Gaussian 09 GINC-KIMIK2021 CBGUSER 000231548 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 142.09109999999998 0 1 AuxInfo=1/0/N:9,11,7,6,8,5,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s4;s5s6;s3s4;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28461.inp" -scrdir="/scratch/" chk=000231548.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000231548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 11 11 11 10 11 10 5 8 6 8 10 7 9 7 12 13 14 15 16 17 18 19 20 1.3818 1.4529 1.2103 1.3673 1.354 1.407 1.4106 1.4731 1.4132 1.4899 1.391 1.0949 1.0876 1.101 1.1042 1.0999 1.0999 1.0946 1.0946 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 5 6 6 8 3 3 7 4 4 7 5 5 6 3 3 4 5 5 5 15 15 16 1 1 2 1 1 1 18 18 19 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 8 8 10 10 7 9 9 7 12 12 6 13 13 4 14 14 15 16 17 16 17 17 2 4 4 18 19 20 19 20 20 116.2889 118.7347 118.7204 119.0825 122.197 121.8834 116.9764 121.1402 119.2507 119.6118 121.1375 119.0882 120.1972 120.7147 122.3226 116.7788 120.8986 112.032 111.4237 111.4286 107.0101 107.0131 107.6711 121.3529 110.1838 128.4633 109.5819 109.5819 102.4573 110.7259 112.0826 112.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 8 8 5 5 8 8 10 10 6 6 10 10 6 6 8 8 3 3 9 9 3 3 3 7 7 7 4 4 12 12 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 11 11 11 5 5 8 8 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 7 2 4 18 19 20 7 9 4 14 7 12 7 12 3 14 3 14 1 2 1 2 6 13 6 13 15 16 17 15 16 17 5 13 5 13 -0.0018 -179.9987 60.8442 -60.8392 -179.9974 0.0016 -179.9963 -0.0006 -179.9973 0.0008 -179.9974 -179.9995 0.0023 -0.0005 179.996 179.9998 -0.0037 179.9932 -0.0034 -0.0071 179.9963 -0.0013 179.9982 179.9965 -0.004 -0.0524 119.8017 -119.9138 179.9497 -60.1962 60.0883 0.0001 -179.9994 179.9982 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3342 LenP2D= 11870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.36D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00899 0.00992 0.01122 0.01386 0.01495 0.01713 0.01932 0.01969 0.02035 0.02055 0.02062 0.02120 0.02180 0.07320 0.07429 0.10107 0.10631 0.13736 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16113 0.16390 0.21897 0.23062 0.23456 0.24677 0.25000 0.25017 0.26987 0.28564 0.31929 0.33234 0.33634 0.33691 0.33769 0.33990 0.34253 0.34270 0.34281 0.34626 0.35108 0.38931 0.40637 0.43105 0.44170 0.46460 0.47839 0.50769 0.53694 0.83801 RFO step: Lambda=-2.66146477D-06. 1 2 3 0.00143377 0.00000264 0.00000000 0.00000158 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.64370 2.79758 2.37359 2.59551 2.57588 2.68227 2.67975 2.81312 2.69011 2.85836 2.65605 2.06895 2.06908 2.06759 2.07965 2.09046 2.09044 2.08488 2.08488 2.07672 2.01356 2.06479 2.06057 2.07399 2.14863 2.12395 2.03972 2.11951 2.07672 2.07872 2.12774 2.08641 2.08991 2.10686 2.15393 2.03233 2.09692 1.91263 1.94052 1.94058 1.89986 1.89996 1.86912 2.14381 1.95431 2.18507 1.92548 1.92549 1.82990 1.90324 1.93958 1.93958 0.00039 3.14119 1.05202 -1.05196 -3.14157 0.00001 -3.14154 0.00000 3.14158 0.00003 -3.14158 -3.14157 0.00001 -0.00002 3.14159 3.14158 0.00000 -3.14122 -0.00044 0.00036 3.14114 0.00000 3.14158 3.14154 -0.00006 -0.00096 2.10009 -2.10217 3.14068 -1.04146 1.03947 -0.00001 3.14158 3.14159 0.00000 -0.00076 0.00047 0.00021 0.00001 0.00013 -0.00009 0.00002 -0.00026 -0.00002 0.00005 -0.00003 0.00000 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00015 -0.00015 -0.00008 0.00041 0.00000 -0.00003 0.00014 -0.00011 -0.00006 0.00002 0.00004 0.00003 -0.00010 0.00006 0.00006 -0.00006 0.00000 0.00000 -0.00003 0.00003 0.00006 0.00002 0.00002 -0.00005 -0.00005 0.00001 0.00012 0.00005 -0.00018 -0.00008 -0.00009 -0.00018 0.00008 0.00013 0.00013 -0.00002 0.00002 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 -0.00002 0.00002 -0.00002 0.00002 0.00000 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 -0.00069 0.00090 0.00073 0.00006 0.00013 0.00009 -0.00031 -0.00058 -0.00028 0.00037 -0.00022 -0.00010 -0.00008 0.00013 -0.00013 -0.00014 -0.00014 -0.00023 -0.00023 -0.00007 0.00013 -0.00013 0.00015 0.00021 -0.00036 0.00012 -0.00031 0.00019 -0.00011 -0.00022 0.00033 0.00005 -0.00015 0.00010 -0.00007 0.00006 0.00001 -0.00043 -0.00031 -0.00031 0.00055 0.00055 -0.00001 -0.00096 0.00126 -0.00030 -0.00038 -0.00038 -0.00011 0.00003 0.00042 0.00042 0.00010 -0.00010 -0.00023 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00010 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00022 0.00000 0.00021 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00150 0.00091 0.00018 0.00001 0.00022 -0.00024 0.00025 -0.00062 0.00016 0.00008 0.00003 0.00006 -0.00007 -0.00016 -0.00006 -0.00002 -0.00003 -0.00030 -0.00030 -0.00023 0.00131 0.00000 -0.00014 0.00048 -0.00034 -0.00024 0.00014 0.00009 0.00005 -0.00049 0.00044 0.00022 -0.00025 0.00003 0.00011 -0.00030 0.00019 0.00041 0.00024 0.00023 -0.00056 -0.00056 0.00019 0.00126 -0.00048 -0.00078 -0.00045 -0.00049 -0.00142 0.00063 0.00082 0.00083 -0.00203 0.00205 0.00008 -0.00009 -0.00001 0.00003 0.00004 -0.00007 0.00006 -0.00011 -0.00002 -0.00014 -0.00005 0.00011 -0.00003 0.00014 0.00000 -0.00205 0.00215 -0.00208 0.00212 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00029 0.00026 -0.00001 -0.00028 0.00027 0.00007 0.00005 -0.00002 -0.00004 -0.00219 0.00182 0.00092 0.00007 0.00034 -0.00016 -0.00006 -0.00120 -0.00013 0.00045 -0.00019 -0.00003 -0.00016 -0.00002 -0.00019 -0.00016 -0.00016 -0.00053 -0.00053 -0.00030 0.00144 -0.00013 0.00001 0.00069 -0.00070 -0.00012 -0.00017 0.00029 -0.00007 -0.00071 0.00077 0.00027 -0.00040 0.00013 0.00004 -0.00024 0.00020 -0.00001 -0.00007 -0.00007 -0.00001 0.00000 0.00017 0.00029 0.00078 -0.00108 -0.00084 -0.00088 -0.00153 0.00065 0.00124 0.00125 -0.00194 0.00196 -0.00016 0.00014 -0.00001 0.00003 0.00004 -0.00007 0.00006 -0.00010 -0.00002 -0.00013 -0.00005 0.00011 -0.00003 0.00014 0.00000 -0.00195 0.00205 -0.00198 0.00202 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00008 0.00004 -0.00001 -0.00007 0.00005 0.00006 0.00005 -0.00002 -0.00004 2.64151 2.79940 2.37450 2.59558 2.57623 2.68211 2.67970 2.81192 2.68998 2.85881 2.65586 2.06892 2.06892 2.06757 2.07946 2.09030 2.09028 2.08435 2.08435 2.07642 2.01500 2.06466 2.06058 2.07468 2.14793 2.12383 2.03956 2.11980 2.07665 2.07802 2.12852 2.08668 2.08951 2.10699 2.15397 2.03209 2.09712 1.91262 1.94045 1.94051 1.89985 1.89995 1.86929 2.14410 1.95509 2.18399 1.92464 1.92461 1.82837 1.90389 1.94081 1.94082 -0.00155 -3.14004 1.05186 -1.05183 -3.14158 0.00003 -3.14150 -0.00007 -3.14154 -0.00008 3.14159 3.14148 -0.00004 0.00009 3.14156 -3.14147 0.00000 3.14001 0.00161 -0.00162 -3.14002 -0.00003 3.14157 3.14150 -0.00008 -0.00098 2.10001 -2.10213 3.14067 -1.04153 1.03952 0.00005 -3.14155 3.14157 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000760 0.000126 0.004536 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.804808e-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 1 1 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 11 11 11 10 11 10 5 8 6 8 10 7 9 7 12 13 14 15 16 17 18 19 20 1.399 1.4804 1.256 1.3735 1.3631 1.4194 1.4181 1.4886 1.4235 1.5126 1.4055 1.0948 1.0949 1.0941 1.1005 1.1062 1.1062 1.1033 1.1033 1.099 -DE/DX = -0.0008|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 10 5 6 6 8 3 3 7 4 4 7 5 5 6 3 3 4 5 5 5 15 15 16 1 1 2 1 1 1 18 18 19 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 8 8 10 10 7 9 9 7 12 12 6 13 13 4 14 14 15 16 17 16 17 17 2 4 4 18 19 20 19 20 20 115.3684 118.3038 118.0617 118.8309 123.1074 121.6933 116.8675 121.4392 118.9872 119.1021 121.9106 119.5428 119.7429 120.7143 123.4112 116.444 120.1449 109.5858 111.1838 111.1871 108.8539 108.8596 107.0927 122.831 111.9737 125.1953 110.322 110.3225 104.8453 109.0476 111.1295 111.1295 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 11 11 10 10 10 8 8 5 5 8 8 10 10 6 6 10 10 6 6 8 8 3 3 9 9 3 3 3 7 7 7 4 4 12 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 10 10 11 11 11 5 5 8 8 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 7 7 7 2 4 18 19 20 7 9 4 14 7 12 7 12 3 14 3 14 1 2 1 2 6 13 6 13 15 16 17 15 16 17 5 13 5 0.0223 -180.0231 60.2761 -60.2731 -179.9986 0.0004 -179.997 0.0003 -180.0007 0.0015 180.0009 180.001 0.0004 -0.0012 179.9997 -180.0008 0.0002 180.0213 -0.0254 0.0208 -180.0258 -0.0002 179.9995 179.9972 -0.0032 -0.0549 120.3263 -120.4454 179.9476 -59.6712 59.5571 -0.0008 -180.0005 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1.13233 0.85934 0.94756 0.88123 1.02645 1.15464 1.26159 0.20660 0.33395 0.47734 1.13244 0.85922 0.97226 0.83954 1.24553 1.14405 1.02283 0.36125 0.27528 0.37045 1.15977 0.83029 0.89102 0.74193 0.97289 1.12989 0.82294 -0.06311 0.24771 0.28746 1.17428 0.81393 0.75520 0.42872 0.89599 0.93563 0.80815 -0.08293 -0.21519 0.24218 1.17447 0.81405 0.77581 0.34214 0.92139 0.89299 0.72990 -0.09566 0.05464 0.21021 1.17440 0.81399 0.75897 0.53403 0.93837 0.95497 0.71829 0.01446 0.15369 0.20926 1.17434 0.81408 0.75408 0.50762 0.93482 0.93278 0.77002 0.05810 0.10690 0.23951 1.17442 0.81397 0.76587 0.56684 0.89034 0.96350 0.72647 0.17652 0.18721 0.19769 1.17416 0.81430 0.72580 0.71514 0.87669 0.94981 0.92541 0.13809 0.26311 0.20384 1.17451 0.81381 0.80553 0.20298 0.92813 0.81859 0.74913 0.07770 0.09029 0.16520 1.17434 0.81430 0.75403 0.66165 0.67702 0.98694 0.98358 0.05174 0.19810 0.19978 0.51068 0.21573 0.51687 0.23627 0.50936 0.20984 0.50521 0.23516 0.50850 0.25866 0.50851 0.25869 0.51343 0.24636 0.51343 0.24636 0.51498 0.25221 0.3899 0.4178 -0.0003 0.5715 -51.2165 -67.2199 -64.7232 11.7739 -0.0011 -0.0004 9.8367 -6.1667 -3.6700 11.7739 -0.0011 -0.0004 -13.0902 8.0023 0.0826 2.6289 -14.8202 0.0182 -4.8906 1.4563 0.0310 -0.0038 -2012.2402 -434.5808 -77.0752 80.7755 0.0053 36.0134 -0.0045 -0.0029 0.0032 -475.8908 -385.1034 -93.3253 0.0128 0.0072 -6.8298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:9,11,7,6,8,5,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s4;s5s6;s3s4;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.332421 0.000000 4.151015 4.884617 0.000000 2.394105 2.439074 2.449017 0.000000 4.982180 5.109820 1.373484 2.795296 0.000000 3.705035 2.905168 2.838678 1.419394 2.444399 0.000000 4.827263 4.308234 2.442821 2.433882 1.423545 1.405524 0.000000 2.788827 3.718336 1.363098 1.418064 2.349444 2.432963 2.767707 0.000000 6.444087 6.605606 2.460106 4.307301 1.512579 3.841718 2.561365 3.715890 0.000000 1.398985 1.256048 3.818126 1.488640 4.283929 2.503714 3.789763 2.555981 5.795904 0.000000 1.480418 2.728868 5.630779 3.754719 6.438323 4.933002 6.169649 4.269051 7.913070 2.433814 0.000000 4.062739 2.583310 3.933323 2.173707 3.451818 1.094842 2.191121 3.425526 4.747799 2.692271 5.055465 0.000000 5.819508 4.996632 3.423254 3.435323 2.184453 2.178614 1.094910 3.862048 2.776569 4.679456 7.102068 2.543514 0.000000 2.452794 4.050697 2.093668 2.183194 3.324038 3.432006 3.861512 1.094123 4.553724 2.796853 3.851846 4.339832 4.955515 0.000000 6.659985 7.174047 2.509287 4.768950 2.148256 4.592638 3.457472 3.871278 1.100501 6.227892 8.139960 5.586682 3.834415 4.494495 0.000000 7.020231 7.013903 3.202753 4.828947 2.172767 4.206146 2.884793 4.374730 1.106223 6.292450 8.467099 5.001382 2.837180 5.241129 1.794896 0.000000 7.020597 7.013684 3.203490 4.829082 2.172803 4.205732 2.884095 4.375327 1.106214 6.292604 8.467339 5.000721 2.835834 5.241982 1.794952 1.779547 0.000000 2.131508 2.712774 6.114390 4.103929 6.818782 5.140808 6.427728 4.771938 8.303894 2.727190 1.103272 5.124748 7.295756 4.464562 8.596643 8.733596 8.914917 0.000000 2.131514 2.712468 6.114081 4.103681 6.818369 5.140415 6.427276 4.771725 8.303456 2.727176 1.103272 5.124346 7.295252 4.464500 8.596047 8.914437 8.733375 1.796914 0.000000 2.057426 3.795581 5.981479 4.451063 6.957650 5.746810 6.883126 4.660260 8.374623 3.314807 1.098955 5.999504 7.875669 4.001295 8.465645 8.971428 8.971807 1.816324 1.816323 0.000000 3.2785923 0.5716045 0.4897841 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3338 LenP2D= 11811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.44D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.595642654861 -514.572064186175 0.023578468686 -514.710031386004 -0.137967199829 -514.727744523201 -0.017713137197 -514.788283226948 -0.060538703747 -514.790858543452 -0.002575316504 -514.791054998969 -0.000196455517 -514.791144227536 -0.000089228567 -514.791149272773 -0.000005045237 -514.791195289523 -0.000046016750 -514.791195433353 -0.000000143830 -514.791195453894 -0.000000020541 -514.791195494732 -0.000000040838 -514.791195498125 -0.000000003393 -514.791195498172 -0.000000000047 -514.791195498187 -0.000000000016 -514.791195498185 0.000000000003 -514.791195498 17 5.128699138847e+02 -2.350517954134e+03 7.485739860142e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53416505e-01 1.64387384e-01 -1.34574388e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009360374 -0.016039440 0.000001527 -0.028300223 0.064089947 0.000002568 0.004389278 -0.007352847 -0.000000214 -0.001690754 0.000756046 0.000000600 -0.002645523 -0.004000980 0.000004625 -0.006073410 0.009733203 0.000001309 0.005513874 0.001410421 0.000000043 -0.002508585 -0.005588241 0.000004074 0.013839274 -0.007878103 0.000004600 0.023487529 -0.048416230 -0.000005303 -0.001456127 -0.006355616 0.000000676 -0.001393137 -0.000353637 -0.000001235 0.003521803 0.003329558 -0.000000360 0.002444722 0.004767158 -0.000003033 -0.004595746 0.001006274 -0.000002123 0.002016038 0.003611219 -0.002544903 0.002015885 0.003620949 0.002538024 -0.005516443 0.002424062 -0.003064825 -0.005517010 0.002424080 0.003064379 -0.006891822 -0.001187824 -0.000000430 0.064089947 0.012254528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -514.797449181658 -514.797467535376 -0.000018353718 -514.797456425085 0.000011110291 -514.797475922494 -0.000019497408 -514.797476574041 -0.000000651547 -514.797476621611 -0.000000047570 -514.797476632027 -0.000000010416 -514.797476632717 -0.000000000689 -514.797476632739 -0.000000000022 -514.797476632737 0.000000000001 -514.797476633 10 5.123730077466e+02 -2.336289200078e+03 7.417827501219e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.813397 -18.765363 -14.005668 -10.036158 -9.960639 -9.954899 -9.947432 -9.937731 -9.934535 -9.925148 -9.897285 -1.013239 -0.935240 -0.875157 -0.751666 -0.726276 -0.676914 -0.640232 -0.586808 -0.566795 -0.520422 -0.483733 -0.457511 -0.431509 -0.429248 -0.411779 -0.401473 -0.393042 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57.410503 57.412503 57.391290 57.405463 57.401752 57.388524 57.390292 57.385923 80.068976 105.848798 105.840310 5.123730077466D+02 PT338.900S 2017-12-21T09:39:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.281007 -0.222845 -0.020792 0.244034 0.180054 -0.270415 -0.292256 -0.462821 -0.786354 0.174118 -0.501454 0.273587 0.246858 0.280808 0.259625 0.232838 0.232802 0.240206 0.240207 0.232808 0.00000 -9.95490 -9.94743 -9.93773 -9.93454 -9.92515 -9.89728 -1.01324 -0.93524 -0.87516 -0.75167 -0.72628 -0.67691 -0.64023 -0.58681 -0.56679 -0.52042 -0.48373 -0.45751 -0.43151 -0.42925 -0.41178 -0.40147 -0.39304 -0.37670 -0.36919 -0.36783 -0.33938 -0.33547 -0.33361 -0.31212 -0.26906 -0.26178 -0.24238 -0.23812 -0.20822 -0.09551 -0.06726 -0.01010 0.03817 0.08618 0.08905 0.09599 0.10070 0.12642 0.14382 0.14470 0.15750 0.16168 0.16911 0.18496 0.18649 0.19500 0.20128 0.21952 0.23090 0.23579 0.24633 0.25223 0.26263 0.26795 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1.13240 0.85928 0.95130 0.89441 1.01262 1.14191 1.26022 0.21312 0.33970 0.47633 1.13254 0.85915 0.97565 0.86069 1.25224 1.10272 1.01909 0.38977 0.27871 0.38373 1.15980 0.83027 0.89250 0.75193 0.96749 1.12319 0.82271 -0.05101 0.24477 0.28950 1.17432 0.81396 0.75422 0.44392 0.88625 0.93142 0.80430 -0.09902 -0.20732 0.24395 1.17450 0.81407 0.77502 0.36161 0.91529 0.88613 0.72510 -0.08940 0.05401 0.21179 1.17443 0.81401 0.75991 0.54207 0.93177 0.95187 0.71242 0.01335 0.15104 0.21010 1.17437 0.81410 0.75359 0.52014 0.92712 0.92796 0.76649 0.05423 0.10332 0.24338 1.17443 0.81399 0.76603 0.56344 0.88597 0.96356 0.72611 0.17971 0.18669 0.20198 1.17419 0.81431 0.72563 0.72035 0.86527 0.95016 0.92192 0.13738 0.25608 0.20521 1.17461 0.81384 0.80417 0.25187 0.91029 0.80525 0.73440 0.06932 0.07949 0.17606 1.17437 0.81432 0.75177 0.67187 0.66516 0.98400 0.97970 0.05561 0.20080 0.20341 0.50954 0.21368 0.51363 0.24527 0.51287 0.20756 0.50635 0.23562 0.50607 0.26266 0.50608 0.26269 0.50949 0.24731 0.50949 0.24731 0.51282 0.25232 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.281297 -0.254291 -0.031156 0.254016 0.171872 -0.260969 -0.284698 -0.461899 -0.770509 0.180702 -0.501008 0.276771 0.241098 0.279570 0.258036 0.231272 0.231232 0.243197 0.243204 0.234859 0.00000 9.61301502e-02 1.35200603e-01 -3.93480471e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2443 0.3436 0.0000 0.4217 -49.9334 -67.5920 -65.1227 12.1452 -0.0009 -0.0005 10.9493 -6.7093 -4.2400 12.1452 -0.0009 -0.0005 -23.2574 9.7371 0.1036 2.5290 -14.2585 0.0321 -5.1519 2.0341 0.0400 -0.0033 -2031.3350 -440.3645 -77.9462 92.6291 -0.0240 33.7650 -0.0052 -0.0171 0.0012 -488.0767 -398.3550 -94.4106 0.0035 0.0001 -7.4430 0 -514.7974766 9.216E-9 2.534E-4 8.1405422,-4.9882342,-3.152308,9.0296567,-0.0007014,-0.0003827 C01 [X(C8H9N1O2)] 0.0961302 0.1352006 -0.0000004 @ 0.000722548 0.000816129 -0.000026840 0.000009508 0.000243695 -0.000036582 0.000093674 -0.000016152 0.000003521 -0.000248725 0.000378667 -0.000026284 0.000046323 0.000062368 -0.000000113 0.000138610 -0.000077248 -0.000004614 -0.000092655 -0.000017026 0.000003288 -0.000192553 -0.000023790 -0.000006524 0.000005908 0.000041610 -0.000000663 -0.000016791 -0.001171838 0.000095293 -0.000902350 -0.000039607 -0.000001723 -0.000072329 -0.000031586 0.000000039 -0.000005631 -0.000057768 0.000000348 0.000039875 0.000005941 0.000000963 0.000050458 0.000044807 0.000000056 -0.000002457 -0.000053336 0.000015250 -0.000002855 -0.000053229 -0.000015490 0.000130781 -0.000041952 0.000105892 0.000133359 -0.000040857 -0.000105071 0.000165302 0.000031171 -0.000000748 142.09109999999998 AuxInfo=1/0/N:9,11,7,6,8,5,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s4;s5s6;s3s4;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000231548 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:9,11,7,6,8,5,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s4;s5s6;s3s4;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28819.inp" -scrdir="/scratch/" chk=000231548-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 000231548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.001164 0.000249 0.002651 0.000996 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.357831e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.3359970685 128 300 128 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:9,11,7,6,8,5,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s4;s5s6;s3s4;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.332420 0.000000 4.151015 4.884617 0.000000 2.394105 2.439075 2.449016 0.000000 4.982180 5.109820 1.373484 2.795296 0.000000 3.705035 2.905168 2.838677 1.419394 2.444398 0.000000 4.827263 4.308234 2.442820 2.433882 1.423544 1.405524 0.000000 2.788826 3.718336 1.363098 1.418063 2.349444 2.432963 2.767707 0.000000 6.444087 6.605606 2.460106 4.307300 1.512579 3.841718 2.561365 3.715890 0.000000 1.398985 1.256048 3.818126 1.488640 4.283929 2.503713 3.789763 2.555981 5.795904 0.000000 1.480417 2.728867 5.630779 3.754719 6.438323 4.933001 6.169649 4.269051 7.913069 2.433814 0.000000 4.062738 2.583310 3.933323 2.173707 3.451818 1.094842 2.191121 3.425526 4.747798 2.692270 5.055464 0.000000 5.819508 4.996633 3.423253 3.435323 2.184452 2.178614 1.094910 3.862049 2.776569 4.679456 7.102068 2.543515 0.000000 2.452794 4.050697 2.093668 2.183194 3.324039 3.432006 3.861512 1.094122 4.553724 2.796854 3.851846 4.339832 4.955515 0.000000 6.659985 7.174048 2.509287 4.768949 2.148257 4.592638 3.457472 3.871278 1.100502 6.227892 8.139960 5.586682 3.834415 4.494495 0.000000 7.020231 7.013903 3.202753 4.828946 2.172767 4.206146 2.884792 4.374731 1.106223 6.292450 8.467099 5.001382 2.837180 5.241129 1.794896 0.000000 7.020597 7.013684 3.203489 4.829081 2.172802 4.205732 2.884094 4.375328 1.106214 6.292604 8.467338 5.000721 2.835833 5.241982 1.794952 1.779546 0.000000 2.131508 2.712773 6.114390 4.103930 6.818782 5.140808 6.427729 4.771938 8.303894 2.727190 1.103272 5.124747 7.295756 4.464562 8.596643 8.733596 8.914917 0.000000 2.131514 2.712468 6.114081 4.103682 6.818369 5.140415 6.427277 4.771724 8.303456 2.727176 1.103272 5.124346 7.295252 4.464501 8.596047 8.914437 8.733375 1.796913 0.000000 2.057427 3.795581 5.981480 4.451063 6.957650 5.746810 6.883127 4.660260 8.374623 3.314808 1.098956 5.999503 7.875670 4.001295 8.465646 8.971428 8.971808 1.816324 1.816322 0.000000 C8H9NO2 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 0 142.09109999999998 AuxInfo=1/0/N:9,11,7,6,8,5,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s3;s4;s5s6;s3s4;s5;s1s2s4;s1;s6;s7;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 3.2785934 0.5716045 0.4897841 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= 3570 NPrTT= 18403 LenC2= 3338 LenP2D= 11811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.44D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.602337806999 -514.533674240341 0.068663566658 -514.699418640488 -0.165744400147 -514.715786577348 -0.016367936860 -514.792430775721 -0.076644198373 -514.796915144558 -0.004484368837 -514.797247366328 -0.000332221771 -514.797395793070 -0.000148426741 -514.797404184059 -0.000008390989 -514.797474695617 -0.000070511559 -514.797474688284 0.000000007334 -514.797474838797 -0.000000150513 -514.797474859617 -0.000000020820 -514.797474887772 -0.000000028155 -514.797474888539 -0.000000000767 -514.797474888579 -0.000000000040 -514.797474888590 -0.000000000010 -514.797474889 17 5.123730246567e+02 -2.336289294728e+03 7.417827981142e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164226. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 2.90D+02 1.27D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 9.70D+01 2.44D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 4.35D-01 8.11D-02. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 1.89D-04 1.75D-03. 43 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 2.40D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 1.78D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 5.67D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.787 1.777 97.494 0.001 0.002 50.165 257.059 -9.706 220.855 0.002 0.010 75.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.700S 2017-12-21T09:42:11.000+01:00 -18.81340 -18.76536 -14.00567 -10.03616 -9.96064 -9.95490 -9.94743 -9.93773 -9.93454 -9.92515 -9.89729 -1.01324 -0.93524 -0.87516 -0.75167 -0.72628 -0.67691 -0.64023 -0.58681 -0.56679 -0.52042 -0.48373 -0.45751 -0.43151 -0.42925 -0.41178 -0.40147 -0.39304 -0.37669 -0.36919 -0.36783 -0.33938 -0.33547 -0.33361 -0.31212 -0.26906 -0.26178 -0.24238 -0.23812 -0.20822 -0.09551 -0.06726 -0.01010 0.03817 0.08618 0.08905 0.09599 0.10070 0.12641 0.14382 0.14470 0.15750 0.16168 0.16911 0.18495 0.18649 0.19500 0.20128 0.21953 0.23090 0.23579 0.24633 0.25223 0.26263 0.26795 0.27903 0.30527 0.31918 0.32376 0.32447 0.33642 0.34793 0.35766 0.36851 0.39187 0.39525 0.40383 0.41741 0.42968 0.43450 0.46145 0.46696 0.47816 0.51942 0.58679 0.60001 0.62427 0.63521 0.65443 0.65884 0.70218 0.72521 0.73860 0.76143 0.81852 0.83752 0.84389 0.85509 0.90566 0.92125 0.93475 0.95646 1.01432 1.03915 1.04052 1.05668 1.07143 1.09162 1.14116 1.17667 1.19227 1.27362 1.29352 1.36609 1.44536 1.65687 1.73398 22.28870 22.45585 22.50154 22.54058 22.58647 22.62968 22.64930 22.72986 31.52394 41.50218 41.54856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.281300 -0.254295 -0.031162 0.254011 0.171888 -0.260993 -0.284684 -0.461899 -0.770528 0.180718 -0.501005 0.276780 0.241098 0.279566 0.258039 0.231276 0.231236 0.243194 0.243200 0.234859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.281300 -0.254295 -0.031162 0.254011 0.171888 0.015787 -0.043585 -0.182333 -0.049977 0.180718 0.220248 0.00000 9.82874466e-02 1.33622046e-01 -4.01957570e-07 1.53787428e+02 1.77655012e+00 9.74942810e+01 1.03258725e-03 1.70447768e-03 5.01646555e+01 -39.5317 -6.8245 -0.0003 0.0003 0.0006 4.1361 13.2469 58.4008 80.2716 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 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 -39.1468 58.3959 80.2402 111.5564 133.7991 153.4112 280.3603 285.5382 321.7800 350.8408 401.5508 463.1853 475.6461 611.7379 631.4116 697.2823 748.7355 752.2386 811.3804 861.2343 920.1523 952.4195 976.2437 1001.2329 1003.4149 1048.8101 1077.5059 1114.9578 1131.0624 1151.3035 1245.2969 1257.1358 1291.4586 1315.9298 1362.2535 1389.9390 1425.2567 1451.1900 1453.7005 1464.0729 1467.7105 1476.9792 1549.1952 1592.4154 1623.6677 2983.6659 3002.9236 3060.8358 3103.5704 3120.3583 3142.7307 3148.2895 3161.4051 3166.3942 1.0303 4.8790 3.0988 1.1989 3.9559 3.3320 4.2391 4.7980 4.6274 3.5788 3.2508 5.7230 2.9731 5.8302 7.6359 6.3649 5.5249 2.9673 5.6558 1.4392 8.5578 1.4655 1.5302 3.5394 1.3499 1.6186 4.4697 1.2641 1.3075 1.4638 3.5579 2.8990 1.5305 8.1252 2.4493 1.2601 1.1947 1.2664 1.0493 1.0513 1.0465 2.0820 5.6586 6.2435 10.1355 1.0384 1.0299 1.0969 1.1044 1.0982 1.0892 1.1045 1.0929 1.0973 0.0009 0.0098 0.0118 0.0088 0.0417 0.0462 0.1963 0.2305 0.2823 0.2595 0.3088 0.7234 0.3963 1.2855 1.7936 1.8233 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