Gaussian 09 GINC-KIMIK2097 CBGUSER 000007248 EM64L-G09RevD.01 14-Apr-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 110.09230000000001 0 1 AuxInfo=1/0/N:9,8,5,7,4,3,2,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1705.inp" -scrdir="/scratch/" chk=000007248.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 6 19 20 3 4 8 5 9 6 10 7 11 7 12 13 14 15 16 17 18 1.4102 1.0113 1.0113 1.3949 1.3949 1.4935 1.3948 1.4934 1.3948 1.0877 1.3949 1.0868 1.3949 1.0871 1.0957 1.0949 1.0948 1.0948 1.0956 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 6 19 3 3 4 2 2 5 2 2 6 3 3 7 1 1 4 5 5 6 2 2 2 13 13 14 3 3 3 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 20 20 4 8 8 5 9 9 6 10 10 7 11 11 4 7 7 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 120.0533 120.0345 119.9121 120.0031 120.9463 119.0506 119.9928 120.9734 119.0338 120.001 120.2563 119.7426 120.004 120.9554 119.0405 120.0096 119.9906 119.9998 119.9992 119.3126 120.6882 111.7694 110.6306 110.6278 107.1242 107.1211 109.4337 110.6404 111.7382 110.6285 107.1289 109.4391 107.1324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 3 3 11 11 1 1 4 4 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 7 4 7 4 7 5 9 5 9 6 10 6 10 13 14 15 13 14 15 7 11 7 11 16 17 18 16 17 18 1 7 1 7 6 12 6 12 5 12 5 12 0.0459 -179.9637 179.9637 -0.0459 0.0 179.9821 -179.9955 -0.0134 -0.0095 180.0 179.9861 -0.0044 -179.9895 -60.706 60.7328 0.0149 119.2984 -119.2628 0.0 180.0 -179.9824 0.0176 60.7108 179.9862 -60.7418 -119.3069 -0.0315 119.2404 -179.9906 0.019 -0.0001 -179.9905 0.0095 180.0 -179.9905 0.0 179.9906 0.0002 -0.019 179.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2857 LenP2D= 10432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.63D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00852 0.00853 0.01557 0.01557 0.01607 0.01646 0.01971 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.06821 0.07164 0.07169 0.07213 0.14835 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16066 0.16572 0.21811 0.22939 0.24174 0.24968 0.25001 0.25261 0.32882 0.33643 0.34157 0.34226 0.34249 0.34256 0.34260 0.34663 0.35128 0.35174 0.35363 0.41636 0.42553 0.42842 0.45580 0.45765 0.45806 0.46483 0.46727 0.48831 RFO step: Lambda=-1.13331009D-05 EMin= 8.52252088D-03 1 2 3 0.00126611 0.00000152 0.00000000 0.00000177 0.00000139 0.00000139 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 A33 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 2.64855 1.91811 1.91806 2.69923 2.67226 2.87203 2.67744 2.87378 2.69017 2.07542 2.66559 2.07352 2.68661 2.07350 2.08667 2.09247 2.09248 2.09370 2.08705 2.09371 2.10806 2.10451 2.07061 2.09146 2.10322 2.08850 2.06223 2.11598 2.10498 2.12250 2.07933 2.08136 2.13236 2.07622 2.07461 2.10635 2.10920 2.06763 2.09019 2.09718 2.09581 1.94453 1.94622 1.94621 1.88034 1.88034 1.86234 1.95390 1.93530 1.95386 1.87684 1.86289 1.87683 0.00050 -3.14115 3.14116 -0.00050 -0.00002 3.14152 -3.14159 -0.00005 0.00000 3.14156 3.14157 -0.00005 -3.14142 -1.03977 1.04013 0.00019 2.10184 -2.10144 0.00002 -3.14156 -3.14151 0.00009 1.04521 3.14128 -1.04587 -2.09644 -0.00037 2.09566 3.14155 0.00001 -0.00001 -3.14154 -0.00001 -3.14157 3.14157 0.00002 -3.14154 0.00001 -0.00001 3.14155 -0.00090 0.00000 0.00007 0.00014 -0.00085 -0.00018 -0.00050 -0.00063 0.00011 -0.00001 -0.00055 0.00006 -0.00014 -0.00009 -0.00037 0.00002 0.00002 -0.00001 -0.00030 -0.00001 0.00019 0.00029 -0.00048 0.00006 -0.00022 0.00016 -0.00039 0.00009 0.00031 0.00035 -0.00011 -0.00023 0.00039 -0.00031 -0.00008 0.00021 0.00028 -0.00049 0.00009 0.00011 -0.00020 -0.00001 0.00001 0.00001 0.00008 0.00008 -0.00016 0.00007 -0.00002 0.00007 0.00003 -0.00019 0.00003 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 0.00010 -0.00010 0.00000 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00236 0.00016 0.00014 0.00071 -0.00155 -0.00086 -0.00101 -0.00179 0.00001 0.00055 -0.00128 0.00064 0.00080 0.00006 0.00024 0.00040 0.00041 0.00039 0.00038 0.00039 0.00075 0.00038 -0.00113 0.00038 -0.00002 -0.00036 -0.00056 0.00037 0.00019 0.00015 -0.00043 0.00028 0.00051 -0.00098 0.00047 -0.00027 0.00088 -0.00061 0.00012 0.00005 -0.00017 -0.00019 -0.00068 -0.00068 0.00149 0.00149 -0.00133 -0.00059 -0.00075 -0.00058 0.00153 -0.00098 0.00153 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00130 -0.00132 -0.00001 0.00130 -0.00132 0.00000 0.00000 -0.00002 -0.00002 -0.00104 0.00000 0.00105 -0.00102 0.00002 0.00107 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00058 -0.00012 0.00011 0.00004 -0.00075 0.00025 -0.00032 -0.00059 0.00053 -0.00040 -0.00026 -0.00025 -0.00080 -0.00026 -0.00143 -0.00016 -0.00017 -0.00024 -0.00133 -0.00024 0.00089 0.00188 -0.00277 -0.00012 -0.00104 0.00116 -0.00171 0.00020 0.00151 0.00189 -0.00021 -0.00168 0.00168 -0.00116 -0.00052 0.00131 0.00070 -0.00201 0.00027 0.00097 -0.00124 0.00063 0.00040 0.00040 -0.00010 -0.00010 -0.00132 0.00089 0.00081 0.00091 -0.00063 -0.00154 -0.00063 -0.00013 -0.00011 0.00011 0.00013 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00052 -0.00063 -0.00005 0.00052 -0.00062 -0.00002 -0.00003 -0.00002 -0.00003 -0.00030 0.00006 0.00043 -0.00030 0.00006 0.00043 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00294 0.00005 0.00024 0.00074 -0.00230 -0.00060 -0.00132 -0.00238 0.00054 0.00014 -0.00154 0.00039 0.00000 -0.00020 -0.00119 0.00024 0.00024 0.00015 -0.00094 0.00015 0.00165 0.00226 -0.00391 0.00026 -0.00106 0.00080 -0.00227 0.00057 0.00170 0.00205 -0.00065 -0.00140 0.00219 -0.00214 -0.00005 0.00104 0.00157 -0.00262 0.00039 0.00103 -0.00142 0.00044 -0.00029 -0.00028 0.00139 0.00139 -0.00266 0.00030 0.00006 0.00033 0.00090 -0.00253 0.00091 -0.00016 -0.00014 0.00014 0.00016 0.00002 0.00003 0.00002 0.00004 0.00000 0.00002 0.00000 0.00002 -0.00006 0.00181 -0.00194 -0.00006 0.00182 -0.00194 -0.00002 -0.00003 -0.00004 -0.00005 -0.00134 0.00006 0.00147 -0.00132 0.00007 0.00149 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 2.64562 1.91816 1.91831 2.69997 2.66995 2.87143 2.67612 2.87140 2.69071 2.07556 2.66404 2.07390 2.68661 2.07330 2.08548 2.09271 2.09272 2.09385 2.08611 2.09386 2.10971 2.10677 2.06670 2.09172 2.10216 2.08930 2.05996 2.11655 2.10667 2.12455 2.07868 2.07996 2.13455 2.07408 2.07456 2.10740 2.11078 2.06501 2.09058 2.09821 2.09440 1.94497 1.94593 1.94592 1.88173 1.88173 1.85967 1.95420 1.93536 1.95419 1.87774 1.86036 1.87774 0.00034 -3.14129 3.14130 -0.00034 0.00000 3.14155 -3.14157 -0.00002 0.00000 3.14158 3.14157 -0.00004 -3.14148 -1.03796 1.03819 0.00014 2.10366 -2.10338 0.00000 -3.14159 -3.14155 0.00004 1.04388 3.14134 -1.04440 -2.09776 -0.00029 2.09715 3.14155 0.00000 -0.00003 -3.14158 0.00000 -3.14158 3.14159 0.00001 -3.14155 0.00003 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000896 0.000220 0.004282 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039067e-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 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 6 19 20 3 4 8 5 9 6 10 7 11 7 12 13 14 15 16 17 18 1.4016 1.015 1.015 1.4284 1.4141 1.5198 1.4168 1.5207 1.4236 1.0983 1.4106 1.0973 1.4217 1.0973 1.1042 1.1073 1.1073 1.1079 1.1044 1.1079 -DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 6 19 3 3 4 2 2 5 2 2 6 3 3 7 1 1 4 5 5 6 2 2 2 13 13 14 3 3 3 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 20 20 4 8 8 5 9 9 6 10 10 7 11 11 4 7 7 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 120.7831 120.5798 118.6372 119.8318 120.5058 119.6624 118.157 121.2367 120.6063 121.6104 119.1366 119.2529 122.175 118.9587 118.8663 120.6852 120.8484 118.4663 119.7593 120.1596 120.0811 111.4134 111.5102 111.5094 107.7357 107.7356 106.7041 111.9504 110.8844 111.9481 107.5349 106.7357 107.5344 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 19 19 20 20 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 3 3 11 11 1 1 4 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 4 7 4 7 5 9 5 9 6 10 6 10 13 14 15 13 14 15 7 11 7 11 16 17 18 16 17 18 1 7 1 7 6 12 6 12 5 12 5 0.0288 -179.9747 179.9749 -0.0286 -0.001 179.9958 -179.9998 -0.003 0.0 179.998 179.9988 -0.0031 -179.9901 -59.5744 59.595 0.0111 120.4268 -120.4038 0.0013 -179.9981 -179.9955 0.0051 59.8862 179.9821 -59.9241 -120.1171 -0.0212 120.0726 179.9974 0.0008 -0.0007 -179.9972 -0.0005 -179.9984 179.9989 0.001 -179.9971 0.0008 -0.0006 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,8,5,7,4,3,2,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.704952 0.000000 4.199970 1.394902 0.000000 2.429258 1.394896 2.416073 0.000000 3.704871 2.415890 1.394829 2.789679 0.000000 1.410155 2.415925 2.789814 1.394760 2.416001 0.000000 2.429123 2.789661 2.416021 2.415890 1.394896 1.394873 0.000000 4.918503 1.493476 2.513718 2.489854 3.791472 3.775691 4.283003 0.000000 5.693259 2.514029 1.493448 3.791809 2.489558 4.283123 3.775622 2.931485 0.000000 2.654119 2.158194 3.403516 1.087701 3.877372 2.152606 3.399891 2.693152 4.669968 0.000000 4.571396 3.407112 2.164720 3.876330 1.086761 3.394291 2.144417 4.675782 2.704591 4.963996 0.000000 2.669974 3.876681 3.396466 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-0.17011 0.31734 0.76300 0.63413 -1.62531 1.67911 -0.03058 -1.54123 -0.31996 -0.11882 0.55374 0.00128 -0.51758 -0.49284 0.00940 0.46409 0.44442 -0.00128 0.20493 0.11297 -0.20481 0.02370 -0.04750 0.42210 -0.42612 -0.02299 0.02747 -0.02857 0.00434 -0.01562 0.02227 0.00029 0.00687 -0.02594 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 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 18 H 1S 2S 19 H 1S 2S 20 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 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15902 0.83143 0.80860 0.75502 0.94396 0.97389 1.23851 0.20328 0.21205 0.59025 1.17435 0.81390 0.75781 0.35721 0.92116 0.91860 0.76943 -0.11081 -0.18744 0.20050 1.17428 0.81396 0.75125 0.35617 0.90298 0.91899 0.80806 -0.07134 -0.20407 0.21157 1.17425 0.81404 0.74378 0.52586 0.92301 0.91838 0.82584 0.22321 0.22367 0.27972 1.17437 0.81402 0.75421 0.51747 0.92593 0.93883 0.76393 0.10102 0.18788 0.25533 1.17441 0.81406 0.77060 0.27819 0.83316 0.95645 0.78810 -0.07454 -0.26994 0.17839 1.17427 0.81412 0.74396 0.52348 0.93069 0.90931 0.82104 0.18414 0.08598 0.27152 1.17415 0.81427 0.72524 0.71695 0.92232 0.90543 0.92653 0.20662 0.19893 0.22896 1.17416 0.81428 0.72476 0.71534 0.89690 0.93063 0.92413 0.16469 0.24681 0.22842 0.52119 0.24993 0.52230 0.24391 0.52025 0.25999 0.51613 0.25624 0.51316 0.26142 0.51318 0.26138 0.51430 0.26564 0.51621 0.25547 0.51425 0.26572 0.49887 0.20357 0.49866 0.20400 1.1983 -0.6043 -0.0032 1.3420 -43.3326 -48.7126 -59.0769 -0.7892 -0.0103 0.0018 7.0415 1.6614 -8.7029 -0.7892 -0.0103 0.0018 51.6552 4.0342 0.0066 12.6267 -0.7396 -0.0329 -3.7183 -0.2187 0.0011 0.0053 -945.3993 -504.8381 -77.1554 -5.6698 -0.1476 -21.1226 0.0066 0.0151 0.0003 -243.7437 -205.3697 -112.3988 0.0187 -0.0096 3.3223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,8,5,7,4,3,2,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.755078 0.000000 4.272459 1.428371 0.000000 2.455061 1.414097 2.459571 0.000000 3.736678 2.440835 1.416841 2.800504 0.000000 1.401554 2.477197 2.870927 1.423575 2.449835 0.000000 2.455407 2.842765 2.475000 2.444813 1.410567 1.421691 0.000000 4.991047 1.519814 2.560086 2.537065 3.843764 3.859815 4.362418 0.000000 5.793104 2.570168 1.520739 3.861951 2.552274 4.391551 3.862757 2.988497 0.000000 2.686889 2.172143 3.450399 1.098265 3.898762 2.181920 3.440031 2.725041 4.740028 0.000000 4.616978 3.435312 2.171833 3.897747 1.097257 3.437967 2.165198 4.727718 2.744628 4.996010 0.000000 2.702279 3.939956 3.462964 3.444944 2.179188 2.188364 1.097250 5.459653 4.731219 4.354409 2.491586 0.000000 4.945447 2.180492 3.480458 2.630454 4.621267 4.053198 4.864359 1.104220 4.082178 2.349103 5.596435 5.942278 0.000000 5.679471 2.184040 2.884260 3.278310 4.213022 4.518254 4.883880 1.107289 2.951929 3.500655 4.981075 5.960452 1.786147 0.000000 5.679315 2.184032 2.884385 3.278170 4.213097 4.518135 4.883853 1.107293 2.952156 3.500459 4.981208 5.960434 1.786149 1.776799 0.000000 6.296294 2.906392 2.190848 4.238263 3.294897 4.918938 4.524496 2.965796 1.107939 5.000293 3.519988 5.418769 4.031453 2.519034 3.083136 0.000000 6.263134 3.482332 2.174820 4.634343 2.642479 4.886018 4.052169 4.080209 1.104419 5.605520 2.368862 4.723218 5.165375 4.018135 4.018512 1.784544 0.000000 6.296191 2.906605 2.190822 4.238354 3.294620 4.918832 4.524239 2.966317 1.107944 5.000486 3.519595 5.418440 4.032025 3.083519 2.519772 1.778208 1.784542 0.000000 1.015023 4.078707 4.867113 2.670840 4.555631 2.109686 3.376617 5.087320 6.371583 2.469026 5.507698 3.713959 4.818102 5.807066 5.806746 6.798727 6.961983 6.798599 0.000000 1.014996 4.579105 4.871414 3.375620 4.069825 2.107605 2.669532 5.904385 6.370639 3.698636 4.777190 2.484564 5.929545 6.562478 6.562231 6.927930 6.696302 6.927646 1.745852 0.000000 2.9016595 1.2686292 0.8926329 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2853 LenP2D= 10375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.19D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.484544764189 -365.562967803245 -0.078423039056 -365.697915521494 -0.134947718249 -365.697073820492 0.000841701002 -365.704789106236 -0.007715285744 -365.704931626489 -0.000142520253 -365.704935113007 -0.000003486518 -365.704935769034 -0.000000656027 -365.704963415378 -0.000027646344 -365.704963535891 -0.000000120513 -365.704963541594 -0.000000005703 -365.704963620114 -0.000000078520 -365.704963622473 -0.000000002359 -365.704963622506 -0.000000000033 -365.704963622508 -0.000000000002 -365.704963622508 0.000000000000 -365.704963623 16 3.642790001796e+02 -1.702621389230e+03 5.462594621665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21054939. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71435919e-01 -2.37737666e-01 -1.24525325e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008755679 0.002096680 0.000000226 0.004671552 -0.015388841 0.000011920 -0.013638780 0.016848622 -0.000010765 -0.002498186 -0.007271255 -0.000013034 0.009027572 0.002087184 0.000013348 0.034832963 -0.006897734 0.000017488 0.001885844 0.017860997 -0.000014495 -0.001344007 -0.006635825 0.000027450 -0.005676996 0.003479608 -0.000047988 0.001226413 -0.006196070 -0.000000322 -0.003639401 0.005293331 0.000000956 0.006184415 0.003694954 -0.000000395 0.002969384 -0.004456302 0.000004524 -0.008235695 -0.000228086 0.003535922 -0.008258940 -0.000224233 -0.003568952 -0.007868053 -0.003942194 0.003830945 0.000215908 0.005288400 -0.000003617 -0.007842519 -0.003906112 -0.003782813 0.003075798 -0.002174520 -0.000000260 0.003668408 0.000671395 -0.000000139 0.034832963 0.007292283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -365.711168064408 -365.711206485118 -0.000038420710 -365.711201925201 0.000004559917 -365.711208802305 -0.000006877105 -365.711209004147 -0.000000201842 -365.711209025346 -0.000000021199 -365.711209029945 -0.000000004599 -365.711209030074 -0.000000000129 -365.711209030134 -0.000000000060 -365.711209030139 -0.000000000005 -365.711209030 10 3.637180366836e+02 -1.689215884539e+03 5.398911958488e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21053278. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 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 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 -13.996055 -9.936013 -9.898660 -9.888118 -9.886775 -9.883907 -9.883170 -9.882270 -9.879169 -0.826801 -0.753520 -0.681652 -0.670556 -0.616231 -0.591358 -0.531619 -0.511870 -0.464011 -0.448011 -0.400552 -0.395062 -0.372022 -0.364790 -0.349238 -0.341288 -0.329252 -0.323258 -0.317624 -0.292191 -0.280361 -0.245146 -0.201910 -0.155542 -0.017750 -0.000096 0.065238 0.095619 0.107247 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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 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 18 H 1S 2S 19 H 1S 2S 20 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 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15902 0.83144 0.80892 0.75450 0.94649 0.97453 1.23507 0.19865 0.21719 0.58235 1.17442 0.81396 0.75619 0.40334 0.90723 0.90368 0.76026 -0.11439 -0.18915 0.20577 1.17435 0.81402 0.74884 0.40296 0.88765 0.90254 0.80105 -0.07520 -0.19224 0.21741 1.17431 0.81409 0.74251 0.54414 0.90852 0.90738 0.82274 0.21350 0.21059 0.28979 1.17441 0.81406 0.75391 0.53009 0.91555 0.92990 0.76000 0.08365 0.17581 0.26151 1.17444 0.81411 0.76881 0.30462 0.83010 0.94506 0.78063 -0.07126 -0.25381 0.18342 1.17431 0.81417 0.74301 0.53745 0.92007 0.89638 0.81927 0.17712 0.08341 0.27907 1.17420 0.81430 0.72319 0.73402 0.91241 0.89658 0.91901 0.21148 0.20004 0.23126 1.17421 0.81431 0.72268 0.73057 0.88344 0.92437 0.91683 0.16923 0.24777 0.23170 0.51660 0.26578 0.51779 0.26064 0.51553 0.27158 0.51233 0.26321 0.50839 0.26787 0.50839 0.26787 0.50913 0.27126 0.51213 0.26305 0.50912 0.27125 0.49659 0.20260 0.49659 0.20303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C H H H H H H H H H H H -0.708153 0.378703 0.318599 -0.627550 -0.398885 0.523876 -0.444247 -0.816483 -0.815118 0.217624 0.221561 0.212889 0.224455 0.223737 0.223740 0.219615 0.224820 0.219630 0.300808 0.300379 0.00000 5.35748733e-01 -2.61069281e-01 -6.18772136e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3617 -0.6636 -0.0016 1.5148 -41.7461 -48.9261 -59.7241 -0.8486 -0.0059 0.0010 8.3860 1.2060 -9.5920 -0.8486 -0.0059 0.0010 53.1962 3.3896 0.0228 12.3163 -1.7388 -0.0155 -3.7740 -0.3703 0.0068 0.0032 -956.1899 -519.3444 -78.6377 -7.0404 -0.0814 -21.9886 0.0048 0.0096 0.0026 -250.9985 -213.5882 -115.9322 0.0103 -0.0058 2.9712 0 -365.711209 7.117E-9 4.903E-4 6.2347853,0.8966466,-7.1314319,-0.6309054,-0.0043507,0.0007356 C01 [X(C8H11N1)] 0.5357487 -0.2610693 -0.0006188 @ -0.001541782 0.000326816 -0.000006098 0.001033612 -0.000639752 -0.000000423 -0.000913535 0.001002020 -0.000000888 -0.001257145 0.000621243 0.000001508 0.000646148 -0.001044500 0.000001189 0.001623907 -0.000232171 0.000002353 -0.000881351 0.000204479 0.000000839 0.000466868 -0.000334101 -0.000001673 0.000718834 0.000285260 -0.000000677 0.000045973 0.000022326 -0.000000873 -0.000113284 0.000024140 -0.000000858 0.000057872 -0.000170181 -0.000000589 -0.000132541 0.000352255 -0.000000410 -0.000153914 0.000100812 -0.000088501 -0.000154123 0.000101072 0.000089887 -0.000092119 -0.000092227 -0.000107917 0.000070647 -0.000290702 -0.000000323 -0.000093548 -0.000092782 0.000109111 0.000331116 0.000096600 0.000002181 0.000338365 -0.000240605 0.000002162 110.09230000000001 AuxInfo=1/0/N:9,8,5,7,4,3,2,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000007248 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:9,8,5,7,4,3,2,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23103.inp" -scrdir="/scratch/" chk=000007248-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 000007248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001626 0.000490 0.004368 0.001659 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.103017e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 419.8954273033 112 260 112 33 33 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,8,5,7,4,3,2,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.755079 0.000000 4.272459 1.428371 0.000000 2.455060 1.414098 2.459572 0.000000 3.736679 2.440836 1.416841 2.800505 0.000000 1.401554 2.477198 2.870926 1.423575 2.449835 0.000000 2.455407 2.842765 2.475000 2.444814 1.410567 1.421692 0.000000 4.991047 1.519813 2.560086 2.537066 3.843765 3.859815 4.362418 0.000000 5.793103 2.570167 1.520739 3.861951 2.552274 4.391550 3.862756 2.988497 0.000000 2.686889 2.172142 3.450398 1.098264 3.898762 2.181919 3.440031 2.725040 4.740027 0.000000 4.616978 3.435313 2.171833 3.897748 1.097257 3.437968 2.165199 4.727718 2.744628 4.996010 0.000000 2.702280 3.939957 3.462965 3.444945 2.179189 2.188365 1.097250 5.459653 4.731219 4.354410 2.491586 0.000000 4.945447 2.180491 3.480457 2.630453 4.621268 4.053198 4.864359 1.104220 4.082178 2.349102 5.596436 5.942278 0.000000 5.679470 2.184039 2.884260 3.278310 4.213023 4.518254 4.883880 1.107288 2.951929 3.500654 4.981075 5.960452 1.786146 0.000000 5.679315 2.184032 2.884384 3.278170 4.213098 4.518134 4.883853 1.107292 2.952156 3.500458 4.981207 5.960434 1.786148 1.776798 0.000000 6.296294 2.906392 2.190848 4.238264 3.294898 4.918938 4.524496 2.965796 1.107939 5.000293 3.519988 5.418770 4.031454 2.519034 3.083136 0.000000 6.263134 3.482332 2.174820 4.634344 2.642479 4.886017 4.052169 4.080210 1.104419 5.605519 2.368862 4.723218 5.165375 4.018136 4.018512 1.784544 0.000000 6.296192 2.906605 2.190822 4.238355 3.294620 4.918832 4.524240 2.966317 1.107944 5.000486 3.519595 5.418440 4.032025 3.083519 2.519772 1.778208 1.784542 0.000000 1.015023 4.078707 4.867114 2.670840 4.555632 2.109687 3.376618 5.087320 6.371583 2.469026 5.507699 3.713960 4.818102 5.807066 5.806746 6.798728 6.961984 6.798599 0.000000 1.014996 4.579105 4.871414 3.375620 4.069826 2.107606 2.669533 5.904384 6.370638 3.698635 4.777191 2.484564 5.929545 6.562478 6.562231 6.927931 6.696302 6.927646 1.745852 0.000000 C8H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,8,5,7,4,3,2,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5s6;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.9016588 1.2686293 0.8926329 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= 2926 NPrTT= 14757 LenC2= 2853 LenP2D= 10375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.19D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -365.506837817023 -365.578520132678 -0.071682315655 -365.704081015676 -0.125560882997 -365.702288489747 0.001792525929 -365.711009237067 -0.008720747321 -365.711172985207 -0.000163748139 -365.711176272673 -0.000003287466 -365.711177597498 -0.000001324825 -365.711207967604 -0.000030370106 -365.711208028356 -0.000000060752 -365.711208089686 -0.000000061330 -365.711208129548 -0.000000039862 -365.711208135093 -0.000000005545 -365.711208135129 -0.000000000036 -365.711208135136 -0.000000000007 -365.711208135144 -0.000000000008 -365.711208135 16 3.637180411353e+02 -1.689215858990e+03 5.398911824167e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21053242. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21051557. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.14D-15 1.59D-09 XBig12= 2.69D+02 1.20D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.14D-15 1.59D-09 XBig12= 6.78D+01 1.46D+00. 60 vectors produced by pass 2 Test12= 4.14D-15 1.59D-09 XBig12= 2.26D-01 5.91D-02. 60 vectors produced by pass 3 Test12= 4.14D-15 1.59D-09 XBig12= 6.57D-05 9.27D-04. 31 vectors produced by pass 4 Test12= 4.14D-15 1.59D-09 XBig12= 4.47D-09 7.59D-06. 3 vectors produced by pass 5 Test12= 4.14D-15 1.59D-09 XBig12= 4.32D-13 8.42D-08. 2 vectors produced by pass 6 Test12= 4.14D-15 1.59D-09 XBig12= 5.75D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 276 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.754 0.969 100.455 0.001 0.000 48.690 242.030 4.912 192.671 0.000 -0.001 73.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT481.300S 2017-04-14T22:52:00.000+02:00 -13.99605 -9.93601 -9.89866 -9.88812 -9.88677 -9.88391 -9.88317 -9.88227 -9.87917 -0.82680 -0.75352 -0.68165 -0.67056 -0.61623 -0.59136 -0.53162 -0.51187 -0.46401 -0.44801 -0.40055 -0.39506 -0.37202 -0.36479 -0.34924 -0.34129 -0.32925 -0.32326 -0.31762 -0.29219 -0.28036 -0.24515 -0.20191 -0.15554 -0.01775 -0.00010 0.06524 0.09562 0.10725 0.11249 0.11832 0.12688 0.14740 0.15604 0.15748 0.15913 0.17719 0.18435 0.19143 0.20965 0.22385 0.23096 0.25273 0.25910 0.28540 0.29387 0.31017 0.31207 0.31561 0.35352 0.36102 0.37762 0.37871 0.39255 0.39832 0.40124 0.41284 0.42282 0.43181 0.43404 0.45460 0.46335 0.47800 0.50196 0.53684 0.54960 0.56755 0.58659 0.64885 0.66113 0.69068 0.71848 0.75861 0.79713 0.84924 0.87656 0.91735 0.95345 0.96233 0.98850 1.01565 1.03133 1.06050 1.09392 1.11161 1.14929 1.15925 1.17834 1.20754 1.23076 1.30448 1.37318 1.41820 1.46354 22.30705 22.55026 22.60072 22.63851 22.65674 22.69781 22.71488 22.81228 31.50374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C H H H H H H H H H H H -0.708154 0.378704 0.318601 -0.627551 -0.398886 0.523877 -0.444247 -0.816481 -0.815119 0.217625 0.221561 0.212888 0.224454 0.223737 0.223740 0.219615 0.224820 0.219629 0.300808 0.300379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.106966 0.378704 0.318601 -0.409926 -0.177325 0.523877 -0.231359 -0.144550 -0.151055 0.00000 5.36002112e-01 2.60547440e-01 6.19853328e-04 1.29753651e+02 9.69417400e-01 1.00454954e+02 5.93644266e-04 -1.75746960e-04 4.86904374e+01 0.0006 0.0008 0.0009 13.1261 21.6973 25.2887 120.7714 137.9779 164.4171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 120.7609 137.9520 164.3744 216.2849 289.6649 300.8815 302.7541 327.1823 358.1531 438.3928 448.5267 473.3854 548.4959 581.7638 719.4825 726.3818 740.0625 808.8668 861.4882 931.8047 932.1889 982.9468 1002.0261 1028.0421 1048.8015 1051.3671 1123.3408 1177.1125 1224.7505 1277.5783 1327.4359 1377.7338 1391.9201 1404.5985 1435.1159 1462.7189 1476.6349 1476.7382 1479.8256 1510.4860 1587.5138 1631.6218 1640.5014 2958.9058 2967.4337 3028.9719 3042.1670 3070.0011 3075.4861 3105.6511 3108.0858 3133.4502 3571.0543 3713.9888 1.4081 1.6824 1.1894 2.1981 2.5565 2.7107 1.2198 3.7030 1.0375 3.5479 2.6457 3.4332 4.6497 2.9482 2.3856 5.5665 3.9718 1.4350 1.5598 1.3449 2.6174 1.6550 1.4184 1.4283 1.4256 1.6206 1.9144 1.6399 1.9148 1.5444 2.9778 5.3749 1.2486 1.2656 2.2309 1.0470 1.3118 1.0474 1.1751 2.8584 6.4291 1.6993 2.3173 1.0374 1.0371 1.0973 1.0970 1.0979 1.0982 1.0908 1.0868 1.0968 1.0444 1.1042 0.0121 0.0189 0.0189 0.0606 0.1264 0.1446 0.0659 0.2335 0.0784 0.4017 0.3136 0.4533 0.8242 0.5879 0.7276 1.7305 1.2817 0.5532 0.6821 0.6880 1.3401 0.9421 0.8391 0.8894 0.9239 1.0554 1.4234 1.3387 1.6922 1.4852 3.0915 6.0110 1.4253 1.4711 2.7071 1.3199 1.6853 1.3458 1.5161 3.8425 9.5463 2.6654 3.6744 5.3512 5.3807 5.9317 5.9816 6.0968 6.1202 6.1986 6.1856 6.3448 7.8472 8.9741 1.0891 4.5946 1.0146 8.8740 0.7003 2.9133 261.3712 59.3310 0.0250 0.6703 5.1320 0.6535 0.5471 3.7421 3.2598 1.7620 1.1578 39.2163 30.2179 0.8767 0.4239 0.0112 15.8347 16.1205 4.7639 0.4179 14.7987 4.7248 10.8400 9.6830 38.6335 7.0102 6.7588 11.3303 8.1236 0.0123 18.6836 28.6564 0.3110 103.1052 20.5605 4.5085 277.3454 62.6174 35.9035 38.2290 16.5679 33.6269 15.4940 25.1119 25.4767 28.5878 55.5862 18.1408 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.16 -0.19 -0.12 0.23 0.19 0.12 0.23 0.19 -0.35 -0.40 0.00 0.00 0.27 -0.19 0.35 -0.40 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.42 -0.29 -0.22 0.22 0.29 0.22 0.22 -0.04 -0.23 0.04 0.00 0.00 0.41 0.04 0.23 0.04 0.00 0.00 0.23 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 0.28 0.29 0.16 -0.28 -0.29 -0.16 -0.28 0.08 -0.34 -0.16 0.00 0.00 0.45 -0.08 0.34 -0.16 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 -0.60 -0.09 -0.34 -0.08 0.09 0.34 -0.08 0.01 0.11 0.03 0.00 0.00 -0.15 -0.01 -0.11 0.03 0.00 0.00 -0.07 0.00 0.00 -0.28 -0.06 0.11 0.00 -0.03 -0.01 0.00 -0.05 -0.02 0.00 -0.03 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