Gaussian 09 GINC-KIMIK2160 CBGUSER 000153586 EM64L-G09RevD.01 1-Sep-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 210.16989999999993 0 1 AuxInfo=1/0/N:15,16,12,13,10,11,14,9,5,6,7,4,8,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s6;s9;s9;s2s7;s10s12;s11s13;s1s2s3;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11647.inp" -scrdir="/scratch/" chk=000153586.chk nprocshared=12 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 000153586 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 8 17 14 17 17 25 26 5 6 9 7 10 8 11 8 14 12 13 15 18 16 19 15 20 16 21 22 23 24 1.3348 1.3516 1.3529 1.3624 1.4132 1.0105 1.0107 1.3902 1.39 1.392 1.4491 1.3811 1.4525 1.3807 1.4042 1.3653 1.4092 1.4092 1.4066 1.0848 1.4066 1.0847 1.4128 1.087 1.4128 1.0871 1.0828 1.0876 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 14 17 17 25 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 4 4 12 5 5 15 6 6 16 9 9 15 9 9 16 2 2 7 10 10 12 11 11 13 1 1 2 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 25 26 26 6 9 9 7 10 10 8 11 11 8 14 14 6 7 7 12 13 13 15 18 18 16 19 19 15 20 20 16 21 21 7 22 22 12 23 23 13 24 24 2 3 3 112.2915 116.284 119.4296 119.4396 121.1308 110.3096 124.8826 124.8077 107.2786 119.2422 133.4792 107.2083 119.3451 133.4466 107.6744 135.5175 116.8081 127.0278 125.4431 107.5291 115.6994 115.7105 128.5901 118.2412 121.5342 120.2246 118.1897 121.5236 120.2867 120.3041 120.3533 119.3426 120.321 120.3436 119.3353 121.1938 115.949 122.8572 121.6304 119.2559 119.1137 121.626 119.2544 119.1197 127.9794 116.0889 115.9317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 17 17 8 8 17 17 14 14 25 25 26 26 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 14 14 5 5 8 8 4 4 13 13 4 4 12 12 5 5 18 18 6 6 19 19 9 9 20 20 9 9 21 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 17 17 14 14 17 17 17 17 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 7 2 3 7 22 1 3 1 2 1 2 7 10 7 10 8 11 8 11 12 13 12 13 8 14 8 14 15 18 15 18 1 7 1 7 16 19 16 19 1 6 1 6 2 22 2 22 15 20 15 20 16 21 16 21 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 24 -179.9996 -0.0046 -0.0003 -179.9371 -0.0044 179.9894 0.0047 179.9416 -0.0421 -179.9867 179.9894 0.0448 -0.0098 179.9778 -179.9859 0.0016 0.0047 -179.9769 179.9808 -0.0008 -0.0111 179.9692 -179.9838 -0.0035 0.0111 179.9998 -179.9739 0.0148 0.0041 -179.992 179.9877 -0.0084 179.9982 0.0025 -0.0239 179.9804 0.0002 179.9944 -179.9756 0.0187 179.9959 -0.0083 0.0047 -179.9994 -179.9877 0.0189 0.0003 -179.9931 0.0148 179.9905 -179.9625 0.0133 0.0083 -179.991 179.9856 -0.0137 0.0001 -179.9996 179.9962 -0.0035 0.0048 179.9963 -179.9895 0.002 -0.01 179.9897 -179.986 0.0137 -0.0094 179.9991 179.9899 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6669 LenP2D= 23045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.17D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01517 0.01517 0.01779 0.01820 0.01941 0.01941 0.01955 0.01965 0.01965 0.01968 0.01973 0.01979 0.02010 0.02051 0.02078 0.02123 0.02128 0.02169 0.02190 0.02263 0.02276 0.02457 0.02480 0.14136 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16094 0.21833 0.22214 0.22274 0.23354 0.23480 0.24492 0.24921 0.24995 0.25000 0.25130 0.26175 0.33804 0.35094 0.35101 0.35156 0.35191 0.35422 0.35450 0.35500 0.35692 0.38531 0.39076 0.41036 0.41365 0.41663 0.42544 0.44111 0.44930 0.45600 0.45851 0.45867 0.46170 0.47042 0.48122 0.48706 0.49408 0.51655 0.52671 0.55395 0.58531 RFO step: Lambda=-4.49439706D-05 EMin= 1.51706984D-02 1 2 3 0.00190017 0.00000363 0.00000000 0.00000299 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.55795 2.61178 2.58464 2.60431 2.59755 1.92072 1.92031 2.71035 2.70239 2.68309 2.78924 2.64687 2.79721 2.64263 2.74150 2.65873 2.71786 2.71559 2.71746 2.07035 2.71258 2.06852 2.65613 2.07194 2.66103 2.07257 2.07030 2.07122 2.07076 1.99521 2.03983 2.07996 2.07523 2.12799 1.95182 2.17037 2.16100 1.85006 2.06320 2.36992 1.84731 2.08136 2.35452 1.88667 2.36447 2.03204 2.23503 2.15924 1.88891 2.02949 2.02551 2.22819 2.07022 2.12603 2.08694 2.06145 2.11794 2.10379 2.09210 2.09929 2.09180 2.10123 2.09428 2.08768 2.12268 2.01687 2.14363 2.14099 2.07022 2.07198 2.13582 2.07337 2.07400 2.21736 2.03081 2.03502 3.14154 -0.00003 0.00011 -3.14154 -0.00001 3.14154 -0.00010 3.14155 -0.00014 3.14140 -3.14138 0.00016 0.00000 3.14148 -3.14143 0.00005 0.00000 -3.14145 3.14143 -0.00002 -0.00007 3.14148 -3.14147 0.00007 0.00000 -3.14154 -3.14145 0.00019 0.00001 -3.14155 3.14145 -0.00011 -3.14157 0.00000 -0.00015 3.14142 -0.00003 3.14156 -3.14143 0.00016 3.14157 0.00000 -0.00006 3.14155 -3.14156 0.00008 0.00008 -3.14146 0.00002 -3.14152 -3.14152 0.00013 -0.00007 3.14156 3.14146 -0.00009 -0.00006 3.14156 3.14151 -0.00006 0.00002 -3.14157 -3.14156 0.00002 0.00004 -3.14157 3.14158 -0.00004 0.00003 -3.14156 3.14158 0.00000 -0.00071 0.00203 -0.00016 0.00007 0.00084 -0.00014 0.00008 0.00080 0.00006 -0.00121 -0.00057 -0.00069 0.00003 -0.00057 -0.00023 -0.00042 0.00036 0.00014 0.00039 -0.00009 0.00021 -0.00011 -0.00062 -0.00014 -0.00055 -0.00010 -0.00003 -0.00001 -0.00003 0.00010 0.00003 -0.00004 0.00031 -0.00027 -0.00028 0.00028 0.00000 -0.00006 -0.00050 0.00056 0.00008 -0.00010 0.00002 0.00029 -0.00021 -0.00009 -0.00020 0.00024 -0.00004 0.00018 0.00028 -0.00045 0.00027 0.00016 -0.00043 0.00015 0.00002 -0.00016 -0.00026 -0.00027 0.00052 -0.00013 -0.00031 0.00044 0.00049 -0.00007 -0.00042 0.00004 -0.00055 0.00051 -0.00019 -0.00029 0.00048 -0.00078 0.00037 0.00041 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 0.00000 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 -0.00064 0.00102 -0.00047 0.00071 -0.00253 0.00011 0.00009 0.00129 0.00105 -0.00036 -0.00001 -0.00039 0.00009 -0.00034 0.00096 0.00025 0.00048 0.00033 0.00052 0.00018 0.00035 0.00014 -0.00139 0.00012 -0.00135 0.00016 0.00009 0.00026 0.00024 -0.00063 -0.00037 0.00013 -0.00041 0.00028 0.00057 -0.00005 -0.00052 -0.00086 -0.00065 0.00151 -0.00039 -0.00004 0.00043 0.00071 -0.00035 -0.00036 -0.00051 0.00054 -0.00003 0.00039 0.00038 -0.00076 0.00024 0.00044 -0.00068 0.00001 0.00002 -0.00003 -0.00046 -0.00056 0.00102 -0.00007 -0.00068 0.00075 0.00042 -0.00003 -0.00039 0.00054 -0.00118 0.00064 0.00024 -0.00081 0.00057 0.00041 -0.00109 0.00069 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00095 0.00422 -0.00005 0.00015 0.00300 -0.00034 0.00019 0.00182 0.00011 -0.00263 -0.00156 -0.00129 0.00023 -0.00103 -0.00101 -0.00090 0.00095 0.00044 0.00103 -0.00029 0.00066 -0.00034 -0.00106 -0.00043 -0.00084 -0.00031 -0.00005 -0.00008 -0.00015 0.00138 0.00059 -0.00039 0.00235 -0.00195 -0.00101 0.00113 -0.00012 -0.00002 -0.00209 0.00212 0.00048 -0.00053 0.00005 0.00096 0.00000 -0.00096 -0.00011 0.00051 -0.00040 0.00070 0.00107 -0.00177 0.00133 0.00123 -0.00256 0.00088 0.00018 -0.00106 -0.00114 -0.00191 0.00305 -0.00051 -0.00211 0.00262 0.00168 0.00029 -0.00198 0.00007 -0.00339 0.00332 -0.00080 -0.00203 0.00283 -0.00321 0.00188 0.00132 0.00006 0.00001 -0.00009 0.00008 -0.00002 0.00003 0.00009 -0.00008 0.00003 0.00018 -0.00020 -0.00004 -0.00003 0.00003 -0.00009 -0.00004 0.00002 -0.00006 0.00008 0.00000 0.00002 0.00002 -0.00005 -0.00005 0.00003 -0.00001 -0.00004 -0.00008 0.00001 -0.00002 0.00009 0.00006 -0.00004 0.00000 0.00006 0.00010 0.00002 0.00002 -0.00008 -0.00009 0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00006 -0.00004 -0.00010 0.00004 -0.00007 0.00003 -0.00008 0.00008 0.00003 0.00008 0.00003 0.00005 0.00003 0.00007 0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00007 -0.00005 0.00004 0.00006 -0.00006 -0.00004 -0.00001 0.00001 -0.00159 0.00524 -0.00052 0.00086 0.00047 -0.00023 0.00029 0.00311 0.00115 -0.00299 -0.00157 -0.00167 0.00032 -0.00138 -0.00005 -0.00065 0.00144 0.00077 0.00155 -0.00011 0.00101 -0.00020 -0.00245 -0.00031 -0.00219 -0.00015 0.00005 0.00019 0.00009 0.00075 0.00022 -0.00027 0.00194 -0.00167 -0.00044 0.00108 -0.00064 -0.00089 -0.00275 0.00363 0.00009 -0.00057 0.00048 0.00167 -0.00035 -0.00132 -0.00062 0.00105 -0.00043 0.00109 0.00145 -0.00253 0.00157 0.00167 -0.00324 0.00089 0.00020 -0.00109 -0.00160 -0.00247 0.00407 -0.00058 -0.00279 0.00337 0.00210 0.00027 -0.00237 0.00061 -0.00457 0.00396 -0.00056 -0.00284 0.00340 -0.00280 0.00079 0.00201 0.00007 0.00003 -0.00011 0.00005 -0.00002 0.00003 0.00011 -0.00005 0.00005 0.00020 -0.00021 -0.00007 -0.00002 0.00005 -0.00010 -0.00004 0.00001 -0.00009 0.00010 0.00000 0.00003 0.00005 -0.00007 -0.00004 0.00002 0.00000 -0.00007 -0.00009 0.00000 -0.00003 0.00009 0.00007 -0.00004 0.00000 0.00008 0.00012 0.00002 0.00003 -0.00011 -0.00011 0.00003 -0.00001 0.00004 0.00001 -0.00002 -0.00008 -0.00005 -0.00010 0.00002 -0.00006 -0.00001 -0.00009 0.00006 0.00002 0.00009 0.00005 0.00004 0.00003 0.00007 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00002 0.00004 -0.00004 -0.00004 0.00000 0.00001 2.55636 2.61702 2.58412 2.60517 2.59801 1.92049 1.92060 2.71346 2.70354 2.68010 2.78767 2.64520 2.79754 2.64126 2.74146 2.65808 2.71929 2.71636 2.71901 2.07024 2.71359 2.06832 2.65368 2.07163 2.65884 2.07242 2.07034 2.07141 2.07085 1.99597 2.04005 2.07969 2.07717 2.12632 1.95137 2.17145 2.16036 1.84918 2.06046 2.37355 1.84739 2.08079 2.35500 1.88834 2.36412 2.03072 2.23441 2.16029 1.88849 2.03057 2.02696 2.22565 2.07179 2.12769 2.08370 2.06235 2.11814 2.10270 2.09049 2.09682 2.09588 2.10065 2.09149 2.09105 2.12478 2.01714 2.14126 2.14160 2.06565 2.07593 2.13526 2.07053 2.07739 2.21455 2.03160 2.03703 -3.14157 0.00000 0.00000 -3.14149 -0.00003 3.14157 0.00001 3.14150 -0.00009 -3.14159 3.14159 0.00008 -0.00002 3.14153 -3.14153 0.00002 0.00001 -3.14154 3.14153 -0.00002 -0.00004 3.14153 -3.14154 0.00003 0.00002 -3.14155 -3.14152 0.00010 0.00001 -3.14158 3.14154 -0.00004 3.14158 0.00000 -0.00007 3.14154 0.00000 3.14159 -3.14154 0.00005 -3.14159 -0.00001 -0.00002 3.14156 -3.14159 0.00000 0.00003 -3.14156 0.00003 -3.14158 -3.14154 0.00004 -0.00001 3.14157 3.14156 -0.00004 -0.00001 3.14159 3.14157 -0.00001 0.00002 -3.14158 -3.14157 0.00001 -0.00001 3.14158 -3.14158 0.00000 -0.00002 3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002026 0.000315 0.009784 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.717455e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 16 8 17 14 17 17 25 26 5 6 9 7 10 8 11 8 14 12 13 15 18 16 19 15 20 16 21 22 23 24 1.3536 1.3821 1.3677 1.3781 1.3746 1.0164 1.0162 1.4343 1.43 1.4198 1.476 1.4007 1.4802 1.3984 1.4507 1.4069 1.4382 1.437 1.438 1.0956 1.4354 1.0946 1.4056 1.0964 1.4082 1.0968 1.0956 1.096 1.0958 -DE/DX = -0.0007|-DE/DX = 0.002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 14 17 17 25 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 4 4 12 5 5 15 6 6 16 9 9 15 9 9 16 2 2 7 10 10 12 11 11 13 1 1 2 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 25 26 26 6 9 9 7 10 10 8 11 11 8 14 14 6 7 7 12 13 13 15 18 18 16 19 19 15 20 20 16 21 21 7 22 22 12 23 23 13 24 24 2 3 3 114.3173 116.8736 119.1729 118.902 121.9251 111.831 124.3531 123.8159 106.0009 118.2129 135.7862 105.8428 119.2534 134.9038 108.0985 135.474 116.4275 128.0576 123.7156 108.2268 116.2811 116.0533 127.6657 118.6148 121.8124 119.5728 118.1126 121.349 120.5384 119.8682 120.2803 119.8515 120.3915 119.9933 119.6152 121.6208 115.5584 122.8208 122.6699 118.6146 118.7155 122.3733 118.7954 118.8312 127.0453 116.3566 116.5982 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 17 17 8 8 17 17 14 14 25 25 26 26 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 14 14 5 5 8 8 4 4 13 13 4 4 12 12 5 5 18 18 6 6 19 19 9 9 20 20 9 9 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 17 17 14 14 17 17 17 17 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 7 2 3 7 22 1 3 1 2 1 2 7 10 7 10 8 11 8 11 12 13 12 13 8 14 8 14 15 18 15 18 1 7 1 7 16 19 16 19 1 6 1 6 2 22 2 22 15 20 15 20 16 21 16 21 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 -180.003 -0.0016 0.0065 -179.9969 -0.0004 179.9969 -0.0056 179.9977 -0.0081 -180.0111 180.012 0.009 -0.0001 179.9936 -179.9907 0.003 0.0 -179.9918 179.9906 -0.0012 -0.0037 179.9935 -179.9932 0.0041 0.0002 -179.9971 -179.9918 0.0109 0.0005 -179.9977 179.9918 -0.0064 180.0014 0.0002 -0.0088 179.99 -0.0016 179.998 -179.9905 0.0092 -180.0014 -0.0002 -0.0035 179.9977 -179.9984 0.0046 0.0045 -179.9925 0.0009 -179.996 -179.9959 0.0072 -0.0042 179.998 179.9927 -0.0051 -0.0032 179.9982 179.995 -0.0036 0.0014 -179.9989 -179.9983 0.0014 0.0025 180.0011 -180.0006 -0.002 0.0016 180.0019 179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:15,16,12,13,10,11,14,9,5,6,7,4,8,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s6;s9;s9;s2s7;s10s12;s11s13;s1s2s3;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439073 0.000000 2.346020 2.353115 0.000000 3.583926 4.582338 5.807271 0.000000 3.598190 3.785545 5.489584 1.390167 0.000000 2.495371 4.135233 4.831675 1.389981 2.281664 0.000000 2.434637 2.368139 4.076816 2.286728 1.449098 2.304422 0.000000 1.334829 2.701087 3.524022 2.288355 2.303752 1.452545 1.404210 0.000000 4.886303 5.965025 7.161495 1.392007 2.466502 2.465495 3.636698 3.638381 0.000000 4.932871 4.699839 6.662744 2.390792 1.381118 3.575221 2.600313 3.668923 2.861631 0.000000 3.206516 5.277997 5.493808 2.391569 3.575591 1.380748 3.669190 2.602838 2.861877 4.766939 0.000000 5.941421 6.579247 8.100743 2.371651 2.801118 3.692392 4.217737 4.622740 1.409172 2.461526 4.262091 0.000000 5.273754 6.808575 7.618961 2.371809 3.693149 2.799728 4.621385 4.219687 1.409189 4.261835 2.461441 2.539456 0.000000 2.797121 1.352933 3.581046 3.641542 2.605238 3.580286 1.365347 2.359097 4.964652 3.373866 4.896051 5.397437 5.986310 0.000000 5.949849 6.041610 7.877547 2.725935 2.392610 4.106069 3.809469 4.623781 2.447663 1.406619 5.025296 1.412831 3.794001 4.741822 0.000000 4.583450 6.512224 6.892051 2.726546 4.106720 2.391633 4.623343 3.811888 2.447869 5.025205 1.406600 3.794137 1.412812 5.947925 4.882502 0.000000 1.351562 1.362388 1.413207 4.472049 4.078852 3.635866 2.663927 2.230953 5.848925 5.253875 4.521712 6.722666 6.432610 2.306288 6.465032 5.870706 0.000000 5.382356 4.629680 6.805753 3.387293 2.156750 4.438367 2.948335 4.237566 3.946337 1.084832 5.711010 3.440453 5.346338 3.280608 2.166041 6.073893 5.439085 0.000000 3.085830 5.422470 5.162090 3.387567 4.437837 2.156202 4.237462 2.949635 3.946473 5.710401 1.084707 5.346445 3.440694 5.307320 6.073603 2.166580 4.435253 6.594469 0.000000 6.955902 7.666077 9.153825 3.372057 3.887657 4.615234 5.303507 5.653232 2.171522 3.435329 4.974621 1.087020 2.842155 6.480759 2.163990 4.235761 7.786226 4.322502 6.049330 0.000000 6.354364 7.877326 8.700276 3.372166 4.616115 3.886320 5.651777 5.305495 2.171477 4.974383 3.435256 2.842020 1.087071 7.012047 4.235599 2.163938 7.519681 6.049079 4.322925 2.715461 0.000000 3.878553 2.069988 4.421624 4.247411 2.988557 4.458385 2.154238 3.371330 5.453571 3.314624 5.817402 5.623967 6.618312 1.082776 4.720230 6.759401 3.274699 2.875025 6.314592 6.674680 7.587389 0.000000 6.970451 6.849098 8.808133 3.813489 3.377331 5.192918 4.733168 5.656502 3.425437 2.157934 6.097429 2.161975 4.690281 5.511469 1.087580 5.873056 7.396223 2.484253 7.152711 2.474661 4.964775 5.309784 0.000000 5.336326 7.427336 7.566056 3.814066 5.193528 3.376469 5.656206 4.735614 3.425594 6.097300 2.157873 4.690340 2.161996 6.956390 5.873008 1.087547 6.667829 7.152942 2.485149 4.964869 2.474630 7.804021 6.822261 0.000000 2.526249 3.272631 1.010541 6.110151 6.009031 4.970883 4.670409 3.843844 7.402109 7.268371 5.384357 8.464309 7.677382 4.399435 8.396650 6.788761 2.102797 7.526323 4.863725 9.482149 8.736653 5.316520 9.378327 7.337319 0.000000 3.264449 2.529376 1.010678 6.573296 6.090695 5.704722 4.644188 4.328878 7.951864 7.155539 6.454629 8.797949 8.504017 3.874785 8.443546 7.843598 2.103011 7.155374 6.163451 9.869331 9.589912 4.526212 9.313461 8.549102 1.760314 0.000000 1.0122040 0.3807264 0.2766634 -9.94018 -9.91812 -9.91779 -9.91516 -9.91428 -9.91416 -9.91330 -9.91324 -9.91282 -9.90873 -9.90624 -9.89787 -0.92848 -0.84487 -0.82228 -0.81390 -0.76649 -0.76083 -0.69291 -0.68390 -0.66563 -0.61465 -0.60015 -0.56834 -0.56185 -0.53889 -0.49401 -0.48824 -0.47113 -0.46341 -0.44810 -0.43207 -0.41388 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15966 0.83035 0.88372 0.72188 0.93470 1.14515 0.88541 -0.10855 0.24110 0.28210 1.15969 0.83040 0.88601 0.70591 1.09308 0.97469 0.88362 0.17783 0.00007 0.30325 1.15909 0.83135 0.82147 0.73173 0.95310 0.98925 1.20024 0.19207 0.17349 0.54976 1.17416 0.81351 0.75077 0.43249 0.95197 0.94131 0.80120 -0.00691 0.23781 0.22745 1.17425 0.81366 0.75715 0.37785 0.91812 0.95243 0.78626 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0.52060 0.22246 0.51812 0.19819 0.51913 0.23587 0.51909 0.23522 0.52381 0.21724 0.51920 0.25070 0.51901 0.24817 0.49317 0.18498 0.49237 0.18278 -1.3479 0.4336 0.0025 1.4159 -79.3235 -85.0393 -102.3915 5.2290 0.0025 0.0018 9.5946 3.8787 -13.4734 5.2290 0.0025 0.0018 31.2545 -0.8640 -0.0182 -16.5602 40.2024 0.0621 3.2692 -0.6750 0.0154 0.0127 -2764.8919 -1263.3720 -110.1264 191.1546 0.1954 6.9605 0.0097 -0.0177 0.0011 -759.2089 -670.9410 -289.9655 0.0494 -0.0114 -6.1376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:15,16,12,13,10,11,14,9,5,6,7,4,8,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s6;s9;s9;s2s7;s10s12;s11s13;s1s2s3;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470718 0.000000 2.342315 2.342009 0.000000 3.643964 4.670379 5.860838 0.000000 3.670729 3.863638 5.545705 1.434255 0.000000 2.548258 4.235488 4.882130 1.430043 2.372247 0.000000 2.473243 2.422393 4.102955 2.324385 1.476003 2.374667 0.000000 1.353609 2.772970 3.546596 2.322033 2.369309 1.480222 1.450741 0.000000 4.973967 6.080842 7.243112 1.419829 2.524132 2.514140 3.700688 3.696744 0.000000 5.032659 4.821394 6.755182 2.432770 1.400665 3.670155 2.665336 3.760013 2.898280 0.000000 3.302690 5.407241 5.587063 2.440308 3.676332 1.398422 3.760675 2.658779 2.903867 4.862128 0.000000 6.057289 6.721218 8.209597 2.427496 2.867917 3.778314 4.304840 4.715495 1.438227 2.495115 4.335448 0.000000 5.381022 6.946681 7.722258 2.423474 3.782528 2.848698 4.711670 4.291475 1.437030 4.327994 2.491576 2.580575 0.000000 2.831440 1.367732 3.580472 3.722471 2.668160 3.682110 1.406938 2.429192 5.072935 3.482986 5.020807 5.529810 6.118470 0.000000 6.059777 6.185762 7.985042 2.767402 2.441108 4.191541 3.893196 4.717857 2.461211 1.438016 5.098233 1.405562 3.827630 4.876278 0.000000 4.701670 6.656028 7.009725 2.773691 4.200809 2.430598 4.718854 3.884543 2.468891 5.098336 1.435437 3.835053 1.408156 6.082299 4.921369 0.000000 1.382095 1.378142 1.374562 4.566067 4.173857 3.730830 2.728515 2.298523 5.970722 5.383826 4.651257 6.871940 6.574543 2.339665 6.611844 6.020781 0.000000 5.509681 4.781422 6.930932 3.445724 2.186323 4.557438 3.037695 4.358927 3.993183 1.095584 5.830767 3.472219 5.423578 3.416345 2.196195 6.165577 5.597239 0.000000 3.198124 5.564712 5.276227 3.445955 4.550644 2.178644 4.342542 3.014953 3.998278 5.821601 1.094614 5.429947 3.476216 5.442959 6.160582 2.203501 4.577561 6.734765 0.000000 7.077653 7.817178 9.269509 3.433804 3.963908 4.700700 5.399527 5.750387 2.204742 3.480150 5.042046 1.096423 2.875509 6.623385 2.170694 4.266019 7.942719 4.361611 6.124687 0.000000 6.472731 8.022884 8.814750 3.429129 4.705612 3.945035 5.747240 5.386555 2.200839 5.034082 3.475953 2.870334 1.096759 7.150055 4.256698 2.170758 7.671235 6.115023 4.367776 2.732403 0.000000 3.925364 2.088987 4.429236 4.342130 3.055175 4.575937 2.202410 3.454138 5.576027 3.435741 5.955153 5.769848 6.764827 1.095555 4.873536 6.904935 3.314524 3.025450 6.462323 6.833195 7.738993 0.000000 7.088198 7.001348 8.924631 3.863445 3.426422 5.286972 4.822589 5.759737 3.448377 2.186062 6.177463 2.158071 4.728511 5.652105 1.096044 5.915838 7.550632 2.503648 7.246697 2.477937 4.986894 5.470876 0.000000 5.465824 7.581046 7.699627 3.869480 5.296027 3.418842 5.761015 4.815351 3.454366 6.176791 2.185540 4.733102 2.161458 7.099570 5.914109 1.095800 6.828218 7.250623 2.519518 4.993093 2.478581 7.957996 6.865137 0.000000 2.508266 3.267840 1.016403 6.152220 6.061237 5.000098 4.691628 3.848275 7.471561 7.353726 5.457803 8.562427 7.766066 4.402326 8.492661 6.892615 2.069910 7.645202 4.957482 9.585916 8.838456 5.329235 9.483631 7.458884 0.000000 3.267326 2.506271 1.016185 6.630845 6.145272 5.763537 4.670966 4.360091 8.037479 7.249543 6.554189 8.910031 8.612230 3.866257 8.556072 7.965837 2.066941 7.282474 6.283440 9.989007 9.708422 4.521435 9.435418 8.687100 1.777097 0.000000 0.9813578 0.3662735 0.2667238 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6643 LenP2D= 22832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.48D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -702.023703374195 -702.098879653447 -0.075176279252 -702.214394426672 -0.115514773225 -702.219954958032 -0.005560531360 -702.228748476648 -0.008793518616 -702.230516761619 -0.001768284971 -702.230565995845 -0.000049234226 -702.230585041247 -0.000019045401 -702.230586283090 -0.000001241844 -702.230612796376 -0.000026513285 -702.230612658945 0.000000137431 -702.230612957011 -0.000000298066 -702.230613031219 -0.000000074207 -702.230613044750 -0.000000013531 -702.230613045663 -0.000000000913 -702.230613045687 -0.000000000024 -702.230613045703 -0.000000000016 -702.230613045693 0.000000000010 -702.230613046 18 6.999631464138e+02 -3.790899643166e+03 1.310094995171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327819. IVT= 128018 IEndB= 128018 NGot= 2818572288 MDV= 2660620010 LenX= 2660620010 LenY= 2660584225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.30293784e-01 1.70581981e-01 9.71544998e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001058789 0.014883103 -0.000021995 0.011532870 -0.005840312 -0.000027184 -0.024889414 -0.012069564 -0.000068681 -0.005501818 0.001684225 -0.000000701 0.009839834 -0.028935759 -0.000007770 0.009243664 0.024990358 0.000009382 -0.016439144 -0.007850487 0.000018927 -0.008083080 0.024844472 -0.000040527 -0.003159073 0.000438222 0.000011057 0.008535803 -0.010434472 -0.000004463 0.011341628 0.009715460 -0.000009406 -0.010579475 -0.022343005 0.000030273 -0.003676729 0.021793823 -0.000016051 0.018840960 -0.021532443 -0.000022013 -0.021010798 0.010021752 -0.000013450 -0.021005191 -0.003516980 0.000009945 0.055511474 0.012384059 0.000153517 0.002440975 -0.006950596 0.000002372 0.004918973 0.004796898 -0.000000150 -0.006474288 0.000216673 -0.000006558 -0.006449836 0.001221135 -0.000000110 0.000635125 -0.009106585 0.000005528 -0.003651590 -0.004062392 0.000001874 -0.002363130 0.004802010 0.000001634 -0.001283272 0.005159431 -0.000003156 0.002784322 -0.004309024 -0.000002293 0.055511474 0.011763179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -702.245897068576 -702.246025409338 -0.000128340762 -702.245947709699 0.000077699639 -702.246046433979 -0.000098724280 -702.246050027129 -0.000003593150 -702.246116673227 -0.000066646098 -702.246116637323 0.000000035904 -702.246116853659 -0.000000216336 -702.246116898437 -0.000000044778 -702.246116919683 -0.000000021246 -702.246116920774 -0.000000001092 -702.246116920831 -0.000000000056 -702.246116920826 0.000000000005 -702.246116920820 0.000000000006 -702.246116921 14 6.988366113447e+02 -3.753819310272e+03 1.292276140731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327819. IVT= 128018 IEndB= 128018 NGot= 2818572288 MDV= 2660620010 LenX= 2660620010 LenY= 2660584225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.015626 -14.000763 -13.995790 -10.002122 -9.953722 -9.945509 -9.924421 -9.922448 -9.921306 -9.921247 -9.919138 -9.918775 -9.918684 -9.917149 -9.916364 -9.915354 -9.907840 -0.917103 -0.836500 -0.816981 -0.807507 -0.755823 -0.749829 -0.684085 -0.675553 -0.661846 -0.608458 -0.596115 -0.563020 -0.557251 -0.532241 -0.494493 -0.489640 -0.468462 -0.457977 -0.447137 -0.427686 -0.412418 -0.397858 -0.396505 -0.389616 -0.373314 -0.369144 -0.362843 -0.352185 -0.340298 -0.308703 -0.308479 -0.306437 -0.301222 -0.280182 -0.251251 -0.247915 -0.231257 -0.213055 -0.196889 -0.185883 -0.103919 -0.069006 -0.045766 -0.017877 0.008370 0.035305 0.070808 0.096870 0.100639 0.101240 0.115618 0.116683 0.120882 0.125866 0.135410 0.141017 0.142593 0.171838 0.173839 0.179542 0.200714 0.207574 0.215642 0.225418 0.226286 0.235095 0.247588 0.247979 0.260165 0.264922 0.269864 0.284925 0.286691 0.306282 0.308520 0.312994 0.316757 0.323094 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0.09064 0.25185 1.17441 0.81401 0.75495 0.56222 0.94301 0.91230 0.74297 0.19875 0.07406 0.24588 1.17441 0.81405 0.76342 0.54110 0.88019 0.96664 0.73652 0.14765 0.21226 0.21119 1.17442 0.81415 0.75618 0.51312 0.91112 0.93435 0.75239 0.00694 0.09825 0.25021 1.17442 0.81414 0.75550 0.51569 0.90684 0.93886 0.75424 -0.03514 0.13875 0.25156 1.17443 0.81422 0.78281 0.25353 0.86353 0.87982 0.78588 0.08723 0.19559 0.19084 0.51539 0.23441 0.51335 0.21054 0.51458 0.24558 0.51458 0.24562 0.51735 0.22912 0.51558 0.26188 0.51533 0.25843 0.48867 0.18137 0.48834 0.18001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N C C C C C C C C C C C C C C H H H H H H H H H -0.020847 -0.037095 -0.585512 -0.317817 0.340242 0.461809 0.246745 -0.320805 0.528767 -0.440361 -0.467059 -0.434079 -0.422557 -0.447427 -0.211134 -0.214857 -0.027881 0.250196 0.276115 0.239844 0.239797 0.253527 0.222532 0.226240 0.329958 0.331658 0.00000 -3.82702622e-01 2.25911047e-01 -2.70022714e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9727 0.5742 -0.0001 1.1296 -76.5447 -84.8811 -103.4081 5.7290 -0.0020 0.0004 11.7332 3.3969 -15.1302 5.7290 -0.0020 0.0004 40.5838 -0.8416 -0.0653 -17.6704 43.5460 -0.0190 3.3583 -0.4092 -0.0157 0.0017 -2801.5425 -1297.6596 -112.3784 216.2403 -0.0615 11.2873 0.0008 -0.0554 -0.0050 -783.7915 -696.9109 -300.3117 0.0096 -0.0286 -3.4991 0 -702.2461169 3.319E-9 6.567E-4 8.7233777,2.52552,-11.2488976,4.2593605,-0.0014773,0.0003186 C01 [X(C14H9N3)] -0.3827026 0.225911 -0.000027 @ -0.002569950 0.000685856 0.000003386 -0.000530919 -0.000314327 0.000002575 0.000471754 0.000190515 -0.000003248 -0.002085961 0.000609872 0.000005392 0.001311602 -0.001632918 0.000004352 0.000056038 0.000548271 0.000006055 -0.000665900 0.000058692 -0.000004962 0.000912110 -0.000102893 -0.000000554 0.001849503 0.000106327 -0.000001022 0.000710750 0.000854290 -0.000001566 0.000439076 -0.000639630 -0.000003384 -0.000374500 -0.001147264 -0.000007195 0.000119735 0.000832923 0.000001431 0.000039881 0.000695510 -0.000002069 -0.000994284 0.000878492 0.000000799 -0.000936498 -0.000382554 -0.000002833 0.001535817 -0.001089323 -0.000007112 -0.000302603 -0.000028454 -0.000000624 -0.000135495 -0.000032702 0.000000750 0.000158282 0.000377819 0.000002204 0.000030915 -0.000368165 0.000000553 -0.000169873 0.000033274 0.000002414 0.000421823 -0.000275971 0.000000676 0.000362277 0.000101568 -0.000000020 0.000107134 -0.000150497 0.000001865 0.000239287 0.000191289 0.000002139 210.16989999999993 AuxInfo=1/0/N:15,16,12,13,10,11,14,9,5,6,7,4,8,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s6;s9;s9;s2s7;s10s12;s11s13;s1s2s3;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000153586 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:15,16,12,13,10,11,14,9,5,6,7,4,8,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s6;s9;s9;s2s7;s10s12;s11s13;s1s2s3;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10103.inp" -scrdir="/scratch/" chk=000153586-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153586 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 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 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| 0.002572 0.000655 0.011987 0.003177 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.223985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.4604807548 188 444 188 57 57 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:15,16,12,13,10,11,14,9,5,6,7,4,8,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s6;s9;s9;s2s7;s10s12;s11s13;s1s2s3;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470717 0.000000 2.342314 2.342008 0.000000 3.643963 4.670378 5.860838 0.000000 3.670729 3.863638 5.545705 1.434255 0.000000 2.548258 4.235488 4.882130 1.430043 2.372248 0.000000 2.473242 2.422392 4.102955 2.324385 1.476004 2.374667 0.000000 1.353609 2.772970 3.546596 2.322032 2.369309 1.480221 1.450740 0.000000 4.973967 6.080842 7.243112 1.419829 2.524131 2.514140 3.700688 3.696744 0.000000 5.032659 4.821394 6.755182 2.432771 1.400664 3.670155 2.665336 3.760013 2.898279 0.000000 3.302690 5.407241 5.587063 2.440307 3.676331 1.398421 3.760674 2.658779 2.903867 4.862127 0.000000 6.057289 6.721217 8.209596 2.427496 2.867916 3.778313 4.304840 4.715495 1.438226 2.495115 4.335447 0.000000 5.381022 6.946680 7.722258 2.423474 3.782527 2.848697 4.711669 4.291474 1.437030 4.327993 2.491576 2.580574 0.000000 2.831440 1.367733 3.580473 3.722470 2.668160 3.682110 1.406938 2.429192 5.072934 3.482985 5.020807 5.529809 6.118469 0.000000 6.059778 6.185762 7.985042 2.767402 2.441108 4.191542 3.893197 4.717857 2.461211 1.438016 5.098233 1.405563 3.827630 4.876277 0.000000 4.701670 6.656027 7.009725 2.773691 4.200810 2.430598 4.718855 3.884543 2.468892 5.098337 1.435437 3.835053 1.408157 6.082299 4.921369 0.000000 1.382095 1.378142 1.374562 4.566066 4.173856 3.730830 2.728514 2.298523 5.970721 5.383825 4.651256 6.871939 6.574542 2.339665 6.611844 6.020781 0.000000 5.509680 4.781422 6.930932 3.445724 2.186322 4.557438 3.037695 4.358927 3.993182 1.095584 5.830767 3.472219 5.423577 3.416344 2.196194 6.165577 5.597238 0.000000 3.198124 5.564711 5.276227 3.445955 4.550644 2.178644 4.342542 3.014952 3.998278 5.821601 1.094615 5.429946 3.476217 5.442958 6.160582 2.203501 4.577561 6.734765 0.000000 7.077653 7.817177 9.269508 3.433804 3.963907 4.700700 5.399527 5.750387 2.204742 3.480150 5.042045 1.096423 2.875508 6.623384 2.170695 4.266019 7.942718 4.361610 6.124687 0.000000 6.472731 8.022884 8.814750 3.429129 4.705612 3.945035 5.747240 5.386555 2.200840 5.034082 3.475953 2.870334 1.096760 7.150055 4.256698 2.170759 7.671235 6.115023 4.367776 2.732403 0.000000 3.925364 2.088987 4.429236 4.342131 3.055176 4.575938 2.202410 3.454138 5.576027 3.435741 5.955153 5.769848 6.764827 1.095554 4.873536 6.904936 3.314524 3.025450 6.462323 6.833195 7.738994 0.000000 7.088198 7.001349 8.924631 3.863446 3.426422 5.286972 4.822590 5.759737 3.448377 2.186063 6.177462 2.158071 4.728510 5.652105 1.096043 5.915838 7.550632 2.503649 7.246697 2.477936 4.986893 5.470876 0.000000 5.465823 7.581045 7.699626 3.869479 5.296027 3.418841 5.761015 4.815350 3.454366 6.176791 2.185540 4.733101 2.161459 7.099569 5.914109 1.095799 6.828217 7.250622 2.519518 4.993093 2.478582 7.957996 6.865136 0.000000 2.508266 3.267840 1.016403 6.152220 6.061238 5.000098 4.691628 3.848275 7.471561 7.353727 5.457804 8.562427 7.766066 4.402326 8.492661 6.892615 2.069910 7.645202 4.957482 9.585916 8.838457 5.329235 9.483631 7.458884 0.000000 3.267326 2.506271 1.016185 6.630845 6.145272 5.763538 4.670966 4.360092 8.037479 7.249543 6.554189 8.910030 8.612230 3.866258 8.556072 7.965837 2.066941 7.282474 6.283440 9.989006 9.708423 4.521435 9.435418 8.687100 1.777097 0.000000 C14H9N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:15,16,12,13,10,11,14,9,5,6,7,4,8,17,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s6s7;s4;s5;s6;s9;s9;s2s7;s10s12;s11s13;s1s2s3;s10;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9813578 0.3662736 0.2667238 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= 7260 NPrTT= 38059 LenC2= 6643 LenP2D= 22832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.48D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -702.058332684441 -702.126564931395 -0.068232246954 -702.226729613300 -0.100164681905 -702.228828630770 -0.002099017470 -702.243713746307 -0.014885115537 -702.245908009078 -0.002194262771 -702.246053068147 -0.000145059068 -702.246068127920 -0.000015059773 -702.246070966164 -0.000002838244 -702.246125745686 -0.000054779521 -702.246125594703 0.000000150982 -702.246125926437 -0.000000331734 -702.246125991157 -0.000000064720 -702.246126009042 -0.000000017885 -702.246126009806 -0.000000000764 -702.246126009861 -0.000000000055 -702.246126009843 0.000000000018 -702.246126009868 -0.000000000025 -702.246126010 18 6.988365576052e+02 -3.753819269921e+03 1.292276105551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327375. IVT= 127574 IEndB= 127574 NGot= 2818572288 MDV= 2660620454 LenX= 2660620454 LenY= 2660584669 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207661. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.22D-15 1.23D-09 XBig12= 1.16D+03 1.81D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.22D-15 1.23D-09 XBig12= 2.00D+02 3.35D+00. 78 vectors produced by pass 2 Test12= 9.22D-15 1.23D-09 XBig12= 1.53D+00 1.43D-01. 78 vectors produced by pass 3 Test12= 9.22D-15 1.23D-09 XBig12= 1.43D-03 3.57D-03. 68 vectors produced by pass 4 Test12= 9.22D-15 1.23D-09 XBig12= 4.22D-07 7.82D-05. 17 vectors produced by pass 5 Test12= 9.22D-15 1.23D-09 XBig12= 2.75D-11 5.49D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.23D-09 XBig12= 7.43D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.488 7.587 206.301 0.006 0.002 64.727 655.017 34.868 504.126 0.013 0.005 98.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.700S Fri Sep 1 09:38:54 2017 -14.01563 -14.00076 -13.99579 -10.00212 -9.95372 -9.94551 -9.92442 -9.92245 -9.92131 -9.92125 -9.91914 -9.91878 -9.91869 -9.91715 -9.91636 -9.91536 -9.90784 -0.91710 -0.83650 -0.81698 -0.80751 -0.75582 -0.74983 -0.68409 -0.67555 -0.66185 -0.60846 -0.59612 -0.56302 -0.55725 -0.53224 -0.49449 -0.48964 -0.46846 -0.45798 -0.44714 -0.42769 -0.41242 -0.39786 -0.39651 -0.38962 -0.37331 -0.36914 -0.36284 -0.35218 -0.34030 -0.30870 -0.30848 -0.30644 -0.30122 -0.28018 -0.25125 -0.24792 -0.23126 -0.21305 -0.19689 -0.18588 -0.10392 -0.06901 -0.04577 -0.01788 0.00837 0.03530 0.07081 0.09687 0.10063 0.10124 0.11562 0.11668 0.12088 0.12587 0.13541 0.14102 0.14259 0.17184 0.17384 0.17954 0.20071 0.20757 0.21564 0.22542 0.22628 0.23509 0.24759 0.24797 0.26016 0.26492 0.26985 0.28493 0.28668 0.30628 0.30852 0.31299 0.31675 0.32309 0.32577 0.33167 0.34024 0.34431 0.35030 0.35625 0.36150 0.36726 0.37225 0.38656 0.38977 0.39663 0.40129 0.40616 0.40672 0.40803 0.42116 0.42895 0.44914 0.45807 0.46285 0.46971 0.47694 0.49718 0.50071 0.52214 0.53209 0.55100 0.56483 0.57545 0.58738 0.59387 0.60371 0.60607 0.61984 0.63051 0.63329 0.65245 0.67154 0.69387 0.70809 0.71006 0.72667 0.76719 0.77927 0.78982 0.80373 0.84465 0.87637 0.89899 0.92558 0.93232 0.93439 0.94631 0.95644 0.96559 0.98884 1.00036 1.01061 1.07089 1.10838 1.12477 1.13890 1.15281 1.17080 1.18351 1.20976 1.23421 1.25517 1.26199 1.26667 1.35783 1.42039 1.42978 1.45624 1.50094 22.25378 22.46872 22.48123 22.50566 22.56018 22.59526 22.60804 22.63902 22.66288 22.70910 22.72521 22.73819 22.78326 22.82159 31.45476 31.52700 31.55300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N C C C C C C C C C C C C C C H H H H H H H H H -0.020846 -0.037089 -0.585517 -0.317855 0.340194 0.461869 0.246705 -0.320775 0.528790 -0.440357 -0.467054 -0.434083 -0.422552 -0.447428 -0.211132 -0.214863 -0.027882 0.250201 0.276118 0.239843 0.239796 0.253527 0.222530 0.226242 0.329959 0.331658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.020846 -0.037089 0.076101 -0.317855 0.340194 0.461869 0.246705 -0.320775 0.528790 -0.190156 -0.190936 -0.194241 -0.182756 -0.193901 0.011398 0.011379 -0.027882 0.00000 -3.79750670e-01 2.30802801e-01 -2.76203980e-05 2.91488267e+02 7.58698595e+00 2.06300689e+02 5.85486851e-03 1.64066106e-03 6.47273699e+01 -5.6591 -4.1354 -0.0011 -0.0008 0.0006 8.0615 76.5987 109.4895 174.2178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.5884 109.4885 174.2177 174.7993 197.2678 262.1607 324.3733 340.3849 358.3707 431.5420 461.0395 464.2605 469.2096 480.4953 484.3722 540.9959 552.0947 571.4245 606.1716 625.0986 641.1082 675.4103 721.9191 723.4827 773.1115 791.6733 794.2713 834.3639 839.7118 871.6301 919.6082 927.2869 941.2811 944.5114 955.4015 982.9816 993.3722 1010.7450 1029.2537 1042.6775 1110.8248 1131.5359 1174.8389 1196.1706 1232.2802 1236.0243 1267.3045 1298.4217 1319.6072 1358.9669 1379.1526 1399.9215 1424.7428 1452.6629 1459.1754 1481.6984 1490.3371 1521.6930 1578.1178 1602.5934 1611.7088 1613.4955 1631.3151 3125.0182 3125.9348 3129.7240 3138.0642 3146.0984 3157.7919 3164.0083 3558.3714 3719.4664 4.8644 5.6771 4.8339 3.9359 5.6028 4.4162 5.4671 6.1618 3.6313 3.0334 1.7428 3.1487 4.8993 2.3982 6.1851 1.0306 6.9491 5.7355 7.8900 3.6159 3.6630 7.9132 3.2761 6.6568 1.7134 1.6076 5.1826 4.0988 7.8455 3.4805 1.4710 5.2337 1.4796 1.5506 3.7305 1.3734 1.3962 3.2437 2.4260 1.9221 2.6316 2.3798 1.2013 1.3600 2.0149 2.2537 3.9741 1.7705 3.4329 3.3387 2.2011 3.8869 2.1229 4.4835 4.8806 3.7725 4.0189 5.7633 7.5772 1.6993 5.5487 7.7057 7.4411 1.0862 1.0870 1.0928 1.0923 1.0926 1.0983 1.0976 1.0439 1.1060 0.0168 0.0401 0.0864 0.0709 0.1285 0.1788 0.3389 0.4206 0.2748 0.3328 0.2183 0.3999 0.6355 0.3262 0.8550 0.1777 1.2480 1.1034 1.7081 0.8325 0.8871 2.1269 1.0060 2.0529 0.6034 0.5936 1.9264 1.6812 3.2593 1.5580 0.7329 2.6515 0.7724 0.8150 2.0063 0.7819 0.8117 1.9524 1.5142 1.2312 1.9132 1.7952 0.9769 1.1465 1.8027 2.0286 3.7606 1.7586 3.5221 3.6328 2.4667 4.4881 2.5390 5.5744 6.1226 4.8797 5.2593 7.8627 11.1182 2.5715 8.4922 11.8194 11.6671 6.2500 6.2580 6.3066 6.3374 6.3715 6.4527 6.4737 7.7878 9.0146 3.9940 0.2239 1.1076 4.8138 1.5049 0.0201 0.6940 8.3217 9.0462 24.2973 184.8282 4.0263 0.4100 98.6301 4.3554 1.2981 7.8934 0.9414 0.3178 0.0386 2.9689 3.3294 9.8733 3.7674 0.9072 88.0698 0.1247 16.7300 1.2160 45.4682 0.1938 1.4574 0.5791 7.0523 1.5742 0.3537 2.8071 1.7106 4.2365 9.2940 13.7097 9.7876 0.0915 12.3837 19.1490 13.8660 11.2946 7.4028 30.8961 12.3420 66.5385 3.0853 6.6746 220.1173 17.0626 11.8565 18.3336 128.0114 303.8755 452.0009 83.9284 35.1537 5.0363 2.5722 1.3493 12.5863 15.6886 21.0552 39.7427 19.6588 186.3783 47.7331 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.34 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 0.08 0.00 0.00 -0.18 0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.31 0.00 0.00 0.18 0.00 0.00 -0.26 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.44 0.00 0.00 0.43 0.00 0.00 -0.18 0.00 0.00 0.33 0.00 0.00 -0.07 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