Gaussian 09 GINC-KIMIK2120 CBGUSER 000152302 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.08129999999994 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,4,5,2,3,1/CRV:2.3,7.1,8.2,9.2,11.1/rA:25OOOOO1N2N2N1CCCCCC3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s9;s2s9;s3s10;s4s11;s5s12;s9;s10;s11;s12;s13;s13;s1;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15412.inp" -scrdir="/scratch/" chk=000152302.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152302 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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 4 4 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 14 10 21 11 23 12 24 13 25 14 7 9 8 10 11 15 12 16 13 17 14 18 19 20 22 1.4271 0.9719 1.4248 0.9724 1.4162 0.9719 1.4184 0.9725 1.2271 1.2409 1.4715 1.1406 1.5471 1.5442 1.1 1.5363 1.0956 1.5302 1.0949 1.517 1.0932 1.095 1.0926 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 13 7 6 6 6 10 10 11 1 1 1 9 9 12 2 2 2 9 9 13 3 3 3 10 10 14 4 4 4 11 11 19 5 5 12 1 2 3 4 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 21 23 24 25 9 10 11 15 11 15 15 9 12 16 12 16 16 9 13 17 13 17 17 10 14 18 14 18 18 11 19 20 19 20 20 12 22 22 108.0582 107.6833 108.359 107.4191 115.51 108.8139 108.8634 108.7401 113.9159 108.7158 107.6818 110.9907 107.8631 105.0761 113.345 109.9159 109.2986 110.9208 108.1048 104.945 114.2498 109.6322 108.5471 110.48 108.0403 108.6896 110.1218 112.0218 107.3535 111.5169 107.1198 106.9282 111.2389 111.5214 108.2937 124.3085 120.4805 115.2044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 6 6 7 7 8 8 21 21 -1 -2 180.4307 estimate D2E/DX2|estimate D2E/DX2 180.5789 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 21 21 21 23 23 23 24 24 24 25 25 25 7 7 7 6 6 6 11 11 11 15 15 15 6 6 6 10 10 10 15 15 15 1 1 1 9 9 9 16 16 16 2 2 2 9 9 9 17 17 17 3 3 10 10 18 18 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 11 11 11 12 12 12 13 13 13 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 12 16 9 13 17 10 14 18 11 19 20 10 11 15 1 12 16 1 12 16 1 12 16 2 13 17 2 13 17 2 13 17 3 14 18 3 14 18 3 14 18 4 19 20 4 19 20 4 19 20 5 22 5 22 5 22 -47.9603 76.7608 -166.7248 -61.0721 64.914 -179.3875 57.1562 -63.365 -179.5534 -56.0713 65.8588 -178.2244 117.7587 -117.5615 -0.5061 -56.2782 -177.8413 59.5275 -177.9285 60.5085 -62.1227 62.002 -59.5611 177.8077 60.2375 -62.248 175.6732 -178.1396 59.3748 -62.704 -57.4898 -179.9753 57.9459 -63.0525 56.2163 175.6123 60.2469 179.5157 -61.0883 -176.7807 -57.512 61.884 58.8032 -60.7155 178.2695 -177.1888 63.2925 -57.7226 -54.5177 -174.0364 64.9486 2.057 -177.0111 -118.688 62.2439 119.1126 -59.9554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5242 LenP2D= 17916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.65D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00328 0.00361 0.00392 0.00572 0.00757 0.00873 0.01393 0.01458 0.01563 0.03817 0.03997 0.04082 0.04226 0.04717 0.04737 0.04863 0.05200 0.05284 0.05692 0.05770 0.07155 0.07629 0.07692 0.07928 0.08517 0.11376 0.11568 0.13750 0.14957 0.15796 0.16023 0.16164 0.16254 0.16726 0.17201 0.18052 0.18350 0.19215 0.19414 0.19846 0.20392 0.22016 0.22290 0.26252 0.28071 0.28679 0.29205 0.29660 0.30408 0.32911 0.33672 0.34197 0.34213 0.34298 0.34424 0.34483 0.34983 0.39355 0.41241 0.42529 0.43190 0.51858 0.52298 0.52923 0.52955 0.85085 0.90375 1.21652 RFO step: Lambda=-1.00171333D-07. 1 2 0.00069348 0.00000063 0.00000063 0.00000011 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 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 2.76444 1.88373 2.78769 1.88520 2.75271 1.89074 2.75911 1.88106 2.37010 2.39901 2.84547 2.23618 2.93748 2.92448 2.09623 2.93140 2.08593 2.91931 2.08476 2.89128 2.10229 2.09975 2.08762 2.10396 1.86140 1.85800 1.87146 1.85493 2.08466 1.93190 1.82314 1.91991 2.01140 1.88778 1.88817 1.91719 1.89942 1.83734 1.95317 1.91943 1.93364 1.91376 1.88621 1.81858 2.00482 1.91591 1.91512 1.87412 1.92150 1.93372 1.94208 1.92299 1.87018 1.91011 1.94795 1.83907 1.91250 1.95375 1.89998 2.10520 2.13490 2.04290 3.31631 3.19439 -1.33458 0.80927 2.88281 -0.77631 1.42087 -2.82608 2.34722 0.23039 -1.83521 -0.76537 1.35466 -2.86901 1.21432 -2.89379 -0.87093 -1.07989 3.09149 0.93446 3.13965 1.02785 -1.12918 1.02459 -1.08721 3.03894 0.93418 -1.19352 2.92206 3.05764 0.92994 -1.23766 -1.11069 3.04479 0.87720 -1.00995 1.09391 -3.11750 1.11211 -3.06721 -0.99544 -3.02206 -0.91820 1.15357 0.94139 -1.19990 2.97362 3.08395 0.94267 -1.16700 -1.03122 3.11068 1.00101 -0.12645 3.03572 -2.20218 0.95999 1.97783 -1.14318 0.00006 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00004 -0.00004 -0.00002 -0.00006 -0.00002 0.00000 -0.00002 -0.00007 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00007 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00009 -0.00003 -0.00002 -0.00003 -0.00011 -0.00001 -0.00004 -0.00003 0.00003 0.00002 0.00004 -0.00009 -0.00002 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 -0.00002 0.00005 0.00020 -0.00008 -0.00006 -0.00007 0.00002 -0.00002 0.00014 -0.00001 0.00004 -0.00006 0.00000 -0.00010 0.00002 0.00003 -0.00002 0.00005 0.00000 -0.00009 0.00002 -0.00004 0.00002 -0.00007 0.00012 -0.00006 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00006 0.00006 -0.00043 -0.00061 -0.00060 -0.00070 0.00018 0.00028 0.00018 0.00073 0.00083 0.00091 -0.00014 -0.00011 -0.00012 -0.00052 -0.00053 -0.00063 -0.00007 -0.00012 0.00006 -0.00007 -0.00011 0.00006 -0.00001 -0.00006 0.00011 -0.00051 -0.00059 -0.00051 -0.00035 -0.00044 -0.00036 -0.00038 -0.00047 -0.00039 0.00074 0.00067 0.00063 0.00087 0.00080 0.00076 0.00075 0.00068 0.00064 -0.00016 -0.00019 -0.00020 -0.00007 -0.00010 -0.00012 -0.00011 -0.00013 -0.00015 -0.00040 -0.00010 -0.00037 -0.00006 -0.00043 -0.00012 0.00024 0.00002 0.00008 0.00001 0.00020 0.00011 0.00007 0.00004 0.00001 -0.00002 0.00001 0.00009 0.00017 -0.00021 -0.00006 -0.00024 -0.00003 0.00000 -0.00004 -0.00024 0.00001 -0.00003 0.00002 -0.00006 -0.00026 0.00000 -0.00030 -0.00009 0.00010 -0.00003 0.00001 0.00009 0.00004 -0.00009 -0.00001 -0.00015 -0.00003 -0.00008 0.00005 -0.00010 0.00030 0.00003 0.00000 -0.00007 -0.00004 -0.00003 0.00012 -0.00027 -0.00019 0.00018 0.00022 -0.00008 0.00015 0.00005 -0.00010 0.00006 -0.00002 0.00002 -0.00001 -0.00012 0.00007 0.00004 -0.00014 0.00021 -0.00044 -0.00050 -0.00021 -0.00005 -0.00009 0.00001 0.00185 0.00187 0.00169 0.00061 0.00055 0.00052 0.00026 0.00030 0.00034 -0.00043 -0.00033 -0.00067 -0.00045 -0.00034 -0.00069 -0.00040 -0.00029 -0.00064 0.00020 0.00022 0.00012 0.00020 0.00021 0.00011 0.00010 0.00011 0.00001 -0.00033 -0.00061 -0.00033 -0.00051 -0.00078 -0.00051 -0.00038 -0.00066 -0.00038 -0.00080 -0.00070 -0.00069 -0.00080 -0.00070 -0.00068 -0.00078 -0.00068 -0.00066 0.00013 0.00028 0.00046 0.00060 0.00033 0.00047 0.00015 -0.00001 0.00006 -0.00001 0.00009 0.00010 0.00004 0.00001 0.00004 0.00000 0.00005 0.00000 0.00015 -0.00015 -0.00006 -0.00022 -0.00005 -0.00001 -0.00004 -0.00023 0.00003 -0.00004 0.00002 -0.00007 -0.00022 -0.00003 -0.00034 -0.00011 0.00014 0.00017 -0.00007 0.00002 -0.00003 -0.00007 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00010 0.00020 0.00005 0.00002 -0.00009 0.00001 -0.00003 0.00003 -0.00025 -0.00023 0.00020 0.00015 0.00004 0.00009 0.00007 -0.00009 0.00002 -0.00001 0.00002 0.00000 -0.00018 0.00007 0.00011 -0.00008 -0.00022 -0.00105 -0.00110 -0.00091 0.00014 0.00019 0.00019 0.00259 0.00269 0.00260 0.00047 0.00044 0.00040 -0.00026 -0.00023 -0.00030 -0.00051 -0.00044 -0.00062 -0.00052 -0.00046 -0.00063 -0.00041 -0.00035 -0.00052 -0.00031 -0.00038 -0.00040 -0.00015 -0.00023 -0.00025 -0.00028 -0.00036 -0.00038 0.00041 0.00006 0.00029 0.00037 0.00002 0.00025 0.00037 0.00002 0.00025 -0.00096 -0.00089 -0.00089 -0.00088 -0.00080 -0.00080 -0.00089 -0.00081 -0.00081 -0.00027 0.00018 0.00009 0.00054 -0.00010 0.00035 2.76459 1.88372 2.78776 1.88518 2.75280 1.89085 2.75914 1.88108 2.37014 2.39901 2.84552 2.23618 2.93762 2.92433 2.09617 2.93118 2.08588 2.91930 2.08471 2.89106 2.10231 2.09971 2.08764 2.10389 1.86117 1.85798 1.87111 1.85482 2.08481 1.93207 1.82307 1.91993 2.01137 1.88771 1.88814 1.91719 1.89938 1.83730 1.95316 1.91933 1.93384 1.91381 1.88623 1.81849 2.00483 1.91587 1.91515 1.87387 1.92128 1.93393 1.94223 1.92303 1.87027 1.91018 1.94786 1.83908 1.91249 1.95377 1.89997 2.10502 2.13496 2.04300 3.31623 3.19417 -1.33563 0.80817 2.88190 -0.77618 1.42106 -2.82589 2.34981 0.23308 -1.83260 -0.76490 1.35510 -2.86861 1.21406 -2.89403 -0.87123 -1.08040 3.09105 0.93384 3.13913 1.02739 -1.12982 1.02417 -1.08756 3.03842 0.93387 -1.19390 2.92167 3.05749 0.92972 -1.23790 -1.11097 3.04444 0.87682 -1.00954 1.09398 -3.11721 1.11248 -3.06719 -0.99519 -3.02169 -0.91818 1.15383 0.94042 -1.20078 2.97273 3.08308 0.94187 -1.16780 -1.03211 3.10987 1.00020 -0.12673 3.03590 -2.20209 0.96054 1.97773 -1.14283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000018 0.004114 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.155632e-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 4 4 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 14 10 21 11 23 12 24 13 25 14 7 9 8 10 11 15 12 16 13 17 14 18 19 20 22 1.4629 0.9968 1.4752 0.9976 1.4567 1.0005 1.4601 0.9954 1.2542 1.2695 1.5058 1.1833 1.5544 1.5476 1.1093 1.5512 1.1038 1.5448 1.1032 1.53 1.1125 1.1111 1.1047 1.1134 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 13 7 6 6 6 10 10 11 1 1 1 9 9 12 2 2 2 9 9 13 3 3 3 10 10 14 4 4 4 11 11 19 5 5 12 1 2 3 4 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 21 23 24 25 9 10 11 15 11 15 15 9 12 16 12 16 16 9 13 17 13 17 17 10 14 18 14 18 18 11 19 20 19 20 20 12 22 22 106.6503 106.4557 107.2265 106.2794 119.4423 110.6897 104.4582 110.0026 115.2445 108.1619 108.184 109.8471 108.8288 105.2718 111.9086 109.9752 110.7892 109.6503 108.0719 104.1968 114.8679 109.7733 109.7284 107.3794 110.0941 110.7942 111.2727 110.1791 107.1535 109.4411 111.6094 105.3708 109.5782 111.9418 108.8606 120.619 122.3207 117.0493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 6 7 8 21 -1 190.0103 -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 21 21 21 23 23 23 24 24 24 25 25 25 7 7 7 6 6 6 11 11 11 15 15 15 6 6 6 10 10 10 15 15 15 1 1 1 9 9 9 16 16 16 2 2 2 9 9 9 17 17 17 3 3 10 10 18 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 10 10 10 11 11 11 12 12 12 13 13 13 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 9 12 16 9 13 17 10 14 18 11 19 20 10 11 15 1 12 16 1 12 16 1 12 16 2 13 17 2 13 17 2 13 17 3 14 18 3 14 18 3 14 18 4 19 20 4 19 20 4 19 20 5 22 5 22 5 -76.4657 46.3677 165.1727 -44.4795 81.4097 -161.9227 134.486 13.2004 -105.1495 -43.8524 77.6162 -164.3822 69.5752 -165.8022 -49.9007 -61.8733 177.1295 53.5407 179.8886 58.8913 -64.6975 58.7045 -62.2927 174.1184 53.5244 -68.3838 167.4219 175.19 53.2818 -70.9124 -63.6379 174.4538 50.2596 -57.8659 62.6765 -178.6197 63.7192 -175.7383 -57.0345 -173.1513 -52.6089 66.0949 53.9374 -68.7491 170.3756 176.6975 54.0111 -66.8643 -59.0845 178.229 57.3537 -7.2452 173.9338 -126.1755 55.0036 113.3214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,4,5,2,3,1/CRV:2.3,7.1,8.2,9.2,11.1/rA:25OOOOO1N2N2N1CCCCCC3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s9;s2s9;s3s10;s4s11;s5s12;s9;s10;s11;s12;s13;s13;s1;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.898485 0.000000 2.840894 4.660530 0.000000 5.770973 2.817842 5.598207 0.000000 3.400494 6.833649 2.668359 6.963699 0.000000 2.840794 2.874822 4.304106 4.319525 5.859812 0.000000 3.350935 3.370345 4.788736 5.342691 6.521997 1.240947 0.000000 4.109077 4.117824 5.459509 6.353372 7.272767 2.381505 1.140602 0.000000 2.451914 2.446584 2.983727 3.826475 4.813202 1.471514 2.297425 3.300301 0.000000 1.427131 3.836227 2.426595 4.411857 3.464662 2.455012 3.346777 4.325955 1.547061 0.000000 3.838281 1.424824 3.653792 2.438358 5.549238 2.453376 3.343640 4.322021 1.544153 2.591274 0.000000 2.396265 4.414861 1.416188 4.735250 2.430070 3.843901 4.648337 5.539092 2.576309 1.536323 3.124172 0.000000 4.423910 2.393090 4.688483 1.418375 6.020632 3.015027 4.134886 5.213940 2.582064 3.126556 1.530247 3.753709 0.000000 2.819919 5.867885 2.374308 5.797848 1.227073 4.956320 5.773983 6.648405 3.902319 2.502986 4.516130 1.516958 4.843092 0.000000 2.715076 2.658636 2.651894 4.586266 4.895888 2.101320 2.360681 3.067660 1.100038 2.166939 2.150894 2.807187 3.500508 4.196258 0.000000 2.012534 4.170224 3.361425 4.115670 3.825066 2.698344 3.789325 4.858029 2.179070 1.095558 2.859577 2.161726 2.815274 2.715413 3.075513 0.000000 4.170843 2.008375 3.196388 2.642446 5.187278 3.401144 4.213977 5.121632 2.172394 2.858912 1.094900 2.809038 2.146238 4.224744 2.461670 3.253415 0.000000 3.361687 4.130008 2.047684 4.016992 3.093530 4.213016 5.130330 6.082629 2.864046 2.194316 2.827185 1.093245 3.297982 2.117932 3.199114 2.537112 2.250388 0.000000 4.627201 2.671883 5.424931 2.031052 6.694384 2.740730 3.818965 4.877051 2.879512 3.536406 2.180519 4.490813 1.094991 5.517389 3.854824 3.104428 3.066439 4.216950 0.000000 4.101326 3.354708 4.462573 2.026825 5.329453 3.395816 4.610647 5.738333 2.840340 2.796810 2.182228 3.289363 1.092596 4.111587 3.829809 2.218954 2.532287 2.825971 1.773086 0.000000 0.971911 4.875927 2.623338 6.178389 3.669243 2.964364 3.151637 3.708456 2.522463 1.959906 3.998018 2.685458 4.868976 3.298547 2.374093 2.815896 4.271655 3.678503 5.099151 4.710910 0.000000 3.255573 6.176364 3.373718 5.645032 2.024640 5.186774 6.143526 7.105264 4.291976 2.839927 4.762198 2.224108 4.734069 1.104094 4.818681 2.600823 4.572361 2.528624 5.344015 3.826541 3.956316 0.000000 4.969267 0.972356 5.240764 3.149000 7.304732 2.494792 2.885957 3.604411 2.608821 4.055958 1.953782 4.919113 2.579215 6.314670 2.936237 4.283870 2.819120 4.763029 2.438261 3.581031 4.975873 6.555683 0.000000 2.451442 5.178986 0.971852 6.310980 2.589316 4.335628 4.655697 5.209625 3.228035 2.566902 4.223059 1.953737 5.266456 2.558039 2.803811 3.549854 3.954566 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|24 H 1S|2S|25 H 1S|2S 1.13231 0.85943 0.94738 0.90392 1.31619 1.00578 1.13843 0.50021 0.23552 0.34322 1.13229 0.85948 0.94405 0.90703 1.00405 1.27566 1.18583 0.23141 0.46296 0.41097 1.13227 0.85952 0.94391 0.90014 1.33966 1.03488 1.09691 0.50861 0.22416 0.35923 1.13228 0.85954 0.94437 0.88934 1.12838 1.07737 1.26325 0.31551 0.35499 0.44570 1.13256 0.85913 0.98403 0.84638 1.13784 0.98983 1.24005 0.25735 0.31697 0.38051 1.15966 0.83042 0.87054 0.79224 1.00372 0.88042 1.04387 0.19893 0.03960 0.25622 1.15943 0.83067 0.89882 0.44348 1.02483 1.03038 1.00047 0.25406 0.10473 0.27380 1.16041 0.82959 0.95331 0.79027 0.91421 0.95140 0.83427 0.21148 0.18997 0.18344 1.17436 0.81393 0.73617 0.60919 0.83453 0.88853 0.88325 0.03624 0.15130 0.07233 1.17438 0.81402 0.74226 0.55458 0.86677 0.75469 0.95395 0.04068 0.04031 0.28173 1.17437 0.81404 0.74464 0.53591 0.78174 0.89813 0.90060 0.07669 0.08505 0.16750 1.17433 0.81403 0.74721 0.53488 0.91240 0.91857 0.77594 0.04049 0.19492 0.03688 1.17431 0.81423 0.74398 0.58142 0.95154 0.77090 0.90784 0.26288 0.06185 0.09660 1.17462 0.81389 0.80062 0.44481 0.87165 0.72025 0.89948 0.06613 0.13637 0.15445 0.51441 0.20731 0.51874 0.20713 0.51913 0.19909 0.51569 0.21373 0.51954 0.26001 0.52270 0.26479 0.49985 0.16762 0.51691 0.31368 0.49470 0.16437 0.49446 0.17221 0.49209 0.15705 -2.1717 -0.2684 -0.8911 2.3627 -95.1336 -92.1506 -89.4206 0.0248 -0.4599 -4.5257 -2.8987 0.0843 2.8143 0.0248 -0.4599 -4.5257 -112.3469 -39.6013 -10.8015 38.4357 23.9285 -16.7522 5.7177 -5.1214 15.4972 -15.4989 -2605.7230 -1563.6259 -364.9904 -18.9435 -2.0813 -14.5038 67.3207 -4.6300 -6.5854 -603.6062 -470.0277 -282.6092 -5.9383 10.8330 22.3622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,4,5,2,3,1/CRV:2.3,7.1,8.2,9.2,11.1/rA:25OOOOO1N2N2N1CCCCCC3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s9;s2s9;s3s10;s4s11;s5s12;s9;s10;s11;s12;s13;s13;s1;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937787 0.000000 2.801089 4.775883 0.000000 5.893452 2.789492 5.661638 0.000000 3.612174 6.913380 2.689213 6.944620 0.000000 2.953394 2.738984 4.351189 4.284289 6.036289 0.000000 2.861567 3.835323 4.758754 5.551099 6.353124 1.269501 0.000000 3.405795 4.923534 5.545780 6.709304 7.007404 2.442665 1.183337 0.000000 2.469895 2.471145 2.970381 3.862362 4.869330 1.505756 2.399619 3.521123 0.000000 1.462878 3.889131 2.424479 4.497192 3.543731 2.517441 3.064590 3.994930 1.554445 0.000000 3.880075 1.475183 3.672125 2.453511 5.540239 2.413686 3.607107 4.782442 1.547571 2.619766 0.000000 2.451752 4.495076 1.456674 4.772266 2.422533 3.899827 4.507736 5.416687 2.573334 1.551227 3.122703 0.000000 4.481750 2.444697 4.653031 1.460056 5.904389 3.034123 4.277980 5.438410 2.606188 3.124959 1.544830 3.668820 0.000000 2.964126 5.939067 2.448308 5.803592 1.254204 5.057864 5.518331 6.288625 3.928111 2.543496 4.510260 1.530002 4.719571 0.000000 2.691199 2.729779 2.624600 4.619885 4.959455 2.154181 2.668407 3.620484 1.109278 2.172957 2.167239 2.813742 3.533318 4.241879 0.000000 2.051606 4.217059 3.391412 4.258880 3.906285 2.718938 3.343942 4.259641 2.192495 1.103824 2.917254 2.200050 2.846834 2.747967 3.090086 0.000000 4.259420 2.047314 3.255402 2.698182 5.216836 3.381342 4.479890 5.625629 2.183389 2.962361 1.103206 2.890900 2.180403 4.307051 2.434872 3.424002 0.000000 3.419416 4.146261 2.123707 3.982742 3.072119 4.184423 5.035290 6.065669 2.802958 2.198753 2.749076 1.112483 3.120754 2.140686 3.156647 2.587629 2.281251 0.000000 4.510996 2.763700 5.289036 2.135724 6.453254 2.666229 3.833881 4.920442 2.816791 3.358795 2.184379 4.276305 1.111138 5.236126 3.843486 2.882435 3.096732 3.947746 0.000000 4.293536 3.418159 4.391126 2.051159 5.171018 3.596477 4.742323 5.869557 2.948680 2.894034 2.209595 3.178495 1.104723 3.956516 3.899110 2.428998 2.531671 2.566412 1.802404 0.000000 0.996826 5.143611 2.285161 6.358905 3.444477 3.453783 3.291693 3.750042 2.752743 1.992317 4.164395 2.488231 5.021735 3.081404 2.567419 2.858441 4.355549 3.526799 5.190386 4.875063 0.000000 3.363063 6.236154 3.462324 5.691990 2.075043 5.241189 5.751924 6.527218 4.303435 2.860776 4.769730 2.264909 4.619912 1.113369 4.851269 2.610124 4.710604 2.613324 5.024018 3.709495 3.759272 0.000000 4.827747 0.997602 5.190287 3.318573 7.274742 2.189109 3.182861 4.202702 2.497971 3.970286 2.001284 4.877972 2.767059 6.274799 2.829796 4.221116 2.849361 4.703987 2.683028 3.778973 5.118235 6.515369 0.000000 3.306682 5.761822 1.000539 6.482822 2.099491 5.268907 5.586359 6.282020 3.930192 3.162241 4.626563 1.996554 5.502629 2.344421 3.593727 4.024331 4.148030 2.669832 6.153931 5.109219 2.709373 3.454410 6.189552 0.000000 6.210824 2.245583 5.938607 0.995416 7.534117 4.242794 5.489688 6.625563 3.943558 4.880294 2.470793 5.242644 1.984298 6.431109 4.558535 4.790188 2.757637 4.512192 2.484348 2.852510 6.604354 6.435341 2.797759 6.823295 0.000000 0.7253803 0.4901915 0.3352211 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5227 LenP2D= 17837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.92D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 159 159 159 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -774.233910404657 -773.203863695426 1.030046709231 -773.951466515078 -0.747602819652 -774.328851309541 -0.377384794463 -774.392901042810 -0.064049733269 -774.523296206956 -0.130395164147 -774.534835787590 -0.011539580633 -774.536675770507 -0.001839982918 -774.536777772014 -0.000102001507 -774.536785455486 -0.000007683472 -774.536786543407 -0.000001087921 -774.536809984782 -0.000023441376 -774.536810079507 -0.000000094725 -774.536810128176 -0.000000048669 -774.536810195064 -0.000000066888 -774.536810246183 -0.000000051120 -774.536810255018 -0.000000008835 -774.536810255322 -0.000000000304 -774.536810255348 -0.000000000026 -774.536810255343 0.000000000005 -774.536810255 20 7.722784398868e+02 -3.733154111854e+03 1.227404688898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.54400689e-01 -1.05580650e-01 -3.50604845e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005887671 -0.014508429 -0.017255909 -0.012244512 0.004820029 0.024403577 -0.015749592 0.007589171 0.032514673 0.008507444 0.027600214 0.001342545 0.023932349 -0.016150761 0.012286522 -0.004710366 0.020317281 -0.024954739 0.027738906 0.050878805 -0.018096693 -0.041159467 -0.084515007 0.031919841 0.013180728 0.012558888 0.003120470 -0.008365791 0.019936252 -0.005141826 0.017174669 0.002492881 -0.010535872 0.005331227 0.002038827 -0.005296547 0.005542653 -0.010394384 -0.010528591 -0.011466337 0.014941532 -0.020504295 0.003334541 -0.000219245 0.008953522 -0.001928027 0.000690148 -0.005527737 0.003222927 0.001751962 0.004221922 -0.003378593 0.006614691 0.004009725 -0.002008812 -0.014562696 -0.007619809 0.005645338 0.002887090 -0.003145037 -0.001242082 -0.016772400 0.011996451 -0.002246787 0.005966979 -0.009394250 -0.014970063 -0.010770090 -0.009389169 0.013573994 -0.014604874 0.000778072 -0.013602016 0.001413135 0.011843155 0.084515007 0.017772247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.576065329126 -774.576087743007 -0.000022413882 -774.576087220289 0.000000522719 -774.576088107090 -0.000000886801 -774.576088112466 -0.000000005376 -774.576088227147 -0.000000114681 -774.576088238017 -0.000000010870 -774.576088238258 -0.000000000241 -774.576088238273 -0.000000000015 -774.576088238283 -0.000000000010 -774.576088238 10 7.711962455536e+02 -3.711079706119e+03 1.217375335338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821098 -18.804998 -18.795657 -18.783762 -18.761868 -14.175662 -14.093742 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|24 H 1S|2S|25 H 1S|2S 1.13236 0.85943 0.94625 0.92304 1.29003 1.01115 1.13513 0.48643 0.29220 0.34445 1.13237 0.85944 0.94553 0.92380 0.99874 1.21084 1.22269 0.26512 0.43293 0.46292 1.13233 0.85949 0.94203 0.91840 1.09454 1.26452 1.08500 0.33435 0.47867 0.35841 1.13236 0.85948 0.94754 0.90532 1.15021 1.05883 1.22741 0.34944 0.37161 0.43295 1.13260 0.85911 0.98295 0.86800 1.13275 0.96141 1.25669 0.26753 0.33716 0.39534 1.15976 0.83036 0.87390 0.80820 1.02676 0.80073 1.06696 0.28647 -0.02876 0.31301 1.15953 0.83068 0.89867 0.50225 0.99506 1.00148 1.00339 0.28759 0.01359 0.29210 1.16056 0.82950 0.96512 0.83810 0.83563 0.90665 0.90484 0.20222 0.16331 0.23069 1.17441 0.81396 0.73757 0.60622 0.80260 0.87900 0.90087 0.03255 0.10684 0.09407 1.17446 0.81403 0.74279 0.56737 0.86559 0.73018 0.94934 0.03469 0.01790 0.24926 1.17444 0.81403 0.74304 0.57186 0.75968 0.89310 0.89763 0.07775 0.09150 0.15299 1.17439 0.81407 0.74454 0.56918 0.90323 0.91369 0.75866 0.05012 0.22716 0.02153 1.17439 0.81425 0.74225 0.60016 0.92469 0.76732 0.90208 0.22493 0.07150 0.10422 1.17469 0.81392 0.80390 0.46265 0.85976 0.66557 0.93448 0.05386 0.13165 0.15382 0.50829 0.19224 0.51492 0.21128 0.51628 0.21564 0.50705 0.24613 0.51180 0.26698 0.51773 0.28634 0.47538 0.17101 0.50739 0.29028 0.47463 0.16559 0.46571 0.15625 0.47723 0.16590 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N C C C C C C H H H H H H H H H H H -0.420465 -0.454376 -0.467730 -0.435138 -0.193519 -0.137375 0.015666 -0.036623 -0.148091 -0.145603 -0.176027 -0.176581 -0.325793 -0.054291 0.299472 0.273805 0.268077 0.246817 0.221216 0.195932 0.353602 0.202328 0.359779 0.378047 0.356870 0.00000 4.29662575e-01 1.50308439e-01 -2.20208382e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0921 0.3820 -0.0560 1.1583 -88.1511 -100.6336 -84.6735 4.3386 0.1044 -5.1705 3.0016 -9.4809 6.4792 4.3386 0.1044 -5.1705 -54.3436 -24.9196 1.7922 41.3350 9.6967 8.2127 19.6374 -3.8312 32.5934 -6.5627 -2395.7309 -1809.3390 -364.2408 54.4067 9.5178 40.7024 -37.0111 -14.7189 -62.7114 -622.7137 -410.3474 -320.9295 -39.4668 -38.7575 39.2284 0 -774.5760882 4.344E-9 3.001E-5 2.2316456,-7.0487896,4.8171441,3.2256133,0.0775887,-3.8441202 C01 [X(C6H11N3O5)] 0.4296626 0.1503084 -0.0220208 @ 0.000022838 -0.000073357 -0.000012167 -0.000012778 -0.000019531 0.000011892 -0.000038403 -0.000060671 0.000014941 -0.000015778 0.000007244 -0.000006526 0.000000487 -0.000001239 0.000022943 0.000003980 -0.000030120 0.000001678 -0.000013913 -0.000033866 -0.000039722 0.000013928 0.000046616 0.000005436 -0.000050696 0.000039623 0.000028749 0.000088455 0.000100428 0.000024517 0.000013606 -0.000045359 -0.000014402 0.000005587 0.000005149 -0.000083883 -0.000006955 -0.000012203 0.000025968 -0.000061897 -0.000017371 -0.000007122 0.000008655 0.000007530 -0.000022541 -0.000008752 -0.000019390 0.000014519 -0.000017868 -0.000016405 -0.000002466 -0.000000611 0.000004765 0.000016016 0.000007995 0.000011873 0.000009886 -0.000002326 0.000011434 0.000008389 -0.000001446 0.000023012 -0.000024747 0.000002619 0.000023261 0.000028890 0.000012935 0.000014527 0.000005481 0.000043418 0.000048224 -0.000011500 0.000006919 -0.000014173 0.000005770 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,4,5,2,3,1/CRV:2.3,7.1,8.2,9.2,11.1/rA:25OOOOO1N2N2N1CCCCCC3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s9;s2s9;s3s10;s4s11;s5s12;s9;s10;s11;s12;s13;s13;s1;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000152302 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H11N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.08129999999994 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,4,5,2,3,1/CRV:2.3,7.1,8.2,9.2,11.1/rA:25OOOOO1N2N2N1CCCCCC3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s9;s2s9;s3s10;s4s11;s5s12;s9;s10;s11;s12;s13;s13;s1;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9090.inp" -scrdir="/scratch/" chk=000152302-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152302 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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| 0.000299 0.000087 0.097888 0.025412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.229646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.9320537200 162 380 162 54 54 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,4,5,2,3,1/CRV:2.3,7.1,8.2,9.2,11.1/rA:25OOOOO1N2N2N1CCCCCC3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s9;s2s9;s3s10;s4s11;s5s12;s9;s10;s11;s12;s13;s13;s1;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937787 0.000000 2.801089 4.775884 0.000000 5.893451 2.789492 5.661638 0.000000 3.612174 6.913380 2.689212 6.944620 0.000000 2.953394 2.738984 4.351190 4.284288 6.036289 0.000000 2.861567 3.835323 4.758754 5.551099 6.353124 1.269501 0.000000 3.405794 4.923534 5.545780 6.709303 7.007403 2.442664 1.183336 0.000000 2.469895 2.471144 2.970382 3.862361 4.869331 1.505755 2.399619 3.521122 0.000000 1.462878 3.889130 2.424480 4.497192 3.543731 2.517441 3.064590 3.994929 1.554445 0.000000 3.880075 1.475184 3.672125 2.453511 5.540238 2.413686 3.607107 4.782442 1.547570 2.619765 0.000000 2.451752 4.495076 1.456674 4.772266 2.422533 3.899827 4.507736 5.416686 2.573334 1.551228 3.122702 0.000000 4.481750 2.444697 4.653032 1.460055 5.904390 3.034123 4.277980 5.438410 2.606188 3.124960 1.544830 3.668821 0.000000 2.964126 5.939067 2.448308 5.803591 1.254205 5.057864 5.518330 6.288624 3.928111 2.543496 4.510259 1.530002 4.719571 0.000000 2.691198 2.729779 2.624601 4.619884 4.959455 2.154181 2.668407 3.620483 1.109278 2.172956 2.167238 2.813741 3.533317 4.241879 0.000000 2.051607 4.217058 3.391412 4.258879 3.906285 2.718938 3.343942 4.259640 2.192494 1.103824 2.917253 2.200050 2.846834 2.747966 3.090085 0.000000 4.259420 2.047313 3.255403 2.698181 5.216836 3.381341 4.479889 5.625628 2.183389 2.962361 1.103205 2.890900 2.180403 4.307051 2.434871 3.424002 0.000000 3.419416 4.146260 2.123707 3.982741 3.072119 4.184423 5.035290 6.065668 2.802958 2.198754 2.749076 1.112483 3.120755 2.140685 3.156647 2.587629 2.281251 0.000000 4.510996 2.763700 5.289037 2.135724 6.453253 2.666229 3.833881 4.920442 2.816791 3.358795 2.184379 4.276305 1.111137 5.236125 3.843486 2.882434 3.096731 3.947746 0.000000 4.293537 3.418158 4.391127 2.051158 5.171019 3.596476 4.742323 5.869557 2.948679 2.894035 2.209595 3.178495 1.104723 3.956516 3.899110 2.428998 2.531670 2.566412 1.802403 0.000000 0.996825 5.143611 2.285160 6.358904 3.444476 3.453784 3.291693 3.750042 2.752744 1.992317 4.164395 2.488230 5.021735 3.081404 2.567419 2.858440 4.355549 3.526798 5.190386 4.875063 0.000000 3.363063 6.236154 3.462324 5.691989 2.075043 5.241189 5.751924 6.527218 4.303436 2.860776 4.769730 2.264910 4.619913 1.113369 4.851269 2.610124 4.710604 2.613325 5.024018 3.709495 3.759272 0.000000 4.827747 0.997603 5.190288 3.318573 7.274743 2.189109 3.182861 4.202702 2.497971 3.970286 2.001285 4.877972 2.767059 6.274800 2.829796 4.221116 2.849361 4.703987 2.683028 3.778973 5.118236 6.515369 0.000000 3.306682 5.761822 1.000538 6.482822 2.099491 5.268908 5.586359 6.282020 3.930193 3.162241 4.626563 1.996554 5.502629 2.344421 3.593727 4.024331 4.148031 2.669831 6.153931 5.109219 2.709373 3.454411 6.189553 0.000000 6.210825 2.245584 5.938608 0.995416 7.534118 4.242794 5.489689 6.625563 3.943557 4.880294 2.470794 5.242645 1.984298 6.431109 4.558535 4.790188 2.757637 4.512192 2.484348 2.852509 6.604355 6.435342 2.797759 6.823295 0.000000 C6H11N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.08129999999994 AuxInfo=1/0/N:13,14,11,12,9,10,8,6,7,4,5,2,3,1/CRV:2.3,7.1,8.2,9.2,11.1/rA:25OOOOO1N2N2N1CCCCCC3HHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s9;s2s9;s3s10;s4s11;s5s12;s9;s10;s11;s12;s13;s13;s1;s14;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7253803 0.4901915 0.3352212 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= 5671 NPrTT= 29247 LenC2= 5227 LenP2D= 17837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.92D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -774.294223102747 -773.641038257672 0.653184845075 -774.011933496331 -0.370895238659 -774.131456654815 -0.119523158484 -774.495766707100 -0.364310052286 -774.531977775007 -0.036211067907 -774.571502801506 -0.039525026499 -774.575854017291 -0.004351215785 -774.576088757976 -0.000234740685 -774.576109718360 -0.000020960384 -774.576113699579 -0.000003981220 -774.576076673110 0.000037026469 -774.576075408873 0.000001264237 -774.576076850965 -0.000001442092 -774.576077117021 -0.000000266056 -774.576077253110 -0.000000136089 -774.576077278686 -0.000000025577 -774.576077280129 -0.000000001442 -774.576077280273 -0.000000000144 -774.576077280286 -0.000000000013 -774.576077280296 -0.000000000010 -774.576077280 21 7.711962801394e+02 -3.711079758306e+03 1.217375347167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89432014. IVT= 100516 IEndB= 100516 NGot= 2818572288 MDV= 2731305567 LenX= 2731305567 LenY= 2731278882 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.48D-15 1.28D-09 XBig12= 3.03D+02 9.78D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.48D-15 1.28D-09 XBig12= 4.72D+02 5.48D+00. 75 vectors produced by pass 2 Test12= 7.48D-15 1.28D-09 XBig12= 2.11D+00 1.90D-01. 75 vectors produced by pass 3 Test12= 7.48D-15 1.28D-09 XBig12= 1.41D-03 4.31D-03. 56 vectors produced by pass 4 Test12= 7.48D-15 1.28D-09 XBig12= 1.98D-07 4.74D-05. 8 vectors produced by pass 5 Test12= 7.48D-15 1.28D-09 XBig12= 1.52D-11 3.44D-07. 1 vectors produced by pass 6 Test12= 7.48D-15 1.28D-09 XBig12= 2.55D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.032 3.146 128.878 0.004 0.207 78.144 177.812 -10.912 295.007 -4.321 -2.971 134.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT927.800S Sat Sep 2 11:06:47 2017 -18.82110 -18.80499 -18.79566 -18.78377 -18.76187 -14.17566 -14.09374 -14.07556 -10.03505 -10.00525 -10.00242 -9.98610 -9.98081 -9.95881 -1.06162 -1.01936 -0.98193 -0.96186 -0.95815 -0.92744 -0.91761 -0.76978 -0.72094 -0.66639 -0.61993 -0.59020 -0.56936 -0.52540 -0.49950 -0.49589 -0.48722 -0.47041 -0.46837 -0.45904 -0.44514 -0.43645 -0.42517 -0.40589 -0.40222 -0.39212 -0.38290 -0.37694 -0.36528 -0.33684 -0.32618 -0.30802 -0.28857 -0.28369 -0.27716 -0.26492 -0.26096 -0.25285 -0.23783 -0.22158 -0.12391 -0.09762 -0.06034 -0.00185 0.01683 0.04415 0.05286 0.06317 0.06509 0.07748 0.08609 0.09434 0.10225 0.10400 0.11910 0.13276 0.13568 0.15521 0.16302 0.17107 0.18036 0.18332 0.20924 0.21715 0.22717 0.25604 0.26571 0.26737 0.29355 0.30931 0.31426 0.32453 0.32874 0.35341 0.35493 0.36168 0.36730 0.36985 0.39928 0.40404 0.42178 0.43088 0.44684 0.45720 0.47115 0.48013 0.51712 0.52027 0.54621 0.57085 0.58264 0.59961 0.61011 0.62776 0.64258 0.65549 0.66508 0.68278 0.71264 0.74452 0.74965 0.75989 0.79959 0.80863 0.82054 0.84646 0.85736 0.88550 0.89827 0.91075 0.91731 0.93282 0.94347 0.96457 0.98784 1.00985 1.02348 1.05498 1.06953 1.10218 1.11837 1.12769 1.16026 1.17603 1.23804 1.29862 1.34992 1.41567 1.47420 1.54473 1.63371 1.69102 1.72495 1.73664 22.34700 22.43692 22.50320 22.56789 22.58768 22.61499 31.13389 31.49431 31.52520 41.42916 41.47353 41.48790 41.49165 41.52539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N C C C C C C H H H H H H H H H H H -0.420495 -0.454351 -0.467781 -0.435118 -0.193497 -0.137362 0.015643 -0.036614 -0.147915 -0.145907 -0.176149 -0.176119 -0.325802 -0.054406 0.299462 0.273837 0.268025 0.246708 0.221236 0.195941 0.353616 0.202340 0.359798 0.378045 0.356866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N N N C C C C C C -0.066879 -0.094553 -0.089736 -0.078252 -0.193497 -0.137362 0.015643 -0.036614 0.151548 0.127930 0.091876 0.070589 0.091375 0.147933 0.00000 -3.87417224e-01 -2.34417535e-01 -5.16984194e-02 1.12031661e+02 3.14635873e+00 1.28877813e+02 3.87221124e-03 2.07017219e-01 7.81438028e+01 -8.1448 -0.0003 0.0005 0.0008 7.2236 10.0597 39.8849 51.2975 61.0273 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4684 51.1486 61.0094 76.2121 92.3371 108.9435 130.1546 164.4027 187.2839 220.0047 256.1511 257.3469 285.1864 300.5826 318.9950 356.7274 461.2867 471.4284 486.3810 492.2254 507.0853 568.6190 575.9822 586.6431 661.6461 685.5088 709.7282 805.0083 810.9360 864.8362 903.2568 953.4437 983.8319 1000.5631 1014.4106 1028.6164 1065.0854 1078.8007 1121.4881 1158.7984 1185.1241 1219.4057 1231.0298 1238.2344 1256.0035 1265.7169 1283.8755 1311.2535 1326.7919 1338.3087 1345.1204 1363.0794 1370.6316 1376.3414 1397.5001 1471.9039 1622.0963 2056.6151 2946.7921 2957.9737 2962.5706 2995.4826 3045.2432 3060.9366 3063.1325 3412.7286 3465.0206 3481.6037 3497.3097 5.1503 7.5679 9.6188 7.6940 5.0906 4.3759 6.3925 4.4774 4.7912 5.1526 4.9117 5.3347 6.3792 5.2240 7.0181 5.3418 1.4556 1.3070 2.5611 6.7587 2.0909 1.6484 1.3483 1.8019 4.0020 3.1910 4.3391 3.4214 3.8904 2.9412 2.6357 2.6188 3.9688 3.1899 2.2845 3.5365 3.1624 3.3163 2.4720 1.1125 1.2683 1.3069 1.2795 1.6616 4.2227 1.5004 1.3557 1.2463 1.2405 1.2818 1.3030 1.3829 1.2093 1.1981 1.2502 1.0914 8.7164 13.6226 1.0817 1.0658 1.0886 1.0839 1.0911 1.0873 1.0906 1.0645 1.0647 1.0647 1.0648 0.0047 0.0117 0.0211 0.0263 0.0256 0.0306 0.0638 0.0713 0.0990 0.1469 0.1899 0.2082 0.3057 0.2781 0.4208 0.4005 0.1825 0.1711 0.3570 0.9648 0.3168 0.3140 0.2635 0.3654 1.0322 0.8835 1.2877 1.3063 1.5074 1.2961 1.2670 1.4026 2.2633 1.8815 1.3851 2.2046 2.1137 2.2740 1.8318 0.8802 1.0496 1.1449 1.1425 1.5010 3.9248 1.4162 1.3166 1.2625 1.2866 1.3527 1.3891 1.5138 1.3385 1.3372 1.4386 1.3931 13.5126 33.9482 5.5343 5.4943 5.6296 5.7302 5.9613 6.0020 6.0289 7.3049 7.5314 7.6041 7.6735 2.0072 2.0490 1.1120 0.2478 3.9177 12.1382 4.5706 0.9749 8.8284 10.0641 8.3077 7.0482 18.6780 15.2651 8.0857 3.5474 49.0773 63.7426 8.0844 25.6441 72.0778 107.2740 189.5667 57.6570 26.7656 21.8749 41.6911 28.5988 26.0959 20.2023 44.3017 43.3444 14.6479 76.7074 60.5006 30.1553 43.0099 24.2069 8.8857 138.2044 16.3999 16.4322 9.1532 49.5956 73.8557 12.7071 15.3340 7.4885 33.7892 60.3503 8.8047 26.5109 55.5398 40.6080 4.9794 2.2610 135.2689 378.0930 11.0623 49.2894 63.4203 6.4190 16.0343 32.9225 38.4686 54.9055 31.4247 21.2791 16.1233 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.01 -0.06 0.08 -0.01 -0.10 -0.19 0.33 0.02 0.00 0.01 -0.09 0.01 -0.12 -0.11 0.00 -0.01 0.02 0.01 -0.01 0.06 0.01 -0.01 0.11 0.02 -0.02 0.03 0.01 -0.03 0.04 0.04 -0.02 -0.02 -0.03 0.06 0.15 -0.05 -0.02 -0.04 0.07 -0.19 0.05 0.03 -0.03 0.03 -0.01 -0.13 0.06 0.09 -0.03 0.02 0.00 0.09 0.42 -0.12 -0.01 -0.08 -0.07 -0.05 0.04 0.00 0.03 -0.09 0.20 -0.44 0.12 0.03 0.01 -0.11 -0.20 0.34 -0.09 0.04 0.03 -0.14 0.05 -0.11 -0.27 -0.05 -0.03 0.07 0.04 0.11 0.01 0.30 0.10 -0.04 -0.09 0.27 0.14 -0.05 -0.05 0.00 -0.08 -0.06 0.07 -0.11 -0.06 0.13 -0.03 -0.10 -0.05 -0.01 -0.14 -0.09 0.02 -0.07 -0.04 -0.07 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