Gaussian 09 GINC-KIMIK2133 CBGUSER 000078598 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:11,9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19ONN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s1s6;s5;s7s8;s2s3;s1;s6;s8;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14469.inp" -scrdir="/scratch/" chk=000078598.chk nprocshared=8 mem=31GB #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 000078598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 11 7 11 4 10 14 5 10 5 6 8 7 12 9 9 13 15 16 17 18 19 1.3641 1.4254 1.3713 1.3671 1.0113 1.376 1.3143 1.3922 1.3953 1.4051 1.3987 1.0821 1.3968 1.4004 1.0854 1.0875 1.0806 1.0953 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 10 5 2 2 5 3 3 4 4 4 7 1 1 6 5 5 9 7 7 8 2 2 3 1 1 1 17 17 18 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 10 14 14 10 5 6 6 4 8 8 7 12 12 6 9 9 9 13 13 8 15 15 3 16 16 17 18 19 18 19 19 116.9614 107.7816 126.1168 126.1016 105.0448 104.3906 132.2907 123.3188 110.8254 130.0042 119.1704 116.746 118.3645 124.8895 119.3026 119.4465 121.2509 118.4938 121.0513 120.4549 121.0201 119.9155 119.0644 111.9577 122.0165 126.0258 111.6289 107.1528 111.6293 106.8706 112.3247 106.8588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 11 11 7 7 7 10 10 14 14 4 4 14 14 10 10 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 1 1 6 6 5 5 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 11 11 11 4 4 4 4 10 10 10 10 5 5 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 6 9 17 18 19 5 6 5 6 3 16 3 16 4 8 2 16 3 8 3 8 7 12 7 12 9 13 9 13 1 9 1 9 8 15 8 15 7 15 7 15 -0.0137 -179.9996 -63.3081 -179.9945 63.3331 -0.0046 179.9856 179.9972 -0.0126 0.0061 -179.9963 -179.9957 0.0019 0.0017 179.9971 -0.0047 179.9978 0.0018 -179.9941 -179.9895 0.0146 -179.9937 0.012 -0.0051 -179.9994 179.9911 0.0004 -0.0139 179.9955 -179.9904 -0.0048 0.0035 179.9891 179.9906 -0.0034 0.005 -179.989 0.0045 179.9986 179.9953 -0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3245 LenP2D= 11820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.98D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01355 0.02050 0.02072 0.02076 0.02098 0.02104 0.02117 0.02124 0.02126 0.02132 0.02140 0.02167 0.02289 0.02415 0.10185 0.10666 0.12997 0.16000 0.16000 0.16000 0.16000 0.16012 0.16091 0.16481 0.21800 0.22480 0.23108 0.23881 0.24713 0.24845 0.29069 0.34094 0.34197 0.34206 0.35107 0.35359 0.35927 0.35984 0.38082 0.39537 0.42082 0.44195 0.45250 0.45745 0.45755 0.46034 0.47474 0.49373 0.49778 0.53951 0.60969 RFO step: Lambda=-1.08570888D-05. 1 2 3 0.00107828 0.00000210 0.00000000 0.00000169 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.65338 2.75745 2.65230 2.65633 1.92431 2.67727 2.53074 2.71402 2.66990 2.67602 2.67302 2.06676 2.70330 2.65070 2.06732 2.06729 2.05697 2.09533 2.07905 2.09533 2.05301 1.87273 2.20970 2.20075 1.82891 1.82546 2.30645 2.15128 1.92891 2.27257 2.08170 2.02301 2.12912 2.13106 2.16241 1.99391 2.12686 2.06804 2.10138 2.11376 2.11548 2.05322 2.11449 1.96876 2.13187 2.18255 1.94578 1.83999 1.94578 1.91163 1.90779 1.91163 -0.00008 3.14151 -1.06863 -3.14150 1.06881 0.00002 3.14158 3.14156 -0.00006 -0.00004 3.14158 -3.14157 0.00004 -0.00002 3.14159 0.00003 -3.14158 0.00000 3.14158 -3.14157 0.00001 -3.14157 0.00004 -0.00001 -3.14159 3.14157 -0.00002 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14158 0.00000 0.00119 0.00114 -0.00047 -0.00061 -0.00005 -0.00017 -0.00054 -0.00093 0.00006 0.00001 -0.00005 -0.00024 -0.00010 -0.00013 -0.00005 -0.00007 -0.00005 -0.00021 -0.00018 -0.00021 -0.00004 -0.00011 0.00008 0.00003 -0.00006 0.00020 -0.00003 -0.00017 -0.00011 -0.00027 0.00038 0.00000 -0.00007 0.00007 0.00020 -0.00028 0.00008 -0.00011 -0.00011 0.00021 -0.00018 -0.00010 0.00028 0.00007 -0.00009 0.00001 -0.00014 -0.00032 -0.00014 0.00015 0.00029 0.00015 0.00000 0.00000 -0.00009 0.00000 0.00009 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 0.00000 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 0.00220 0.00334 -0.00093 -0.00089 -0.00030 0.00033 -0.00111 -0.00218 -0.00093 -0.00063 -0.00087 -0.00105 -0.00040 -0.00072 -0.00024 -0.00036 -0.00021 -0.00040 -0.00094 -0.00040 -0.00137 0.00039 0.00010 -0.00049 -0.00002 0.00005 0.00011 -0.00016 -0.00003 -0.00063 0.00066 -0.00023 0.00138 -0.00115 0.00038 -0.00104 0.00066 0.00000 -0.00097 0.00097 -0.00093 -0.00181 0.00274 -0.00040 0.00019 0.00021 -0.00093 0.00059 -0.00093 0.00115 -0.00088 0.00115 0.00001 0.00001 0.00123 -0.00001 -0.00126 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00141 0.00131 -0.00027 -0.00051 0.00014 -0.00028 -0.00005 -0.00057 0.00093 0.00058 0.00039 0.00018 0.00041 0.00018 0.00007 0.00007 0.00003 -0.00035 0.00004 -0.00035 -0.00048 -0.00119 0.00057 0.00061 -0.00035 0.00106 -0.00015 -0.00091 -0.00045 -0.00092 0.00136 -0.00008 -0.00094 0.00102 0.00041 -0.00096 0.00055 -0.00064 -0.00032 0.00096 -0.00029 0.00003 0.00025 0.00092 -0.00080 -0.00012 -0.00040 -0.00373 -0.00041 0.00054 0.00325 0.00054 0.00002 0.00003 -0.00183 -0.00002 0.00179 -0.00005 -0.00004 0.00001 0.00002 0.00011 0.00002 0.00005 -0.00003 0.00008 0.00004 -0.00011 -0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00361 0.00465 -0.00120 -0.00141 -0.00015 0.00005 -0.00116 -0.00275 -0.00001 -0.00005 -0.00049 -0.00088 0.00000 -0.00054 -0.00017 -0.00030 -0.00018 -0.00074 -0.00090 -0.00074 -0.00185 -0.00079 0.00067 0.00012 -0.00037 0.00111 -0.00004 -0.00107 -0.00047 -0.00155 0.00202 -0.00031 0.00044 -0.00013 0.00079 -0.00201 0.00121 -0.00064 -0.00129 0.00193 -0.00122 -0.00177 0.00299 0.00052 -0.00061 0.00009 -0.00134 -0.00313 -0.00134 0.00168 0.00236 0.00169 0.00003 0.00004 -0.00060 -0.00003 0.00053 -0.00004 -0.00002 0.00001 0.00004 0.00009 0.00002 0.00004 -0.00003 0.00006 0.00003 -0.00009 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 2.65699 2.76210 2.65110 2.65492 1.92416 2.67731 2.52958 2.71127 2.66989 2.67598 2.67253 2.06589 2.70330 2.65016 2.06714 2.06699 2.05678 2.09459 2.07814 2.09459 2.05116 1.87194 2.21037 2.20088 1.82854 1.82658 2.30640 2.15021 1.92844 2.27102 2.08372 2.02270 2.12956 2.13093 2.16320 1.99190 2.12808 2.06741 2.10009 2.11569 2.11426 2.05144 2.11748 1.96928 2.13126 2.18265 1.94444 1.83685 1.94444 1.91331 1.91016 1.91332 -0.00006 3.14154 -1.06923 -3.14154 1.06934 -0.00002 3.14157 3.14157 -0.00003 0.00005 -3.14158 -3.14154 0.00001 0.00004 -3.14156 -0.00006 3.14158 -0.00001 3.14159 3.14158 0.00000 -3.14159 0.00001 0.00000 -3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14158 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001193 0.000247 0.004147 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.116969e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 11 7 11 4 10 14 5 10 5 6 8 7 12 9 9 13 15 16 17 18 19 1.4041 1.4592 1.4035 1.4057 1.0183 1.4167 1.3392 1.4362 1.4128 1.4161 1.4145 1.0937 1.4305 1.4027 1.094 1.094 1.0885 1.1088 1.1002 1.1088 -DE/DX = 0.0012|-DE/DX = 0.0011|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 7 4 4 10 5 2 2 5 3 3 4 4 4 7 1 1 6 5 5 9 7 7 8 2 2 3 1 1 1 17 17 18 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 10 14 14 10 5 6 6 4 8 8 7 12 12 6 9 9 9 13 13 8 15 15 3 16 16 17 18 19 18 19 19 117.6286 107.2995 126.6066 126.0939 104.7889 104.5914 132.1496 123.2591 110.5186 130.2086 119.2729 115.9098 121.9895 122.1007 123.8971 114.2425 121.8604 118.4902 120.4002 121.1096 121.2078 117.6408 121.1514 112.8016 122.1472 125.0512 111.4848 105.4236 111.4849 109.5284 109.3084 109.5282 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002 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 11 11 7 7 7 10 10 14 14 4 4 14 14 10 10 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 1 1 6 6 5 5 13 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 7 7 11 11 11 4 4 4 4 10 10 10 10 5 5 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 6 9 17 18 19 5 6 5 6 3 16 3 16 4 8 2 16 3 8 3 8 7 12 7 12 9 13 9 13 1 9 1 9 8 15 8 15 7 15 7 -0.0048 179.995 -61.2279 -179.9948 61.2384 0.0011 179.9995 179.998 -0.0036 -0.002 -180.0006 -179.9989 0.0025 -0.0012 -180.0001 0.002 180.0005 0.0 179.9991 180.0014 0.0005 -179.9986 0.0022 -0.0004 -179.9996 -180.0013 -0.001 -0.0002 180.0002 -180.0 0.0002 -0.0008 179.9993 180.0002 0.0 0.0001 -180.0001 -0.0001 180.0001 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19ONN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s1s6;s5;s7s8;s2s3;s1;s6;s8;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.897021 0.000000 5.513590 2.222599 0.000000 3.631936 1.371334 2.278980 0.000000 4.154793 2.183494 1.376040 1.392169 0.000000 2.384232 2.530338 3.608862 1.395330 2.453393 0.000000 1.364055 3.716379 4.150712 2.379064 2.790827 1.398704 0.000000 3.671709 3.517799 2.520623 2.412309 1.405080 2.844120 2.434823 0.000000 2.384320 4.094002 3.737492 2.751777 2.411005 2.436079 1.396786 1.400439 0.000000 5.825512 1.367098 1.314272 2.212367 2.135338 3.589982 4.521736 3.516833 4.495592 0.000000 1.425442 5.128417 6.248903 4.090395 4.976230 2.695370 2.378163 4.812690 3.668559 6.277788 0.000000 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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0.07683 0.17976 0.51916 0.22841 0.51655 0.23138 0.49491 0.20001 0.51434 0.23286 0.51657 0.22245 0.51688 0.26178 0.51642 0.23097 0.51685 0.26184 -1.4379 5.0566 -0.0002 5.2571 -63.2404 -51.5445 -67.2319 3.6327 -0.0006 0.0000 -2.5682 9.1278 -6.5597 3.6327 -0.0006 0.0000 -9.9022 2.9610 -0.0012 5.8429 47.5821 -0.0003 1.6080 -0.8022 -0.0036 0.0002 -1600.6542 -453.4646 -76.4943 36.3142 0.0066 47.9215 -0.0038 0.0021 -0.0013 -335.0563 -307.0329 -112.5654 0.0034 -0.0006 0.4535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19ONN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s1s6;s5;s7s8;s2s3;s1;s6;s8;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.032715 0.000000 5.620813 2.286584 0.000000 3.722816 1.403535 2.344405 0.000000 4.217480 2.246822 1.416748 1.436199 0.000000 2.487497 2.574390 3.690903 1.412848 2.506882 0.000000 1.404106 3.766557 4.217935 2.396547 2.819472 1.414501 0.000000 3.691111 3.589947 2.569599 2.461077 1.416091 2.903964 2.468468 0.000000 2.380625 4.158726 3.789071 2.787514 2.422365 2.486643 1.430523 1.402691 0.000000 5.955829 1.405667 1.339211 2.262556 2.183869 3.657999 4.584100 3.576400 4.554789 0.000000 1.459182 5.377987 6.469243 4.280406 5.141738 2.872110 2.449691 4.913798 3.723486 6.529597 0.000000 2.789026 2.936284 4.540755 2.197606 3.501216 1.093683 2.200261 3.997642 3.486084 4.236650 2.579665 0.000000 4.559967 4.430129 2.887614 3.458798 2.184026 3.997940 3.464927 1.093976 2.179454 4.117055 5.873766 5.091618 0.000000 5.444470 1.018303 3.256729 2.170575 3.240584 2.967813 4.320119 4.537764 4.948902 2.167796 5.525380 2.952832 5.423209 0.000000 2.533748 5.252178 4.727074 3.880348 3.427413 3.452335 2.166837 2.179883 1.093963 5.596378 3.991032 4.359704 2.533833 6.037708 0.000000 7.016058 2.188382 2.157009 3.299356 3.243745 4.661225 5.656601 4.607127 5.636602 1.088499 7.518886 5.123784 5.041956 2.586632 6.668515 0.000000 2.131622 5.174140 6.455902 4.216005 5.207134 2.859088 2.776486 5.157209 4.100708 6.386677 1.108802 2.371706 6.156726 5.216156 4.498366 7.324481 0.000000 2.047808 6.473224 7.476702 5.344750 6.115260 3.946616 3.329416 5.727230 4.427733 7.602695 1.100183 3.672796 6.607183 6.622555 4.451538 8.604327 1.804272 0.000000 2.131622 5.174253 6.456043 4.216113 5.207260 2.859170 2.776561 5.157330 4.100805 6.386804 1.108802 2.371734 6.156854 5.216242 4.498448 7.324608 1.808845 1.804270 0.000000 2.7886774 0.7423552 0.5885358 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= 124 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3229 LenP2D= 11710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.81D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -493.564471136722 -493.585896466367 -0.021425329645 -493.672400083039 -0.086503616673 -493.436609657996 0.235790425043 -493.693854107633 -0.257244449637 -493.716126036833 -0.022271929200 -493.716212940001 -0.000086903168 -493.716221432566 -0.000008492565 -493.716223080569 -0.000001648003 -493.716320798101 -0.000097717531 -493.716320939949 -0.000000141848 -493.716320916191 0.000000023758 -493.716320966123 -0.000000049933 -493.716320968829 -0.000000002706 -493.716320968929 -0.000000000099 -493.716320968961 -0.000000000033 -493.716320968957 0.000000000004 -493.716320969 17 4.922528768290e+02 -2.306392442831e+03 7.428674715095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65731875e-01 1.98942897e+00 -9.77968057e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.026151693 -0.022999909 0.000006857 -0.005672480 0.035737085 0.000003270 0.028802812 -0.026719576 0.000008629 -0.021100868 0.010768216 0.000009096 -0.010265519 -0.033417942 -0.000011786 0.012205469 0.010755806 -0.000004130 0.009548213 0.024529106 -0.000021762 -0.005740555 -0.003969840 0.000017996 0.007266758 -0.024273498 -0.000005814 0.027323611 0.008698177 -0.000008010 -0.019281719 0.007027350 -0.000048128 -0.006890381 0.004401061 0.000001861 0.003085235 -0.004797345 -0.000002936 0.000199167 0.006068766 0.000002319 -0.005205280 -0.001717074 0.000003078 0.005562547 0.001090821 -0.000001066 0.005506083 0.006637648 0.004210734 -0.004696861 -0.004431985 0.000009592 0.005505460 0.006613132 -0.004169804 0.035737085 0.012679867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -493.729083177933 -493.729101852502 -0.000018674569 -493.729102145845 -0.000000293343 -493.729117152292 -0.000015006448 -493.729118081090 -0.000000928798 -493.729118150177 -0.000000069087 -493.729118155426 -0.000000005249 -493.729118157582 -0.000000002156 -493.729118157628 -0.000000000046 -493.729118157645 -0.000000000018 -493.729118157639 0.000000000006 -493.729118158 11 4.914015493934e+02 -2.282459103744e+03 7.314880530451e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.793352 -14.056192 -13.988691 -9.966851 -9.961069 -9.953516 -9.949691 -9.922927 -9.914040 -9.906339 -9.900365 -0.970220 -0.933857 -0.805469 -0.768982 -0.685109 -0.677238 -0.636202 -0.574548 -0.561341 -0.537131 -0.502377 -0.471082 -0.447279 -0.418533 -0.415299 -0.399593 -0.393873 -0.391509 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15.955171 2.537362 1.799485 2.080752 1.594431 1.693805 1.710827 1.682326 1.513020 1.702101 1.674653 1.325412 1.661989 1.528526 1.346190 1.153487 1.559429 1.303100 1.148342 1.367046 1.590910 1.232529 1.456786 2.169424 1.407089 1.612938 1.920523 1.399706 1.675862 1.593970 1.690694 1.838700 1.802608 1.393203 1.170183 1.410336 1.454485 1.914084 1.491110 1.300939 1.447624 1.198941 1.564803 1.884675 1.325044 1.100037 1.575682 1.105351 1.856202 1.282717 1.285372 1.451381 2.062006 1.314654 1.660540 1.825498 1.400152 2.477310 2.203568 1.703204 1.442851 2.097591 1.209874 1.462360 2.338274 2.194288 1.519516 2.294227 2.303092 2.660845 1.547838 2.855223 1.728212 1.996673 1.996026 3.097473 2.031166 2.502718 2.641924 2.087724 2.655361 2.519744 2.450350 2.769117 2.878875 2.806059 2.754467 2.609412 2.775224 2.941604 2.739750 2.814527 2.492488 2.933739 2.648410 2.870479 2.813290 2.725255 2.608137 2.758230 2.772285 3.542474 3.259700 4.080154 5.377145 57.410452 57.401737 57.391414 57.405530 57.405513 57.395841 57.398342 57.382391 80.072782 80.068675 105.841432 4.914015493934D+02 PT363.300S 2017-06-13T09:03:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C H H H H H H H H -0.234018 -0.386535 -0.033997 0.283893 -0.028212 -0.518025 0.373829 -0.272244 -0.358152 -0.282696 -0.562480 0.252435 0.252074 0.305076 0.252800 0.260981 0.221344 0.252613 0.221312 0.00000 -9.95352 -9.94969 -9.92293 -9.91404 -9.90634 -9.90037 -0.97022 -0.93386 -0.80547 -0.76898 -0.68511 -0.67724 -0.63620 -0.57455 -0.56134 -0.53713 -0.50238 -0.47108 -0.44728 -0.41853 -0.41530 -0.39959 -0.39387 -0.39151 -0.37615 -0.34797 -0.32468 -0.32217 -0.28575 -0.27512 -0.25734 -0.21670 -0.20678 -0.18439 -0.04745 -0.01573 0.01065 0.04261 0.04671 0.08387 0.09848 0.10665 0.11699 0.13782 0.14846 0.15417 0.16403 0.17814 0.18438 0.19130 0.19639 0.21552 0.22910 0.24389 0.26978 0.27372 0.28180 0.29252 0.30384 0.30619 0.32408 0.33675 0.33980 0.34957 0.36468 0.37407 0.39367 0.39994 0.41372 0.41478 0.42104 0.42384 0.44507 0.45813 0.47701 0.49605 0.52136 0.54685 0.55776 0.59669 0.60777 0.62419 0.63219 0.64762 0.68375 0.70964 0.76570 0.78110 0.78245 0.81884 0.85119 0.86128 0.87578 0.91287 0.97590 0.98276 1.00873 1.04402 1.06136 1.07259 1.11277 1.14436 1.15054 1.18026 1.22487 1.29572 1.41275 1.44064 1.47716 1.79501 22.27789 22.47529 22.50940 22.54598 22.58097 22.64289 22.70435 22.77586 31.47451 31.55300 41.55922 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 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 -18.79335 -14.05619 -13.98869 -9.96685 -9.96107 -9.95352 -9.94969 -9.92293 -9.91404 -9.90634 -9.90037 -0.97022 -0.93386 -0.80547 -0.76898 -0.68511 -0.67724 -0.63620 -0.57455 -0.56134 -0.53713 -0.50238 -0.47108 -0.44728 -0.41853 -0.41530 -0.39959 -0.39387 -0.39151 -0.37615 -0.34797 -0.32468 -0.32217 -0.28575 -0.27512 -0.25734 -0.21670 -0.20678 -0.18439 -0.04745 -0.01573 0.01065 0.04261 0.04671 0.08387 0.09848 0.10665 0.11699 0.13782 0.14846 0.15417 0.16403 0.17814 0.18438 0.19130 0.19639 0.21552 0.22910 0.24389 0.26978 0.27372 0.28180 0.29252 0.30384 0.30619 0.32408 0.33675 0.33980 0.34957 0.36468 0.37407 0.39367 0.39994 0.41372 0.41478 0.42104 0.42384 0.44507 0.45813 0.47701 0.49605 0.52136 0.54685 0.55776 0.59669 0.60777 0.62419 0.63219 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13233 0.85936 0.94533 0.90106 1.01924 1.09799 1.31382 0.23363 0.28072 0.48098 1.15916 0.83110 0.83029 0.72745 0.97313 0.99567 1.14740 0.11002 0.17802 0.46957 1.15985 0.83024 0.89198 0.76579 0.98439 1.04046 0.87227 0.11496 0.10552 0.29903 1.17433 0.81397 0.75853 0.33357 0.89136 0.87135 0.83106 -0.11597 -0.08665 0.20651 1.17432 0.81399 0.75894 0.41009 0.84784 0.91827 0.84032 -0.00605 0.03244 0.23333 1.17422 0.81418 0.73621 0.53223 0.89237 0.92433 0.84753 0.07537 0.18184 0.30303 1.17448 0.81404 0.77656 0.31678 0.75460 0.95439 0.81303 -0.03351 -0.12711 0.20385 1.17439 0.81410 0.75360 0.53995 0.91687 0.94169 0.75401 0.00359 0.14373 0.23524 1.17434 0.81416 0.74831 0.54260 0.92692 0.90541 0.79550 0.08592 0.10326 0.25755 1.17441 0.81423 0.77806 0.43060 0.89717 0.84996 0.82142 0.11491 0.13546 0.22666 1.17434 0.81432 0.74785 0.68660 0.91889 0.75545 0.96250 0.20215 0.08981 0.18535 0.51332 0.24157 0.51234 0.23857 0.49100 0.20343 0.51120 0.23813 0.51212 0.22916 0.51160 0.27036 0.51284 0.24036 0.51161 0.27037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C H H H H H H H H -0.264459 -0.421816 -0.064482 0.321940 -0.023476 -0.481316 0.352873 -0.277169 -0.353967 -0.242878 -0.537283 0.245111 0.249084 0.305576 0.250669 0.258727 0.218030 0.246807 0.218029 0.00000 -5.82687295e-01 1.98564490e+00 2.49610536e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4810 5.0470 0.0001 5.2598 -61.4288 -51.8308 -67.9840 3.9900 -0.0007 -0.0001 -1.0143 8.5838 -7.5695 3.9900 -0.0007 -0.0001 -17.1378 3.0877 0.0021 5.0482 49.8171 0.0022 0.2230 -1.3711 0.0001 0.0000 -1649.4960 -455.4194 -77.9671 48.7470 -0.0105 53.2597 -0.0032 -0.0026 -0.0020 -353.5044 -327.9895 -114.0538 0.0000 -0.0008 0.9663 0 -493.7291182 3.438E-9 4.638E-4 -0.7540835,6.3818175,-5.627734,2.9664471,-0.0005019,-0.0000773 C01 [X(C8H8N2O1)] -0.5826873 1.9856449 0.000025 @ -0.000802608 -0.001225140 0.000000756 0.000076534 -0.000362028 -0.000003611 -0.000009633 0.000430637 -0.000003700 0.001193215 -0.000501658 0.000002055 -0.000670619 0.000974137 0.000001937 -0.000239958 0.000081321 -0.000001031 0.001406308 0.000166966 -0.000000023 -0.000053819 -0.000188339 0.000000023 0.000018239 -0.000221520 -0.000000336 -0.000660178 -0.000281144 0.000003542 -0.000559576 0.001827844 -0.000000248 0.000152563 -0.000199468 0.000000385 0.000124521 0.000108577 -0.000000009 0.000023446 -0.000052697 0.000000319 -0.000089726 0.000174056 0.000000007 -0.000068664 0.000026023 0.000000177 -0.000030290 -0.000282986 -0.000066087 0.000220129 -0.000191848 -0.000000155 -0.000029884 -0.000282732 0.000065997 140.09839999999997 AuxInfo=1/0/N:11,9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19ONN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s1s6;s5;s7s8;s2s3;s1;s6;s8;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000078598 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19ONN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s1s6;s5;s7s8;s2s3;s1;s6;s8;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15039.inp" -scrdir="/scratch/" chk=000078598-Freq.chk nprocshared=8 mem=31GB #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 000078598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001822 0.000463 0.004892 0.001504 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.241036e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.8403713402 126 296 126 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19ONN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s1s6;s5;s7s8;s2s3;s1;s6;s8;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.032716 0.000000 5.620813 2.286584 0.000000 3.722816 1.403535 2.344405 0.000000 4.217481 2.246822 1.416748 1.436199 0.000000 2.487498 2.574390 3.690903 1.412848 2.506883 0.000000 1.404107 3.766557 4.217934 2.396546 2.819472 1.414500 0.000000 3.691111 3.589947 2.569599 2.461077 1.416091 2.903964 2.468467 0.000000 2.380626 4.158727 3.789071 2.787514 2.422365 2.486644 1.430523 1.402691 0.000000 5.955829 1.405667 1.339212 2.262556 2.183869 3.657998 4.584099 3.576400 4.554790 0.000000 1.459182 5.377987 6.469243 4.280406 5.141738 2.872111 2.449691 4.913798 3.723486 6.529597 0.000000 2.789026 2.936283 4.540755 2.197606 3.501216 1.093682 2.200261 3.997641 3.486084 4.236649 2.579665 0.000000 4.559968 4.430129 2.887614 3.458797 2.184026 3.997940 3.464927 1.093976 2.179454 4.117054 5.873767 5.091618 0.000000 5.444470 1.018303 3.256729 2.170575 3.240585 2.967813 4.320118 4.537764 4.948903 2.167796 5.525380 2.952831 5.423209 0.000000 2.533748 5.252178 4.727074 3.880347 3.427413 3.452335 2.166837 2.179883 1.093963 5.596378 3.991032 4.359703 2.533833 6.037708 0.000000 7.016058 2.188382 2.157009 3.299355 3.243744 4.661225 5.656600 4.607126 5.636602 1.088499 7.518886 5.123784 5.041955 2.586633 6.668514 0.000000 2.131622 5.174140 6.455902 4.216005 5.207134 2.859088 2.776487 5.157209 4.100708 6.386677 1.108802 2.371706 6.156726 5.216155 4.498366 7.324480 0.000000 2.047808 6.473224 7.476702 5.344750 6.115260 3.946616 3.329416 5.727230 4.427733 7.602695 1.100183 3.672796 6.607183 6.622555 4.451538 8.604327 1.804272 0.000000 2.131622 5.174253 6.456043 4.216113 5.207260 2.859170 2.776561 5.157330 4.100805 6.386804 1.108802 2.371734 6.156854 5.216241 4.498448 7.324607 1.808845 1.804271 0.000000 C8H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,9,8,6,10,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:19ONN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3s4;s4;s1s6;s5;s7s8;s2s3;s1;s6;s8;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 2.7886772 0.7423552 0.5885357 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= 3403 NPrTT= 17646 LenC2= 3229 LenP2D= 11710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.81D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -493.588113718045 -493.597748433240 -0.009634715195 -493.683609315045 -0.085860881805 -493.707841268230 -0.024231953185 -493.728070417799 -0.020229149569 -493.729022699075 -0.000952281277 -493.729049787243 -0.000027088167 -493.729067579217 -0.000017791974 -493.729068328488 -0.000000749271 -493.729119282144 -0.000050953656 -493.729119395929 -0.000000113785 -493.729119408243 -0.000000012314 -493.729119445236 -0.000000036992 -493.729119448579 -0.000000003343 -493.729119448670 -0.000000000091 -493.729119448678 -0.000000000008 -493.729119448678 -0.000000000001 -493.729119449 17 4.914015561299e+02 -2.282459120649e+03 7.314880737299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 4160749568 MDV= 4128669380 LenX= 4128669380 LenY= 4128653063 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33064646. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.66D-15 1.67D-09 XBig12= 3.56D+02 1.16D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.66D-15 1.67D-09 XBig12= 1.07D+02 2.26D+00. 57 vectors produced by pass 2 Test12= 5.66D-15 1.67D-09 XBig12= 7.75D-01 1.11D-01. 57 vectors produced by pass 3 Test12= 5.66D-15 1.67D-09 XBig12= 7.10D-04 3.58D-03. 42 vectors produced by pass 4 Test12= 5.66D-15 1.67D-09 XBig12= 1.21D-07 3.48D-05. 10 vectors produced by pass 5 Test12= 5.66D-15 1.67D-09 XBig12= 7.36D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.67D-09 XBig12= 1.25D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.179 5.554 105.859 -0.001 0.000 46.780 295.366 22.783 230.568 -0.002 0.000 69.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT390.800S 2017-06-13T09:04:29.000+02:00 -18.79335 -14.05619 -13.98869 -9.96685 -9.96107 -9.95351 -9.94969 -9.92293 -9.91404 -9.90634 -9.90036 -0.97022 -0.93386 -0.80547 -0.76898 -0.68511 -0.67724 -0.63620 -0.57455 -0.56134 -0.53713 -0.50238 -0.47108 -0.44728 -0.41853 -0.41530 -0.39959 -0.39387 -0.39151 -0.37615 -0.34797 -0.32468 -0.32217 -0.28575 -0.27512 -0.25734 -0.21670 -0.20678 -0.18439 -0.04745 -0.01572 0.01065 0.04262 0.04671 0.08387 0.09848 0.10665 0.11699 0.13782 0.14847 0.15418 0.16403 0.17814 0.18438 0.19130 0.19639 0.21552 0.22910 0.24388 0.26979 0.27372 0.28180 0.29252 0.30385 0.30619 0.32407 0.33676 0.33980 0.34957 0.36468 0.37406 0.39367 0.39994 0.41373 0.41479 0.42104 0.42384 0.44506 0.45813 0.47701 0.49605 0.52136 0.54685 0.55777 0.59670 0.60777 0.62419 0.63219 0.64762 0.68375 0.70964 0.76570 0.78110 0.78245 0.81884 0.85119 0.86129 0.87578 0.91287 0.97590 0.98276 1.00873 1.04402 1.06136 1.07259 1.11277 1.14435 1.15055 1.18026 1.22487 1.29572 1.41275 1.44064 1.47715 1.79501 22.27789 22.47529 22.50940 22.54598 22.58097 22.64289 22.70435 22.77586 31.47451 31.55300 41.55922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C H H H H H H H H -0.264470 -0.421832 -0.064477 0.321925 -0.023501 -0.481300 0.352914 -0.277141 -0.353976 -0.242862 -0.537256 0.245087 0.249078 0.305577 0.250671 0.258722 0.218020 0.246803 0.218019 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.264470 -0.116255 -0.064477 0.321925 -0.023501 -0.236214 0.352914 -0.028063 -0.103306 0.015860 0.145586 0.00000 6.22270344e-01 -1.97359847e+00 2.44049572e-05 1.52179320e+02 5.55436632e+00 1.05858676e+02 -7.18455592e-04 7.20548381e-05 4.67801962e+01 -5.3224 -0.0006 -0.0002 0.0007 10.6075 14.2392 86.7037 151.6642 201.6177 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 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 86.6081 151.6586 201.6125 238.8378 239.0015 352.8050 363.0502 431.9932 447.3511 505.5306 586.4284 597.1315 623.6738 632.6161 733.6399 760.9430 794.2395 798.8935 825.5581 829.4094 904.0831 925.3197 958.8107 996.7135 1068.3636 1100.6799 1114.9133 1147.1563 1164.3576 1180.1923 1250.2841 1270.4406 1293.9196 1335.5237 1390.4862 1434.5543 1441.3226 1466.0227 1470.2076 1478.6379 1495.2593 1586.9431 1640.7019 2948.7298 3031.6358 3119.8686 3156.6361 3159.2045 3177.9641 3228.8181 3597.9747 3.4340 4.1134 3.3629 1.1797 4.2850 4.8759 5.2088 2.8465 5.5404 4.4828 1.3810 6.0372 3.0407 2.5242 6.3432 2.4320 5.4217 1.3489 2.1371 1.6152 7.8554 3.9453 1.3388 4.1907 1.9605 1.7292 1.2622 1.5136 1.6675 2.0261 1.6275 3.1487 2.8542 1.9194 4.3655 1.5032 2.2804 1.0497 1.9571 1.5984 2.9922 8.0597 7.2868 1.0338 1.1033 1.0984 1.0880 1.0917 1.0976 1.0983 1.0816 0.0152 0.0557 0.0805 0.0396 0.1442 0.3576 0.4045 0.3130 0.6533 0.6750 0.2798 1.2683 0.6969 0.5952 2.0115 0.8297 2.0151 0.5073 0.8582 0.6547 3.7830 1.9903 0.7252 2.4529 1.3184 1.2343 0.9244 1.1736 1.3320 1.6627 1.4989 2.9942 2.8155 2.0171 4.9730 1.8226 2.7911 1.3293 2.4924 2.0590 3.9416 11.9590 11.5570 5.2960 5.9747 6.2993 6.3874 6.4195 6.5312 6.7460 8.2500 1.4393 1.3199 0.8468 0.0004 18.9141 1.9807 8.3520 11.4872 10.1517 1.7533 94.5490 6.8042 0.0834 21.6668 3.0032 0.0422 8.1788 21.4341 27.2390 77.6876 8.3585 6.8673 0.1731 36.9841 23.0437 6.8183 0.1964 26.2212 24.1740 97.4575 30.1605 38.9631 11.8387 97.9822 3.3690 32.4234 15.8528 13.1009 48.1443 2.7886 53.5450 12.8645 89.5761 64.0348 54.7664 25.0201 3.4490 7.8668 7.8132 1.3097 41.5959 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.30 0.00 0.00 0.27 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 -0.13 0.19 -0.21 -0.37 0.00 0.00 -0.46 -0.19 0.21 -0.37 0.00 0.00 0.32 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 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