Gaussian 09 GINC-KIMIK2032 CBGUSER 000129667 EM64L-G09RevD.01 5-Jul-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 140.09839999999997 0 1 AuxInfo=1/0/N:7,8,9,10,4,6,5,11,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7880.inp" -scrdir="/scratch/" chk=000129667.chk nprocshared=4 mem=7GB #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 000129667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 23 3 6 20 21 22 5 6 12 13 7 8 14 15 9 16 10 17 11 18 11 19 1.361 0.9727 1.4268 1.4591 1.0194 1.0197 1.0192 1.4911 1.5353 1.0983 1.0983 1.3947 1.395 1.0987 1.0984 1.3948 1.0868 1.3949 1.0868 1.3949 1.0867 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 6 2 2 21 5 5 5 6 6 12 4 4 7 2 2 2 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 6 20 20 21 22 22 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 108.905 108.2115 109.3416 109.851 109.4966 108.7944 105.8405 112.1175 109.6331 109.5745 109.9481 109.8848 105.4678 119.9985 119.9979 120.0036 111.5774 110.3071 109.7009 109.0216 109.0104 107.1088 119.9986 120.7079 119.2934 120.0018 120.7061 119.292 120.0042 119.2796 120.7162 119.9938 119.6687 120.3375 119.9803 120.0218 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 20 20 3 3 3 20 20 20 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 3 3 3 3 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 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 9 10 21 22 21 22 4 14 15 4 14 15 7 8 7 8 7 8 2 14 15 2 14 15 2 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 1 10 1 10 1 9 1 9 0.0115 179.9982 68.9587 -175.8044 -50.6682 64.5687 -178.9591 -57.6228 60.1322 -59.6532 61.683 179.438 -90.0101 89.9941 32.4003 -147.5954 147.7015 -32.2942 -178.8875 59.0327 -57.5767 58.8812 -63.1986 -179.808 -56.7758 -178.8557 64.5349 -179.9899 0.1276 0.0059 -179.8767 179.9944 -0.1153 -0.0013 179.8889 -0.0091 -179.9707 179.8751 -0.0865 0.0 179.9709 -179.8918 0.079 179.9945 0.0078 -0.0445 179.9688 -179.9899 -0.0032 0.0394 -179.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3808 LenP2D= 13329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.70D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00677 0.00788 0.00905 0.01174 0.01639 0.02153 0.02156 0.02156 0.02156 0.02157 0.02158 0.02162 0.02165 0.02207 0.02636 0.04220 0.04426 0.05509 0.05564 0.09083 0.09303 0.12595 0.12641 0.12865 0.15587 0.16000 0.16001 0.16001 0.16009 0.16164 0.17292 0.21377 0.21961 0.21974 0.22435 0.23001 0.24046 0.24980 0.25203 0.29005 0.33331 0.33859 0.33868 0.33878 0.34161 0.35162 0.35183 0.35200 0.35261 0.37084 0.40793 0.42182 0.42582 0.44383 0.44427 0.45793 0.46276 0.46507 0.47702 0.48203 0.51705 0.52915 RFO step: Lambda=-7.11932624D-07. 1 2 3 0.00156802 0.00000379 0.00000000 0.00000871 0.00000802 0.00000802 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.66277 1.86931 2.68724 2.79795 1.95509 1.94118 1.92713 2.87317 2.93024 2.09665 2.08947 2.67747 2.68468 2.11212 2.08528 2.67033 2.07299 2.66262 2.07267 2.67380 2.07533 2.67132 2.06748 1.93195 1.98341 1.98828 1.94805 2.06520 1.98352 2.01894 1.95504 1.91933 1.93823 1.90169 1.88026 1.86657 2.11662 2.10860 2.05738 1.91631 1.97285 1.87559 1.90599 1.92573 1.86659 2.11911 2.08483 2.07922 2.12206 2.08212 2.07899 2.08505 2.09638 2.10175 2.08439 2.12259 2.07620 2.14480 2.04000 2.09837 0.00529 -3.14103 1.43773 -2.39048 -0.81986 1.63511 3.06372 -1.08657 0.96881 -0.94170 1.19120 -3.03661 -1.58534 1.51876 0.53205 -2.64703 2.59460 -0.58448 -3.12303 0.98798 -1.05891 1.03263 -1.13955 3.09675 -0.98644 3.12457 1.07768 3.10399 -0.04402 -0.00118 3.13400 -3.10361 0.04158 0.00174 -3.13627 -0.00108 3.13628 -3.13628 0.00108 -0.00001 -3.13753 3.13800 0.00048 3.13957 0.00285 0.00222 -3.13449 -3.13931 -0.00232 -0.00169 3.13531 -0.00008 0.00004 0.00036 -0.00013 0.00022 0.00015 0.00000 0.00004 0.00009 0.00002 0.00002 0.00011 0.00002 0.00015 0.00002 -0.00008 0.00004 0.00001 0.00004 0.00011 0.00003 0.00004 0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00010 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00008 -0.00008 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00008 0.00006 0.00003 0.00004 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00014 0.00012 -0.00123 -0.00033 0.00060 0.00022 -0.00044 0.00006 0.00011 0.00009 0.00004 0.00015 -0.00008 0.00040 0.00006 -0.00021 0.00008 -0.00007 0.00013 -0.00001 0.00008 0.00005 0.00001 -0.00025 0.00095 0.00078 0.00054 0.00137 0.00170 0.00209 0.00010 -0.00032 -0.00012 0.00022 -0.00021 0.00036 0.00017 -0.00002 -0.00016 0.00015 0.00004 -0.00030 -0.00025 0.00040 -0.00003 0.00017 -0.00002 -0.00015 0.00009 0.00001 -0.00009 -0.00009 0.00019 -0.00009 -0.00003 -0.00008 0.00011 0.00019 -0.00022 0.00003 -0.00004 -0.00001 -0.00349 0.00426 -0.00580 0.00195 0.00014 -0.00004 -0.00025 0.00252 0.00233 0.00212 -0.00096 -0.00141 -0.00084 -0.00129 -0.00068 -0.00113 -0.00038 -0.00036 -0.00041 -0.00018 -0.00016 -0.00022 -0.00060 -0.00058 -0.00064 -0.00041 -0.00038 0.00002 0.00005 0.00037 0.00030 -0.00005 -0.00013 0.00008 0.00000 0.00006 -0.00002 -0.00002 0.00001 0.00005 0.00008 -0.00013 -0.00016 -0.00005 -0.00008 0.00010 0.00014 0.00007 0.00010 -0.00006 -0.00002 0.00074 -0.00025 -0.00013 -0.00019 0.00011 0.00003 0.00015 -0.00006 0.00002 0.00008 0.00010 0.00012 0.00005 0.00000 0.00005 0.00008 0.00001 0.00024 0.00000 0.00005 0.00003 0.00005 -0.00022 -0.00066 -0.00020 0.00029 0.00056 0.00096 -0.00012 0.00002 -0.00013 -0.00018 0.00035 0.00007 -0.00010 0.00016 -0.00005 0.00007 0.00005 0.00014 0.00013 -0.00012 -0.00029 -0.00003 -0.00005 0.00008 0.00010 0.00006 -0.00016 0.00010 0.00006 -0.00016 -0.00003 0.00001 0.00003 0.00016 -0.00007 -0.00009 -0.00010 -0.00020 -0.00187 0.00099 -0.00077 0.00209 0.00237 0.00263 0.00240 0.00106 0.00132 0.00109 -0.00100 -0.00080 -0.00130 -0.00109 -0.00128 -0.00108 0.00066 0.00046 0.00081 0.00085 0.00064 0.00099 0.00067 0.00046 0.00081 0.00003 0.00008 -0.00018 -0.00012 -0.00005 0.00000 0.00015 0.00019 0.00005 0.00013 -0.00001 0.00008 0.00000 -0.00003 -0.00004 -0.00007 0.00001 0.00011 -0.00007 0.00003 -0.00004 -0.00013 -0.00001 -0.00011 -0.00020 0.00010 -0.00048 -0.00057 0.00047 0.00003 -0.00034 0.00009 0.00026 0.00003 0.00007 0.00023 0.00003 0.00052 0.00011 -0.00021 0.00013 0.00001 0.00014 0.00023 0.00008 0.00011 0.00004 -0.00020 0.00072 0.00009 0.00032 0.00162 0.00221 0.00300 -0.00003 -0.00031 -0.00024 0.00004 0.00014 0.00043 0.00007 0.00014 -0.00022 0.00021 0.00009 -0.00016 -0.00011 0.00028 -0.00032 0.00014 -0.00007 -0.00007 0.00019 0.00007 -0.00026 0.00001 0.00025 -0.00026 -0.00007 -0.00007 0.00014 0.00035 -0.00029 -0.00005 -0.00014 -0.00021 -0.00537 0.00527 -0.00659 0.00405 0.00251 0.00259 0.00215 0.00358 0.00365 0.00321 -0.00197 -0.00221 -0.00214 -0.00239 -0.00196 -0.00221 0.00029 0.00010 0.00039 0.00067 0.00048 0.00077 0.00006 -0.00012 0.00017 -0.00038 -0.00030 -0.00015 -0.00007 0.00033 0.00030 0.00010 0.00007 0.00013 0.00013 0.00005 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00012 -0.00005 -0.00012 -0.00005 0.00006 0.00000 0.00006 0.00000 2.66256 1.86941 2.68675 2.79738 1.95556 1.94121 1.92679 2.87327 2.93050 2.09668 2.08954 2.67771 2.68471 2.11264 2.08539 2.67013 2.07312 2.66263 2.07280 2.67403 2.07541 2.67143 2.06752 1.93175 1.98412 1.98837 1.94837 2.06682 1.98573 2.02194 1.95501 1.91902 1.93799 1.90173 1.88041 1.86700 2.11669 2.10874 2.05716 1.91652 1.97295 1.87543 1.90588 1.92602 1.86628 2.11925 2.08476 2.07916 2.12226 2.08219 2.07874 2.08506 2.09663 2.10149 2.08432 2.12251 2.07634 2.14515 2.03971 2.09832 0.00515 -3.14124 1.43236 -2.38521 -0.82645 1.63916 3.06623 -1.08398 0.97095 -0.93812 1.19485 -3.03340 -1.58731 1.51655 0.52991 -2.64942 2.59264 -0.58669 -3.12274 0.98808 -1.05851 1.03330 -1.13906 3.09752 -0.98638 3.12445 1.07785 3.10360 -0.04432 -0.00133 3.13393 -3.10328 0.04188 0.00183 -3.13620 -0.00095 3.13641 -3.13623 0.00113 -0.00004 -3.13755 3.13800 0.00049 3.13945 0.00280 0.00210 -3.13455 -3.13925 -0.00232 -0.00163 3.13531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000057 0.006320 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236772e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 23 3 6 20 21 22 5 6 12 13 7 8 14 15 9 16 10 17 11 18 11 19 1.4091 0.9892 1.422 1.4806 1.0346 1.0272 1.0198 1.5204 1.5506 1.1095 1.1057 1.4169 1.4207 1.1177 1.1035 1.4131 1.097 1.409 1.0968 1.4149 1.0982 1.4136 1.0941 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 3 3 6 2 2 21 5 5 5 6 6 12 4 4 7 2 2 2 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 23 6 20 20 21 22 22 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 110.6925 113.6408 113.9202 111.6152 118.3271 113.6471 115.6767 112.0154 109.9696 111.0526 108.9588 107.7311 106.9467 121.2736 120.814 117.879 109.7963 113.0361 107.4633 109.2052 110.3365 106.9479 121.4162 119.452 119.1307 121.5853 119.2969 119.1175 119.4648 120.1136 120.4212 119.4266 121.6152 118.9578 122.8882 116.8835 120.2278 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 23 23 6 6 20 20 3 3 3 20 20 20 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 3 3 3 3 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 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 9 10 21 22 21 22 4 14 15 4 14 15 7 8 7 8 7 8 2 14 15 2 14 15 2 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 1 10 1 10 1 9 1 0.3031 -179.9677 82.376 -136.9645 -46.9745 93.6849 175.5381 -62.2559 55.5086 -53.9554 68.2506 -173.9849 -90.8335 87.0183 30.4842 -151.6639 148.6599 -33.4883 -178.9363 56.6071 -60.6709 59.1654 -65.2912 177.4308 -56.5187 179.0247 61.7467 177.8453 -2.5223 -0.0676 179.5649 -177.8235 2.3822 0.0994 -179.6949 -0.062 179.6955 -179.6956 0.0618 -0.0007 -179.7671 179.794 0.0276 179.8839 0.1635 0.1272 -179.5932 -179.8695 -0.1327 -0.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:7,8,9,10,4,6,5,11,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.806944 0.000000 8.593055 1.426822 0.000000 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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 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 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13223 0.85950 0.94675 0.88067 1.06851 1.12242 1.29573 0.29333 0.30857 0.50465 1.15948 0.83081 0.85361 0.77058 0.90208 1.16302 0.93921 0.12023 0.33335 0.19082 1.15953 0.83084 0.86276 0.79490 0.94102 1.10182 0.97340 0.17747 0.38185 0.28947 1.17420 0.81414 0.72223 0.67892 0.87627 0.94156 0.88749 0.10085 0.23328 0.14317 1.17432 0.81398 0.75466 0.35683 0.90356 0.92153 0.79514 -0.13500 -0.27575 0.16317 1.17433 0.81418 0.73925 0.59530 0.79016 0.95483 0.89661 0.01975 0.28240 0.12349 1.17436 0.81401 0.75246 0.52628 0.91188 0.93890 0.78161 0.11044 0.16105 0.23689 1.17436 0.81402 0.75311 0.53275 0.91436 0.94069 0.77630 0.10234 0.15231 0.23721 1.17428 0.81410 0.74484 0.52089 0.92322 0.91252 0.82421 0.14790 0.09721 0.27056 1.17430 0.81410 0.74886 0.52107 0.91992 0.92699 0.80328 0.08452 0.13209 0.23604 1.17438 0.81403 0.77833 0.26727 0.77927 0.97581 0.81333 0.00774 -0.09102 0.17336 0.51846 0.28792 0.51477 0.25185 0.52229 0.29059 0.51566 0.23076 0.52102 0.24217 0.51980 0.23223 0.51953 0.26323 0.51557 0.23349 0.51993 0.25011 0.51693 0.24654 0.51052 0.21663 0.49404 0.15380 -0.7527 4.1069 -0.4672 4.2013 -58.4108 -58.8340 -70.7561 -4.1025 2.8871 2.5739 4.2561 3.8330 -8.0891 -4.1025 2.8871 2.5739 -33.1417 -3.3134 -4.4961 20.0695 84.2961 1.2150 9.9845 3.6239 0.0806 0.5847 -2401.4375 -305.8463 -221.3403 -47.9124 13.3111 1.1272 -0.2797 21.3970 4.3948 -489.9905 -561.5584 -94.3558 56.2741 11.2128 -12.7019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:7,8,9,10,4,6,5,11,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.931201 0.000000 8.818624 1.422025 0.000000 5.775054 2.480271 3.775060 0.000000 4.255502 3.837860 4.970790 1.520417 0.000000 6.485895 1.480613 2.429601 1.550618 2.546290 0.000000 3.753875 4.702732 5.770579 2.560423 1.416859 3.410778 0.000000 3.700593 4.660608 5.673404 2.557913 1.420671 3.373186 2.430694 0.000000 2.480456 6.015818 7.000423 3.864519 2.468099 4.639379 1.413080 2.818184 0.000000 2.405230 5.979878 6.916956 3.860950 2.469909 4.609293 2.821672 1.408996 2.452375 0.000000 1.409076 6.554680 7.498138 4.367564 2.847691 5.127165 2.442485 2.437352 1.414914 1.413604 0.000000 6.266836 2.713594 4.069611 1.109499 2.166767 2.180203 2.705531 3.423068 4.099978 4.607526 4.872451 0.000000 6.256186 2.671621 3.987425 1.105701 2.177624 2.161321 3.421260 2.729713 4.611005 4.117335 4.882718 1.780092 0.000000 6.311754 2.176367 2.774637 2.189488 2.766671 1.117688 3.178104 3.747348 4.335908 4.770666 5.009681 2.545953 3.087275 0.000000 6.355267 2.095351 2.631710 2.193490 2.810503 1.103481 3.843540 3.170415 4.868368 4.349582 5.071573 3.099355 2.510953 1.784921 0.000000 4.644546 4.606006 5.663630 2.767460 2.176994 3.503520 1.096980 3.428664 2.170109 3.918607 3.432563 2.500729 3.744769 3.090145 4.189108 0.000000 4.570006 4.523690 5.480322 2.758807 2.178591 3.432771 3.426847 1.096808 3.914965 2.166159 3.427609 3.751971 2.530718 4.068338 3.014335 4.338819 0.000000 2.746309 6.789619 7.735647 4.741076 3.459189 5.455467 2.181759 3.916381 1.098217 3.449444 2.186708 4.801357 5.559760 4.994443 5.772245 2.498101 5.013162 0.000000 2.597788 6.747285 7.615537 4.747078 3.467304 5.421804 3.915587 2.190531 3.435684 1.094064 2.166298 5.568009 4.837874 5.662428 4.996149 5.012459 2.516366 4.342686 0.000000 8.273720 1.034589 2.070163 2.664493 4.099850 2.095507 4.781620 5.127080 6.167300 6.438437 6.876921 2.455038 2.922415 2.556503 2.975834 4.475772 5.108272 6.846181 7.289080 0.000000 9.143825 2.112726 1.027228 4.321821 5.432022 2.932197 6.018426 6.259497 7.225958 7.426937 7.850761 4.468688 4.725770 2.891870 3.262333 5.769908 6.205971 7.846953 8.185747 2.443152 0.000000 9.600034 2.055595 1.019795 4.446400 5.709568 3.231759 6.627857 6.293574 7.863913 7.578725 8.278204 4.763136 4.433711 3.740937 3.280794 6.567230 5.945936 8.647633 8.199360 2.635456 1.732911 0.000000 0.989197 8.372371 9.256563 6.228787 4.725848 6.930035 3.941514 4.420184 2.540543 3.244848 1.987221 6.587664 6.818819 6.625651 6.908927 4.660175 5.374671 2.383935 3.569105 8.633719 9.491672 10.094116 0.000000 3.4526277 0.4041222 0.3893949 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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4095 NPrTT= 20770 LenC2= 3793 LenP2D= 13213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.60D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.848832406158 -495.916358038051 -0.067525631893 -496.052285980023 -0.135927941972 -496.055704145405 -0.003418165382 -496.063211155569 -0.007507010164 -496.063697602395 -0.000486446826 -496.063705063685 -0.000007461290 -496.063708737066 -0.000003673381 -496.063510921335 0.000197815731 -496.063511043657 -0.000000122322 -496.063511109730 -0.000000066073 -496.063511209738 -0.000000100008 -496.063511213900 -0.000000004162 -496.063511213972 -0.000000000072 -496.063511213999 -0.000000000028 -496.063511214003 -0.000000000004 -496.063511214 16 4.944018869052e+02 -2.311773575626e+03 7.438290010425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96116028e-01 1.61576430e+00 -1.83812142e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028320278 -0.016462409 0.008204271 0.003072745 -0.013669781 -0.007872439 -0.014910791 -0.001295720 0.007861172 -0.009662487 -0.000825419 -0.007534808 -0.013947696 0.002306242 -0.006209005 0.008096078 -0.007558626 -0.006344935 0.004238290 0.006324722 0.002261255 0.005966223 -0.004749610 0.002526356 -0.004978782 0.012029143 -0.000944648 0.004589995 -0.016456568 0.001961194 -0.015069572 0.002194473 -0.004301736 -0.002879505 0.006703319 -0.003019662 -0.004844436 -0.004971749 -0.000084295 0.006501578 0.010027227 0.008921335 -0.003191442 -0.003021057 0.002071727 -0.004010766 0.004739555 -0.001901728 -0.003654495 -0.004595440 -0.001569268 0.005499721 0.006845766 0.001459856 0.005353245 -0.003121917 0.001426302 0.002114333 0.010635838 -0.015848236 0.003088300 0.014632402 0.017307580 -0.009677516 -0.011865810 -0.001331779 0.009986704 0.012155418 0.002961491 0.028320278 0.008530020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -496.078559822889 -496.078633559220 -0.000073736330 -496.078632730027 0.000000829193 -496.078635713383 -0.000002983356 -496.078539680163 0.000096033220 -496.078539686321 -0.000000006158 -496.078539905193 -0.000000218872 -496.078539959818 -0.000000054625 -496.078539963312 -0.000000003494 -496.078539963399 -0.000000000087 -496.078539963430 -0.000000000031 -496.078539963432 -0.000000000002 -496.078539963 12 4.936023271449e+02 -2.292000546383e+03 7.346053164323e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.788968 -14.001988 -13.991136 -9.963867 -9.909993 -9.907115 -9.906848 -9.905043 -9.902057 -9.899823 -9.894490 -0.965651 -0.868332 -0.774880 -0.723055 -0.682557 -0.675652 -0.622308 -0.562697 -0.549524 -0.523073 -0.489390 -0.460744 -0.441441 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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 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 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 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0.24020 0.50722 0.25217 0.50076 0.23642 0.50023 0.20069 0.48563 0.16342 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 O N N C C C C C C C C H H H H H H H H H H H H -0.436935 -0.285389 -0.583916 -0.570567 0.503018 -0.334112 -0.389506 -0.383230 -0.385145 -0.346638 0.278262 0.190147 0.230676 0.191356 0.238616 0.229015 0.237122 0.215489 0.248259 0.240611 0.262827 0.299089 0.350951 0.00000 -4.73911457e-01 1.21122541e+00 -9.58183401e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2046 3.0786 -0.2435 3.3149 -54.3278 -58.4192 -70.3989 1.7101 1.2435 1.3884 6.7208 2.6295 -9.3503 1.7101 1.2435 1.3884 -39.3833 -7.8659 -2.1949 11.4761 58.5799 14.5048 3.0548 1.6911 0.5283 4.0635 -2403.5629 -313.2224 -222.6478 122.4237 -48.1741 16.3232 5.1394 15.1748 12.4531 -487.1903 -555.2582 -94.6837 42.7307 5.9149 -5.3576 0 -496.07854 6.997E-9 1.071E-4 4.9967705,1.9549377,-6.9517083,1.2714339,0.9245099,1.0322218 C01 [X(C8H12N2O1)] -0.4739115 1.2112254 -0.0958183 @ -0.000072789 -0.000120172 -0.000020695 0.000433824 -0.000176463 -0.000001031 -0.000425480 -0.000059649 0.000113446 -0.000049745 0.000038810 -0.000078006 -0.000089399 -0.000080952 -0.000053485 -0.000176544 -0.000085613 -0.000128475 0.000183438 0.000010602 0.000044091 0.000041535 0.000088069 0.000010787 -0.000204117 0.000099564 -0.000052701 0.000019311 -0.000071090 0.000005054 0.000147623 0.000063186 0.000038759 0.000032189 0.000047308 0.000019724 0.000024090 -0.000023579 -0.000002105 0.000036118 0.000085180 0.000123725 -0.000028576 -0.000022722 0.000022989 -0.000017693 0.000040310 -0.000003436 -0.000002157 -0.000046789 -0.000014919 0.000039610 0.000011743 0.000023094 0.000001188 -0.000021127 -0.000013178 -0.000045080 0.000140076 -0.000160494 0.000092197 0.000128200 0.000120379 0.000064320 -0.000092271 0.000014813 -0.000003862 0.000047379 -0.000008335 140.09839999999997 AuxInfo=1/0/N:7,8,9,10,4,6,5,11,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000129667 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:7,8,9,10,4,6,5,11,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8358.inp" -scrdir="/scratch/" chk=000129667-Freq.chk nprocshared=4 mem=7GB #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 000129667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 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 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 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 (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| 0.000446 0.000111 0.060037 0.022499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.124090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.7143751647 134 312 134 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:7,8,9,10,4,6,5,11,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.931200 0.000000 8.818624 1.422025 0.000000 5.775053 2.480271 3.775061 0.000000 4.255502 3.837860 4.970790 1.520416 0.000000 6.485894 1.480614 2.429601 1.550618 2.546290 0.000000 3.753874 4.702732 5.770579 2.560423 1.416858 3.410778 0.000000 3.700592 4.660608 5.673405 2.557913 1.420671 3.373186 2.430694 0.000000 2.480457 6.015818 7.000424 3.864518 2.468099 4.639379 1.413080 2.818184 0.000000 2.405229 5.979878 6.916956 3.860950 2.469909 4.609293 2.821672 1.408996 2.452375 0.000000 1.409076 6.554680 7.498138 4.367563 2.847691 5.127164 2.442484 2.437352 1.414914 1.413603 0.000000 6.266836 2.713593 4.069611 1.109499 2.166767 2.180203 2.705531 3.423068 4.099977 4.607526 4.872450 0.000000 6.256185 2.671620 3.987425 1.105702 2.177624 2.161321 3.421260 2.729713 4.611004 4.117334 4.882717 1.780092 0.000000 6.311754 2.176367 2.774637 2.189489 2.766671 1.117688 3.178104 3.747348 4.335908 4.770666 5.009681 2.545953 3.087275 0.000000 6.355267 2.095351 2.631710 2.193490 2.810504 1.103481 3.843540 3.170415 4.868368 4.349581 5.071573 3.099355 2.510953 1.784922 0.000000 4.644546 4.606005 5.663630 2.767460 2.176994 3.503520 1.096980 3.428665 2.170108 3.918607 3.432562 2.500730 3.744770 3.090145 4.189109 0.000000 4.570006 4.523690 5.480322 2.758807 2.178592 3.432771 3.426848 1.096808 3.914966 2.166159 3.427609 3.751971 2.530718 4.068339 3.014335 4.338819 0.000000 2.746309 6.789620 7.735647 4.741076 3.459189 5.455467 2.181759 3.916381 1.098217 3.449444 2.186707 4.801357 5.559760 4.994443 5.772245 2.498102 5.013162 0.000000 2.597787 6.747284 7.615537 4.747077 3.467304 5.421803 3.915587 2.190531 3.435684 1.094064 2.166298 5.568009 4.837874 5.662427 4.996149 5.012458 2.516366 4.342685 0.000000 8.273720 1.034588 2.070162 2.664494 4.099850 2.095507 4.781620 5.127080 6.167300 6.438436 6.876920 2.455037 2.922415 2.556502 2.975834 4.475771 5.108272 6.846181 7.289079 0.000000 9.143825 2.112726 1.027228 4.321821 5.432022 2.932197 6.018426 6.259497 7.225958 7.426937 7.850760 4.468688 4.725770 2.891869 3.262332 5.769908 6.205972 7.846953 8.185746 2.443152 0.000000 9.600033 2.055595 1.019795 4.446401 5.709569 3.231759 6.627856 6.293574 7.863913 7.578725 8.278204 4.763136 4.433711 3.740936 3.280794 6.567230 5.945936 8.647634 8.199360 2.635456 1.732911 0.000000 0.989198 8.372370 9.256563 6.228786 4.725847 6.930034 3.941514 4.420184 2.540543 3.244848 1.987222 6.587664 6.818819 6.625651 6.908927 4.660174 5.374671 2.383934 3.569105 8.633719 9.491671 10.094116 0.000000 C8H12N2O 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 0 140.09839999999997 AuxInfo=1/0/N:7,8,9,10,4,6,5,11,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:23ONNCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s5;s7;s8;s1s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.4526274 0.4041222 0.3893949 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= 4095 NPrTT= 20770 LenC2= 3793 LenP2D= 13213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.60D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 130 130 130 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.879992467283 -495.940243880845 -0.060251413562 -496.066623966147 -0.126380085302 -496.070132213225 -0.003508247078 -496.078005036392 -0.007872823167 -496.078557177862 -0.000552141470 -496.078569941879 -0.000012764016 -496.078573935256 -0.000003993377 -496.078551901500 0.000022033756 -496.078551899472 0.000000002027 -496.078552030602 -0.000000131130 -496.078552078458 -0.000000047856 -496.078552081648 -0.000000003190 -496.078552081735 -0.000000000087 -496.078552081765 -0.000000000030 -496.078552081760 0.000000000005 -496.078552082 16 4.936022148500e+02 -2.292000340065e+03 7.346051979685e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.40D+02 8.62D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 7.00D+01 2.25D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 2.80D-01 5.79D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 8.29D-05 9.91D-04. 37 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 6.41D-09 1.42D-05. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 6.31D-13 1.37D-07. 1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 3.47D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.275 -2.262 99.352 10.040 -1.874 65.407 239.922 -1.351 200.768 32.728 -4.074 104.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692.500S Wed Jul 5 07:47:29 2017 -18.78897 -14.00198 -13.99114 -9.96387 -9.90999 -9.90712 -9.90685 -9.90504 -9.90207 -9.89983 -9.89449 -0.96565 -0.86833 -0.77488 -0.72306 -0.68256 -0.67565 -0.62231 -0.56270 -0.54952 -0.52308 -0.48939 -0.46074 -0.44144 -0.43001 -0.41551 -0.39723 -0.38855 -0.37549 -0.36651 -0.35202 -0.32818 -0.32497 -0.30799 -0.29716 -0.28783 -0.27734 -0.22481 -0.19174 -0.17979 -0.17176 -0.03667 -0.02166 0.03448 0.06880 0.07381 0.08942 0.09933 0.11459 0.12939 0.14534 0.14547 0.15021 0.15670 0.15991 0.16981 0.18284 0.19003 0.19524 0.20540 0.22187 0.23762 0.25535 0.27052 0.28679 0.29818 0.31012 0.32105 0.33004 0.33484 0.34173 0.36211 0.36739 0.37324 0.38850 0.39368 0.41077 0.41638 0.42015 0.43710 0.43921 0.46339 0.47336 0.49189 0.50474 0.51654 0.52104 0.53743 0.55371 0.60963 0.63009 0.64722 0.66314 0.68985 0.70129 0.71469 0.72324 0.75176 0.76888 0.77959 0.86203 0.89494 0.91484 0.92276 0.94149 0.95229 0.97014 0.97868 0.99692 1.04430 1.05129 1.06962 1.09237 1.10692 1.16736 1.16815 1.18657 1.26145 1.33471 1.34665 1.43791 1.49635 1.71837 22.30430 22.51246 22.57562 22.57921 22.64103 22.67537 22.69866 22.78118 31.41398 31.48314 41.52133 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 O N N C C C C C C C C H H H H H H H H H H H H -0.436943 -0.285390 -0.583928 -0.570647 0.502990 -0.334100 -0.389654 -0.383110 -0.385102 -0.346676 0.278306 0.190170 0.230696 0.191357 0.238634 0.229031 0.237141 0.215453 0.248287 0.240613 0.262835 0.299092 0.350945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.085998 -0.044778 -0.022000 -0.149781 0.502990 0.095891 -0.160623 -0.145969 -0.169649 -0.098389 0.278306 0.00000 4.90091308e-01 1.20855973e+00 -1.37508637e-02 1.48275142e+02 -2.26232692e+00 9.93518124e+01 1.00395761e+01 -1.87362810e+00 6.54068204e+01 -10.7865 -6.8589 -0.0006 -0.0002 0.0005 14.7317 30.2071 59.6973 82.5196 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 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 29.0149 59.6122 82.4972 101.4331 165.9214 246.2347 299.3942 326.3766 344.9333 364.0643 402.8262 407.3227 411.1047 468.0870 503.3281 540.2744 636.6589 709.8790 722.6432 761.8569 797.7385 805.5742 826.3280 840.2031 928.3681 961.2822 1003.6543 1009.3026 1035.5906 1063.6617 1111.1042 1143.5864 1152.3847 1173.0562 1178.4123 1216.1526 1234.3386 1244.9344 1262.8650 1286.4053 1318.9614 1354.1483 1391.0588 1425.1888 1469.0394 1476.2821 1493.6229 1504.7511 1598.1083 1627.5996 1647.3756 2882.5483 2973.6278 3039.7637 3062.5469 3107.3173 3126.6448 3134.3352 3169.0765 3332.1938 3414.9058 3583.8376 3597.2704 3.4635 5.3752 1.9486 2.8122 4.7470 4.2833 2.6702 3.1197 1.1227 1.5309 2.8765 1.5265 2.8921 2.5951 4.5624 2.6435 6.7488 1.8809 2.6081 3.3824 1.1711 1.4168 2.8732 1.8907 1.3633 1.3556 2.7634 1.9199 2.9758 2.2257 1.3917 1.3731 2.4234 1.3030 1.1141 2.0777 1.6126 2.7981 1.2372 1.4130 1.2624 1.3777 6.1482 2.8219 1.1309 1.0916 1.0875 2.7784 6.4508 6.4900 1.0872 1.0717 1.0633 1.0929 1.0941 1.0874 1.0900 1.0959 1.0953 1.0743 1.0471 1.0660 1.0968 0.0017 0.0113 0.0078 0.0170 0.0770 0.1530 0.1410 0.1958 0.0787 0.1196 0.2750 0.1492 0.2880 0.3350 0.6810 0.4546 1.6117 0.5585 0.8024 1.1567 0.4391 0.5417 1.1559 0.7864 0.6923 0.7381 1.6401 1.1523 1.8803 1.4836 1.0123 1.0580 1.8962 1.0564 0.9115 1.8105 1.4476 2.5551 1.1625 1.3777 1.2940 1.4885 7.0095 3.3770 1.4380 1.4017 1.4294 3.7065 9.7069 10.1296 1.7383 5.2463 5.5398 5.9500 6.0463 6.1859 6.2784 6.3433 6.4812 7.0283 7.1945 8.0667 8.3622 0.0877 0.3086 7.0451 5.6760 0.5585 4.9885 4.8675 14.3773 143.0968 77.6104 9.9851 166.6976 4.5490 23.1204 25.0922 41.5897 0.6761 54.5464 16.6081 23.5200 0.9092 34.6814 12.1764 41.8994 0.3062 0.0688 2.1637 0.4862 21.2479 1.2187 49.4176 204.2310 2.6999 3.7619 4.3877 2.3222 1.8593 28.3447 1.5098 1.6742 10.5741 9.1355 13.8953 11.9677 12.4901 6.5300 7.1180 100.9247 8.9520 24.5893 4.9603 88.4049 40.7396 10.9778 33.5920 20.2328 19.5515 15.5790 6.7344 24.4129 24.4803 35.0815 3.2370 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.09 -0.02 0.00 0.00 0.00 -0.01 0.21 -0.05 0.00 -0.16 0.03 0.00 -0.10 0.03 -0.01 0.01 0.01 0.10 -0.07 -0.11 -0.09 -0.06 0.15 0.10 -0.01 -0.13 -0.09 0.00 0.13 0.01 0.03 -0.01 0.01 -0.24 0.16 0.00 -0.26 -0.09 -0.03 0.10 0.12 0.01 0.08 -0.11 0.17 -0.10 -0.20 -0.17 -0.08 0.25 0.18 0.01 -0.24 -0.17 0.03 0.22 -0.03 -0.09 0.13 -0.06 0.31 0.08 0.02 0.20 -0.16 0.08 0.11 -0.13 -0.14 0.05 0.26 0.05 0.05 0.08 0.20 0.06 0.21 -0.01 -0.05 -0.16 0.00 -0.04 -0.19 0.10 -0.06 -0.08 0.00 -0.03 -0.15 -0.03 -0.03 -0.14 -0.04 0.00 -0.02 -0.08 0.00 -0.01 -0.08 0.02 0.07 -0.03 -0.05 -0.16 -0.04 -0.04 -0.14 0.13 -0.10 -0.14 0.21 -0.09 -0.06 0.03 -0.04 -0.20 -0.04 -0.04 -0.18 -0.03 0.01 0.02 -0.11 0.01 0.05 -0.08 0.08 0.07 0.24 0.04 0.21 0.20 0.10 0.34 -0.15 0.05 0.31 0.01 0.05 -0.04 -0.01 0.17 -0.03 0.00 0.02 0.00 0.00 -0.04 0.01 0.00 -0.03 0.03 -0.01 -0.19 0.01 0.02 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