Gaussian 09 GINC-KIMIK2033 CBGUSER 000084121 EM64L-G09RevD.01 13-Jun-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 122.10300000000001 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s7;s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19033.inp" -scrdir="/scratch/" chk=000084121.chk nprocshared=4 mem=7GB #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 000084121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 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 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 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 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 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 4 6 3 5 7 4 11 8 6 12 13 9 14 10 15 16 17 18 19 1.3518 1.352 1.3904 1.3905 1.4542 1.3856 1.0866 1.4538 1.3855 1.0848 1.0851 1.3492 1.088 1.3493 1.0879 1.0852 1.0841 1.0853 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 4 1 1 3 2 2 6 1 1 5 2 2 9 4 4 10 7 7 16 8 8 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 5 7 7 4 11 11 3 8 8 6 12 12 5 13 13 9 14 14 10 15 15 16 17 17 18 19 19 116.3725 119.7404 120.1586 120.101 117.902 120.866 121.2319 124.0437 115.9671 119.9891 117.9099 122.8251 119.2602 124.0314 115.1515 120.8168 126.3496 116.0006 117.6272 126.3604 116.4117 117.2277 119.8445 122.7042 117.4468 119.9084 122.5747 117.5168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 5 5 7 7 3 3 7 7 3 3 5 5 2 2 11 11 1 1 3 3 2 2 12 12 2 2 14 14 4 4 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 6 6 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 3 8 5 13 4 11 4 11 6 12 6 12 9 14 9 14 1 8 1 8 10 15 10 15 1 13 1 13 16 17 16 17 18 19 18 19 -0.0063 179.9811 -0.0098 -179.8187 -0.0155 179.9227 -179.9696 -0.0315 0.0011 179.1991 179.9552 -0.8467 148.8711 -29.3468 -31.0829 150.6993 0.0188 -179.9681 -179.9191 0.094 -1.0738 179.0789 178.9142 -0.9331 0.0123 179.8109 -179.2152 0.5834 -179.167 0.0409 -0.9749 178.233 -179.9228 0.0631 -0.0765 179.9093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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= 3081 NPrTT= 15813 LenC2= 2946 LenP2D= 10715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.50D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.01353 0.01941 0.01975 0.02096 0.02100 0.02143 0.02238 0.02251 0.02283 0.02313 0.02328 0.02759 0.02760 0.02765 0.02979 0.12843 0.16000 0.16000 0.16000 0.16008 0.16011 0.16025 0.16168 0.16481 0.21224 0.22274 0.22930 0.23878 0.24968 0.25840 0.28956 0.35061 0.35101 0.35259 0.35363 0.35379 0.35427 0.35474 0.35504 0.36098 0.37883 0.41411 0.43670 0.45802 0.47935 0.49582 0.53830 0.54455 0.55260 0.57147 RFO step: Lambda=-1.34741609D-06. 1 2 3 0.00132369 0.00000141 0.00000000 0.00000258 0.00000235 0.00000235 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.60192 2.57377 2.68340 2.68817 2.79385 2.68379 2.07286 2.79485 2.66744 2.06780 2.07226 2.57165 2.07853 2.57000 2.07680 2.06866 2.07147 2.06924 2.06972 2.04907 2.03952 2.08338 2.16028 2.10805 2.09232 2.08281 2.12388 2.06395 2.09536 2.07795 2.11753 2.08770 2.16790 2.01712 2.09816 2.21196 2.00738 2.06385 2.16985 2.01804 2.09529 2.11256 2.13954 2.03109 2.12175 2.09287 2.06857 -0.00064 3.14126 0.00001 3.13995 -0.00103 3.13999 -3.14100 0.00002 0.00042 -3.14134 3.14031 -0.00144 3.13961 -0.00336 -0.00024 3.13997 0.00118 -3.14072 -3.13984 0.00144 0.00148 -3.14031 -3.13981 0.00158 0.00009 -3.13977 -3.14134 0.00198 3.13980 0.00074 -0.00037 -3.13943 3.14134 -0.00004 -0.00004 -3.14143 -0.00009 0.00004 -0.00018 0.00026 0.00027 0.00014 0.00004 -0.00020 -0.00003 -0.00004 -0.00001 0.00023 -0.00003 -0.00002 0.00005 -0.00002 -0.00006 0.00006 0.00001 -0.00007 -0.00008 -0.00019 0.00027 0.00002 -0.00003 0.00001 0.00008 -0.00006 -0.00003 0.00003 0.00002 -0.00005 0.00002 -0.00006 0.00004 0.00032 -0.00015 -0.00018 0.00005 0.00003 -0.00008 -0.00006 0.00009 -0.00003 -0.00006 0.00015 -0.00008 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00006 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00005 0.00002 -0.00004 0.00008 -0.00004 0.00003 -0.00009 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00022 0.00009 -0.00002 0.00006 0.00004 -0.00006 0.00004 0.00015 0.00000 0.00001 -0.00004 0.00014 0.00000 0.00012 0.00002 0.00008 0.00007 -0.00001 0.00011 0.00016 -0.00012 -0.00004 -0.00011 -0.00008 0.00018 0.00002 0.00005 -0.00007 -0.00004 0.00031 -0.00026 -0.00014 -0.00006 0.00020 0.00062 -0.00012 -0.00051 0.00045 0.00016 -0.00061 -0.00045 0.00047 -0.00004 -0.00038 0.00059 -0.00022 -0.00018 0.00003 -0.00048 0.00033 -0.00079 -0.00009 -0.00114 -0.00044 0.00016 0.00075 0.00052 0.00110 -0.00053 0.00046 -0.00090 0.00010 0.00083 0.00061 0.00014 -0.00008 -0.00047 -0.00019 -0.00026 0.00002 0.00049 -0.00037 -0.00008 -0.00093 0.00243 0.00017 0.00142 -0.00085 0.00036 -0.00001 0.00007 -0.00030 -0.00012 -0.00010 -0.00043 0.00040 0.00062 0.00026 0.00009 -0.00059 -0.00009 -0.00009 -0.00004 0.00042 -0.00017 -0.00002 0.00005 -0.00005 -0.00024 0.00014 -0.00001 -0.00031 -0.00018 0.00010 0.00008 -0.00010 -0.00006 0.00016 0.00037 -0.00037 0.00001 0.00015 -0.00037 0.00022 0.00006 -0.00031 0.00025 0.00002 0.00013 -0.00015 0.00007 0.00025 -0.00031 0.00006 -0.00026 0.00019 -0.00026 0.00076 -0.00050 0.00088 0.00067 0.00007 0.00119 0.00124 0.00053 0.00024 -0.00047 -0.00033 -0.00057 0.00072 0.00048 0.00169 0.00196 0.00062 0.00088 -0.00158 -0.00136 -0.00087 -0.00065 -0.00124 -0.00143 -0.00145 -0.00163 -0.00034 -0.00151 -0.00010 -0.00127 -0.00066 -0.00083 -0.00093 -0.00110 -0.00016 -0.00021 0.00003 -0.00002 -0.00016 0.00012 -0.00034 0.00038 0.00069 0.00030 0.00004 -0.00055 0.00006 -0.00008 -0.00003 0.00038 -0.00004 -0.00002 0.00017 -0.00003 -0.00016 0.00021 -0.00003 -0.00020 -0.00002 -0.00002 0.00004 -0.00021 -0.00014 0.00034 0.00039 -0.00033 -0.00006 0.00011 -0.00007 -0.00005 -0.00007 -0.00037 0.00044 0.00064 0.00002 -0.00066 0.00052 0.00040 -0.00092 -0.00038 0.00022 0.00016 -0.00063 0.00135 -0.00072 0.00070 0.00070 -0.00041 0.00153 0.00045 0.00044 -0.00089 -0.00090 -0.00016 0.00017 0.00124 0.00158 0.00116 0.00242 -0.00028 0.00098 -0.00075 -0.00075 -0.00073 -0.00073 -0.00171 -0.00162 -0.00171 -0.00162 0.00015 -0.00187 -0.00018 -0.00221 0.00178 -0.00066 0.00049 -0.00195 0.00020 -0.00022 0.00011 -0.00032 2.60176 2.57388 2.68306 2.68856 2.79454 2.68408 2.07290 2.79430 2.66750 2.06772 2.07223 2.57203 2.07850 2.56997 2.07697 2.06863 2.07132 2.06945 2.06969 2.04887 2.03950 2.08336 2.16033 2.10785 2.09219 2.08315 2.12426 2.06362 2.09530 2.07806 2.11747 2.08766 2.16783 2.01675 2.09861 2.21260 2.00740 2.06319 2.17037 2.01845 2.09437 2.11218 2.13976 2.03124 2.12112 2.09422 2.06784 0.00006 -3.14122 -0.00041 3.14147 -0.00058 3.14043 3.14129 -0.00088 0.00025 -3.14116 3.14155 0.00014 3.14077 -0.00095 -0.00052 3.14095 0.00043 -3.14147 -3.14058 0.00070 -0.00023 3.14126 -3.14152 -0.00004 0.00025 3.14154 -3.14152 -0.00023 3.14158 0.00008 0.00011 -3.14138 3.14155 -0.00026 0.00006 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000092 0.005294 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.481869e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 4 6 3 5 7 4 11 8 6 12 13 9 14 10 15 16 17 18 19 1.3769 1.362 1.42 1.4225 1.4784 1.4202 1.0969 1.479 1.4115 1.0942 1.0966 1.3609 1.0999 1.36 1.099 1.0947 1.0962 1.095 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 4 3 3 5 2 2 4 1 1 3 2 2 6 1 1 5 2 2 9 4 4 10 7 7 16 8 8 18 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 5 7 7 4 11 11 3 8 8 6 12 12 5 13 13 9 14 14 10 15 15 16 17 17 18 19 19 117.4032 116.8558 119.3691 123.775 120.7825 119.8813 119.3362 121.6891 118.2555 120.0553 119.0577 121.3258 119.6165 124.2117 115.5723 120.2159 126.736 115.0144 118.2496 124.3234 115.6254 120.0512 121.0407 122.5865 116.3727 121.5674 119.9125 118.5201 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 6 6 4 4 5 5 7 7 3 3 7 7 3 3 5 5 2 2 11 11 1 1 3 3 2 2 12 12 2 2 14 14 4 4 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 6 6 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 3 8 5 13 4 11 4 11 6 12 6 12 9 14 9 14 1 8 1 8 10 15 10 15 1 13 1 13 16 17 16 17 18 19 18 -0.0366 -180.019 0.0003 179.9057 -0.0591 179.9084 180.0338 0.0013 0.024 -179.9852 179.9266 -0.0826 179.8863 -0.1926 -0.014 179.9071 0.0678 -179.95 -179.8999 0.0823 0.0847 180.0733 -179.8981 0.0906 0.0054 180.1042 -179.9856 0.1132 179.8975 0.0425 -0.0213 -179.8762 179.9857 -0.0024 -0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,8,5,6,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s7;s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S 1.15973 0.83029 0.88958 0.74584 1.12140 0.98068 0.83523 0.21572 -0.02114 0.27739 1.17435 0.81391 0.76535 0.36514 0.93750 0.93725 0.75164 -0.15326 -0.22139 0.19979 1.17428 0.81393 0.75036 0.54115 0.93252 0.94790 0.77866 0.04575 0.23061 0.24258 1.17435 0.81391 0.77532 0.32725 0.95372 0.88528 0.76695 0.01698 -0.08630 0.20179 1.17430 0.81399 0.75189 0.52831 0.94643 0.93091 0.77670 0.14940 0.01376 0.23847 1.17439 0.81409 0.77005 0.48017 0.89661 0.96149 0.74632 0.14829 0.18114 0.22046 1.17440 0.81403 0.76199 0.46876 0.91767 0.90165 0.79942 0.00891 0.14789 0.20167 1.17441 0.81404 0.76467 0.44161 0.92855 0.93253 0.76017 -0.00360 0.10824 0.25521 1.17443 0.81420 0.75800 0.58353 0.93159 0.89690 0.79169 0.14875 0.22501 0.24157 1.17444 0.81418 0.75931 0.59691 0.93935 0.96248 0.71071 0.14195 0.20722 0.24982 0.51733 0.23327 0.51750 0.23497 0.52267 0.23308 0.52031 0.25752 0.52244 0.26095 0.51680 0.25932 0.51792 0.25120 0.51857 0.27063 0.51285 0.22921 2.0882 -1.1789 0.1100 2.4005 -53.8157 -52.5902 -63.3865 3.3767 -0.3399 -1.4209 2.7817 4.0073 -6.7890 3.3767 -0.3399 -1.4209 4.6708 3.8089 1.3164 4.3967 -8.6490 -3.9478 1.1022 2.3215 2.5003 -4.2146 -1621.8041 -392.8764 -81.6370 0.3067 -10.7238 6.4178 -2.0402 2.1855 1.3496 -350.9943 -349.0804 -93.8538 -10.2958 6.1846 -2.8452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,8,5,6,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s7;s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.870619 0.000000 2.442781 1.419996 0.000000 1.376877 2.469320 1.420198 0.000000 2.451389 1.422520 2.421773 2.789874 0.000000 1.361979 2.442646 2.749771 2.340292 1.411548 0.000000 4.348220 1.478442 2.502278 3.813218 2.558855 3.827575 0.000000 2.451772 3.819522 2.511624 1.478969 4.268832 3.690605 5.012788 0.000000 5.300447 2.538609 3.788544 5.001999 3.084604 4.490067 1.360859 6.292268 0.000000 2.899022 4.977641 3.778659 2.511013 5.156455 4.260029 6.270386 1.359983 7.501939 0.000000 3.422709 2.184405 1.096912 2.178680 3.425876 3.846030 2.712619 2.717699 4.073470 4.076765 0.000000 3.421160 2.199873 3.432058 3.882670 1.094232 2.171735 2.828673 5.361383 2.837882 6.214878 4.359497 0.000000 2.084916 3.441836 3.845958 3.314674 2.180131 1.096594 4.731466 4.535875 5.192154 4.862504 4.941802 2.504184 0.000000 4.891064 2.184221 2.650907 4.069074 3.496505 4.626585 1.099912 5.021622 2.116289 6.355850 2.392340 3.902466 5.614088 0.000000 3.412924 4.093472 2.676190 2.191129 4.849283 4.528999 5.039646 1.098994 6.384642 2.134073 2.416144 5.934354 5.465847 4.807417 0.000000 6.346090 3.521376 4.642946 5.942164 4.177332 5.579923 2.141637 7.151530 1.094687 8.411293 4.729737 3.898830 6.284633 2.446131 7.122032 0.000000 5.270923 2.847533 4.244538 5.258877 2.853270 4.235109 2.158787 6.658977 1.096176 7.762534 4.756465 2.236245 4.733268 3.113132 6.916623 1.861723 0.000000 3.993901 5.941446 4.658122 3.506930 6.219846 5.354584 7.159271 2.146565 8.434661 1.094996 4.766415 7.288221 5.944625 7.128471 2.483629 9.297403 8.761958 0.000000 2.582268 5.146382 4.159683 2.753571 5.018258 3.892936 6.550650 2.129484 7.679032 1.095248 4.694561 6.003170 4.271899 6.808708 3.105922 8.661442 7.786214 1.882506 0.000000 3.5532875 0.7719237 0.6341581 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= 117 117 117 117 117 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 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= 3081 NPrTT= 15813 LenC2= 2935 LenP2D= 10643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.49D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -402.350309371292 -402.412493059457 -0.062183688166 -402.492457054526 -0.079963995069 -402.493404051143 -0.000946996617 -402.499383713952 -0.005979662809 -402.499808013169 -0.000424299217 -402.499815243292 -0.000007230122 -402.499817308255 -0.000002064963 -402.499834852967 -0.000017544712 -402.499834950411 -0.000000097444 -402.499834925896 0.000000024515 -402.499834991187 -0.000000065291 -402.499834993045 -0.000000001858 -402.499834993146 -0.000000000100 -402.499834993150 -0.000000000004 -402.499834993155 -0.000000000005 -402.499834993 16 4.010797014054e+02 -1.852815970050e+03 5.902972886597e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686910. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.21580017e-01 -4.63805737e-01 4.32688421e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000203482 0.017574459 -0.000026245 0.023655169 -0.009199865 0.000831437 0.005720055 -0.008413595 0.002953116 -0.027757857 -0.005822133 -0.001822834 0.004043016 0.015276378 -0.001684816 -0.013703983 0.015077530 -0.001856601 0.006179046 -0.009772787 0.001391017 -0.007191258 -0.011232070 0.000025875 0.005236103 -0.000287201 0.001362685 -0.006510584 0.001425210 -0.000313283 -0.000595325 -0.005342035 0.000232864 0.006354978 0.000724826 0.001280395 -0.000032875 0.008287841 -0.000015663 -0.000755541 -0.008243418 0.002593220 0.002871984 -0.008213655 0.000235531 0.006792519 -0.002072066 -0.000321637 0.000829500 0.006672674 -0.004573656 -0.006560980 -0.003680267 -0.000209970 0.001629514 0.007240175 -0.000081435 0.027757857 0.007781934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -402.508743433223 -402.509116442309 -0.000373009086 -402.509107208821 0.000009233488 -402.509119068642 -0.000011859822 -402.509106871489 0.000012197153 -402.509106458031 0.000000413458 -402.509107060089 -0.000000602058 -402.509107067327 -0.000000007238 -402.509107085882 -0.000000018555 -402.509107086114 -0.000000000232 -402.509107086141 -0.000000000027 -402.509107086146 -0.000000000006 -402.509107086 12 4.004189150805e+02 -1.836593333753e+03 5.825798667304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685288. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -13.996273 -9.948095 -9.938490 -9.938053 -9.923984 -9.917825 -9.917170 -9.912321 -9.908048 -9.895813 -0.865799 -0.759189 -0.724265 -0.690224 -0.669088 -0.593867 -0.572565 -0.538849 -0.491818 -0.458998 -0.449475 -0.426373 -0.404529 -0.390091 -0.379777 -0.365485 -0.363396 -0.338232 -0.322121 -0.309206 -0.301952 -0.269102 -0.226785 -0.211096 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-1.54221 0.76222 -1.71605 -0.20577 0.82622 -0.60163 0.40245 -0.00543 0.32027 -0.28211 -0.55484 0.92207 0.11593 -0.48681 -0.38569 0.03262 0.45122 -0.24422 0.13826 -0.15293 -0.18793 -0.14400 -0.37750 -0.25342 -2.50227 1.27068 -1.20276 -1.08539 2.28268 0.20340 0.59821 -0.06431 -0.03227 -0.00501 0.03334 0.03485 0.00590 0.01023 0.08745 0.07171 0.01699 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S 1.15977 0.83030 0.88827 0.75991 1.11474 0.97326 0.83086 0.22010 -0.00575 0.28309 1.17442 0.81395 0.76275 0.40766 0.92044 0.92106 0.74517 -0.13470 -0.25822 0.20226 1.17436 0.81395 0.74995 0.57306 0.92022 0.93505 0.76426 0.04107 0.21236 0.25876 1.17443 0.81396 0.77185 0.37879 0.93690 0.86816 0.75831 0.01166 -0.07919 0.20625 1.17435 0.81402 0.74977 0.56009 0.93491 0.91856 0.76805 0.12578 0.01522 0.24474 1.17443 0.81412 0.76901 0.49693 0.88319 0.95166 0.74584 0.14849 0.16873 0.22596 1.17445 0.81407 0.76189 0.47773 0.91745 0.92957 0.74937 -0.01330 0.11957 0.24695 1.17444 0.81409 0.76313 0.45884 0.91767 0.92394 0.75874 -0.01160 0.10642 0.25694 1.17444 0.81422 0.75492 0.60535 0.93855 0.93853 0.72897 0.14034 0.19414 0.26677 1.17446 0.81421 0.75828 0.61129 0.93364 0.95722 0.70752 0.14162 0.19824 0.25090 0.51399 0.25716 0.51464 0.26228 0.51669 0.24625 0.51550 0.26961 0.51640 0.26747 0.51226 0.26693 0.51399 0.27094 0.51325 0.27395 0.50733 0.24007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C H H H H H H H H H -0.054545 0.445210 -0.443033 0.158885 -0.305485 -0.378365 -0.177741 -0.162615 -0.556222 -0.547385 0.228842 0.223074 0.237065 0.214890 0.216136 0.220812 0.215072 0.212806 0.252600 0.00000 8.16138010e-01 -4.74578211e-01 1.71694041e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0744 -1.2063 0.0436 2.4000 -52.8207 -51.9844 -64.8727 3.7937 -0.3650 -0.7015 3.7386 4.5748 -8.3134 3.7937 -0.3650 -0.7015 8.5305 2.6329 4.8370 6.8168 -7.9667 1.7261 -1.6631 2.7586 1.4698 -0.4426 -1663.0977 -404.9726 -73.9996 10.8524 4.8598 2.6601 5.7196 11.2326 11.5451 -362.1660 -375.0536 -97.8165 -0.7167 2.0681 -2.7010 0 -402.5091071 5.736E-9 1.08E-4 2.7795601,3.401285,-6.1808451,2.820513,-0.2713896,-0.5215338 C01 [X(C9H9N1)] 0.816138 -0.4745782 0.0171694 @ -0.000142159 -0.000061255 0.000016902 -0.000253212 -0.000199848 -0.000151741 0.000251254 0.000017130 0.000049339 -0.000196780 0.000077374 0.000025658 -0.000142979 0.000230107 0.000045802 0.000149826 -0.000009128 -0.000139265 -0.000045208 -0.000117509 0.000141422 0.000187275 0.000150171 -0.000031936 0.000253059 0.000039569 0.000148753 0.000199498 0.000051201 -0.000013817 0.000025620 -0.000042392 0.000027251 -0.000052035 0.000006738 -0.000009405 -0.000049595 -0.000005828 0.000078640 0.000017919 0.000026858 -0.000075935 -0.000047828 -0.000061978 -0.000010653 -0.000027949 0.000004203 -0.000058167 0.000043038 -0.000066604 -0.000069858 -0.000057424 -0.000032748 0.000011772 -0.000112323 -0.000006061 0.000015237 122.10300000000001 AuxInfo=1/0/N:9,10,7,8,5,6,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s7;s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000084121 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s7;s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9934.inp" -scrdir="/scratch/" chk=000084121-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 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 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 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 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| 0.000274 0.000110 0.005621 0.002225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.589306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.0854144385 118 276 118 35 35 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 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,8,5,6,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s7;s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.870619 0.000000 2.442781 1.419996 0.000000 1.376877 2.469319 1.420198 0.000000 2.451390 1.422520 2.421773 2.789874 0.000000 1.361979 2.442646 2.749772 2.340292 1.411548 0.000000 4.348220 1.478443 2.502278 3.813217 2.558855 3.827576 0.000000 2.451773 3.819522 2.511623 1.478970 4.268832 3.690605 5.012787 0.000000 5.300447 2.538609 3.788543 5.001998 3.084603 4.490067 1.360859 6.292268 0.000000 2.899023 4.977641 3.778660 2.511014 5.156455 4.260029 6.270387 1.359984 7.501939 0.000000 3.422710 2.184405 1.096912 2.178680 3.425876 3.846030 2.712619 2.717699 4.073470 4.076765 0.000000 3.421160 2.199873 3.432058 3.882670 1.094233 2.171735 2.828673 5.361383 2.837882 6.214879 4.359497 0.000000 2.084916 3.441837 3.845958 3.314674 2.180132 1.096594 4.731467 4.535875 5.192155 4.862505 4.941803 2.504185 0.000000 4.891064 2.184222 2.650907 4.069074 3.496506 4.626586 1.099912 5.021621 2.116290 6.355851 2.392340 3.902467 5.614089 0.000000 3.412924 4.093471 2.676190 2.191129 4.849282 4.528998 5.039645 1.098994 6.384642 2.134073 2.416144 5.934354 5.465847 4.807417 0.000000 6.346090 3.521376 4.642945 5.942163 4.177331 5.579923 2.141637 7.151530 1.094687 8.411293 4.729737 3.898829 6.284634 2.446131 7.122032 0.000000 5.270924 2.847533 4.244538 5.258877 2.853270 4.235109 2.158787 6.658977 1.096176 7.762535 4.756465 2.236245 4.733269 3.113132 6.916623 1.861723 0.000000 3.993901 5.941446 4.658123 3.506931 6.219847 5.354584 7.159272 2.146566 8.434661 1.094995 4.766416 7.288222 5.944626 7.128472 2.483630 9.297403 8.761958 0.000000 2.582268 5.146382 4.159684 2.753572 5.018258 3.892936 6.550651 2.129485 7.679032 1.095249 4.694562 6.003170 4.271899 6.808708 3.105922 8.661441 7.786214 1.882506 0.000000 C9H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,8,5,6,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:19N2C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s4;s7;s8;s3;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 3.5532863 0.7719237 0.6341580 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= 3081 NPrTT= 15813 LenC2= 2935 LenP2D= 10643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.49D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -402.372358959825 -402.426829038140 -0.054470078315 -402.497240901572 -0.070411863431 -402.499573539220 -0.002332637648 -402.508506663624 -0.008933124404 -402.509085671933 -0.000579008309 -402.509100838801 -0.000015166868 -402.509103535830 -0.000002697029 -402.509104437544 -0.000000901715 -402.509104532348 -0.000000094803 -402.509104511815 0.000000020533 -402.509104568358 -0.000000056543 -402.509104570461 -0.000000002103 -402.509104570625 -0.000000000164 -402.509104570639 -0.000000000014 -402.509104570641 -0.000000000002 -402.509104571 16 4.004189112888e+02 -1.836593247029e+03 5.825798167306e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25685484. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25679964. 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= 7021 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= 4.84D-15 1.67D-09 XBig12= 5.86D+02 1.68D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.84D-15 1.67D-09 XBig12= 1.18D+02 3.26D+00. 57 vectors produced by pass 2 Test12= 4.84D-15 1.67D-09 XBig12= 3.51D-01 8.79D-02. 57 vectors produced by pass 3 Test12= 4.84D-15 1.67D-09 XBig12= 9.30D-05 1.33D-03. 37 vectors produced by pass 4 Test12= 4.84D-15 1.67D-09 XBig12= 1.23D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 4.84D-15 1.67D-09 XBig12= 1.26D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 4.84D-15 1.67D-09 XBig12= 4.45D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.902 -2.215 101.024 0.001 0.017 41.474 392.821 -2.821 204.668 0.009 0.046 59.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT472.500S 2017-06-14T21:46:37.000+02:00 -13.99627 -9.94809 -9.93849 -9.93805 -9.92398 -9.91783 -9.91717 -9.91232 -9.90805 -9.89582 -0.86580 -0.75919 -0.72427 -0.69022 -0.66909 -0.59387 -0.57257 -0.53885 -0.49182 -0.45900 -0.44948 -0.42637 -0.40453 -0.39009 -0.37978 -0.36549 -0.36340 -0.33823 -0.32212 -0.30921 -0.30195 -0.26910 -0.22679 -0.21110 -0.20437 -0.09405 -0.06321 -0.02652 0.02777 0.08896 0.09847 0.09863 0.10452 0.11644 0.12684 0.14624 0.15930 0.16446 0.18464 0.18652 0.21135 0.21982 0.22460 0.23897 0.25408 0.26433 0.27559 0.28228 0.29453 0.29997 0.31675 0.31911 0.33057 0.33862 0.34750 0.36106 0.36951 0.37924 0.38370 0.38704 0.39136 0.39962 0.43933 0.45829 0.45862 0.46568 0.48701 0.49520 0.51519 0.54447 0.56566 0.58656 0.60376 0.63852 0.65156 0.67572 0.71298 0.72849 0.81994 0.85364 0.87718 0.91516 0.93040 0.94545 0.96473 0.98057 1.00587 1.05760 1.10253 1.13993 1.15514 1.20411 1.23654 1.30786 1.32424 1.35541 1.39423 1.46559 22.28300 22.46215 22.49363 22.52934 22.58137 22.67568 22.68849 22.70579 22.75721 31.53903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C H H H H H H H H H -0.054570 0.445203 -0.443006 0.158916 -0.305519 -0.378378 -0.177749 -0.162612 -0.556215 -0.547386 0.228842 0.223083 0.237067 0.214896 0.216141 0.220810 0.215069 0.212807 0.252602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.054570 0.445203 -0.214164 0.158916 -0.082436 -0.141311 0.037147 0.053529 -0.120337 -0.081977 0.00000 -8.12673075e-01 -4.80768761e-01 -2.82342350e-04 1.92901921e+02 -2.21539292e+00 1.01024306e+02 1.36729266e-03 1.65627257e-02 4.14740510e+01 -6.1304 -5.0914 0.0002 0.0004 0.0009 4.7509 56.4994 102.8817 168.6377 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 56.4885 102.8786 168.6376 199.9832 216.1075 258.3486 368.4888 424.2401 472.2431 483.7126 568.9790 598.8665 631.2463 738.0783 743.6869 773.2754 853.5177 884.8874 918.3536 945.9720 961.1286 966.8763 972.8124 998.9612 1008.9576 1027.7388 1030.6059 1117.3335 1178.4117 1264.2637 1286.2492 1300.3349 1307.3282 1326.5812 1362.0827 1415.8472 1442.3028 1459.2576 1545.6002 1581.8258 1641.5399 1649.5460 3094.1194 3097.5988 3106.9344 3113.4760 3123.9491 3127.2213 3160.7440 3208.0518 3220.0588 2.7204 2.7514 3.3777 2.7684 2.2520 3.1433 4.0416 2.4523 5.8573 2.0313 3.0964 3.2598 1.7565 1.8939 4.4702 2.6011 1.4853 3.9515 1.6299 1.3387 5.3543 1.4095 1.4247 1.0922 1.1632 1.6573 1.5350 1.4684 1.4185 2.7014 2.1933 1.5578 1.7855 1.9201 1.9371 1.2947 1.3505 2.3976 6.6824 5.0749 4.8017 4.5223 1.0759 1.0662 1.0767 1.0853 1.0894 1.0911 1.0957 1.1142 1.1159 0.0051 0.0172 0.0566 0.0652 0.0620 0.1236 0.3233 0.2600 0.7696 0.2800 0.5906 0.6888 0.4124 0.6079 1.4566 0.9164 0.6375 1.8230 0.8099 0.7058 2.9142 0.7764 0.7944 0.6421 0.6977 1.0314 0.9606 1.0801 1.1606 2.5440 2.1379 1.5519 1.7980 1.9908 2.1174 1.5291 1.6552 3.0081 9.4054 7.4817 7.6233 7.2501 6.0687 6.0275 6.1235 6.1986 6.2639 6.2869 6.4497 6.7563 6.8173 0.0060 1.4046 0.4706 1.8121 0.7571 1.8662 0.0068 16.3922 5.1157 1.2818 2.1934 1.9359 5.6428 2.9549 1.3597 0.0006 28.4666 9.1170 22.5888 85.0653 3.7807 0.7665 43.2150 36.4857 32.7714 7.3748 9.3078 1.9290 1.2300 6.6985 6.4206 0.9411 4.1010 0.4290 17.1088 23.5922 0.3359 22.0749 44.5424 110.7315 1.1264 3.7512 16.2777 6.3940 5.7847 16.3784 32.1236 4.5208 16.7460 20.1789 12.4730 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.28 0.00 0.00 -0.17 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.44 0.00 0.00 0.07 0.00 0.00 -0.25 0.00 0.00 -0.66 0.00 0.00 -0.21 0.00 0.00 -0.26 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.24 0.00 0.00 0.12 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 0.00 0.41 0.00 0.00 -0.05 0.00 0.00 0.33 0.00 0.00 -0.26 0.00 0.00 -0.53 0.01 0.11 0.00 -0.01 0.10 0.00 0.00 0.13 0.00 0.00 0.11 0.00 -0.02 0.10 0.00 -0.01 0.10 0.00 0.08 -0.04 0.00 -0.08 -0.03 0.00 -0.01 -0.24 0.00 0.02 -0.26 0.00 0.01 0.13 0.00 -0.02 0.10 0.00 -0.01 0.10 0.00 0.23 -0.02 0.00 -0.26 -0.01 0.00 0.10 -0.39 0.00 -0.18 -0.27 0.00 -0.10 -0.45 0.00 0.26 -0.28 0.00 0.00 0.00 0.22 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.44 0.00 0.00 0.08 0.00 0.00 0.37 0.00 0.00 -0.48 0.00 0.00 0.22 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.00 0.33 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.23 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.34 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.43 0.00 0.00 -0.46 0.00 0.00 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