Gaussian 09 GINC-KIMIK2073 CBGUSER 000142663 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 0 1 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:17NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-927.inp" -scrdir="/scratch/" chk=000142663.chk nprocshared=4 mem=3GB #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 000142663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 3 16 17 3 4 5 9 10 6 11 7 12 8 13 8 14 15 1.4639 1.0196 1.0194 1.4915 1.395 1.395 1.0966 1.0968 1.3948 1.0869 1.3949 1.0868 1.3948 1.0861 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 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 3 3 16 3 3 4 1 1 1 2 2 9 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 16 17 17 4 5 5 2 9 10 9 10 10 6 11 11 7 12 12 8 13 13 8 14 14 7 15 15 109.4923 109.1267 105.9666 119.9973 120.0112 119.9914 112.3938 108.911 109.3459 109.8685 110.2319 105.8718 120.0094 120.7384 119.2521 119.9951 120.7226 119.2823 119.9936 120.0089 119.9975 120.0018 120.0042 119.994 120.0088 119.9965 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 16 16 16 17 17 17 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 11 11 2 2 12 12 4 4 13 13 5 5 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 2 9 10 2 9 10 1 9 10 1 9 10 6 11 6 11 7 12 7 12 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 15 -64.784 173.2296 57.973 179.6464 57.66 -57.5966 -89.9776 31.4635 147.7657 89.996 -148.5629 -32.2607 179.985 0.0756 0.0115 -179.8979 -179.9812 -0.0728 -0.0077 179.9007 -0.0085 -179.9791 179.9022 -0.0684 0.0008 179.9731 -179.9088 0.0635 0.0017 -179.9806 179.9723 -0.01 0.0022 179.9844 -179.9701 0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2168 LenP2D= 8142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.03D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00532 0.01624 0.01906 0.02146 0.02156 0.02156 0.02159 0.02162 0.02171 0.02221 0.02340 0.05034 0.06765 0.10235 0.13519 0.15431 0.15969 0.15993 0.16000 0.16001 0.16045 0.16669 0.21934 0.21997 0.22187 0.23537 0.26336 0.33343 0.33959 0.34179 0.35201 0.35232 0.35268 0.35274 0.35332 0.38420 0.42200 0.42611 0.44334 0.44535 0.45820 0.46518 0.46948 0.49092 RFO step: Lambda=-7.42003971D-08. 1 2 3 0.00137141 0.00000128 0.00000000 0.00000113 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.78302 1.93380 1.93121 2.89048 2.67813 2.67883 2.09625 2.11105 2.67014 2.06967 2.67203 2.07480 2.67413 2.07194 2.67264 2.07156 2.07127 2.00072 2.01145 1.97213 2.10824 2.09967 2.07507 1.96141 1.86809 1.99274 1.89706 1.88929 1.84995 2.10354 2.05985 2.11975 2.10670 2.08670 2.08978 2.09948 2.09117 2.09254 2.09565 2.09256 2.09494 2.08587 2.09939 2.09792 -1.12343 3.07839 1.03700 2.82556 0.74419 -1.29720 -0.55168 1.51268 -2.76863 2.61219 -1.60664 0.39524 -3.11057 0.04061 0.00906 -3.12295 3.10659 -0.03690 -0.01315 3.12655 -0.00021 3.14123 3.13147 -0.01029 0.00838 -3.14144 -3.13131 0.00205 -0.00471 -3.14037 3.13705 0.00138 0.00065 3.13632 -3.13270 0.00297 0.00012 0.00005 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00004 -0.00001 0.00000 -0.00005 0.00002 -0.00009 -0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00021 -0.00008 0.00006 -0.00012 0.00010 0.00004 -0.00034 0.00002 -0.00010 0.00017 0.00014 0.00014 0.00001 -0.00002 0.00001 -0.00004 -0.00006 0.00009 -0.00004 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00101 0.00098 0.00084 0.00121 0.00118 0.00105 -0.00185 -0.00192 -0.00159 -0.00241 -0.00248 -0.00215 -0.00059 -0.00063 -0.00004 -0.00008 0.00062 0.00077 0.00007 0.00023 -0.00005 -0.00007 0.00000 -0.00003 -0.00003 0.00001 -0.00018 -0.00014 0.00009 0.00003 0.00012 0.00006 -0.00006 0.00001 -0.00010 -0.00003 0.00036 0.00017 0.00012 -0.00012 0.00001 0.00001 0.00005 -0.00003 0.00001 -0.00001 -0.00006 -0.00003 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00032 -0.00046 -0.00039 -0.00008 -0.00001 0.00008 -0.00001 0.00016 -0.00003 -0.00005 -0.00012 0.00005 -0.00007 0.00001 0.00005 -0.00005 0.00005 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00007 -0.00006 0.00006 0.00004 -0.00010 0.00038 0.00034 0.00019 0.00183 0.00179 0.00163 0.00006 0.00022 0.00019 0.00027 0.00043 0.00040 0.00014 -0.00011 -0.00007 -0.00032 -0.00009 -0.00013 0.00012 0.00008 0.00007 -0.00005 0.00033 0.00021 -0.00015 0.00001 -0.00012 0.00005 -0.00010 0.00006 0.00001 0.00017 0.00015 -0.00002 -0.00002 -0.00018 0.00051 0.00013 0.00011 -0.00012 -0.00004 0.00003 -0.00004 -0.00005 0.00004 0.00000 -0.00009 -0.00002 -0.00006 -0.00002 0.00004 0.00000 0.00000 -0.00052 -0.00054 -0.00032 -0.00020 0.00009 0.00012 -0.00035 0.00018 -0.00012 0.00013 0.00001 0.00019 -0.00005 -0.00001 0.00006 -0.00009 0.00000 0.00009 -0.00006 0.00000 0.00005 -0.00001 0.00008 -0.00007 0.00009 0.00002 -0.00010 0.00139 0.00132 0.00103 0.00304 0.00297 0.00268 -0.00180 -0.00170 -0.00140 -0.00214 -0.00205 -0.00175 -0.00045 -0.00075 -0.00011 -0.00040 0.00053 0.00064 0.00019 0.00031 0.00002 -0.00012 0.00032 0.00018 -0.00018 0.00002 -0.00030 -0.00010 -0.00001 0.00009 0.00014 0.00023 0.00009 -0.00001 -0.00011 -0.00021 2.78353 1.93393 1.93131 2.89036 2.67810 2.67887 2.09620 2.11100 2.67018 2.06967 2.67195 2.07478 2.67407 2.07192 2.67268 2.07157 2.07127 2.00020 2.01092 1.97181 2.10803 2.09976 2.07519 1.96106 1.86828 1.99262 1.89719 1.88931 1.85014 2.10348 2.05985 2.11982 2.10661 2.08670 2.08987 2.09942 2.09117 2.09260 2.09565 2.09263 2.09488 2.08596 2.09940 2.09781 -1.12204 3.07971 1.03802 2.82860 0.74716 -1.29453 -0.55347 1.51099 -2.77003 2.61004 -1.60868 0.39349 -3.11103 0.03986 0.00895 -3.12336 3.10712 -0.03626 -0.01296 3.12685 -0.00019 3.14110 3.13179 -0.01010 0.00820 -3.14142 -3.13161 0.00196 -0.00471 -3.14028 3.13718 0.00162 0.00074 3.13631 -3.13282 0.00276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000019 0.004662 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.738883e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 3 16 17 3 4 5 9 10 6 11 7 12 8 13 8 14 15 1.4727 1.0233 1.022 1.5296 1.4172 1.4176 1.1093 1.1171 1.413 1.0952 1.414 1.0979 1.4151 1.0964 1.4143 1.0962 1.0961 -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 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 3 3 16 3 3 4 1 1 1 2 2 9 2 2 6 2 2 7 4 4 8 5 5 8 6 6 7 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 16 17 17 4 5 5 2 9 10 9 10 10 6 11 11 7 12 12 8 13 13 8 14 14 7 15 15 114.633 115.2477 112.9948 120.793 120.3024 118.8926 112.3804 107.0339 114.1757 108.6936 108.2484 105.9941 120.5238 118.0209 121.4529 120.705 119.5591 119.7358 120.2911 119.8149 119.894 120.0721 119.8948 120.0315 119.5115 120.2859 120.2017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 16 16 16 17 17 17 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 11 11 2 2 12 12 4 4 13 13 5 5 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 2 9 10 2 9 10 1 9 10 1 9 10 6 11 6 11 7 12 7 12 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 -64.3676 176.3789 59.4155 161.8926 42.6391 -74.3243 -31.6088 86.6704 -158.6307 149.6674 -92.0534 22.6455 -178.2227 2.3265 0.5189 -178.9319 177.9945 -2.1142 -0.7534 179.1379 -0.0118 179.979 179.4199 -0.5893 0.4802 -179.9913 -179.4109 0.1176 -0.2697 -179.9299 179.7395 0.0793 0.0373 179.6978 -179.4905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:17NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.455816 0.000000 1.463876 1.491482 0.000000 3.291534 1.395010 2.500207 0.000000 3.291854 1.394982 2.500357 2.416100 0.000000 4.521254 2.416186 3.782018 1.394829 2.789933 0.000000 4.521471 2.416087 3.782110 2.789675 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0.00278 0.28493 0.20864 0.00729 0.16264 0.10940 0.01745 -0.02311 0.22716 -0.17734 0.05342 0.06110 0.13112 0.24314 -0.35818 -0.06933 -0.72871 -0.12788 1.01980 -0.92546 0.04113 0.03358 -0.03172 -0.58059 -0.32289 -0.13093 -0.38150 1.15498 -1.55876 -0.67423 -0.43316 0.32829 0.23035 0.09282 -0.06287 0.25764 0.12124 0.33597 0.00516 -0.18490 -0.03568 -0.00591 -0.00423 -0.02470 0.01374 -0.04191 0.00122 -0.09402 0.00000 -0.00009 -0.00008 -0.00003 -0.00003 -0.00006 -0.00001 -0.00002 0.10601 -0.05018 -0.06113 -0.00047 -0.08029 0.00943 0.01956 0.06351 0.18958 -0.07740 0.09154 -0.02613 -0.00496 0.08233 -0.09365 -0.01840 -0.02355 -0.07217 -0.01362 -0.03249 -0.05429 -0.03440 0.00828 -0.06623 0.00274 -0.01581 -0.03004 -0.06083 -0.02279 -0.01577 0.00803 -0.04310 0.03939 -0.09568 -0.05498 -0.00524 0.01970 -0.00872 0.03726 0.01798 0.03352 -0.06373 0.00153 -0.02287 -0.01301 -0.02950 0.00180 -0.01062 -0.02257 -0.00489 -0.02488 0.07891 0.01214 0.00436 -0.02254 0.16055 -0.10253 0.00010 0.01687 -0.01333 0.02196 0.12470 0.00455 -0.29639 0.03739 -0.04022 0.08904 0.05762 0.02113 1.02774 0.65468 -0.35341 0.06655 0.06108 -0.07668 0.00580 0.00671 0.29274 0.24800 0.01402 0.46983 0.27054 0.00536 -0.00369 -0.00031 0.00337 -0.00123 -0.00086 0.00029 -0.00767 0.00178 0.00001 0.00204 0.00090 0.00016 0.00093 0.00038 0.00069 -0.00178 -0.01684 -0.01603 -0.00037 -0.02942 0.00489 0.00501 0.03190 0.13381 -0.05697 0.07339 -0.01136 -0.00088 0.07746 -0.07487 -0.02736 -0.02968 -0.07383 -0.01758 -0.05713 -0.01682 -0.14473 0.02362 -0.92400 0.09748 -0.01699 -0.49909 -1.16908 -0.31458 -0.20871 0.15676 -0.43968 0.63818 -1.14784 -0.34997 -0.09096 0.26357 -0.01816 0.03438 0.35123 -0.05330 -0.16999 -0.00889 -0.03954 -0.57159 0.12907 -0.09111 -0.12029 -0.05131 0.12772 -0.06750 -0.01617 -0.03392 0.06930 0.24022 0.21330 -0.14787 -0.03464 -0.13064 0.20004 0.03048 0.50622 0.02918 -1.10573 0.30358 -0.83675 0.16917 -0.05551 -0.09558 -1.78186 -1.24505 0.14137 0.17569 -0.13194 -0.07871 -0.17615 -0.01747 -0.68599 -0.11365 -0.05589 0.29782 0.07235 -0.09066 0.02121 -0.00075 0.01757 -0.03847 0.01925 -0.02907 -0.08352 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15945 0.83095 0.84990 0.78522 0.94256 1.10918 0.99841 0.18752 0.39246 0.26909 1.17436 0.81396 0.76278 0.32984 0.91239 0.92742 0.76922 -0.17107 -0.23520 0.19268 1.17424 0.81420 0.73002 0.68846 0.87642 0.95787 0.84017 0.12629 0.29040 0.10230 1.17437 0.81403 0.75568 0.52957 0.92556 0.93940 0.76516 0.09611 0.17151 0.23407 1.17436 0.81404 0.75358 0.52302 0.92534 0.93526 0.77390 0.08376 0.16312 0.25431 1.17438 0.81412 0.75716 0.49873 0.92502 0.93923 0.76068 0.02405 0.09726 0.23875 1.17438 0.81412 0.75652 0.49975 0.92332 0.93928 0.76267 0.02505 0.09931 0.23724 1.17438 0.81415 0.75617 0.51136 0.93937 0.91983 0.76632 0.15394 -0.03395 0.23999 0.52029 0.25868 0.52316 0.28000 0.51988 0.23814 0.52131 0.24368 0.52089 0.24916 0.52113 0.24980 0.52076 0.24704 0.50960 0.23324 0.51197 0.22106 0.6869 -1.2354 0.8379 1.6432 -39.1496 -43.0656 -52.6000 -3.7935 3.4458 2.4479 5.7888 1.8728 -7.6616 -3.7935 3.4458 2.4479 5.9347 1.4077 0.9510 -6.5379 -9.3403 0.7426 -1.7542 -1.9217 0.2194 6.5403 -764.7260 -280.5884 -109.9108 -22.3984 9.3430 1.4708 0.4474 -2.5954 2.6215 -194.8658 -186.2853 -74.8219 16.8157 2.6320 -5.7833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:17NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.494769 0.000000 1.472713 1.529574 0.000000 2.905457 1.417207 2.562723 0.000000 3.755089 1.417578 2.556795 2.441184 0.000000 4.294863 2.457456 3.862523 1.412977 2.819908 0.000000 4.913072 2.460865 3.860962 2.824490 1.413979 2.444267 0.000000 5.134484 2.846533 4.375742 2.452760 2.450249 1.415087 1.414298 0.000000 2.087229 2.158180 1.109286 3.041874 3.075078 4.304702 4.329238 4.830241 0.000000 2.182745 2.158166 1.117120 3.434943 2.637982 4.599480 4.041302 4.846361 1.778024 0.000000 2.550124 2.160178 2.737263 1.095221 3.423685 2.193400 3.919437 3.453902 3.121427 3.761363 0.000000 4.089290 2.179590 2.755648 3.436859 1.097938 3.917809 2.178268 3.443063 3.204119 2.396351 4.327606 0.000000 4.938927 3.448080 4.738202 2.176969 3.916320 1.096423 3.438661 2.179719 5.131967 5.562898 2.529679 5.014211 0.000000 5.872939 3.451134 4.734180 3.920691 2.178566 3.439520 1.096225 2.180324 5.167607 4.727181 5.015568 2.504928 4.347081 0.000000 6.199705 3.942601 5.471779 3.446630 3.444459 2.183634 2.182022 1.096069 5.902980 5.921084 4.364084 4.348986 2.514309 2.514307 0.000000 1.023325 2.808185 2.114801 3.119958 3.947529 4.384278 5.011387 5.194631 2.984370 2.548224 2.811461 4.296310 4.988740 5.944219 6.217289 0.000000 1.021951 3.397801 2.120652 3.830629 4.617506 5.237224 5.840410 6.101309 2.350685 2.642433 3.354374 4.823710 5.835634 6.775652 7.171722 1.705476 0.000000 4.7060042 1.4427603 1.1364045 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2166 LenP2D= 8110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.09D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -326.267035896290 -326.318514673361 -0.051478777072 -326.423186620850 -0.104671947489 -326.425381660387 -0.002195039537 -326.427396740129 -0.002015079742 -326.427594149610 -0.000197409481 -326.427601564743 -0.000007415133 -326.427561199760 0.000040364983 -326.427561345523 -0.000000145764 -326.427561377092 -0.000000031568 -326.427561433061 -0.000000055969 -326.427561436079 -0.000000003018 -326.427561436232 -0.000000000152 -326.427561436227 0.000000000005 -326.427561436235 -0.000000000008 -326.427561436 15 3.252017439157e+02 -1.441742080162e+03 4.485687336683e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12751723. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70258524e-01 -4.86025025e-01 3.29640542e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007602844 0.002139545 -0.010713536 0.012061981 0.001266046 0.003471552 0.006708192 -0.000533701 0.011801713 -0.002048206 0.010088210 -0.000449231 -0.001046756 -0.008651858 -0.000518455 -0.004952543 0.010374243 -0.001240762 -0.006095798 -0.010533682 -0.002009798 -0.013094303 -0.000681132 -0.002402688 0.001468769 0.006426796 0.000941204 -0.002681878 -0.009715346 0.011730924 0.005253714 0.004029479 0.000548770 0.004906159 -0.005373335 0.001835683 -0.003484720 0.005794938 -0.000479026 -0.003592428 -0.005845755 -0.000551739 -0.006826328 -0.000062781 -0.001034947 -0.006323655 -0.005342224 -0.010682228 0.012144958 0.006620555 -0.000247436 0.013094303 0.006364488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -326.437159294157 -326.437329973748 -0.000170679591 -326.437329690489 0.000000283259 -326.437330832083 -0.000001141594 -326.437332942003 -0.000002109920 -326.437332814960 0.000000127044 -326.437333009554 -0.000000194594 -326.437333016026 -0.000000006472 -326.437333017891 -0.000000001865 -326.437333017926 -0.000000000035 -326.437333017924 0.000000000002 -326.437333017924 0.000000000000 -326.437333018 12 3.246719544993e+02 -1.432170057654e+03 4.442080101980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12750974. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 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 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 -13.972636 -9.924854 -9.904825 -9.899371 -9.897841 -9.897468 -9.897272 -9.890600 -0.801369 -0.762273 -0.677928 -0.663779 -0.595482 -0.536337 -0.515225 -0.458821 -0.437701 -0.412997 -0.395562 -0.372128 -0.364063 -0.356339 -0.345219 -0.307536 -0.291522 -0.288832 -0.217125 -0.212791 -0.174957 -0.029939 -0.028869 0.069419 0.102883 0.107258 0.116222 0.131158 0.139272 0.146837 0.165922 0.174358 0.175569 0.189748 0.198019 0.231424 0.244081 0.270249 0.280475 0.286540 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1.744187 2.191099 2.051372 1.774162 1.753497 2.260097 2.235679 1.937088 2.152897 1.979917 3.385055 1.980172 2.873013 2.278954 2.567243 2.966758 2.945299 3.085178 3.173061 3.034338 2.806508 2.759670 2.831091 2.724102 2.706411 2.517891 2.879171 2.676531 2.668740 3.043100 2.899853 57.410097 57.410514 57.406335 57.398890 57.386362 57.396109 57.380994 80.073894 3.246719544993D+02 PT539.300S 2017-07-17T18:58:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.524742 0.523629 -0.600370 -0.405462 -0.400690 -0.229406 -0.231645 -0.241559 0.221037 0.196840 0.241984 0.235019 0.229952 0.229072 0.232209 0.257162 0.266970 0.00000 -9.89747 -9.89727 -9.89060 -0.80137 -0.76227 -0.67793 -0.66378 -0.59548 -0.53634 -0.51523 -0.45882 -0.43770 -0.41300 -0.39556 -0.37213 -0.36406 -0.35634 -0.34522 -0.30754 -0.29152 -0.28883 -0.21712 -0.21279 -0.17496 -0.02994 -0.02887 0.06942 0.10288 0.10726 0.11622 0.13116 0.13927 0.14684 0.16592 0.17436 0.17557 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15926 0.83129 0.82842 0.75229 0.99425 1.15897 0.93487 0.27211 0.50006 0.16504 1.17444 0.81402 0.75988 0.38880 0.89568 0.90714 0.76875 -0.13336 -0.19838 0.19186 1.17431 0.81427 0.72943 0.66236 0.85787 0.89316 0.88526 0.12112 0.19545 0.16610 1.17440 0.81406 0.75282 0.55426 0.92501 0.91983 0.76552 0.06412 0.17521 0.22701 1.17440 0.81408 0.75113 0.55096 0.91646 0.91736 0.77723 0.08950 0.18240 0.25215 1.17442 0.81416 0.75587 0.51712 0.91652 0.91777 0.76735 -0.00631 0.11667 0.24489 1.17442 0.81417 0.75624 0.51333 0.91793 0.91604 0.76780 0.04164 0.08836 0.22923 1.17442 0.81419 0.75540 0.52604 0.93302 0.89802 0.77100 0.14709 -0.00663 0.23202 0.51235 0.26289 0.51464 0.28833 0.51083 0.21153 0.51630 0.25629 0.51644 0.26129 0.51651 0.26124 0.51625 0.25878 0.50109 0.22737 0.50323 0.21987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.596548 0.431177 -0.499320 -0.372229 -0.425658 -0.218456 -0.219157 -0.244575 0.224756 0.197025 0.277639 0.227413 0.222271 0.222247 0.224968 0.271545 0.276902 0.00000 5.10564242e-01 -3.10776541e-01 -6.89628073e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2977 -0.7899 -0.1753 1.5293 -37.7182 -46.3201 -49.3190 -1.0846 0.2249 -1.8376 6.7342 -1.8677 -4.8666 -1.0846 0.2249 -1.8376 11.5433 1.2646 -5.0569 -10.4379 1.9334 -5.2132 7.1552 2.9613 0.0600 2.8015 -786.5978 -298.6585 -103.0446 -5.4096 -8.9158 -35.3980 30.4061 -14.8609 44.8042 -212.6443 -171.8062 -74.0485 9.3379 0.2421 -9.1247 0 -326.437333 3.719E-9 3.108E-5 5.0067479,-1.3885833,-3.6181646,-0.8063852,0.1672056,-1.3662045 C01 [X(C7H9N1)] 0.5105642 -0.3107765 -0.0689628 @ 0.000004450 0.000128893 -0.000041563 -0.000002708 -0.000001151 0.000006394 -0.000056399 -0.000073390 0.000074652 0.000038970 0.000004634 -0.000026483 -0.000018582 -0.000017915 0.000009500 -0.000037179 -0.000014141 -0.000012431 0.000037706 -0.000015542 -0.000007001 0.000021141 0.000040365 0.000012221 -0.000026911 -0.000005706 0.000003571 0.000004607 0.000010397 -0.000005125 0.000002467 0.000001446 0.000023262 -0.000006232 0.000008595 0.000006295 0.000007474 -0.000002179 0.000002449 -0.000009099 0.000009404 0.000004501 0.000002980 -0.000004807 0.000001053 -0.000001518 -0.000025765 -0.000045220 0.000038831 -0.000043137 -0.000006075 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:17NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000142663 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:17NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1505.inp" -scrdir="/scratch/" chk=000142663-Freq.chk nprocshared=4 mem=3GB #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 000142663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000042 0.015347 0.005394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.524329e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 336.8527562054 98 228 98 29 29 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:17NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.494769 0.000000 1.472713 1.529574 0.000000 2.905457 1.417207 2.562723 0.000000 3.755088 1.417577 2.556795 2.441183 0.000000 4.294863 2.457456 3.862523 1.412977 2.819908 0.000000 4.913071 2.460865 3.860962 2.824490 1.413979 2.444267 0.000000 5.134484 2.846533 4.375742 2.452760 2.450249 1.415088 1.414299 0.000000 2.087229 2.158181 1.109286 3.041874 3.075078 4.304702 4.329238 4.830241 0.000000 2.182744 2.158166 1.117119 3.434943 2.637982 4.599480 4.041302 4.846361 1.778024 0.000000 2.550124 2.160178 2.737263 1.095221 3.423684 2.193399 3.919437 3.453902 3.121427 3.761363 0.000000 4.089289 2.179589 2.755648 3.436858 1.097938 3.917809 2.178268 3.443063 3.204119 2.396351 4.327605 0.000000 4.938928 3.448081 4.738203 2.176969 3.916320 1.096423 3.438661 2.179719 5.131968 5.562899 2.529680 5.014211 0.000000 5.872939 3.451134 4.734180 3.920691 2.178566 3.439521 1.096225 2.180324 5.167607 4.727181 5.015568 2.504929 4.347081 0.000000 6.199705 3.942601 5.471780 3.446629 3.444458 2.183635 2.182022 1.096068 5.902981 5.921084 4.364084 4.348986 2.514309 2.514308 0.000000 1.023325 2.808186 2.114801 3.119958 3.947528 4.384278 5.011387 5.194631 2.984370 2.548223 2.811461 4.296310 4.988740 5.944219 6.217289 0.000000 1.021951 3.397801 2.120652 3.830629 4.617506 5.237224 5.840410 6.101309 2.350684 2.642433 3.354374 4.823709 5.835635 6.775652 7.171723 1.705476 0.000000 C7H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:17NC3CC3C3C3C3C3HHHHHHHHH/rB:;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s5;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;;; 4.7060040 1.4427603 1.1364045 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= 2211 NPrTT= 11221 LenC2= 2166 LenP2D= 8110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.09D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -326.290356546445 -326.337836478877 -0.047479932432 -326.433533573135 -0.095697094258 -326.435191097754 -0.001657524619 -326.437120093793 -0.001928996039 -326.437338902424 -0.000218808631 -326.437346211262 -0.000007308838 -326.437319936771 0.000026274491 -326.437319965474 -0.000000028703 -326.437320011925 -0.000000046451 -326.437320020927 -0.000000009002 -326.437320021944 -0.000000001017 -326.437320022097 -0.000000000153 -326.437320022097 0.000000000000 -326.437320022 14 3.246719963476e+02 -1.432170107294e+03 4.442080347189e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12751138. IVT= 48736 IEndB= 48736 NGot= 402653184 MDV= 390835923 LenX= 390835923 LenY= 390825878 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12747104. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.71D-15 1.85D-09 XBig12= 1.80D+02 5.91D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.71D-15 1.85D-09 XBig12= 3.96D+01 1.18D+00. 51 vectors produced by pass 2 Test12= 3.71D-15 1.85D-09 XBig12= 1.51D-01 6.03D-02. 51 vectors produced by pass 3 Test12= 3.71D-15 1.85D-09 XBig12= 2.10D-05 6.45D-04. 27 vectors produced by pass 4 Test12= 3.71D-15 1.85D-09 XBig12= 4.68D-09 8.32D-06. 3 vectors produced by pass 5 Test12= 3.71D-15 1.85D-09 XBig12= 3.36D-13 5.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.306 -0.418 84.802 -4.327 -0.705 41.536 183.609 -0.164 170.698 -11.312 -3.582 62.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293.500S 2017-07-17T18:59:51.000+02:00 -13.97264 -9.92486 -9.90482 -9.89937 -9.89784 -9.89747 -9.89727 -9.89060 -0.80137 -0.76227 -0.67793 -0.66378 -0.59548 -0.53634 -0.51523 -0.45882 -0.43770 -0.41300 -0.39556 -0.37213 -0.36406 -0.35634 -0.34522 -0.30753 -0.29152 -0.28883 -0.21712 -0.21279 -0.17496 -0.02994 -0.02887 0.06942 0.10288 0.10726 0.11622 0.13115 0.13927 0.14684 0.16592 0.17435 0.17555 0.18974 0.19802 0.23142 0.24408 0.27024 0.28047 0.28654 0.30334 0.31918 0.34714 0.35095 0.36333 0.37225 0.37731 0.38626 0.40625 0.41717 0.41931 0.43377 0.44396 0.45361 0.46898 0.49874 0.53184 0.56212 0.58370 0.61553 0.62134 0.63799 0.66681 0.72196 0.76180 0.80059 0.90731 0.91569 0.92792 0.94863 0.97152 1.00098 1.01966 1.05776 1.07754 1.12349 1.17533 1.19826 1.26822 1.31643 1.39319 1.48425 22.30318 22.53809 22.56346 22.61378 22.66230 22.68575 22.78356 31.45866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.596520 0.431356 -0.499475 -0.372281 -0.425730 -0.218465 -0.219203 -0.244558 0.224781 0.197060 0.277639 0.227433 0.222274 0.222265 0.224965 0.271546 0.276912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.048062 0.431356 -0.077634 -0.094642 -0.198296 0.003809 0.003061 -0.019593 0.00000 -4.79457166e-01 3.12578282e-01 -1.85592260e-01 1.03306087e+02 -4.18423414e-01 8.48015666e+01 -4.32665467e+00 -7.05112983e-01 4.15362680e+01 -6.6270 0.0003 0.0004 0.0005 7.7607 16.7817 65.9477 165.5499 243.7250 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 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 65.9398 165.5496 243.7200 267.1070 407.9019 411.1269 465.4812 547.1544 609.4908 617.8904 705.9188 741.1572 780.9920 860.2683 909.1838 951.9308 982.4929 989.1677 1000.1296 1022.8189 1059.5068 1090.4580 1133.3432 1167.9752 1177.5721 1213.5162 1261.6658 1316.7346 1365.2865 1391.0684 1440.0080 1472.4253 1484.6071 1594.6234 1613.0951 1641.8820 2878.4216 2987.4053 3109.2455 3121.6256 3135.2359 3150.2310 3161.4497 3479.9477 3611.2752 2.6458 2.5959 2.7206 1.2800 2.8343 3.2785 3.1293 1.9187 2.2779 4.0215 2.2138 1.5644 3.1524 1.2494 1.3573 1.4870 1.3660 6.1119 1.3113 2.2891 2.0994 1.9383 1.4224 1.0669 1.1089 2.4618 1.2279 1.2879 1.8842 3.5236 2.1356 1.3593 1.6270 6.1437 5.5177 1.1166 1.0711 1.0874 1.0869 1.0864 1.0921 1.0950 1.1006 1.0449 1.0988 0.0068 0.0419 0.0952 0.0538 0.2778 0.3265 0.3995 0.3384 0.4986 0.9046 0.6500 0.5063 1.1329 0.5448 0.6611 0.7939 0.7769 3.5235 0.7728 1.4109 1.3885 1.3580 1.0765 0.8575 0.9060 2.1360 1.1516 1.3156 2.0693 4.0173 2.6091 1.7363 2.1128 9.2044 8.4591 1.7735 5.2288 5.7176 6.1909 6.2373 6.3250 6.4027 6.4814 7.4557 8.4425 1.2844 9.2322 9.1314 46.5832 2.0092 8.1273 8.1017 104.1067 93.7589 32.6019 33.0775 64.7793 18.2850 0.0773 2.5969 7.0023 0.0608 0.0543 1.4945 11.0005 13.5767 6.0441 4.2210 0.5237 1.1263 6.3053 7.2769 4.7666 10.3530 7.0261 14.8800 18.8180 2.5821 0.1470 3.5740 49.1057 95.4554 30.4751 10.6784 1.2013 31.2209 25.4705 22.0729 0.4926 1.2698 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.03 -0.10 0.21 0.00 0.03 -0.10 0.00 0.06 -0.16 -0.02 0.02 -0.14 0.03 0.02 0.03 -0.02 0.00 -0.07 0.03 0.00 0.12 0.01 -0.01 0.07 0.05 0.40 -0.17 -0.01 -0.07 -0.46 -0.04 0.03 -0.21 0.06 0.03 0.06 -0.04 -0.01 -0.10 0.06 0.00 0.22 0.01 -0.02 0.14 -0.15 -0.35 0.23 0.01 -0.05 0.32 -0.14 0.12 0.03 0.00 -0.07 -0.13 0.03 -0.05 0.07 0.05 -0.06 -0.11 -0.03 -0.04 -0.13 0.08 0.00 0.04 -0.01 0.02 0.02 0.05 0.04 0.15 0.19 -0.22 0.12 0.02 0.04 0.27 0.08 -0.09 -0.16 -0.07 -0.06 -0.18 0.12 0.02 0.10 -0.03 0.05 0.06 0.07 0.09 0.31 -0.45 0.37 -0.03 -0.04 0.01 0.35 0.16 -0.12 -0.01 0.00 0.13 -0.06 -0.01 -0.04 0.12 -0.09 0.10 -0.09 0.04 0.08 -0.09 -0.12 0.00 0.01 0.04 -0.03 -0.02 -0.05 -0.05 0.10 0.08 -0.31 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