2.416030 4.259760 5.311534 1.394891 2.789753 5.197960 1.394743 0.000000 3.658366 6.646004 2.429612 4.673509 2.415917 4.775612 6.090026 2.789625 1.394908 5.899517 1.394845 2.415865 0.000000 4.150902 2.429373 8.345101 2.766013 4.933690 2.416030 1.394947 4.960461 6.095285 2.415912 7.105975 6.138707 7.087286 0.000000 3.658497 3.704967 8.401577 2.395508 4.654915 2.789726 2.415931 4.775662 5.899851 1.394937 7.087061 6.089895 7.006254 1.394731 0.000000 2.642360 2.646032 5.565503 2.160547 2.671753 1.086936 2.147078 3.039861 3.314110 3.405499 4.362875 3.897341 4.114815 3.396023 3.876404 0.000000 2.657303 4.827756 4.564408 2.693206 2.171648 3.051124 3.907266 1.086843 3.411320 3.329230 3.389480 2.137279 3.875970 4.374173 4.128187 3.268060 0.000000 2.634881 6.308840 4.578226 3.814265 2.157961 4.172011 5.551877 3.402861 1.086597 4.978319 3.398522 3.876337 2.151113 6.420433 6.180809 3.685096 4.316149 0.000000 2.630069 5.285798 7.786926 2.153114 3.787884 3.400411 3.875460 4.167449 4.973392 1.085809 6.415618 5.547461 6.175824 3.399300 2.153054 4.304864 3.697236 5.162984 0.000000 4.531297 6.219266 2.669769 4.883889 3.396501 4.868401 5.728407 2.147595 3.876802 5.739228 2.162154 1.087116 3.405652 6.480080 6.484849 4.584293 2.443673 4.963397 6.099684 0.000000 4.530882 7.446853 2.670882 5.596006 3.396214 5.656439 6.972955 3.876595 2.147374 6.843074 2.162312 3.405646 1.087030 8.022042 7.965926 4.908897 4.962976 2.464744 7.096339 4.311801 0.000000 5.237909 2.670375 9.250337 3.853027 5.995634 3.405822 2.162386 5.939628 7.150330 3.396318 8.060499 7.056349 8.101828 1.087072 2.147335 4.298387 5.291523 7.478822 4.290217 7.304714 9.033602 0.000000 4.537151 4.580837 9.335119 3.381867 5.582052 3.875870 3.400297 5.660665 6.848469 2.154117 8.025710 6.976417 7.970457 2.154146 1.086145 4.962527 4.925622 7.106855 2.479386 7.308055 8.939401 2.470007 0.000000 5.712855 1.011383 8.568400 4.497950 6.074716 3.342821 2.107063 5.978113 6.944341 4.786868 7.564353 6.774742 7.640871 2.634909 4.022355 3.653501 5.611079 7.307028 5.857482 7.010024 8.448049 2.443988 4.726445 0.000000 4.927717 1.011331 7.149227 4.009448 5.013305 2.635401 2.107198 5.007495 5.643511 4.787193 6.200900 5.633331 6.205522 3.342841 4.518014 2.418010 4.935886 6.011307 5.858300 5.990030 6.922371 3.677538 5.465037 1.751003 0.000000 6.129892 7.899244 1.011306 6.766394 4.786851 6.635448 7.620326 4.022202 4.518037 7.825192 2.107056 2.634575 3.342889 8.584503 8.676144 6.029776 4.704741 5.462722 8.166495 2.443346 3.677978 9.431032 9.573392 8.742400 7.411141 0.000000 6.130239 8.320845 1.011316 6.987506 4.787163 6.885704 8.031754 4.517812 4.023009 8.178255 2.107046 3.342420 2.635419 9.099155 9.164158 6.133973 5.451190 4.723103 8.487552 3.676917 2.444906 10.021926 10.120668 9.245850 7.735619 1.750979 0.000000 1.3331886 0.3178853 0.2891960 -9.93973 -9.93627 -9.89351 -9.89154 -9.89093 -9.89044 -9.89029 -9.88392 -9.88370 -9.87879 -0.99113 -0.83217 -0.83086 -0.76909 -0.75412 -0.68211 -0.67437 -0.66497 -0.64126 -0.57330 -0.55901 -0.54564 -0.52620 -0.49589 -0.47236 -0.47037 -0.46459 -0.43380 -0.41902 -0.40393 -0.40137 -0.38986 -0.37633 -0.37222 -0.35523 -0.34129 -0.34074 -0.32184 -0.31556 -0.31323 -0.30058 -0.28812 -0.25440 -0.23972 -0.22093 -0.19931 -0.16633 -0.15421 -0.02999 -0.02002 -0.00415 0.00687 0.06427 0.06607 0.09401 0.10558 0.11343 0.11420 0.12146 0.12663 0.14202 0.15224 0.16224 0.16397 0.16932 0.17218 0.18177 0.18402 0.21154 0.22347 0.23576 0.24037 0.25199 0.26683 0.28194 0.28969 0.29649 0.29786 0.30064 0.31602 0.32021 0.33091 0.33676 0.34881 0.35210 0.36189 0.36502 0.37125 0.37762 0.38590 0.39216 0.39708 0.41040 0.41242 0.41646 0.42187 0.42645 0.43064 0.44108 0.44558 0.45429 0.46334 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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 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 -18.77790 -13.99722 -13.99532 -9.94795 -9.94050 -9.93973 -9.93627 -9.89351 -9.89154 -9.89093 -9.89044 -9.89029 -9.88392 -9.88370 -9.87879 -0.99113 -0.83217 -0.83086 -0.76909 -0.75412 -0.68211 -0.67437 -0.66497 -0.64126 -0.57330 -0.55901 -0.54564 -0.52620 -0.49589 -0.47236 -0.47037 -0.46459 -0.43380 -0.41902 -0.40393 -0.40137 -0.38986 -0.37633 -0.37222 -0.35523 -0.34129 -0.34074 -0.32184 -0.31556 -0.31323 -0.30058 -0.28812 -0.25440 -0.23972 -0.22093 -0.19931 -0.16633 -0.15421 -0.02999 -0.02002 -0.00415 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AuxInfo=1/0/N:15,14,10,12,13,8,9,6,11,7,5,4,3,2,1/E:(4,5)(6,7)/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/rA:27ONNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s4;s2s6;s5;s5;s4;s3;s8s11;s9s11;s7;s10s14;s6;s8;s9;s10;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927641 0.000000 5.661902 7.994104 0.000000 1.417809 3.726364 6.558407 0.000000 1.424366 5.224650 4.241643 2.463401 0.000000 2.484375 2.444466 6.438317 1.410665 2.923775 0.000000 3.769006 1.398163 7.704306 2.448338 4.341904 1.424244 0.000000 2.479068 5.251793 3.742428 3.123879 1.413641 3.259181 4.552669 0.000000 2.427941 6.104506 3.743010 3.560262 1.410028 3.931256 5.338444 2.446926 0.000000 2.393247 4.253039 7.879665 1.414351 3.699648 2.467466 2.854885 4.338782 4.758568 0.000000 4.263520 6.919745 1.398757 5.182541 2.842890 5.161179 6.483956 2.464178 2.463045 6.492716 0.000000 3.756728 6.139316 2.455304 4.473587 2.442970 4.418463 5.669402 1.408303 2.823975 5.734730 1.426418 0.000000 3.724840 6.890960 2.455666 4.792369 2.443016 4.941366 6.324562 2.826103 1.409839 6.061464 1.425040 2.450180 0.000000 4.232687 2.452437 8.863392 2.817425 5.147367 2.460108 1.425204 5.459684 6.207673 2.462240 7.578354 6.713065 7.340070 0.000000 3.687518 3.733483 8.922396 2.424227 4.875706 2.822964 2.451968 5.357087 5.952079 1.410999 7.565023 6.724594 7.211675 1.410443 0.000000 2.744225 2.688282 5.559673 2.179176 2.624705 1.095308 2.190766 2.811211 3.451311 3.456043 4.361882 3.721774 4.233534 3.456100 3.918160 0.000000 2.720967 4.925690 4.629039 2.986123 2.176120 3.098633 4.195769 1.095140 3.436925 4.016331 3.457069 2.176835 3.921146 4.979945 4.892430 2.892387 0.000000 2.625998 6.425344 4.636020 3.740330 2.164081 4.250334 5.589648 3.431612 1.094438 4.772239 3.459534 3.918250 2.184089 6.332677 5.975185 3.923289 4.330202 0.000000 2.581344 5.345595 8.187320 2.172049 3.977668 3.447728 3.947492 4.711506 4.945009 1.092864 6.794597 6.099376 6.282748 3.462248 2.198379 4.343972 4.440220 4.857094 0.000000 4.644076 6.493966 2.695610 5.208338 3.434612 5.039081 6.151969 2.170356 3.920888 6.411227 2.188214 1.096957 3.447098 7.201763 7.298113 4.349065 2.501753 5.015100 6.809782 0.000000 4.597289 7.716647 2.697640 5.688855 3.433976 5.837029 7.196325 3.922895 2.172215 6.923980 2.187455 3.447583 1.096834 8.215922 8.081394 5.111670 5.017891 2.513780 7.099378 4.359264 0.000000 5.328754 2.695699 9.834537 3.913817 6.224492 3.454883 2.189143 6.473720 7.273770 3.452865 8.581705 7.689050 8.379909 1.096403 2.180737 4.365501 5.939004 7.387445 4.368708 8.111636 9.246644 0.000000 4.559866 4.616455 9.936872 3.418987 5.830591 3.919092 3.441962 6.326634 6.891921 2.168735 8.568716 7.714189 8.187753 2.167949 1.096131 5.014285 5.814436 6.846146 2.530485 8.269976 9.042089 2.499952 0.000000 5.827191 1.015212 8.976888 4.548657 6.211325 3.368073 2.105404 6.227090 7.102211 4.851494 7.923813 7.118382 7.903409 2.664786 4.064912 3.700348 5.831578 7.383559 5.933744 7.421330 8.717716 2.475614 4.775962 0.000000 5.061149 1.015329 7.365540 4.057706 5.083306 2.656943 2.108118 5.013278 5.838070 4.851716 6.397867 5.702493 6.448268 3.376020 4.555675 2.467198 4.813893 6.238330 5.925440 6.020308 7.233013 3.708077 5.509291 1.744078 0.000000 6.249179 8.267189 1.015210 7.054424 4.840675 6.861375 8.056283 4.071459 4.566104 8.361048 2.107879 2.671297 3.377787 9.228597 9.345500 5.979447 4.787897 5.527484 8.701209 2.479330 3.709455 10.162096 10.357858 9.219948 7.613202 0.000000 6.236861 8.677554 1.015211 7.202595 4.841826 7.110619 8.395845 4.566821 4.074290 8.524468 2.107879 3.377970 2.672905 9.562330 9.601073 6.216582 5.522694 4.799677 8.794993 3.707577 2.482996 10.543492 10.614165 9.663303 8.024260 1.742708 0.000000 1.3934998 0.2915523 0.2608518 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5923 LenP2D= 19972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.47D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.076682809847 -648.170467160740 -0.093784350893 -648.313516022952 -0.143048862212 -648.312872344603 0.000643678350 -648.337395040749 -0.024522696146 -648.338184349730 -0.000789308981 -648.338208281288 -0.000023931558 -648.338224200562 -0.000015919274 -648.338157722106 0.000066478455 -648.338157596372 0.000000125735 -648.338158090838 -0.000000494466 -648.338158155215 -0.000000064377 -648.338158164187 -0.000000008973 -648.338158164441 -0.000000000254 -648.338158164470 -0.000000000029 -648.338158164471 -0.000000000001 -648.338158164 16 6.459738570366e+02 -3.332538247945e+03 1.127453709569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.14382620e-01 -1.56039946e+00 1.36345417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017540395 0.037984660 -0.013757509 -0.001672373 0.011624955 0.002987133 0.007739535 0.003970112 -0.001752361 -0.003228301 -0.001821847 -0.000654759 -0.019020799 -0.013093249 0.003094307 -0.004754113 -0.013313607 -0.009580340 0.003554384 -0.033191962 -0.010011086 -0.003998591 -0.005369867 0.014081170 -0.001411842 0.005230441 -0.009799923 0.007789908 0.023238505 0.009701006 -0.032680670 -0.018361235 0.005609797 0.010409945 -0.000583805 0.011166944 -0.001203610 0.007335695 -0.012068412 0.019241456 0.003391445 0.010306271 0.005194604 -0.000889440 0.000029191 -0.006094512 -0.000599171 -0.001546765 0.006339767 0.000970845 0.001030802 0.003286274 0.003203211 -0.004050584 -0.003930905 0.004938254 0.000442931 -0.001844431 -0.003190223 0.005186079 -0.005214540 -0.000308365 -0.003586124 0.004893181 -0.004542674 0.000820003 0.004453194 0.002889978 0.003010306 0.001851934 -0.002929353 -0.000406150 -0.001119303 -0.003389758 -0.001574464 -0.002581244 -0.002016372 0.001816205 -0.003539344 -0.001177173 -0.000493669 0.037984660 0.009973306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.351827010219 -648.352151678865 -0.000324668647 -648.352150024427 0.000001654439 -648.352153156558 -0.000003132131 -648.352201656162 -0.000048499605 -648.352201954210 -0.000000298048 -648.352201904389 0.000000049821 -648.352202140165 -0.000000235776 -648.352202155554 -0.000000015388 -648.352202155711 -0.000000000157 -648.352202155849 -0.000000000138 -648.352202155848 0.000000000002 -648.352202156 12 6.450567701805e+02 -3.289783424122e+03 1.106662226386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.781272 -14.006105 -13.999842 -9.951065 -9.948743 -9.945827 -9.943295 -9.901908 -9.900587 -9.900296 -9.899500 -9.893724 -9.886218 -9.884311 -9.879089 -0.960826 -0.838078 -0.831469 -0.761728 -0.744229 -0.674918 -0.670419 -0.656433 -0.637082 -0.565329 -0.558273 -0.538799 -0.524654 -0.487852 -0.474448 -0.469807 -0.466248 -0.427915 -0.418286 -0.398414 -0.390764 -0.387765 -0.372307 -0.369232 -0.356511 -0.340263 -0.337972 -0.320377 -0.311793 -0.308872 -0.294765 -0.289134 -0.256025 -0.241673 -0.222603 -0.192042 -0.164880 -0.158084 -0.034556 -0.019984 -0.008239 0.000092 0.055757 0.064755 0.080697 0.099795 0.106095 0.108284 0.114133 0.122608 0.133436 0.151359 0.157361 0.159308 0.164523 0.166945 0.168404 0.175116 0.212642 0.218174 0.225696 0.235510 0.245339 0.252596 0.276555 0.286608 0.290723 0.295042 0.301791 0.312167 0.313726 0.329324 0.335151 0.348290 0.352315 0.356473 0.366784 0.372134 0.377554 0.380583 0.385776 0.393551 0.400255 0.407159 0.411097 0.411597 0.419838 0.427604 0.436906 0.440769 0.441985 0.450048 0.459327 0.468785 0.476392 0.486048 0.508217 0.520993 0.532380 0.543893 0.556100 0.620144 0.623938 0.630236 0.639342 0.647569 0.648189 0.657664 0.674479 0.691307 0.707273 0.720947 0.742414 0.794272 0.802758 0.811800 0.891820 0.894337 0.908649 0.917480 0.928230 0.937653 0.944671 0.964505 0.987220 1.000459 1.015082 1.052658 1.063336 1.070770 1.120687 1.142169 1.158191 1.173710 1.193804 1.218844 1.263886 1.299526 1.355044 1.409503 1.428575 1.474011 1.488371 1.831957 22.272636 22.313699 22.526706 22.556112 22.572964 22.584102 22.630399 22.663577 22.690567 22.712513 22.775815 22.787432 31.494558 31.502141 41.598785 29.115677 22.047247 22.047168 15.957405 15.958101 15.956792 15.958018 15.954724 15.955326 15.954958 15.955508 15.956450 15.953827 15.955365 15.954727 2.544566 1.844466 1.850760 1.604230 1.618368 1.623128 1.728297 1.661500 1.789121 1.634464 1.432535 1.570945 1.535958 1.399396 1.338780 1.446896 1.339542 1.380008 1.576056 1.473404 1.310177 1.473051 1.187785 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13227 0.85941 0.93879 0.91252 0.95808 1.16998 1.31933 0.16686 0.38417 0.47362 1.15902 0.83142 0.80955 0.75734 0.98070 0.95968 1.21599 0.22273 0.21334 0.55645 1.15902 0.83144 0.80877 0.75651 0.98330 1.13212 1.04209 0.24327 0.43905 0.30576 1.17450 0.81401 0.77890 0.30636 0.78646 0.91601 0.81607 -0.07732 -0.06253 0.17451 1.17439 0.81408 0.76584 0.32980 0.78276 0.84218 0.92262 -0.01196 0.11891 -0.05042 1.17422 0.81416 0.73768 0.53206 0.91112 0.90236 0.85287 0.12116 0.21117 0.28767 1.17446 0.81408 0.76941 0.31651 0.94548 0.82456 0.77981 -0.24661 -0.06751 0.16723 1.17437 0.81409 0.75150 0.52599 0.90955 0.82765 0.88459 0.09882 0.17934 0.16897 1.17438 0.81410 0.75220 0.54514 0.89341 0.83709 0.88763 0.05714 0.21770 0.18568 1.17430 0.81418 0.74324 0.54235 0.89384 0.92765 0.82232 0.05906 0.19663 0.26254 1.17443 0.81415 0.76798 0.31483 0.82753 0.82269 0.90661 -0.04396 0.05282 -0.13738 1.17432 0.81417 0.74383 0.53732 0.89068 0.85568 0.88503 0.11558 0.24665 0.13706 1.17432 0.81419 0.74444 0.53243 0.90630 0.84382 0.88183 0.17829 0.18983 0.12691 1.17429 0.81421 0.74112 0.54056 0.90227 0.90408 0.83481 0.13137 0.13712 0.27272 1.17443 0.81417 0.75752 0.50688 0.92733 0.91364 0.75881 0.06731 -0.00352 0.24114 0.51143 0.23476 0.51272 0.22753 0.51227 0.23704 0.51211 0.23637 0.51502 0.26777 0.51498 0.26766 0.51522 0.27074 0.51669 0.26500 0.49618 0.20047 0.49599 0.19924 0.49600 0.20053 0.49590 0.20064 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 26 27 O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.315044 -0.706227 -0.701328 0.373013 0.311800 -0.544485 0.522592 -0.334858 -0.364459 -0.436100 0.500313 -0.400324 -0.392347 -0.452560 -0.157720 0.253816 0.259741 0.250699 0.251516 0.217203 0.217359 0.214041 0.218304 0.303356 0.304768 0.303468 0.303462 0.00000 -8.91602100e-01 -1.62546949e+00 -9.76420073e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2662 -4.1315 -0.2482 4.7188 -59.4874 -79.6307 -87.5066 1.0177 1.0014 -1.2896 16.0542 -4.0891 -11.9651 1.0177 1.0014 -1.2896 -78.8479 -18.4737 -10.0260 27.2055 -57.4970 -10.7224 -25.2920 2.6336 -8.1040 25.5274 -3349.1599 -706.5187 -317.4323 97.7722 78.9170 -95.4723 31.2629 15.0389 -20.5731 -720.4242 -786.8145 -184.5126 -25.9319 -29.0749 5.3495 0 -648.3522022 5.606E-9 5.369E-5 11.9358965,-3.0401669,-8.8957296,0.7566625,0.7445482,-0.9587765 C01 [X(C12H12N2O1)] -0.8916021 -1.6254695 -0.097642 @ 0.000090711 0.000201961 -0.000040467 0.000019741 -0.000018278 -0.000091849 -0.000063194 0.000024849 0.000029791 0.000123973 -0.000093994 0.000041978 -0.000236183 -0.000182855 0.000059123 -0.000027864 0.000024379 0.000010918 -0.000019027 0.000053155 0.000002562 0.000105332 0.000042168 -0.000033827 0.000029446 0.000047166 -0.000004681 -0.000055042 -0.000019021 -0.000040085 0.000095365 -0.000006251 -0.000006719 -0.000064970 -0.000006542 0.000002549 -0.000037028 -0.000022357 -0.000001915 -0.000009445 0.000001803 0.000002499 0.000045815 0.000013121 0.000019232 0.000016844 -0.000004315 -0.000006026 -0.000026740 0.000000727 0.000000185 -0.000002520 -0.000010294 0.000010819 0.000001935 -0.000004598 -0.000000084 0.000001034 0.000000712 -0.000007608 0.000004814 -0.000006411 0.000007286 -0.000004337 -0.000002323 -0.000002707 -0.000006764 -0.000003854 -0.000006471 -0.000004903 0.000003815 0.000030840 0.000002000 -0.000002916 0.000035097 0.000011375 -0.000014771 -0.000009124 0.000009634 -0.000015076 -0.000001317 188.1411999999999 AuxInfo=1/0/N:15,14,10,12,13,8,9,6,11,7,5,4,3,2,1/E:(4,5)(6,7)/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/rA:27ONNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s4;s2s6;s5;s5;s4;s3;s8s11;s9s11;s7;s10s14;s6;s8;s9;s10;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000075871 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,14,10,12,13,8,9,6,11,7,5,4,3,2,1/E:(4,5)(6,7)/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/rA:27ONNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s4;s2s6;s5;s5;s4;s3;s8s11;s9s11;s7;s10s14;s6;s8;s9;s10;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1457.inp" -scrdir="/scratch/" chk=000075871-Freq.chk nprocshared=4 mem=3GB #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 000075871 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000055 0.016013 0.006124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.378226e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.7122050089 174 408 174 53 53 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 27 27 27 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 0 0 188.1411999999999 AuxInfo=1/0/N:15,14,10,12,13,8,9,6,11,7,5,4,3,2,1/E:(4,5)(6,7)/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/rA:27ONNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s4;s2s6;s5;s5;s4;s3;s8s11;s9s11;s7;s10s14;s6;s8;s9;s10;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927642 0.000000 5.661901 7.994104 0.000000 1.417809 3.726364 6.558407 0.000000 1.424366 5.224650 4.241643 2.463401 0.000000 2.484375 2.444466 6.438317 1.410665 2.923776 0.000000 3.769006 1.398163 7.704306 2.448337 4.341904 1.424243 0.000000 2.479067 5.251793 3.742428 3.123879 1.413640 3.259181 4.552669 0.000000 2.427941 6.104505 3.743009 3.560262 1.410029 3.931256 5.338444 2.446925 0.000000 2.393248 4.253039 7.879665 1.414352 3.699649 2.467466 2.854885 4.338782 4.758569 0.000000 4.263519 6.919744 1.398757 5.182541 2.842890 5.161179 6.483955 2.464178 2.463045 6.492716 0.000000 3.756728 6.139316 2.455304 4.473587 2.442970 4.418464 5.669401 1.408304 2.823976 5.734730 1.426418 0.000000 3.724839 6.890960 2.455666 4.792369 2.443016 4.941366 6.324561 2.826103 1.409838 6.061465 1.425041 2.450181 0.000000 4.232687 2.452437 8.863391 2.817425 5.147368 2.460108 1.425204 5.459684 6.207673 2.462241 7.578354 6.713065 7.340071 0.000000 3.687519 3.733483 8.922396 2.424227 4.875707 2.822964 2.451968 5.357087 5.952080 1.410999 7.565024 6.724594 7.211675 1.410443 0.000000 2.744226 2.688282 5.559673 2.179176 2.624706 1.095307 2.190765 2.811211 3.451311 3.456043 4.361883 3.721775 4.233535 3.456099 3.918160 0.000000 2.720967 4.925690 4.629039 2.986124 2.176120 3.098633 4.195768 1.095141 3.436925 4.016331 3.457069 2.176836 3.921146 4.979944 4.892430 2.892388 0.000000 2.625999 6.425345 4.636020 3.740330 2.164081 4.250334 5.589648 3.431612 1.094438 4.772241 3.459534 3.918251 2.184089 6.332678 5.975186 3.923289 4.330202 0.000000 2.581345 5.345595 8.187320 2.172049 3.977668 3.447729 3.947492 4.711505 4.945009 1.092865 6.794597 6.099377 6.282748 3.462249 2.198380 4.343973 4.440220 4.857094 0.000000 4.644076 6.493966 2.695609 5.208338 3.434612 5.039082 6.151969 2.170356 3.920888 6.411227 2.188214 1.096956 3.447099 7.201763 7.298114 4.349065 2.501754 5.015100 6.809783 0.000000 4.597289 7.716647 2.697640 5.688855 3.433976 5.837030 7.196325 3.922896 2.172215 6.923981 2.187456 3.447584 1.096835 8.215922 8.081395 5.111671 5.017891 2.513780 7.099378 4.359265 0.000000 5.328755 2.695699 9.834537 3.913817 6.224493 3.454883 2.189143 6.473721 7.273771 3.452865 8.581706 7.689050 8.379909 1.096403 2.180738 4.365501 5.939004 7.387446 4.368709 8.111637 9.246645 0.000000 4.559867 4.616456 9.936872 3.418987 5.830592 3.919092 3.441962 6.326634 6.891922 2.168734 8.568717 7.714189 8.187754 2.167949 1.096131 5.014285 5.814436 6.846147 2.530485 8.269976 9.042090 2.499953 0.000000 5.827192 1.015213 8.976888 4.548656 6.211326 3.368073 2.105404 6.227090 7.102211 4.851493 7.923813 7.118382 7.903409 2.664785 4.064912 3.700347 5.831579 7.383560 5.933745 7.421330 8.717716 2.475614 4.775963 0.000000 5.061150 1.015329 7.365540 4.057706 5.083306 2.656943 2.108118 5.013279 5.838070 4.851716 6.397867 5.702493 6.448268 3.376019 4.555675 2.467197 4.813894 6.238331 5.925441 6.020309 7.233014 3.708077 5.509292 1.744078 0.000000 6.249178 8.267188 1.015210 7.054423 4.840674 6.861374 8.056282 4.071459 4.566103 8.361048 2.107879 2.671297 3.377786 9.228597 9.345500 5.979447 4.787897 5.527484 8.701209 2.479329 3.709454 10.162096 10.357858 9.219947 7.613202 0.000000 6.236861 8.677554 1.015212 7.202595 4.841826 7.110619 8.395844 4.566821 4.074289 8.524468 2.107879 3.377971 2.672905 9.562330 9.601073 6.216582 5.522695 4.799676 8.794993 3.707577 2.482996 10.543492 10.614165 9.663303 8.024261 1.742708 0.000000 C12H12N2O 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 0 0 188.1411999999999 AuxInfo=1/0/N:15,14,10,12,13,8,9,6,11,7,5,4,3,2,1/E:(4,5)(6,7)/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/rA:27ONNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s4;s2s6;s5;s5;s4;s3;s8s11;s9s11;s7;s10s14;s6;s8;s9;s10;s12;s13;s14;s15;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3934998 0.2915523 0.2608518 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= 6555 NPrTT= 33762 LenC2= 5923 LenP2D= 19972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.47D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -648.105150168432 -648.187479433204 -0.082329264771 -648.322556252509 -0.135076819305 -648.322957919687 -0.000401667178 -648.350887874983 -0.027929955296 -648.352084702313 -0.001196827330 -648.352137365835 -0.000052663522 -648.352161293043 -0.000023927208 -648.352189006637 -0.000027713594 -648.352188765088 0.000000241549 -648.352189416783 -0.000000651695 -648.352189508719 -0.000000091936 -648.352189517538 -0.000000008820 -648.352189517975 -0.000000000436 -648.352189518111 -0.000000000136 -648.352189518117 -0.000000000006 -648.352189518 16 6.450568281223e+02 -3.289783496781e+03 1.106662274132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595571. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.63D-15 1.19D-09 XBig12= 4.45D+02 1.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 8.76D+01 1.42D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 4.27D-01 9.90D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 2.20D-04 1.57D-03. 59 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 6.39D-08 3.36D-05. 9 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 5.56D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 1.04D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.851 12.978 137.252 -11.442 4.952 95.644 379.105 33.241 290.590 -30.357 15.945 179.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1179S Fri Jun 9 13:02:20 2017 -18.78127 -14.00610 -13.99984 -9.95106 -9.94874 -9.94583 -9.94329 -9.90191 -9.90058 -9.90029 -9.89950 -9.89372 -9.88622 -9.88431 -9.87909 -0.96083 -0.83808 -0.83147 -0.76172 -0.74423 -0.67492 -0.67042 -0.65643 -0.63708 -0.56533 -0.55827 -0.53880 -0.52465 -0.48785 -0.47445 -0.46980 -0.46625 -0.42791 -0.41829 -0.39841 -0.39076 -0.38776 -0.37231 -0.36923 -0.35651 -0.34026 -0.33797 -0.32038 -0.31179 -0.30887 -0.29476 -0.28913 -0.25602 -0.24167 -0.22260 -0.19204 -0.16488 -0.15808 -0.03456 -0.01998 -0.00824 0.00009 0.05576 0.06475 0.08070 0.09980 0.10609 0.10828 0.11413 0.12261 0.13344 0.15136 0.15736 0.15931 0.16452 0.16695 0.16840 0.17512 0.21264 0.21818 0.22570 0.23551 0.24534 0.25260 0.27656 0.28662 0.29072 0.29505 0.30179 0.31217 0.31373 0.32933 0.33515 0.34830 0.35232 0.35647 0.36679 0.37214 0.37756 0.38058 0.38578 0.39355 0.40026 0.40716 0.41111 0.41160 0.41984 0.42761 0.43691 0.44077 0.44199 0.45005 0.45933 0.46879 0.47640 0.48605 0.50822 0.52099 0.53238 0.54389 0.55610 0.62014 0.62394 0.63024 0.63934 0.64757 0.64819 0.65767 0.67448 0.69131 0.70727 0.72095 0.74241 0.79427 0.80276 0.81180 0.89182 0.89434 0.90865 0.91748 0.92823 0.93765 0.94467 0.96451 0.98722 1.00046 1.01508 1.05266 1.06334 1.07078 1.12069 1.14217 1.15820 1.17371 1.19381 1.21884 1.26389 1.29953 1.35505 1.40951 1.42858 1.47401 1.48837 1.83195 22.27264 22.31370 22.52671 22.55611 22.57296 22.58410 22.63040 22.66358 22.69057 22.71251 22.77582 22.78743 31.49456 31.50214 41.59879 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 26 27 O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.315049 -0.706235 -0.701337 0.373046 0.311808 -0.544523 0.522596 -0.334887 -0.364463 -0.436095 0.500322 -0.400297 -0.392353 -0.452549 -0.157726 0.253817 0.259750 0.250699 0.251514 0.217202 0.217358 0.214040 0.218308 0.303358 0.304769 0.303466 0.303461 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 O N N C C C C C C C C C C C C -0.315049 -0.098108 -0.094410 0.373046 0.311808 -0.290706 0.522596 -0.075137 -0.113764 -0.184581 0.500322 -0.183095 -0.174995 -0.238509 0.060582 0.00000 9.17893602e-01 1.60970153e+00 -1.14187577e-01 2.22851308e+02 1.29776237e+01 1.37252367e+02 -1.14420697e+01 4.95215600e+00 9.56441907e+01 0.0006 0.0007 0.0009 4.0789 5.4571 12.2304 23.2646 42.6052 59.3982 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 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|A|A|A|A|A|A 23.1991 42.5990 59.3841 147.6949 198.0615 218.9464 263.5541 296.7433 326.0096 333.3081 338.7468 353.6921 366.7089 390.7069 412.9455 415.4463 449.7433 498.9239 520.0509 527.4191 576.2151 608.3158 637.5581 684.6606 692.1981 723.0705 771.7761 785.2645 805.5785 822.7076 834.0598 847.4920 855.0913 930.6659 944.6178 947.3468 953.8754 978.0189 995.5945 1015.0249 1034.5288 1090.0310 1120.4531 1134.0846 1164.9762 1174.1649 1199.5591 1292.0406 1299.8195 1311.4278 1324.2373 1378.3551 1397.4853 1433.5072 1458.1315 1490.5861 1504.7685 1585.5811 1598.3641 1623.0715 1630.2343 1639.4410 1644.5433 3121.3885 3121.5171 3125.5057 3141.8772 3145.6394 3156.4843 3165.2362 3178.1488 3569.6603 3570.8185 3710.8770 3711.0231 4.5262 4.0707 4.8719 4.9078 4.5880 3.4763 4.8326 4.8099 1.2952 1.2537 4.2117 1.0489 1.0451 3.2868 3.2625 2.7704 2.7927 2.9242 6.6295 6.5723 4.3631 4.4690 6.8140 1.9484 4.0608 4.0369 1.4789 5.4146 1.2795 1.8414 5.2691 1.5038 1.7452 1.4175 1.5658 2.0073 1.3127 6.0290 2.7588 1.4265 1.5744 1.3981 1.1964 1.8302 1.1862 1.2315 2.5296 1.4650 1.3645 3.0799 2.5667 5.7170 8.4472 3.5370 3.0973 3.1469 3.0651 7.2035 6.7443 4.1573 2.4921 1.2851 1.6294 1.0887 1.0871 1.0890 1.0915 1.0939 1.0952 1.0955 1.0961 1.0447 1.0449 1.1040 1.1041 0.0014 0.0044 0.0101 0.0631 0.1060 0.0982 0.1978 0.2495 0.0811 0.0821 0.2847 0.0773 0.0828 0.2956 0.3278 0.2817 0.3328 0.4289 1.0564 1.0772 0.8535 0.9743 1.6319 0.5381 1.1464 1.2435 0.5190 1.9672 0.4892 0.7343 2.1596 0.6364 0.7518 0.7234 0.8232 1.0614 0.7037 3.3977 1.6111 0.8659 0.9928 0.9787 0.8850 1.3869 0.9485 1.0003 2.1446 1.4409 1.3583 3.1209 2.6519 6.3995 9.7198 4.2824 3.8800 4.1196 4.0891 10.6702 10.1516 6.4527 3.9023 2.0351 2.5965 6.2497 6.2408 6.2676 6.3483 6.3773 6.4294 6.4668 6.5231 7.8435 7.8495 8.9574 8.9583 1.9792 0.1906 1.0549 2.6371 2.0405 8.5792 1.4718 2.8100 261.1837 294.2107 57.9349 0.8290 0.0184 0.7547 7.5671 0.6515 5.6784 19.1516 0.7872 0.7658 4.8065 3.5314 0.4395 28.1604 1.0605 2.6174 55.9547 22.8426 2.2199 84.4580 8.4634 2.1852 39.9594 5.4023 16.8915 36.6943 1.9572 4.7044 5.8925 0.0618 17.9647 16.8214 23.3486 50.8206 37.2149 12.0893 334.5986 45.1914 11.0512 27.7396 40.9073 5.1436 15.7465 2.2550 46.1262 177.8014 270.6612 17.1924 104.1488 148.0378 0.4475 233.9074 230.4589 14.2393 16.3202 34.2163 18.7965 20.4717 8.9292 3.8826 6.1507 53.5858 75.7416 20.2692 17.8594 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.04 0.20 0.11 0.00 -0.03 -0.05 0.07 -0.14 0.00 -0.03 0.07 -0.01 -0.03 0.12 0.05 -0.02 0.08 0.06 0.00 -0.03 0.09 -0.12 0.16 -0.11 0.09 -0.01 -0.04 -0.01 -0.04 -0.03 0.04 -0.05 0.07 -0.09 0.07 -0.13 0.13 -0.09 0.01 0.01 -0.15 -0.03 0.01 -0.15 0.08 -0.03 0.17 0.17 -0.22 0.25 -0.19 0.16 -0.04 -0.07 -0.02 -0.03 0.15 -0.16 0.10 -0.21 0.22 -0.19 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