Gaussian 09 GINC-KIMIK2119 CBGUSER 000118251 EM64L-G09RevD.01 25-Aug-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 178.12319999999994 0 1 AuxInfo=1/0/N:7,5,14,12,13,9,10,11,6,8,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C2C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s7;s7;s7;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14673.inp" -scrdir="/scratch/" chk=000118251.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 000118251 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 14 12 12 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 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 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 R25 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 12 12 13 13 14 8 25 8 11 5 6 8 11 7 15 16 9 10 17 18 19 12 20 13 21 14 22 14 23 24 1.3613 0.9809 1.2255 1.161 1.5611 1.5377 1.5446 1.4872 1.5281 1.0998 1.0971 1.3725 1.3726 1.0939 1.094 1.0952 1.3948 1.0831 1.3949 1.0848 1.3949 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 5 5 5 6 6 8 4 4 4 7 7 15 4 4 9 5 5 5 17 17 18 1 1 2 6 6 12 6 6 13 9 9 14 10 10 14 12 12 13 1 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 12 12 12 13 13 13 14 14 14 25 6 8 11 8 11 11 7 15 16 15 16 16 9 10 10 17 18 19 18 19 19 2 4 4 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 111.8086 109.9219 108.4389 108.1046 109.6539 114.3796 106.1333 115.2487 109.1088 111.2635 107.1657 108.3613 105.1378 118.3461 118.3311 123.3228 111.6145 111.8354 109.7124 108.5108 107.5277 107.4596 121.9764 113.291 124.7317 118.3378 124.4901 117.172 118.3357 122.7478 118.9114 120.001 120.0462 119.9528 120.0018 120.0066 119.9913 120.0009 119.9939 120.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 3 3 11 11 4 4 18 18 -1 -2 180.0969 estimate D2E/DX2|estimate D2E/DX2 179.2988 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 25 25 6 6 6 8 8 8 11 11 11 5 5 8 8 11 11 5 5 6 6 11 11 4 4 4 15 15 15 16 16 16 4 4 10 10 4 4 9 9 6 6 20 20 6 6 21 21 9 9 22 22 10 10 23 23 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 4 7 15 16 7 15 16 7 15 16 9 10 9 10 9 10 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -0.1815 -179.858 63.8506 -175.5703 -60.015 -176.2854 -55.7063 59.849 -61.6292 58.9499 174.5052 -121.8046 58.2055 119.0731 -60.9168 0.0079 -179.982 175.6093 -4.0568 -64.3593 115.9745 59.6684 -119.9977 -61.6054 60.1741 179.3117 176.7606 -61.46 57.6776 63.7748 -174.4457 -55.3081 -179.9859 0.0202 0.0034 -179.9905 -179.9975 0.835 0.0132 -179.1543 -0.0169 179.9898 179.9774 -0.0159 -0.0163 -179.8089 179.1839 -0.6088 0.0137 179.9649 -179.9929 -0.0418 0.0031 -179.948 179.7958 -0.1553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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= 5378 LenP2D= 18789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.34D-04 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 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00242 0.00391 0.00426 0.01852 0.02144 0.02149 0.02157 0.02159 0.02161 0.02210 0.02296 0.02394 0.02433 0.03439 0.04059 0.04640 0.05368 0.05419 0.05658 0.06756 0.07655 0.07827 0.08292 0.09167 0.12305 0.14525 0.15871 0.15984 0.16000 0.16000 0.16001 0.16007 0.16013 0.16060 0.19206 0.19425 0.21292 0.21983 0.22009 0.22265 0.23950 0.24975 0.26228 0.26615 0.29275 0.29544 0.30144 0.33671 0.33890 0.34053 0.34258 0.34361 0.34397 0.35260 0.35270 0.35297 0.35392 0.35735 0.42241 0.43002 0.45192 0.46502 0.48058 0.50381 0.51057 0.51387 0.87226 1.24261 RFO step: Lambda=-1.70696380D-07. 1 2 0.00143835 0.00000093 0.00000063 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.62459 1.88206 2.35829 2.25237 2.97721 2.94333 2.93071 2.79268 2.90844 2.09057 2.08558 2.67335 2.68113 2.08655 2.08787 2.08706 2.67147 2.06969 2.66660 2.07113 2.66927 2.07008 2.67279 2.07023 2.07015 1.91948 1.94182 1.89355 1.89637 1.86274 1.94550 1.92322 1.98174 1.88679 1.86922 1.92398 1.93468 1.86255 2.12571 2.07344 2.08392 1.94662 1.94658 1.91624 1.88776 1.88377 1.88052 2.15043 1.95513 2.17685 2.09790 2.09544 2.08984 2.09837 2.09805 2.08667 2.10049 2.08603 2.09666 2.09967 2.08753 2.09599 2.08599 2.09875 2.09844 3.08343 3.12924 -0.01286 3.08835 1.07580 -3.06684 -1.06570 3.11981 -1.02282 0.97831 -1.07238 1.06817 3.06931 -2.06915 1.05646 2.15134 -1.00623 0.05060 -3.10697 2.62690 -0.55579 -1.56221 1.53828 0.55277 -2.62993 -1.05024 1.06259 -3.13746 3.11304 -1.05731 1.02583 1.05474 -3.11561 -1.03248 3.11721 -0.02456 -0.00830 3.13310 -3.11909 0.03775 0.00692 -3.11943 0.00357 -3.13864 -3.13783 0.00313 -0.00077 -3.13874 3.12567 -0.01230 0.00261 3.14072 -3.13836 -0.00024 -0.00400 3.14107 3.13395 -0.00417 -0.00015 0.00001 0.00019 0.00003 0.00000 0.00010 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00002 0.00009 0.00010 0.00009 0.00004 0.00005 0.00004 0.00000 0.00002 0.00001 0.00015 0.00013 0.00019 0.00017 0.00022 0.00021 -0.00013 -0.00020 -0.00015 -0.00022 -0.00013 -0.00020 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00002 0.00025 0.00004 -0.00002 0.00037 -0.00002 0.00005 -0.00008 -0.00010 -0.00003 -0.00005 -0.00008 -0.00003 -0.00002 -0.00003 -0.00008 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00009 -0.00003 -0.00001 0.00016 0.00001 0.00013 0.00012 0.00024 -0.00019 -0.00031 -0.00013 0.00003 -0.00014 0.00019 0.00002 0.00002 0.00014 -0.00004 -0.00010 -0.00013 0.00001 -0.00001 0.00002 0.00005 0.00007 -0.00019 0.00016 0.00001 0.00003 -0.00017 0.00014 0.00011 -0.00007 -0.00004 0.00004 -0.00004 0.00000 -0.00006 -0.00001 0.00006 -0.00003 0.00000 0.00003 0.00082 -0.00066 0.00074 0.00011 -0.00124 -0.00106 -0.00109 -0.00086 -0.00067 -0.00070 -0.00109 -0.00090 -0.00093 0.00159 0.00160 0.00128 0.00128 0.00162 0.00162 0.00179 0.00115 0.00201 0.00136 0.00175 0.00110 0.00053 0.00048 0.00056 0.00043 0.00038 0.00046 0.00027 0.00022 0.00030 0.00014 0.00017 0.00013 0.00017 -0.00017 0.00002 -0.00016 0.00003 -0.00001 -0.00010 -0.00004 -0.00013 0.00007 0.00014 -0.00012 -0.00004 -0.00009 -0.00012 0.00001 -0.00003 0.00006 0.00010 -0.00002 0.00002 -0.00035 0.00003 0.00025 0.00004 -0.00004 0.00035 -0.00001 0.00007 -0.00008 -0.00011 -0.00003 -0.00005 -0.00007 -0.00004 -0.00002 -0.00004 -0.00010 -0.00001 0.00000 0.00002 -0.00005 -0.00002 -0.00009 -0.00003 -0.00001 0.00014 0.00002 0.00012 0.00015 0.00020 -0.00014 -0.00035 -0.00014 0.00002 -0.00016 0.00022 0.00004 0.00003 0.00020 -0.00008 -0.00013 -0.00014 0.00001 -0.00001 0.00002 0.00005 0.00007 -0.00018 0.00012 0.00004 0.00004 -0.00021 0.00017 0.00013 -0.00009 -0.00004 0.00005 -0.00005 0.00000 -0.00006 -0.00001 0.00007 -0.00003 0.00000 0.00003 0.00076 -0.00065 0.00079 0.00009 -0.00115 -0.00095 -0.00099 -0.00082 -0.00062 -0.00066 -0.00109 -0.00089 -0.00093 0.00174 0.00173 0.00146 0.00146 0.00184 0.00183 0.00167 0.00095 0.00186 0.00115 0.00162 0.00090 0.00053 0.00046 0.00056 0.00044 0.00037 0.00046 0.00025 0.00018 0.00027 0.00013 0.00015 0.00014 0.00016 -0.00017 0.00000 -0.00017 -0.00001 0.00000 -0.00010 -0.00003 -0.00012 0.00007 0.00015 -0.00009 -0.00001 -0.00010 -0.00013 0.00000 -0.00003 0.00006 0.00010 -0.00002 0.00002 2.62424 1.88209 2.35853 2.25241 2.97718 2.94368 2.93070 2.79275 2.90835 2.09046 2.08555 2.67330 2.68106 2.08651 2.08784 2.08702 2.67137 2.06968 2.66659 2.07115 2.66922 2.07006 2.67270 2.07020 2.07013 1.91962 1.94184 1.89367 1.89651 1.86294 1.94536 1.92287 1.98160 1.88681 1.86906 1.92420 1.93472 1.86257 2.12592 2.07337 2.08379 1.94648 1.94659 1.91623 1.88778 1.88382 1.88059 2.15025 1.95525 2.17689 2.09794 2.09524 2.09001 2.09849 2.09796 2.08663 2.10054 2.08598 2.09666 2.09961 2.08752 2.09606 2.08596 2.09875 2.09847 3.08419 3.12859 -0.01207 3.08845 1.07464 -3.06779 -1.06670 3.11899 -1.02345 0.97765 -1.07347 1.06728 3.06838 -2.06742 1.05819 2.15281 -1.00477 0.05244 -3.10514 2.62857 -0.55484 -1.56035 1.53942 0.55439 -2.62902 -1.04972 1.06305 -3.13691 3.11348 -1.05694 1.02629 1.05499 -3.11543 -1.03220 3.11734 -0.02441 -0.00817 3.13326 -3.11925 0.03775 0.00675 -3.11943 0.00357 -3.13874 -3.13786 0.00301 -0.00070 -3.13859 3.12558 -0.01231 0.00251 3.14059 -3.13835 -0.00028 -0.00394 3.14117 3.13393 -0.00415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000028 0.004290 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.431705e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 12 12 13 13 14 8 25 8 11 5 6 8 11 7 15 16 9 10 17 18 19 12 20 13 21 14 22 14 23 24 1.3889 0.9959 1.248 1.1919 1.5755 1.5575 1.5509 1.4778 1.5391 1.1063 1.1036 1.4147 1.4188 1.1042 1.1049 1.1044 1.4137 1.0952 1.4111 1.096 1.4125 1.0954 1.4144 1.0955 1.0955 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 5 5 5 6 6 8 4 4 4 7 7 15 4 4 9 5 5 5 17 17 18 1 1 2 6 6 12 6 6 13 9 9 14 10 10 14 12 12 13 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 3 11 4 18 -1 176.6673 -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 25 25 6 6 6 8 8 8 11 11 11 5 5 8 8 11 11 5 5 6 6 11 11 4 4 4 15 15 15 16 16 16 4 4 10 10 4 4 9 9 6 6 20 20 6 6 21 21 9 9 22 22 10 10 23 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 4 7 15 16 7 15 16 7 15 16 9 10 9 10 9 10 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -0.7369 176.9497 61.6386 -175.7171 -61.0603 178.7522 -58.6035 56.0532 -61.4427 61.2016 175.8583 -118.5537 60.5307 123.263 -57.6526 2.8991 -178.0165 150.5105 -31.8445 -89.5083 88.1367 31.6713 -150.6837 -60.1746 60.8819 -179.7633 178.3643 -60.5792 58.7756 60.4322 -178.5113 -59.1565 178.6033 -1.4073 -0.4758 179.5137 -178.7105 2.1632 0.3963 -178.7301 0.2048 -179.8309 -179.7847 0.1796 -0.0443 -179.8366 179.0877 -0.7045 0.1496 179.9501 -179.8145 -0.014 -0.2294 179.9701 179.5618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:7,5,14,12,13,9,10,11,6,8,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C2C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s7;s7;s7;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263158 0.000000 3.570379 4.343083 0.000000 2.429394 2.458550 2.648098 0.000000 3.753456 2.778626 3.464616 1.561074 0.000000 2.975520 3.464987 3.574506 1.537656 2.537155 0.000000 5.020484 4.304869 3.763555 2.609076 1.528144 3.119190 0.000000 1.361334 1.225455 3.412167 1.544624 2.519554 2.519507 3.923962 0.000000 3.623041 4.651358 3.506108 2.500400 3.589790 1.372455 3.770832 3.552490 0.000000 3.585020 3.633002 4.890674 2.500289 3.024684 1.372553 3.672575 3.033690 2.416040 0.000000 2.833902 3.398323 1.160952 1.487195 2.468117 2.542444 3.034411 2.423685 2.807013 3.797878 0.000000 4.659438 5.740160 4.840542 3.782141 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13228 0.85942 0.95207 0.86818 1.24872 1.13661 1.09044 0.46943 0.33502 0.28749 1.13249 0.85917 0.97626 0.84178 1.02625 1.15616 1.21164 0.31961 0.31259 0.36121 1.16037 0.82962 0.94837 0.74127 0.87639 0.95187 0.91022 0.19283 0.17776 0.18828 1.17429 0.81375 0.72868 0.60751 0.89578 0.83519 0.89316 -0.03390 -0.01998 -0.00715 1.17427 0.81419 0.72442 0.64600 0.93549 0.90726 0.82491 0.19729 0.11025 0.09801 1.17432 0.81380 0.75575 0.36550 0.86513 0.88860 0.87156 -0.15509 -0.03626 -0.01543 1.17418 0.81433 0.72250 0.69785 0.93213 0.87905 0.92115 0.21619 0.14321 0.20848 1.17459 0.81385 0.80581 0.23089 0.77156 0.88529 0.79982 0.16529 0.14787 0.08717 1.17431 0.81394 0.75211 0.55457 0.93821 0.87167 0.84402 0.05556 0.20551 0.19352 1.17428 0.81400 0.75002 0.52664 0.93736 0.87161 0.85327 0.06493 0.19676 0.21439 1.17458 0.81357 0.77799 0.34532 0.82847 0.86940 0.84374 0.22752 0.18569 0.19050 1.17438 0.81407 0.75664 0.51684 0.93077 0.85722 0.83574 0.02136 0.15177 0.18431 1.17437 0.81408 0.75515 0.52594 0.92908 0.86090 0.83577 0.03130 0.16477 0.16621 1.17438 0.81412 0.75603 0.52222 0.94819 0.84862 0.82919 0.14795 0.08489 0.11824 0.51435 0.24662 0.51611 0.24651 0.51400 0.25381 0.51396 0.24629 0.51360 0.26124 0.51791 0.21711 0.51982 0.22027 0.52008 0.24208 0.52023 0.24379 0.51983 0.24189 0.47585 0.13437 2.8499 -1.8565 1.1011 3.5750 -80.9699 -82.8503 -80.6612 3.6274 -1.5799 6.4530 0.5239 -1.3565 0.8326 3.6274 -1.5799 6.4530 43.8383 -27.7961 -6.4969 14.5020 -11.7496 -7.1491 -0.7342 -14.3684 -14.3790 -35.2309 -1688.1721 -822.9920 -706.0940 12.1898 0.8370 39.1945 46.8809 3.8335 10.6897 -468.2951 -420.3327 -231.1995 23.4765 23.1351 35.5213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:7,5,14,12,13,9,10,11,6,8,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C2C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s7;s7;s7;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320563 0.000000 3.420765 4.697596 0.000000 2.439132 2.483444 2.668558 0.000000 3.721686 2.882072 3.477057 1.575474 0.000000 3.193689 3.243718 3.555856 1.557541 2.586013 0.000000 4.985043 4.390468 3.725002 2.605406 1.539079 3.121233 0.000000 1.388872 1.247952 3.539867 1.550864 2.537175 2.494303 3.936693 0.000000 3.927841 4.549573 3.534905 2.597899 3.681010 1.414675 3.784306 3.628924 0.000000 3.899136 3.234480 4.929818 2.562824 3.132781 1.418795 3.742925 2.999632 2.446404 0.000000 2.684598 3.624880 1.191903 1.477821 2.481019 2.508938 3.025541 2.484218 2.849767 3.820213 0.000000 5.063036 5.547407 4.890140 3.893668 4.841875 2.451901 4.801723 4.780391 1.413679 2.822344 4.262944 0.000000 5.038596 4.531651 5.973601 3.868927 4.439029 2.453572 4.768908 4.320894 2.823705 1.411103 4.961850 2.442206 0.000000 5.539190 5.546686 5.963420 4.396017 5.155591 2.839018 5.226353 5.066480 2.451856 2.450657 5.145557 1.412518 1.414381 0.000000 3.799993 2.976117 3.520778 2.188435 1.106283 3.525197 2.184144 2.733358 4.585751 4.118647 2.714606 5.834272 5.473965 6.211014 0.000000 4.052296 2.583874 4.495510 2.173152 1.103640 2.795099 2.189947 2.695219 4.080621 2.802703 3.413060 5.045074 4.082125 5.051571 1.773200 0.000000 5.313427 4.749645 4.176288 2.879116 2.198957 2.797694 1.104155 4.281698 3.272287 3.264325 3.433155 4.042184 4.036108 4.377931 3.111053 2.556451 0.000000 5.113215 4.969417 3.086376 2.884911 2.199454 3.528084 1.104851 4.298682 3.884522 4.450692 2.726653 4.996608 5.447214 5.683690 2.549816 3.114888 1.788945 0.000000 5.852826 4.952389 4.653644 3.554089 2.177079 4.113262 1.104426 4.712995 4.841732 4.515140 4.018265 5.770068 5.499166 6.061681 2.511822 2.522215 1.786009 1.784460 0.000000 3.985193 5.010363 2.797882 2.809311 3.939337 2.180150 3.925883 3.920025 1.095233 3.441537 2.459674 2.175799 3.918912 3.441089 4.683320 4.583126 3.589857 3.713419 5.018080 0.000000 3.928052 2.620722 5.370527 2.752816 2.985760 2.186094 3.864422 2.814604 3.442527 1.095995 4.191962 3.918210 2.172149 3.439838 3.839492 2.323140 3.587650 4.718270 4.454531 4.352208 0.000000 5.824308 6.550981 5.289956 4.769597 5.743586 3.440502 5.552138 5.699129 2.173609 3.917762 4.878252 1.095437 3.437483 2.179125 6.701293 6.045706 4.776766 5.586894 6.524009 2.496737 5.013626 0.000000 5.785702 4.969470 6.995919 4.734588 5.133848 3.443264 5.504401 5.003746 3.919195 2.172286 5.939828 3.436994 1.095517 2.180454 6.138411 4.574838 4.770646 6.294540 6.096648 5.014402 2.493005 4.346294 0.000000 6.549843 6.549155 6.979505 5.491430 6.210037 3.934492 6.196861 6.122615 3.444994 3.443499 6.210728 2.180437 2.181924 1.095474 7.278440 6.054752 5.277034 6.653645 6.978427 4.345591 4.343551 2.514249 2.515222 0.000000 0.995943 2.415130 4.350668 3.312075 4.455014 3.995458 5.821421 1.966233 4.784718 4.464705 3.660176 5.811848 5.549433 6.148561 4.441047 4.625943 6.166206 6.018579 6.621129 4.913735 4.336636 6.587080 6.170013 7.109753 0.000000 0.9166312 0.5594609 0.5129245 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= 160 160 160 160 160 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= 5374 LenP2D= 18723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.95D-04 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.824738374768 -629.773419668725 0.051318706043 -629.997449863113 -0.224030194388 -630.012356267494 -0.014906404381 -630.119307509988 -0.106951242494 -630.123426172963 -0.004118662975 -630.124242762625 -0.000816589662 -630.124378799637 -0.000136037012 -630.124387086338 -0.000008286701 -630.124375725130 0.000011361208 -630.124375610240 0.000000114891 -630.124375888490 -0.000000278250 -630.124375915913 -0.000000027423 -630.124375933138 -0.000000017225 -630.124375934503 -0.000000001366 -630.124375934527 -0.000000000024 -630.124375934559 -0.000000000032 -630.124375934560 -0.000000000001 -630.124375935 18 6.278193227802e+02 -3.189113866533e+03 1.071178487697e+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. 1.12123219e+00 -7.30406880e-01 4.33208778e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013019322 0.012626911 -0.019692133 -0.016825868 -0.022530132 0.025005672 -0.031911074 0.048659972 -0.038575652 -0.009597452 0.003108594 0.006342990 -0.011556837 0.003739622 0.007140437 -0.052812998 0.009641075 -0.007274132 0.004031785 0.001026853 -0.002236237 0.005968034 0.012260527 -0.001675118 0.021737088 0.016272990 -0.016213815 0.016020370 -0.018299542 0.013288505 0.038308344 -0.050529556 0.039393418 0.008837647 0.006798904 -0.006419920 0.006354254 -0.009087862 0.007257522 0.013804284 0.000257498 -0.001560205 -0.004427599 -0.003451286 -0.002627783 0.003416455 -0.006634104 -0.003116682 0.007033278 0.001856603 -0.000316221 -0.002036115 0.005667815 -0.004008150 -0.002204948 0.000090070 0.005601450 -0.009571372 0.002292618 -0.001647794 -0.005668481 -0.003333263 0.003714476 0.003141717 0.003985746 -0.003851586 0.003432589 -0.004297765 0.003394698 0.006550790 -0.000344327 -0.000463545 -0.005043212 -0.009777962 -0.001460195 0.052812998 0.015924640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.138056281490 -630.138175895821 -0.000119614331 -630.138173489927 0.000002405894 -630.138176666203 -0.000003176276 -630.138168721781 0.000007944422 -630.138168447156 0.000000274625 -630.138168892043 -0.000000444887 -630.138168935424 -0.000000043381 -630.138168978812 -0.000000043388 -630.138168980132 -0.000000001320 -630.138168980267 -0.000000000136 -630.138168980272 -0.000000000005 -630.138168980268 0.000000000004 -630.138168980 13 6.269809777698e+02 -3.168049601869e+03 1.061179618038e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833509 -18.791305 -14.022224 -10.063669 -9.987204 -9.955769 -9.942902 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13237 0.85934 0.95703 0.88455 1.23946 1.13264 1.07331 0.47410 0.33962 0.29146 1.13254 0.85912 0.97666 0.86177 1.04088 1.13697 1.19627 0.37591 0.27981 0.36419 1.16044 0.82959 0.95266 0.76302 0.85847 0.95033 0.89825 0.20643 0.18979 0.20003 1.17432 0.81378 0.72798 0.61011 0.88492 0.83616 0.89224 -0.01834 -0.03301 0.01739 1.17432 0.81420 0.72561 0.65452 0.92571 0.90847 0.81323 0.18184 0.11055 0.09638 1.17440 0.81385 0.75087 0.43265 0.84873 0.87478 0.85177 -0.14374 -0.01617 0.01585 1.17422 0.81435 0.72150 0.70808 0.92624 0.87072 0.91884 0.21211 0.14388 0.21138 1.17467 0.81383 0.80690 0.25186 0.72885 0.90250 0.79128 0.17892 0.13584 0.06349 1.17438 0.81399 0.75196 0.57754 0.92546 0.86139 0.82783 0.04182 0.20380 0.20069 1.17436 0.81403 0.75109 0.55463 0.92545 0.86381 0.83134 0.05321 0.19199 0.21786 1.17461 0.81360 0.78208 0.35368 0.81139 0.86876 0.83294 0.22815 0.17209 0.18581 1.17442 0.81412 0.75590 0.52901 0.91780 0.85819 0.82782 0.02090 0.14570 0.18371 1.17441 0.81412 0.75482 0.53643 0.91898 0.86018 0.82549 0.02947 0.15744 0.17274 1.17442 0.81415 0.75610 0.53990 0.94134 0.84391 0.81607 0.14197 0.08164 0.12829 0.51220 0.26049 0.51202 0.24589 0.50917 0.25671 0.50927 0.25160 0.50970 0.26737 0.51287 0.23110 0.51347 0.22551 0.51518 0.25209 0.51547 0.25348 0.51531 0.25083 0.47034 0.14084 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 N C C C C C C C C C C C H H H H H H H H H H H -0.383879 -0.224129 -0.009015 0.094461 -0.404831 0.397000 -0.701313 0.151858 -0.378858 -0.377791 -0.223134 -0.227560 -0.244086 -0.237800 0.227308 0.242095 0.234121 0.239127 0.222924 0.256026 0.261020 0.232730 0.231044 0.233865 0.388818 0.00000 8.79499055e-01 -6.70141697e-01 4.70309866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2355 -1.7033 1.1954 3.0541 -77.1264 -85.0433 -81.8656 5.5597 -2.7407 7.3566 4.2187 -3.6982 -0.5205 5.5597 -2.7407 7.3566 30.8472 -18.3945 -7.5350 10.5883 -20.1813 -3.7093 -1.5610 -13.3104 -16.0454 -35.7028 -1669.8501 -907.7209 -704.8700 46.1981 -18.3222 45.0446 65.1004 -9.9092 25.4746 -459.3239 -427.9435 -241.6432 24.3865 22.0507 36.5472 0 -630.138169 3.112E-9 5.623E-5 3.136493,-2.7495218,-0.3869712,4.1335102,-2.0376324,5.469448 C01 [X(C11H11N1O2)] 0.8794991 -0.6701417 0.4703099 @ 0.000051213 -0.000034868 0.000170051 0.000002736 -0.000163988 0.000106300 -0.000036945 -0.000000575 -0.000026994 -0.000073505 -0.000075429 0.000078891 -0.000031289 0.000025233 0.000041424 0.000054847 0.000058007 -0.000034637 0.000004635 0.000011356 -0.000002376 -0.000081129 0.000215174 -0.000255159 0.000080605 -0.000012163 -0.000007575 0.000011299 0.000033013 -0.000021056 0.000052387 0.000006876 0.000001261 -0.000027316 -0.000023633 0.000012444 0.000031488 -0.000000264 -0.000005691 -0.000016184 -0.000004897 0.000003789 0.000033234 -0.000002155 -0.000001440 -0.000004276 0.000007204 -0.000013315 -0.000007571 -0.000006119 -0.000011490 0.000005685 -0.000004552 0.000000530 0.000011842 0.000001902 -0.000014637 -0.000024941 -0.000012319 0.000010518 -0.000001162 -0.000002957 -0.000001173 -0.000008308 -0.000007309 -0.000007529 -0.000007665 0.000006222 -0.000006571 -0.000005356 -0.000000772 -0.000011866 -0.000014325 -0.000012986 -0.000003700 178.12319999999994 AuxInfo=1/0/N:7,5,14,12,13,9,10,11,6,8,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C2C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s7;s7;s7;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000118251 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:7,5,14,12,13,9,10,11,6,8,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C2C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s7;s7;s7;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6578.inp" -scrdir="/scratch/" chk=000118251-Freq.chk nprocshared=8 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 000118251 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 14 12 12 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 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 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| 0.000326 0.000087 0.023549 0.008228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.412332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.7508575846 162 380 162 50 50 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 0 178.12319999999994 AuxInfo=1/0/N:7,5,14,12,13,9,10,11,6,8,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C2C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s7;s7;s7;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320563 0.000000 3.420764 4.697595 0.000000 2.439132 2.483443 2.668558 0.000000 3.721687 2.882073 3.477057 1.575474 0.000000 3.193689 3.243718 3.555856 1.557542 2.586013 0.000000 4.985043 4.390467 3.725003 2.605406 1.539079 3.121234 0.000000 1.388873 1.247951 3.539867 1.550864 2.537175 2.494304 3.936693 0.000000 3.927840 4.549572 3.534905 2.597899 3.681010 1.414674 3.784305 3.628925 0.000000 3.899136 3.234480 4.929818 2.562824 3.132780 1.418794 3.742924 2.999632 2.446403 0.000000 2.684598 3.624879 1.191904 1.477820 2.481019 2.508938 3.025541 2.484218 2.849767 3.820212 0.000000 5.063036 5.547407 4.890140 3.893669 4.841875 2.451901 4.801723 4.780392 1.413679 2.822344 4.262944 0.000000 5.038595 4.531651 5.973601 3.868927 4.439028 2.453571 4.768907 4.320894 2.823704 1.411103 4.961849 2.442205 0.000000 5.539190 5.546686 5.963420 4.396018 5.155591 2.839018 5.226353 5.066481 2.451856 2.450657 5.145557 1.412518 1.414381 0.000000 3.799993 2.976118 3.520778 2.188435 1.106284 3.525198 2.184144 2.733358 4.585751 4.118647 2.714605 5.834273 5.473965 6.211015 0.000000 4.052297 2.583874 4.495511 2.173152 1.103640 2.795099 2.189946 2.695220 4.080621 2.802703 3.413059 5.045074 4.082125 5.051572 1.773200 0.000000 5.313427 4.749645 4.176289 2.879117 2.198957 2.797695 1.104155 4.281699 3.272287 3.264325 3.433155 4.042184 4.036108 4.377931 3.111054 2.556451 0.000000 5.113214 4.969417 3.086376 2.884911 2.199454 3.528084 1.104852 4.298682 3.884522 4.450692 2.726653 4.996608 5.447213 5.683690 2.549816 3.114888 1.788945 0.000000 5.852825 4.952389 4.653644 3.554089 2.177078 4.113262 1.104425 4.712994 4.841732 4.515140 4.018265 5.770067 5.499165 6.061681 2.511822 2.522214 1.786009 1.784460 0.000000 3.985193 5.010362 2.797882 2.809311 3.939337 2.180150 3.925883 3.920026 1.095233 3.441536 2.459674 2.175799 3.918911 3.441089 4.683320 4.583127 3.589857 3.713418 5.018079 0.000000 3.928052 2.620722 5.370527 2.752816 2.985759 2.186094 3.864421 2.814604 3.442526 1.095995 4.191961 3.918210 2.172149 3.439839 3.839492 2.323140 3.587650 4.718270 4.454530 4.352208 0.000000 5.824308 6.550981 5.289956 4.769598 5.743586 3.440503 5.552138 5.699130 2.173610 3.917763 4.878252 1.095438 3.437483 2.179125 6.701293 6.045707 4.776767 5.586894 6.524009 2.496737 5.013627 0.000000 5.785702 4.969470 6.995920 4.734588 5.133847 3.443264 5.504401 5.003746 3.919195 2.172286 5.939828 3.436995 1.095518 2.180455 6.138412 4.574838 4.770646 6.294540 6.096648 5.014402 2.493006 4.346295 0.000000 6.549843 6.549154 6.979505 5.491430 6.210037 3.934491 6.196860 6.122615 3.444994 3.443499 6.210728 2.180437 2.181924 1.095473 7.278439 6.054752 5.277033 6.653644 6.978426 4.345591 4.343551 2.514249 2.515221 0.000000 0.995944 2.415130 4.350668 3.312075 4.455015 3.995458 5.821421 1.966233 4.784717 4.464705 3.660176 5.811848 5.549433 6.148561 4.441047 4.625944 6.166207 6.018580 6.621129 4.913736 4.336636 6.587081 6.170013 7.109752 0.000000 C11H11NO2 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 0 178.12319999999994 AuxInfo=1/0/N:7,5,14,12,13,9,10,11,6,8,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:25OO1N1CCC3CC3C3C3C2C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s7;s7;s7;s9;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9166313 0.5594609 0.5129246 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= 5374 LenP2D= 18723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.95D-04 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.854761248982 -629.763132070581 0.091629178402 -630.001289913476 -0.238157842895 -630.032409121554 -0.031119208078 -630.130746827520 -0.098337705966 -630.136499676529 -0.005752849009 -630.138017366879 -0.001517690350 -630.138171100067 -0.000153733188 -630.138188318476 -0.000017218409 -630.138190589834 -0.000002271358 -630.138175134345 0.000015455490 -630.138175328303 -0.000000193959 -630.138175252442 0.000000075861 -630.138175350789 -0.000000098347 -630.138175361744 -0.000000010955 -630.138175362236 -0.000000000492 -630.138175362289 -0.000000000053 -630.138175362288 0.000000000001 -630.138175362 18 6.269808984102e+02 -3.168049513210e+03 1.061179581853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431366. IVT= 99868 IEndB= 99868 NGot= 2818572288 MDV= 2731306215 LenX= 2731306215 LenY= 2731279530 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=89338959. 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= 7.18D-15 1.28D-09 XBig12= 2.27D+02 6.94D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 6.52D+01 1.56D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 4.39D-01 8.19D-02. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 1.92D-04 1.62D-03. 55 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 3.99D-08 1.91D-05. 6 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 4.24D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 9.63D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.605 -3.994 111.840 -0.846 21.061 109.565 245.666 -11.933 212.200 -4.883 85.659 219.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.500S 2017-08-25T19:39:02.000+02:00 -18.83351 -18.79130 -14.02223 -10.06367 -9.98719 -9.95577 -9.94290 -9.92268 -9.92091 -9.92050 -9.92019 -9.91996 -9.91975 -9.89310 -1.04299 -0.96288 -0.84789 -0.80349 -0.76636 -0.69288 -0.68955 -0.67073 -0.59602 -0.57713 -0.56281 -0.54218 -0.50302 -0.48369 -0.44446 -0.43753 -0.42134 -0.41388 -0.40982 -0.39842 -0.38838 -0.37753 -0.36367 -0.34189 -0.33540 -0.32927 -0.32280 -0.31782 -0.31476 -0.30723 -0.30319 -0.29680 -0.29352 -0.25733 -0.24056 -0.23625 -0.08034 -0.05608 -0.04679 -0.01981 -0.01852 0.01927 0.07305 0.07915 0.08645 0.09758 0.10564 0.11772 0.12213 0.12990 0.14077 0.14627 0.15893 0.16207 0.16512 0.17133 0.19012 0.20101 0.20297 0.21476 0.23078 0.24166 0.24452 0.25671 0.26198 0.26778 0.27816 0.28992 0.29318 0.31611 0.32325 0.32746 0.33563 0.34946 0.35236 0.36277 0.36940 0.38382 0.39018 0.39385 0.41202 0.41578 0.42984 0.43467 0.45074 0.45914 0.46551 0.47871 0.49355 0.50041 0.51610 0.53352 0.55972 0.56859 0.58882 0.59498 0.61185 0.61634 0.63345 0.64274 0.67028 0.67257 0.70536 0.72158 0.76099 0.76339 0.79763 0.80555 0.83780 0.84479 0.89519 0.91245 0.93221 0.93589 0.95055 0.98533 1.00594 1.02539 1.05448 1.06663 1.09105 1.11366 1.13040 1.14693 1.16985 1.20533 1.27194 1.28848 1.33323 1.35900 1.41345 1.48515 1.62796 1.72457 22.28917 22.43671 22.52105 22.54555 22.56769 22.57493 22.62988 22.64989 22.67233 22.69983 22.76826 31.49771 41.44183 41.53558 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 N C C C C C C C C C C C H H H H H H H H H H H -0.383891 -0.224148 -0.008998 0.094887 -0.404860 0.396770 -0.701438 0.151789 -0.378911 -0.377607 -0.223304 -0.227569 -0.244094 -0.237772 0.227300 0.242083 0.234155 0.239154 0.222955 0.256062 0.260993 0.232734 0.231050 0.233852 0.388810 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 N C C C C C C C C C C C 0.004919 -0.224148 -0.008998 0.094887 0.064523 0.396770 -0.005175 0.151789 -0.122849 -0.116615 -0.223304 0.005164 -0.013044 -0.003920 0.00000 -8.62252787e-01 6.49849626e-01 5.27129518e-01 1.42604541e+02 -3.99357700e+00 1.11840078e+02 -8.45797270e-01 2.10612899e+01 1.09564919e+02 -7.1377 0.0005 0.0007 0.0008 9.0092 11.1811 48.3539 50.7831 78.8407 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 48.2751 50.6729 78.8353 112.8655 119.9993 147.3867 173.6221 190.9603 236.0257 271.0179 326.2874 351.2891 391.7479 404.9873 427.1673 486.9170 499.9693 565.0033 601.8946 616.2879 621.3513 669.7089 703.4887 707.7078 766.1022 780.6582 859.6648 887.8893 920.9614 950.0830 980.7366 985.0528 990.4316 1001.8240 1028.1043 1059.6434 1080.6625 1089.8231 1098.7586 1142.5112 1175.9186 1186.7050 1200.9251 1279.5779 1296.8479 1327.3886 1328.6474 1380.3527 1397.7961 1438.2218 1465.8910 1477.7348 1481.0675 1485.8963 1593.3798 1608.2367 1650.3264 2197.9898 2989.2935 3010.9697 3069.1182 3086.6709 3094.7693 3128.1494 3135.0460 3145.5916 3154.3135 3168.3433 3511.6326 5.7411 5.4156 3.1970 3.5371 6.6927 7.8499 4.0053 1.8508 2.1940 2.2191 4.9970 4.0699 5.5048 2.8607 5.9203 8.6596 3.7571 2.7106 2.0126 6.1443 3.0613 4.3753 3.9299 2.0379 1.5287 1.4571 1.2422 3.2177 1.8554 2.4947 1.9326 1.4747 5.3806 1.3287 2.4020 2.7274 2.7873 1.7412 1.9693 2.9480 1.0649 2.5707 1.1260 1.3373 2.1326 1.3631 1.3271 7.9972 1.2118 2.2464 1.0741 1.0493 2.0846 1.0547 6.1546 5.9049 10.0591 12.6499 1.0359 1.0627 1.0995 1.0989 1.1016 1.0851 1.0878 1.0923 1.0962 1.1016 1.0641 0.0079 0.0082 0.0117 0.0265 0.0568 0.1005 0.0711 0.0398 0.0720 0.0960 0.3134 0.2959 0.4977 0.2764 0.6365 1.2096 0.5533 0.5098 0.4296 1.3750 0.6964 1.1562 1.1459 0.6014 0.5286 0.5232 0.5409 1.4946 0.9272 1.3267 1.0952 0.8431 3.1098 0.7857 1.4959 1.8044 1.9179 1.2184 1.4007 2.2672 0.8676 2.1330 0.9568 1.2900 2.1132 1.4151 1.3803 8.9777 1.3949 2.7377 1.3599 1.3500 2.6942 1.3720 9.2064 8.9984 16.1417 36.0071 5.4538 5.6762 6.1019 6.1684 6.2164 6.2557 6.2989 6.3678 6.4263 6.5153 7.7315 2.1224 1.2649 0.3759 0.2305 2.5803 2.0267 1.7267 0.6460 0.7934 0.1828 0.9622 8.4616 3.7918 0.0009 2.2793 1.1714 4.7029 33.6357 69.2682 4.3230 88.9966 20.1586 29.8016 46.1161 39.1966 20.6467 0.0816 3.6099 19.4264 23.0245 4.3520 0.4585 1.4970 0.2058 8.5737 95.2620 132.7891 5.5896 3.1609 6.2653 0.0759 1.5841 1.5724 7.8068 37.8814 2.4888 1.5712 0.0319 17.8467 14.9741 8.9981 13.2623 20.0900 10.4406 0.9791 8.5693 209.4423 5.7955 19.8999 17.1095 1.5013 26.1018 39.0176 0.6178 2.4533 9.4744 18.8757 20.8776 39.4073 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.38 -0.02 0.08 -0.18 0.06 0.03 -0.06 0.04 -0.09 -0.01 0.03 -0.05 -0.04 -0.02 -0.05 -0.01 0.03 -0.03 -0.06 -0.03 -0.10 0.03 0.02 0.02 -0.04 -0.11 0.11 0.01 0.12 -0.11 -0.02 0.04 -0.07 -0.04 -0.16 0.18 0.00 0.07 -0.05 -0.03 -0.07 0.10 -0.04 -0.04 -0.03 -0.05 -0.03 -0.04 -0.06 -0.01 -0.12 -0.05 -0.01 -0.11 -0.08 -0.06 -0.10 -0.05 -0.18 0.18 0.02 0.22 -0.22 -0.06 -0.27 0.29 0.01 0.14 -0.12 -0.03 -0.11 0.15 0.41 -0.02 0.13 0.24 -0.11 -0.01 -0.24 0.09 -0.10 -0.06 -0.07 0.03 0.00 0.00 -0.01 0.05 0.04 -0.01 -0.01 -0.01 0.02 0.06 0.06 0.06 -0.02 0.00 -0.05 0.01 0.15 -0.13 -0.02 -0.14 0.16 -0.03 -0.03 0.01 0.01 0.16 -0.13 -0.02 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