Gaussian 09 GINC-KIMIK2035 CBGUSER 000214670 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,6,4,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3/rA:23OONCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s4;s5;s7;s7;s9;s3;s3;s10;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12870.inp" -scrdir="/scratch/" chk=000214670.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 000214670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 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 R24 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 7 8 5 21 4 18 19 5 7 13 6 14 8 9 15 16 10 11 17 12 20 12 22 23 1.4504 1.3828 1.4365 0.9866 1.4813 1.0154 1.0155 1.5561 1.5401 1.1254 1.5044 1.1151 1.4058 1.4008 1.1051 1.1041 1.4045 1.397 1.0929 1.394 1.0866 1.4014 1.0873 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 4 4 18 3 3 3 5 5 7 2 2 2 4 4 6 5 5 8 1 1 1 4 4 15 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 21 18 19 19 5 7 13 7 13 13 4 6 14 6 14 14 8 9 9 4 15 16 15 16 16 6 10 10 11 17 17 12 20 20 12 22 22 11 23 23 116.6476 109.5953 111.3102 111.9713 107.7934 108.5891 113.9758 108.4053 108.7485 107.6379 109.3 109.8572 106.4502 107.3681 110.2485 111.6033 111.1369 120.781 120.9955 118.2163 111.8354 101.5095 107.1112 112.9428 112.7429 109.9979 123.7174 114.0958 122.1679 120.4471 118.8682 120.6777 118.2437 119.8404 121.9144 120.2541 119.8618 119.8829 120.6654 119.5431 119.7915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 7 7 21 21 21 18 18 18 19 19 19 3 3 3 7 7 7 13 13 13 3 3 3 5 5 5 13 13 13 2 2 4 4 14 14 5 5 9 9 5 5 8 8 1 1 6 6 6 6 17 17 8 8 20 20 9 9 22 22 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 8 8 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 15 16 6 10 4 6 14 5 7 13 5 7 13 2 6 14 2 6 14 2 6 14 1 15 16 1 15 16 1 15 16 8 9 8 9 8 9 1 10 1 10 11 17 11 17 12 20 12 20 12 22 12 22 11 23 11 23 10 23 10 23 -41.9488 -162.6225 82.0461 12.052 -169.503 -47.5101 -166.8713 74.031 -166.703 71.9178 -50.0344 72.5611 -48.8181 -170.7703 70.0562 -172.9341 -48.9152 -165.4096 -48.3999 75.619 -47.1041 69.9055 -166.0755 -178.2188 -64.4513 61.0072 60.4905 174.258 -60.2836 -56.7611 57.0064 -177.5351 140.198 -38.8112 21.092 -157.9172 -103.1959 77.7949 -1.583 -179.906 177.4531 -0.8698 179.8603 0.8112 0.8263 -178.2229 -177.9908 1.5737 0.4811 -179.9544 -0.4191 179.9701 178.6127 -0.9981 -0.043 179.8952 -179.598 0.3403 0.0163 -179.9218 179.627 -0.3111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 138 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= 4465 NPrTT= 22863 LenC2= 4268 LenP2D= 15168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.61D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00505 0.00719 0.01344 0.01461 0.01597 0.02027 0.02082 0.02090 0.02103 0.02111 0.02112 0.02130 0.02386 0.03620 0.03802 0.04816 0.05446 0.05699 0.05888 0.06731 0.07553 0.10635 0.11893 0.13017 0.15771 0.15870 0.16000 0.16002 0.16008 0.16057 0.16190 0.16858 0.19265 0.20763 0.22008 0.22905 0.24591 0.25300 0.27476 0.27568 0.31023 0.31957 0.32356 0.33085 0.33265 0.33481 0.34494 0.34823 0.35153 0.35228 0.37934 0.39967 0.40885 0.41675 0.43628 0.45084 0.45278 0.45643 0.45902 0.46271 0.48365 0.52408 RFO step: Lambda=-1.66819380D-07. 1 2 3 0.00102229 0.00000129 0.00000000 0.00000094 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.79688 2.67479 2.76107 1.88781 2.78802 1.93399 1.93920 2.91962 2.91862 2.09023 2.86914 2.11407 2.68538 2.67163 2.08371 2.10115 2.67101 2.66763 2.06827 2.66464 2.06792 2.67631 2.06925 2.07064 2.03402 1.82185 2.01444 2.00240 1.96289 1.89329 2.00771 1.88052 1.89293 1.88421 1.90175 1.92262 1.93080 1.90328 1.92840 1.87020 1.90734 2.09405 2.11819 2.07094 1.95437 1.82959 1.89874 1.95076 1.92292 1.90450 2.15225 2.01974 2.11087 2.11071 2.06053 2.11166 2.08593 2.07389 2.12335 2.08808 2.09598 2.09912 2.09979 2.08487 2.09852 -0.67293 -2.79123 1.45666 0.15585 -3.01246 -0.71984 -2.85702 1.32800 -2.71706 1.44324 -0.68146 1.24117 -0.88172 -3.00642 1.03427 -3.11032 -1.03398 -3.05709 -0.91849 1.15785 -0.99896 1.13964 -3.06720 -3.09870 -1.05178 1.06879 1.06140 3.10832 -1.05430 -0.98554 1.06137 -3.10124 2.57555 -0.56930 0.44174 -2.70311 -1.61191 1.52643 -0.04096 3.12870 3.10380 -0.00972 -3.12967 0.03742 0.00871 -3.10739 -3.11279 0.02297 0.00277 3.13853 -0.00079 -3.13799 3.11456 -0.02264 0.00537 -3.14016 -3.13021 0.00744 -0.00637 3.13919 3.13082 -0.00680 -0.00002 0.00005 0.00011 0.00008 0.00009 0.00000 0.00004 -0.00010 -0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00001 -0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00009 -0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00012 -0.00020 -0.00012 -0.00009 0.00021 0.00010 0.00012 -0.00004 -0.00011 -0.00003 0.00004 0.00002 0.00003 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00018 -0.00007 -0.00017 -0.00045 -0.00035 0.00001 -0.00022 -0.00010 0.00015 -0.00011 0.00026 0.00006 -0.00004 0.00010 -0.00017 0.00006 -0.00002 -0.00007 -0.00003 0.00010 0.00032 0.00012 -0.00012 -0.00012 -0.00013 -0.00007 0.00012 0.00004 -0.00015 -0.00001 0.00000 0.00001 0.00009 -0.00010 0.00002 -0.00005 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00167 0.00155 0.00163 -0.00164 -0.00124 -0.00113 -0.00094 -0.00096 -0.00143 -0.00149 -0.00161 -0.00022 -0.00028 -0.00040 0.00004 -0.00008 -0.00015 -0.00013 -0.00025 -0.00032 0.00021 0.00009 0.00002 -0.00071 -0.00042 -0.00069 -0.00069 -0.00040 -0.00067 -0.00080 -0.00051 -0.00078 0.00030 0.00039 0.00036 0.00045 0.00039 0.00048 0.00055 0.00014 0.00046 0.00005 -0.00009 -0.00007 0.00000 0.00002 -0.00044 -0.00041 -0.00005 -0.00002 -0.00004 -0.00005 -0.00006 -0.00007 0.00001 -0.00002 -0.00003 -0.00006 0.00004 0.00007 0.00005 0.00008 0.00003 0.00014 0.00022 0.00021 0.00013 -0.00002 0.00005 -0.00029 -0.00003 0.00002 -0.00012 0.00007 0.00001 -0.00007 -0.00002 0.00004 -0.00007 -0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00002 -0.00002 -0.00005 0.00011 0.00002 -0.00004 0.00012 -0.00037 -0.00019 0.00006 -0.00001 0.00019 0.00035 -0.00006 0.00022 0.00008 -0.00018 -0.00010 0.00004 -0.00013 0.00007 0.00006 0.00030 -0.00015 -0.00012 0.00002 -0.00004 -0.00002 0.00014 -0.00009 -0.00006 -0.00002 -0.00010 0.00012 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00008 0.00008 0.00153 0.00144 0.00159 -0.00143 -0.00150 0.00044 0.00055 0.00032 0.00055 0.00098 0.00061 0.00038 0.00081 0.00044 -0.00045 -0.00033 -0.00045 -0.00093 -0.00082 -0.00093 -0.00043 -0.00031 -0.00043 -0.00095 -0.00092 -0.00097 -0.00033 -0.00031 -0.00035 -0.00073 -0.00071 -0.00076 0.00096 0.00097 0.00101 0.00102 0.00122 0.00123 0.00009 0.00017 0.00008 0.00016 0.00000 -0.00003 0.00001 -0.00002 -0.00013 -0.00012 -0.00020 -0.00019 -0.00014 -0.00014 -0.00011 -0.00010 0.00006 0.00005 0.00006 0.00004 0.00011 0.00012 0.00010 0.00011 -0.00009 -0.00006 0.00010 0.00012 0.00034 0.00008 0.00017 -0.00033 -0.00014 -0.00001 -0.00007 0.00009 0.00004 -0.00009 -0.00001 0.00008 -0.00003 -0.00002 0.00001 -0.00010 0.00007 0.00005 -0.00001 -0.00001 0.00012 0.00004 -0.00015 -0.00049 -0.00023 -0.00036 -0.00041 -0.00004 0.00014 0.00008 0.00061 0.00000 0.00018 0.00018 -0.00035 -0.00004 0.00002 -0.00019 0.00003 0.00016 0.00062 -0.00002 -0.00024 -0.00010 -0.00017 -0.00010 0.00026 -0.00005 -0.00020 -0.00003 -0.00010 0.00013 0.00012 -0.00009 -0.00002 -0.00007 0.00005 0.00002 0.00002 -0.00009 0.00007 0.00320 0.00299 0.00322 -0.00306 -0.00274 -0.00069 -0.00038 -0.00063 -0.00088 -0.00051 -0.00100 0.00016 0.00053 0.00005 -0.00041 -0.00041 -0.00060 -0.00106 -0.00106 -0.00125 -0.00022 -0.00022 -0.00041 -0.00166 -0.00135 -0.00166 -0.00102 -0.00071 -0.00102 -0.00153 -0.00122 -0.00153 0.00126 0.00136 0.00137 0.00147 0.00161 0.00171 0.00065 0.00031 0.00054 0.00021 -0.00009 -0.00011 0.00001 0.00000 -0.00057 -0.00053 -0.00025 -0.00021 -0.00018 -0.00019 -0.00017 -0.00017 0.00007 0.00003 0.00003 -0.00002 0.00014 0.00019 0.00014 0.00019 2.79678 2.67473 2.76117 1.88793 2.78835 1.93408 1.93937 2.91928 2.91848 2.09022 2.86906 2.11417 2.68543 2.67155 2.08370 2.10122 2.67097 2.66761 2.06828 2.66455 2.06798 2.67636 2.06923 2.07063 2.03414 1.82189 2.01428 2.00192 1.96267 1.89294 2.00730 1.88048 1.89307 1.88429 1.90235 1.92262 1.93098 1.90346 1.92805 1.87016 1.90736 2.09386 2.11823 2.07109 1.95499 1.82957 1.89851 1.95066 1.92275 1.90441 2.15251 2.01969 2.11067 2.11068 2.06043 2.11179 2.08605 2.07380 2.12332 2.08801 2.09602 2.09914 2.09981 2.08477 2.09859 -0.66973 -2.78824 1.45988 0.15279 -3.01521 -0.72053 -2.85740 1.32737 -2.71794 1.44272 -0.68245 1.24133 -0.88120 -3.00637 1.03386 -3.11074 -1.03459 -3.05815 -0.91956 1.15659 -0.99917 1.13942 -3.06761 -3.10036 -1.05313 1.06713 1.06037 3.10760 -1.05532 -0.98708 1.06015 -3.10277 2.57680 -0.56794 0.44311 -2.70163 -1.61030 1.52814 -0.04032 3.12901 3.10434 -0.00952 -3.12976 0.03731 0.00872 -3.10739 -3.11335 0.02244 0.00252 3.13832 -0.00097 -3.13818 3.11439 -0.02282 0.00544 -3.14014 -3.13018 0.00742 -0.00623 3.13938 3.13097 -0.00661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000025 0.005207 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.026417e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 7 8 5 21 4 18 19 5 7 13 6 14 8 9 15 16 10 11 17 12 20 12 22 23 1.48 1.4154 1.4611 0.999 1.4754 1.0234 1.0262 1.545 1.5445 1.1061 1.5183 1.1187 1.421 1.4138 1.1026 1.1119 1.4134 1.4116 1.0945 1.4101 1.0943 1.4162 1.095 1.0957 -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 = -0.0001|-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 = -0.0001|-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 7 5 4 4 18 3 3 3 5 5 7 2 2 2 4 4 6 5 5 8 1 1 1 4 4 15 1 1 6 6 6 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 21 18 19 19 5 7 13 7 13 13 4 6 14 6 14 14 8 9 9 4 15 16 15 16 16 6 10 10 11 17 17 12 20 20 12 22 22 11 23 23 116.5409 104.3844 115.4188 114.7292 112.4656 108.4778 115.0336 107.7458 108.457 107.9575 108.962 110.1579 110.6267 109.0497 110.4891 107.1546 109.2824 119.9804 121.3635 118.6558 111.9774 104.8279 108.7899 111.7702 110.1751 109.1199 123.3151 115.7228 120.9441 120.9347 118.0597 120.9891 119.5151 118.8252 121.6589 119.638 120.0908 120.2708 120.3092 119.4541 120.2364 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 8 7 7 21 21 21 18 18 18 19 19 19 3 3 3 7 7 7 13 13 13 3 3 3 5 5 5 13 13 13 2 2 4 4 14 14 5 5 9 9 5 5 8 8 1 1 6 6 6 6 17 17 8 8 20 20 9 9 22 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 8 8 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 15 16 6 10 4 6 14 5 7 13 5 7 13 2 6 14 2 6 14 2 6 14 1 15 16 1 15 16 1 15 16 8 9 8 9 8 9 1 10 1 10 11 17 11 17 12 20 12 20 12 22 12 22 11 23 11 23 10 23 10 -38.5559 -159.926 83.4603 8.9296 -172.6015 -41.2437 -163.6951 76.0891 -155.676 82.6913 -39.0446 71.1136 -50.5191 -172.255 59.2592 -178.2084 -59.2428 -175.1583 -52.6259 66.3397 -57.2359 65.2966 -175.7379 -177.5425 -60.2627 61.2372 60.8136 178.0934 -60.4067 -56.4675 60.8123 -177.6878 147.5679 -32.6188 25.3101 -154.8766 -92.3556 87.4578 -2.347 179.2612 177.8346 -0.5572 -179.3168 2.1439 0.499 -178.0403 -178.3495 1.316 0.1587 179.8243 -0.0451 -179.7937 178.4512 -1.2973 0.3077 -179.9182 -179.348 0.4261 -0.3652 179.8625 179.3829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,7,6,4,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3/rA:23OONCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s4;s5;s7;s7;s9;s3;s3;s10;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.149119 0.000000 3.805018 2.972221 0.000000 2.477354 2.450173 1.481348 0.000000 2.946942 1.436466 2.466862 1.556079 0.000000 2.458991 2.356002 3.794000 2.511010 1.504445 0.000000 1.450411 3.769949 2.533857 1.540103 2.516715 2.828389 0.000000 1.382817 3.582406 4.251410 2.816172 2.530676 1.405802 2.411421 0.000000 3.704622 2.773488 4.974266 3.803097 2.529027 1.400767 4.225938 2.408424 0.000000 2.338927 4.726955 5.649847 4.200971 3.834577 2.459926 3.658940 1.404486 2.816263 0.000000 4.152736 4.121924 6.201261 4.905779 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85938 0.94310 0.89114 0.99390 1.16548 1.29466 0.16165 0.35135 0.44794 1.13230 0.85951 0.94211 0.90687 1.08979 1.10763 1.26191 0.32103 0.36703 0.46413 1.15938 0.83101 0.84060 0.79787 0.91567 1.18310 0.96706 0.18371 0.53231 0.15656 1.17436 0.81414 0.72803 0.57375 0.79279 0.87234 0.92344 0.04160 0.08655 0.23246 1.17439 0.81400 0.74048 0.56910 0.91001 0.77304 0.88664 0.11871 0.07042 0.11130 1.17425 0.81396 0.75034 0.34849 0.90788 0.90930 0.82406 -0.09977 -0.16861 0.23086 1.17442 0.81406 0.74836 0.61638 0.72522 0.92932 0.94028 0.10091 0.13631 0.16874 1.17438 0.81380 0.77128 0.32915 0.87686 0.86250 0.82385 -0.05220 0.06811 0.19125 1.17437 0.81402 0.75409 0.55143 0.92159 0.95060 0.75264 0.01022 0.19647 0.22622 1.17431 0.81407 0.74966 0.53176 0.90630 0.94642 0.79427 0.05785 0.15902 0.25229 1.17435 0.81415 0.75110 0.51165 0.92879 0.92286 0.78172 0.07675 0.04736 0.24938 1.17440 0.81413 0.75642 0.51258 0.93971 0.92025 0.75812 0.13591 -0.04321 0.24025 0.50428 0.22735 0.51338 0.28044 0.51452 0.26552 0.51538 0.28365 0.51372 0.22174 0.50787 0.21186 0.50838 0.22916 0.51514 0.22926 0.48133 0.15905 0.51984 0.25100 0.51919 0.25196 -3.0735 -1.3728 -1.2679 3.5970 -54.8893 -73.4151 -71.1235 4.8208 2.4138 -1.2931 11.5866 -6.9391 -4.6475 4.8208 2.4138 -1.2931 -8.9258 2.5266 9.1617 5.9556 -17.0950 4.3966 -12.3761 -1.7868 1.9244 -1.8073 -1537.1676 -743.1353 -119.8984 58.5837 -0.7620 -8.3687 -4.8881 -15.1960 0.6162 -373.2762 -312.2371 -149.4981 -4.3540 -11.3079 -2.7741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,7,6,4,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3/rA:23OONCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s4;s5;s7;s7;s9;s3;s3;s10;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.269375 0.000000 3.840510 2.864953 0.000000 2.507357 2.465287 1.475356 0.000000 2.960551 1.461097 2.451234 1.544995 0.000000 2.496460 2.450090 3.798840 2.516811 1.518282 0.000000 1.480043 3.804053 2.547638 1.544466 2.506648 2.867188 0.000000 1.415437 3.708214 4.279689 2.838510 2.545743 1.421043 2.462956 0.000000 3.760954 2.865786 4.972412 3.811423 2.557006 1.413768 4.279538 2.438226 0.000000 2.395386 4.861895 5.685114 4.230496 3.851665 2.466327 3.735767 1.413436 2.825970 0.000000 4.233990 4.247604 6.223508 4.937068 3.856048 2.458323 5.123235 2.821149 1.411647 2.451464 0.000000 3.697515 5.072992 6.517337 5.100346 4.356966 2.838828 4.899757 2.439232 2.444548 1.410069 1.416244 0.000000 2.726253 2.671365 2.096409 1.106104 2.159685 2.779064 2.172340 2.997180 3.942100 4.246011 4.959058 5.079359 0.000000 3.392976 2.110294 2.656760 2.158272 1.118720 2.162986 2.760464 3.079876 3.056499 4.342046 4.322784 4.837138 3.066553 0.000000 2.059529 4.650214 2.849944 2.205549 3.487432 3.883525 1.102650 3.318094 5.290148 4.447570 6.068245 5.714197 2.539158 3.773201 0.000000 2.118235 4.127525 2.836803 2.192301 2.751104 3.202666 1.111880 2.917524 4.544125 4.131345 5.408294 5.233450 3.097943 2.536486 1.804235 0.000000 4.645326 2.526239 5.081763 4.161040 2.739163 2.156928 4.912631 3.421634 1.094481 3.920023 2.186692 3.444283 4.314933 3.143881 5.936026 5.120600 0.000000 4.306528 3.645186 1.023424 2.126095 3.354231 4.596740 3.013160 4.925600 5.791516 6.294110 6.993606 7.203482 2.349924 3.668189 2.947955 3.453238 5.929545 0.000000 4.173394 3.359618 1.026181 2.120474 2.804368 4.180739 2.777168 4.653925 5.347767 6.061207 6.609393 6.905739 2.991661 2.577859 3.111788 2.652970 5.433593 1.703843 0.000000 2.575008 5.808823 6.264965 4.823325 4.710119 3.446688 4.042607 2.164889 3.919960 1.094295 3.453330 2.192152 4.801258 5.164535 4.541752 4.445333 5.013776 6.775226 6.623440 0.000000 4.674924 0.998985 2.302087 2.440190 1.964177 3.260525 3.915786 4.379687 3.846455 5.636257 5.227395 5.982153 2.680223 2.421931 4.613157 4.221752 3.509117 2.991915 2.813576 6.512464 0.000000 5.328678 4.895912 7.135911 5.914149 4.733137 3.447921 6.194003 3.916127 2.177558 3.443845 1.094998 2.183627 5.908010 5.152676 7.149990 6.449758 2.524276 7.920326 7.517376 4.362582 5.894342 0.000000 4.564278 6.138103 7.589633 6.157265 5.452650 3.934553 5.864253 3.430375 3.439877 2.169890 2.183868 1.095734 6.089768 5.910061 6.611807 6.187443 4.356200 8.250070 7.977856 2.523334 7.058265 2.520003 0.000000 1.7400632 0.7498618 0.5387389 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= 140 140 140 140 140 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 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= 4465 NPrTT= 22863 LenC2= 4264 LenP2D= 15126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.06D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.822223734435 -553.867256828191 -0.045033093756 -554.003547101586 -0.136290273395 -554.016002385156 -0.012455283570 -554.022340131841 -0.006337746686 -554.023465298004 -0.001125166162 -554.023475974783 -0.000010676780 -554.023481631308 -0.000005656525 -554.023318620310 0.000163010998 -554.023318590879 0.000000029431 -554.023318801217 -0.000000210338 -554.023318850343 -0.000000049126 -554.023318854460 -0.000000004116 -554.023318854555 -0.000000000095 -554.023318854577 -0.000000000022 -554.023318854577 0.000000000000 -554.023318855 16 5.518109200055e+02 -2.708781636049e+03 8.953972111222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20920933e+00 -5.40096057e-01 -4.98834242e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000972761 -0.014121868 0.004702259 0.000977236 0.019914380 0.011431400 0.006459229 -0.000288284 0.007245221 0.002206617 0.003989451 -0.002732629 -0.005358189 -0.005693138 0.005770924 -0.001292543 -0.003140354 -0.004393736 -0.005643494 -0.007935477 0.006139118 0.007805438 -0.003585026 0.000505625 -0.000560913 0.009060980 -0.002721838 0.001536584 0.001656742 0.000530054 0.006417329 0.008561222 0.000090352 0.011739441 -0.004263469 0.001261643 -0.000286620 0.000258035 -0.012153821 -0.002474254 -0.008003965 -0.001769136 -0.006964376 0.003593859 -0.003434576 -0.005714505 0.003105317 -0.004863181 -0.000877499 0.000549005 0.000287448 -0.009445109 -0.002522724 0.009624973 -0.000488653 0.002665149 -0.014232000 -0.000404666 -0.004667540 0.000620054 -0.006437273 -0.001730451 -0.002313108 0.003931637 0.003740681 0.000028819 0.003901824 -0.001142522 0.000376133 0.019914380 0.005959011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.031346197499 -554.031360776915 -0.000014579416 -554.031360514330 0.000000262585 -554.031361006026 -0.000000491696 -554.031361017091 -0.000000011065 -554.031361021691 -0.000000004600 -554.031361021851 -0.000000000160 -554.031361021863 -0.000000000012 -554.031361021868 -0.000000000005 -554.031361022 9 5.513399286660e+02 -2.695136134918e+03 8.888659173131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.788440 -18.749761 -14.006715 -9.959815 -9.958685 -9.956596 -9.948668 -9.908540 -9.900967 -9.897003 -9.896435 -9.893712 -0.964428 -0.924862 -0.829578 -0.770155 -0.711994 -0.682383 -0.660521 -0.600856 -0.572676 -0.539830 -0.517896 -0.480174 -0.466895 -0.449410 -0.437915 -0.417573 -0.411453 -0.394071 -0.382223 -0.376470 -0.363260 -0.348952 -0.320830 -0.318510 -0.312166 -0.284763 -0.272670 -0.269839 -0.221986 -0.217866 -0.207929 -0.184192 -0.032812 -0.021404 0.024123 0.058142 0.081191 0.089050 0.103907 0.109527 0.118307 0.127054 0.139544 0.145755 0.151513 0.162255 0.169771 0.171332 0.178949 0.189423 0.200936 0.217373 0.228862 0.242913 0.258333 0.270305 0.277561 0.286974 0.295012 0.309536 0.314428 0.338419 0.354162 0.359792 0.366878 0.370725 0.374896 0.388557 0.400592 0.409789 0.415068 0.421239 0.426539 0.440923 0.447437 0.474302 0.485196 0.504748 0.510507 0.534621 0.555002 0.579484 0.604163 0.620597 0.629824 0.646459 0.662820 0.701393 0.716998 0.740450 0.759488 0.816737 0.849448 0.869768 0.881595 0.919085 0.923186 0.933695 0.952577 0.970943 0.981628 1.001985 1.034250 1.047974 1.052594 1.091296 1.120267 1.136526 1.164516 1.180775 1.215254 1.260289 1.309586 1.379244 1.432685 1.486206 1.731535 1.785325 22.314761 22.495759 22.546448 22.581519 22.602389 22.633357 22.680352 22.691172 22.788104 31.459847 41.531912 41.564391 29.116347 29.118127 22.049392 15.958125 15.955440 15.958432 15.958403 15.953706 15.956248 15.954407 15.954815 15.955975 2.480774 2.469008 1.856208 1.569264 1.676338 1.681501 1.680382 1.679490 1.601893 1.511488 1.306622 1.412397 1.499142 1.439188 1.334735 1.343849 1.329286 1.510775 1.458668 1.398216 1.420824 1.277753 1.306270 1.655925 1.555087 1.841003 1.518921 2.096014 1.954913 1.352598 1.800233 1.761784 1.416360 1.573347 1.762101 1.462104 1.942813 1.294565 1.508497 1.474017 1.547324 1.492860 1.381458 1.179860 1.400554 1.648633 1.726579 1.539001 1.670717 1.757904 1.644465 1.531290 1.349238 1.554645 1.557350 1.448307 1.324603 1.382316 1.386566 1.519654 1.313435 1.919586 1.567234 1.864717 1.701509 1.817256 2.321783 1.632665 1.708504 1.818728 1.700820 1.823364 2.315860 2.300960 1.741475 2.065126 2.275422 1.975965 1.847276 1.905571 1.896510 2.304514 2.054067 2.155418 3.040153 2.053769 2.158165 2.372844 2.902949 2.283225 2.504543 2.767894 2.905268 2.880442 2.763645 3.167826 2.899438 2.973310 2.992579 2.869914 2.763463 2.854924 2.753786 2.936200 2.988884 2.714537 2.697349 2.910368 2.873074 2.779659 2.742698 2.916573 2.814649 3.120288 3.138094 3.025905 4.859733 5.405131 57.409176 57.412223 57.409213 57.403474 57.397557 57.391813 57.394527 57.391640 57.382342 80.072790 105.848121 105.841736 5.513399286660D+02 PT871.900S 2017-11-25T02:29:16.000+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 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.240882 -0.452306 -0.567248 -0.239456 -0.168096 0.309248 -0.353998 0.141014 -0.351639 -0.385958 -0.258104 -0.208554 0.268367 0.206183 0.219965 0.200966 0.264537 0.280261 0.262456 0.255602 0.359623 0.229168 0.228853 0.00000 -9.95660 -9.94867 -9.90854 -9.90097 -9.89700 -9.89643 -9.89371 -0.96443 -0.92486 -0.82958 -0.77016 -0.71199 -0.68238 -0.66052 -0.60086 -0.57268 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13235 0.85934 0.94623 0.90407 0.97521 1.14742 1.30064 0.17909 0.35556 0.45719 1.13236 0.85945 0.94560 0.91889 1.06911 1.07988 1.28824 0.29839 0.37224 0.48767 1.15928 0.83120 0.82677 0.78091 0.91462 1.20587 0.96339 0.18590 0.57621 0.17109 1.17434 0.81415 0.72932 0.55169 0.78862 0.87408 0.93509 0.03506 0.07996 0.23419 1.17440 0.81399 0.73708 0.56880 0.90148 0.76015 0.89971 0.11109 0.06249 0.11515 1.17430 0.81398 0.74912 0.38040 0.90057 0.90218 0.81506 -0.08541 -0.17681 0.23557 1.17445 0.81408 0.74743 0.62173 0.71743 0.92126 0.93909 0.10101 0.13571 0.16183 1.17444 0.81385 0.76845 0.35929 0.86820 0.84776 0.82064 -0.05932 0.05666 0.19630 1.17439 0.81404 0.75356 0.56320 0.91244 0.94742 0.75107 0.02003 0.19968 0.23090 1.17434 0.81410 0.74903 0.54380 0.89761 0.94265 0.79071 0.05593 0.15062 0.25525 1.17438 0.81418 0.75123 0.52378 0.92081 0.91763 0.77511 0.07436 0.04564 0.25291 1.17443 0.81416 0.75596 0.52506 0.93256 0.91215 0.75602 0.13427 -0.03858 0.24518 0.51242 0.21568 0.51257 0.29830 0.51462 0.26165 0.51234 0.29427 0.51246 0.22076 0.49871 0.20662 0.49890 0.22617 0.51192 0.23982 0.47388 0.16560 0.51596 0.25790 0.51612 0.25711 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 O N C C C C C C C C C H H H H H H H H H H H -0.257095 -0.451819 -0.615252 -0.216494 -0.144342 0.291045 -0.334006 0.153738 -0.366716 -0.374031 -0.250049 -0.211218 0.271907 0.189132 0.223730 0.193389 0.266779 0.294671 0.274930 0.248268 0.360520 0.226142 0.226771 0.00000 -1.32716772e+00 -5.51475267e-01 -3.76935449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3733 -1.4017 -0.9581 3.7765 -51.5096 -75.9088 -71.3140 4.5304 2.2133 -1.2624 14.7345 -9.6646 -5.0699 4.5304 2.2133 -1.2624 -26.0091 -1.0328 10.9625 10.0906 -11.6662 6.9811 -14.0568 -1.8977 3.2751 -0.3362 -1494.7222 -779.0976 -117.8607 32.8091 -11.4574 8.6116 -6.6593 -21.3496 -1.1948 -387.3635 -317.1868 -154.2628 -7.6585 -9.1945 -0.4327 0 -554.031361 6.028E-9 4.878E-5 10.9547345,-7.185423,-3.7693115,3.3682249,1.6455214,-0.938527 C01[X(C9H11N1O2)] -1.3271677 -0.5514753 -0.3769354 @ -0.000019295 -0.000138531 -0.000061206 0.000058088 0.000093665 0.000063078 -0.000083960 0.000060153 0.000032053 0.000221181 -0.000034270 0.000000816 -0.000024063 -0.000141458 0.000011841 0.000033130 0.000038619 -0.000009408 -0.000010246 0.000081844 0.000062287 -0.000000515 0.000035987 0.000013071 0.000000346 -0.000027089 -0.000002169 -0.000008691 0.000097689 0.000001018 -0.000019091 0.000022053 0.000001436 -0.000020132 -0.000036657 -0.000004124 -0.000022146 0.000014378 0.000007165 -0.000011567 -0.000010660 -0.000029692 0.000015715 0.000003894 0.000000698 0.000007049 -0.000003868 -0.000025230 -0.000020257 0.000001929 0.000003891 -0.000004696 -0.000011506 -0.000002739 0.000008764 -0.000013043 -0.000044671 0.000003675 -0.000019984 0.000007338 -0.000086416 0.000000992 -0.000021071 -0.000005214 -0.000004885 -0.000008529 -0.000011659 -0.000009251 0.000004148 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,7,6,4,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3/rA:23OONCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s4;s5;s7;s7;s9;s3;s3;s10;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000214670 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,6,4,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3/rA:23OONCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s4;s5;s7;s7;s9;s3;s3;s10;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13378.inp" -scrdir="/scratch/" chk=000214670-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 000214670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 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| 0.000254 0.000055 0.003364 0.000927 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.838027e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.8989446419 142 332 142 44 44 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,7,6,4,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3/rA:23OONCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s4;s5;s7;s7;s9;s3;s3;s10;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.269375 0.000000 3.840510 2.864953 0.000000 2.507357 2.465288 1.475356 0.000000 2.960550 1.461098 2.451234 1.544995 0.000000 2.496461 2.450090 3.798840 2.516811 1.518282 0.000000 1.480043 3.804053 2.547638 1.544465 2.506648 2.867189 0.000000 1.415437 3.708214 4.279689 2.838510 2.545742 1.421043 2.462956 0.000000 3.760954 2.865786 4.972412 3.811423 2.557006 1.413767 4.279538 2.438225 0.000000 2.395386 4.861895 5.685113 4.230496 3.851665 2.466327 3.735767 1.413435 2.825971 0.000000 4.233990 4.247604 6.223507 4.937068 3.856048 2.458323 5.123235 2.821149 1.411647 2.451465 0.000000 3.697514 5.072992 6.517336 5.100346 4.356965 2.838827 4.899756 2.439231 2.444547 1.410069 1.416244 0.000000 2.726253 2.671365 2.096408 1.106105 2.159685 2.779064 2.172340 2.997180 3.942100 4.246011 4.959057 5.079359 0.000000 3.392975 2.110294 2.656761 2.158272 1.118720 2.162986 2.760464 3.079876 3.056499 4.342045 4.322783 4.837137 3.066553 0.000000 2.059529 4.650213 2.849943 2.205549 3.487431 3.883525 1.102649 3.318095 5.290148 4.447570 6.068245 5.714196 2.539158 3.773200 0.000000 2.118234 4.127525 2.836803 2.192300 2.751103 3.202666 1.111880 2.917524 4.544124 4.131344 5.408294 5.233450 3.097943 2.536486 1.804235 0.000000 4.645325 2.526239 5.081763 4.161039 2.739163 2.156927 4.912631 3.421633 1.094480 3.920023 2.186692 3.444283 4.314933 3.143880 5.936025 5.120599 0.000000 4.306528 3.645187 1.023423 2.126095 3.354231 4.596740 3.013160 4.925600 5.791515 6.294110 6.993606 7.203482 2.349924 3.668189 2.947954 3.453237 5.929545 0.000000 4.173393 3.359618 1.026181 2.120474 2.804368 4.180739 2.777168 4.653925 5.347767 6.061207 6.609393 6.905738 2.991661 2.577859 3.111788 2.652970 5.433592 1.703843 0.000000 2.575008 5.808824 6.264965 4.823324 4.710119 3.446688 4.042606 2.164889 3.919960 1.094295 3.453330 2.192153 4.801258 5.164534 4.541752 4.445333 5.013776 6.775226 6.623440 0.000000 4.674924 0.998986 2.302087 2.440190 1.964177 3.260525 3.915786 4.379688 3.846455 5.636257 5.227395 5.982153 2.680222 2.421931 4.613157 4.221752 3.509117 2.991915 2.813576 6.512464 0.000000 5.328679 4.895912 7.135911 5.914149 4.733136 3.447920 6.194003 3.916126 2.177558 3.443845 1.094998 2.183626 5.908010 5.152675 7.149989 6.449758 2.524277 7.920326 7.517376 4.362582 5.894343 0.000000 4.564278 6.138103 7.589632 6.157264 5.452650 3.934553 5.864253 3.430375 3.439877 2.169890 2.183869 1.095734 6.089768 5.910060 6.611807 6.187442 4.356200 8.250070 7.977855 2.523334 7.058265 2.520003 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,7,6,4,8,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3/rA:23OONCCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s4;s5;s1s4;s1s6;s6;s8;s9;s10s11;s4;s5;s7;s7;s9;s3;s3;s10;s2;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7400630 0.7498619 0.5387389 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= 4465 NPrTT= 22863 LenC2= 4264 LenP2D= 15126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.06D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.842388204074 -553.881632303744 -0.039244099670 -554.008883286194 -0.127250982449 -554.022415554454 -0.013532268260 -554.030259571591 -0.007844017137 -554.031465457265 -0.001205885675 -554.031483015497 -0.000017558231 -554.031489630602 -0.000006615105 -554.031361344460 0.000128286142 -554.031361324086 0.000000020374 -554.031361536366 -0.000000212280 -554.031361597448 -0.000000061081 -554.031361601937 -0.000000004489 -554.031361602044 -0.000000000107 -554.031361602063 -0.000000000020 -554.031361602068 -0.000000000005 -554.031361602 16 5.513399134813e+02 -2.695136086357e+03 8.888658666314e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 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= 5.99D-15 1.39D-09 XBig12= 2.29D+02 6.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 5.74D+01 1.35D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 3.35D-01 8.39D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.10D-04 8.62D-04. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.37D-08 1.19D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.30D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 6.81D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.430 -4.861 110.731 3.849 2.224 61.411 244.143 -10.232 224.285 10.702 8.063 100.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.600S 2017-11-25T02:33:14.000+01:00 -18.78844 -18.74976 -14.00672 -9.95981 -9.95869 -9.95660 -9.94867 -9.90854 -9.90097 -9.89700 -9.89644 -9.89371 -0.96443 -0.92486 -0.82958 -0.77016 -0.71199 -0.68238 -0.66052 -0.60086 -0.57268 -0.53983 -0.51790 -0.48017 -0.46690 -0.44941 -0.43792 -0.41757 -0.41145 -0.39407 -0.38222 -0.37647 -0.36326 -0.34895 -0.32083 -0.31851 -0.31217 -0.28476 -0.27267 -0.26984 -0.22199 -0.21787 -0.20793 -0.18419 -0.03281 -0.02141 0.02413 0.05815 0.08119 0.08905 0.10391 0.10953 0.11831 0.12706 0.13955 0.14575 0.15151 0.16225 0.16977 0.17133 0.17895 0.18943 0.20094 0.21737 0.22886 0.24291 0.25833 0.27030 0.27756 0.28697 0.29501 0.30954 0.31442 0.33842 0.35416 0.35979 0.36687 0.37072 0.37489 0.38854 0.40059 0.40980 0.41505 0.42124 0.42654 0.44092 0.44743 0.47430 0.48519 0.50475 0.51051 0.53461 0.55499 0.57949 0.60416 0.62060 0.62983 0.64645 0.66282 0.70139 0.71700 0.74045 0.75948 0.81674 0.84944 0.86977 0.88159 0.91908 0.92318 0.93369 0.95258 0.97094 0.98163 1.00199 1.03424 1.04797 1.05260 1.09129 1.12027 1.13652 1.16450 1.18077 1.21525 1.26029 1.30959 1.37924 1.43268 1.48621 1.73153 1.78532 22.31476 22.49576 22.54645 22.58152 22.60239 22.63336 22.68035 22.69117 22.78810 31.45984 41.53191 41.56439 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 O N C C C C C C C C C H H H H H H H H H H H -0.257100 -0.451814 -0.615252 -0.216517 -0.144330 0.291003 -0.333952 0.153748 -0.366740 -0.373982 -0.250041 -0.211239 0.271905 0.189124 0.223720 0.193372 0.266798 0.294671 0.274930 0.248254 0.360518 0.226142 0.226782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.257100 -0.091296 -0.045652 0.055387 0.044794 0.291003 0.083140 0.153748 -0.099942 -0.125728 -0.023899 0.015543 0.00000 1.32987009e+00 -5.72892534e-01 3.32996683e-01 1.45430010e+02 -4.86148629e+00 1.10730552e+02 3.84939209e+00 2.22440192e+00 6.14112433e+01 -10.5739 0.0006 0.0007 0.0008 7.6480 12.2985 67.0400 113.3822 186.6822 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 66.9740 113.3594 186.6782 226.1062 242.5823 255.3193 296.4719 354.9898 389.1949 420.6148 444.7740 480.0549 508.4102 535.1553 562.5220 615.3087 633.9268 653.1309 709.4789 758.4933 763.8372 831.8753 867.1076 872.9383 950.9153 964.3943 979.1252 991.9979 1024.1256 1033.5455 1082.2050 1101.2557 1132.3762 1149.0560 1165.0349 1175.2000 1186.3650 1208.3918 1247.0775 1275.5761 1295.7225 1317.3446 1339.2623 1368.3938 1385.3255 1395.5914 1442.1922 1466.1721 1477.9277 1587.2133 1620.2030 1637.0729 2869.9067 2955.9115 3035.2275 3081.4770 3130.8389 3147.9348 3163.2282 3172.4177 3437.4034 3457.1196 3589.4200 4.7942 3.7168 3.3025 4.4225 3.1667 4.0145 1.3378 2.6183 4.4055 4.5363 3.1625 3.5151 4.7317 4.1364 1.1509 3.9997 3.8204 1.5319 3.6696 2.3795 1.8146 2.9974 1.6132 2.0588 1.3872 4.1323 1.3140 2.1433 3.7017 2.3984 2.8543 2.3539 2.2275 1.6050 1.0957 1.9974 1.2766 1.9111 1.3470 1.3739 1.3083 1.3227 1.3282 1.5526 6.4002 1.5447 2.2495 1.1920 2.5874 7.0761 7.0992 1.0979 1.0810 1.0680 1.0849 1.0975 1.0856 1.0904 1.0944 1.0998 1.0639 1.0461 1.0975 0.0127 0.0281 0.0678 0.1332 0.1098 0.1542 0.0693 0.1944 0.3932 0.4728 0.3686 0.4773 0.7206 0.6980 0.2146 0.8922 0.9046 0.3850 1.0883 0.8066 0.6238 1.2221 0.7146 0.9243 0.7391 2.2644 0.7422 1.2426 2.2875 1.5095 1.9696 1.6820 1.6829 1.2486 0.8763 1.6253 1.0586 1.6442 1.2342 1.3171 1.2941 1.3525 1.4036 1.7129 7.2368 1.7726 2.7567 1.5098 3.3299 10.5030 10.9800 1.7336 5.2459 5.4981 5.8886 6.1400 6.2697 6.3664 6.4521 6.5216 7.4065 7.3664 8.3312 11.2934 0.2763 6.8449 5.3002 2.6377 4.3181 11.5952 1.5215 2.7467 0.6524 8.2827 15.4767 3.4253 3.8719 135.7813 1.5913 56.6809 191.9838 4.9346 50.1427 77.8636 2.3368 1.8497 18.2298 4.7813 39.3665 0.7488 21.2310 43.3931 24.3907 9.4830 30.7548 4.3867 30.9493 6.9693 35.8230 62.2310 62.9405 28.9387 1.4289 6.4805 11.7197 1.1348 13.9029 11.6658 8.5962 64.0152 8.9025 54.0770 25.0368 18.4026 53.6035 58.8518 77.5924 19.6888 32.4583 4.0452 15.5595 13.0714 15.8578 31.0175 0.7646 5.5514 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.02 0.21 0.03 0.03 0.28 -0.03 0.03 -0.25 -0.06 0.01 -0.08 0.00 -0.04 0.09 -0.01 0.00 0.04 0.05 -0.01 -0.06 0.00 -0.01 0.10 0.01 0.01 -0.12 0.00 -0.01 0.05 0.01 0.01 -0.19 0.01 0.00 -0.09 -0.20 0.06 -0.05 0.01 -0.21 0.10 -0.03 0.01 -0.20 0.25 -0.05 -0.09 0.02 0.01 -0.18 -0.13 0.12 -0.39 0.12 -0.07 -0.31 0.00 -0.02 0.11 0.03 -0.04 0.17 0.02 0.02 -0.31 0.01 0.01 -0.14 -0.01 0.01 -0.08 0.05 0.03 0.10 0.01 0.00 0.17 0.04 0.03 -0.03 -0.02 -0.01 -0.04 -0.01 0.01 -0.15 0.01 -0.02 -0.16 -0.02 0.00 -0.01 0.00 0.02 -0.21 -0.03 -0.02 0.20 -0.02 0.00 -0.06 -0.03 -0.03 0.20 0.16 0.11 -0.05 -0.11 -0.11 -0.02 -0.02 0.01 -0.27 0.08 -0.13 -0.17 0.01 0.02 -0.34 0.10 0.05 0.23 -0.11 -0.09 0.21 -0.04 -0.04 0.36 0.06 0.04 0.21 -0.02 0.00 -0.10 -0.05 -0.05 0.37 0.02 0.03 -0.11 0.18 0.01 0.11 -0.01 0.02 -0.13 -0.02 -0.04 0.04 -0.01 0.00 -0.01 -0.01 0.03 -0.12 -0.06 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