Gaussian 09 GINC-KIMIK2032 CBGUSER 000286754 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 137.5266 0 1 AuxInfo=1/0/N:8,7,5,9,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:15ClN2N2NC3C3C3CC3HHHHHH/rB:;;;s2s3;s2s4;s6;s5;s1s3s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30240.inp" -scrdir="/scratch/" chk=000286754.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000286754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 5 6 5 9 6 14 15 8 7 9 10 11 12 13 1.7229 1.3637 1.3863 1.3805 1.356 1.3798 1.0099 1.004 1.4886 1.4207 1.3946 1.0831 1.1032 1.1017 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 14 2 2 3 2 2 4 6 6 9 5 5 5 11 11 12 1 1 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 6 9 14 15 15 3 8 8 4 7 7 9 10 10 11 12 13 12 13 13 3 7 7 117.5216 116.6313 119.7356 120.6991 117.4896 124.2459 118.3571 117.3967 116.3845 121.4637 122.1289 116.0161 122.1522 121.8287 110.8138 112.1659 111.0327 107.9676 106.4695 108.1616 116.8885 118.9968 124.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 9 9 5 5 14 14 15 15 2 2 2 3 3 3 2 2 4 4 6 6 10 10 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 6 6 5 5 9 9 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 3 8 4 7 2 8 1 7 2 7 2 7 11 12 13 11 12 13 9 10 9 10 1 3 1 3 -0.6878 179.5089 -177.2863 1.0076 0.16 179.965 -179.8246 0.0636 -6.7828 174.9356 -169.9934 11.725 -118.0338 2.7114 123.8593 62.1494 -177.1055 -55.9575 -0.7981 179.8253 177.3971 -1.9794 -179.8649 0.249 -0.4862 179.6278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2353 LenP2D= 8419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00887 0.01118 0.01817 0.01893 0.01940 0.01991 0.02070 0.02149 0.02200 0.02781 0.07413 0.07559 0.14466 0.15946 0.16000 0.16017 0.16136 0.16320 0.18327 0.24067 0.24614 0.25006 0.25262 0.25716 0.27154 0.32580 0.33388 0.33411 0.33523 0.35873 0.40919 0.44866 0.45569 0.46371 0.47697 0.49348 0.50550 0.51217 0.51809 RFO step: Lambda=-1.69498216D-06. 1 2 3 0.00165970 0.00000419 0.00000000 0.00000968 0.00000936 0.00000936 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.46079 2.57257 2.60441 2.60233 2.53740 2.59896 1.92416 1.91977 2.84732 2.70228 2.64753 2.06253 2.08765 2.07788 2.08646 2.04981 2.02342 2.05754 2.12747 2.09818 2.17979 2.06374 2.03965 2.02474 2.12152 2.13693 2.00682 2.14116 2.13521 1.92079 1.92371 1.92267 1.91287 1.86443 1.91851 2.03943 2.05875 2.18501 -0.00376 3.14136 -3.14021 0.00092 0.00388 -3.14119 3.14047 -0.00119 0.00226 -3.13886 -3.14012 0.00195 -2.06961 0.04219 2.16226 1.07522 -3.09616 -0.97609 0.00140 -3.13982 -3.14069 0.00127 3.14026 -0.00126 -0.00170 3.13996 -0.00032 -0.00022 0.00008 0.00025 -0.00017 -0.00002 0.00001 0.00009 -0.00022 -0.00017 0.00018 0.00004 0.00006 0.00005 -0.00001 0.00000 0.00001 0.00009 -0.00001 -0.00008 0.00000 0.00008 -0.00008 -0.00004 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00017 0.00006 -0.00004 -0.00010 -0.00006 -0.00004 0.00010 -0.00004 -0.00006 0.00009 -0.00013 -0.00004 -0.00001 -0.00010 0.00012 0.00005 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00008 0.00011 0.00007 -0.00012 -0.00010 -0.00014 -0.00005 -0.00004 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00079 0.00000 -0.00031 -0.00013 -0.00001 -0.00010 0.00004 -0.00015 0.00035 0.00029 -0.00024 -0.00004 -0.00001 -0.00004 -0.00009 -0.00025 -0.00008 -0.00030 0.00003 0.00040 0.00023 -0.00035 0.00011 -0.00030 0.00016 0.00014 -0.00008 0.00013 -0.00005 -0.00013 -0.00019 -0.00059 0.00030 0.00019 0.00043 -0.00010 0.00008 0.00001 0.00062 -0.00260 -0.00044 -0.00015 -0.00059 0.00259 -0.00003 0.00009 0.00135 0.00105 0.00007 -0.00022 0.00138 0.00155 0.00159 -0.00157 -0.00140 -0.00137 -0.00028 0.00028 0.00003 0.00059 0.00044 0.00032 -0.00012 -0.00024 -0.00150 -0.00037 0.00079 0.00083 -0.00064 0.00010 -0.00021 0.00016 -0.00131 -0.00071 0.00051 -0.00008 0.00008 0.00016 0.00012 0.00061 0.00019 0.00126 -0.00019 -0.00107 -0.00071 0.00097 -0.00025 0.00039 -0.00028 -0.00011 -0.00003 -0.00013 0.00016 0.00105 0.00076 0.00084 -0.00097 -0.00050 -0.00124 0.00049 -0.00073 0.00024 0.00316 -0.00145 -0.00103 -0.00042 -0.00349 0.00107 0.00194 0.00109 -0.00200 -0.00262 -0.00250 -0.00312 0.00091 0.00087 0.00037 -0.00334 -0.00338 -0.00387 -0.00163 -0.00196 -0.00098 -0.00130 0.00043 0.00129 0.00075 0.00161 -0.00071 -0.00037 0.00048 0.00070 -0.00065 0.00000 -0.00016 0.00001 -0.00097 -0.00042 0.00027 -0.00011 0.00007 0.00012 0.00002 0.00036 0.00011 0.00091 -0.00020 -0.00072 -0.00048 0.00062 -0.00014 0.00009 -0.00012 0.00003 -0.00012 0.00001 0.00011 0.00092 0.00058 0.00026 -0.00067 -0.00031 -0.00081 0.00039 -0.00064 0.00026 0.00378 -0.00405 -0.00147 -0.00057 -0.00408 0.00366 0.00191 0.00118 -0.00066 -0.00157 -0.00242 -0.00334 0.00229 0.00242 0.00196 -0.00491 -0.00478 -0.00525 -0.00191 -0.00168 -0.00095 -0.00071 0.00087 0.00161 0.00063 0.00137 3.46008 2.57220 2.60489 2.60302 2.53675 2.59895 1.92399 1.91978 2.84635 2.70186 2.64779 2.06241 2.08772 2.07801 2.08648 2.05017 2.02353 2.05845 2.12727 2.09746 2.17931 2.06435 2.03952 2.02483 2.12140 2.13696 2.00670 2.14117 2.13532 1.92171 1.92429 1.92293 1.91220 1.86412 1.91770 2.03981 2.05811 2.18526 0.00002 3.13730 3.14150 0.00035 -0.00020 -3.13753 -3.14080 -0.00001 0.00161 -3.14043 3.14064 -0.00139 -2.06732 0.04461 2.16422 1.07031 -3.10095 -0.98134 -0.00051 -3.14150 3.14155 0.00056 3.14113 0.00034 -0.00107 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000097 0.007017 0.001659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.435084e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 5 6 5 9 6 14 15 8 7 9 10 11 12 13 1.8314 1.3613 1.3782 1.3771 1.3427 1.3753 1.0182 1.0159 1.5067 1.43 1.401 1.0914 1.1047 1.0996 1.1041 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 5 5 6 6 14 2 2 3 2 2 4 6 6 9 5 5 5 11 11 12 1 1 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 6 9 14 15 15 3 8 8 4 7 7 9 10 10 11 12 13 12 13 13 3 7 7 117.4455 115.9333 117.8882 121.895 120.2168 124.8927 118.2434 116.8636 116.0088 121.5542 122.437 114.9822 122.6796 122.3383 110.0529 110.2205 110.161 109.5996 106.8241 109.9226 116.8505 117.9578 125.1917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 6 6 5 5 9 9 5 5 14 14 15 15 2 2 2 3 3 3 2 2 4 4 6 6 10 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 6 6 5 5 9 9 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 3 8 4 7 2 8 1 7 2 7 2 7 11 12 13 11 12 13 9 10 9 10 1 3 1 -0.2155 179.9865 180.0794 0.0527 0.2224 -179.9771 -180.0642 -0.068 0.1296 -179.8434 180.0845 0.1115 -118.5799 2.4172 123.8883 61.6058 -177.3971 -55.926 0.0801 -179.8986 180.0516 0.0729 179.9236 -0.0725 -0.0976 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:8,7,5,9,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:15ClN2N2NC3C3C3CC3HHHHHH/rB:;;;s2s3;s2s4;s6;s5;s1s3s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 4.479594 0.000000 2.630654 2.425735 0.000000 5.141524 2.350699 4.160491 0.000000 3.906586 1.363654 1.380522 3.590463 0.000000 3.986086 1.386337 2.782576 1.379770 2.351298 0.000000 2.691303 2.448790 2.429994 2.450990 2.758111 1.420744 0.000000 5.077959 2.450228 2.452113 4.799976 1.488561 3.714755 4.246557 0.000000 1.722936 2.757033 1.355974 3.676159 2.328670 2.387820 1.394627 3.683241 0.000000 2.861857 3.436628 3.406789 2.742724 3.841163 2.197605 1.083109 5.329538 2.170568 0.000000 5.266276 3.171515 2.777399 5.451522 2.144709 4.347672 4.747481 1.103161 4.043403 5.806952 0.000000 6.010616 2.558770 3.389702 4.775910 2.160333 3.941777 4.781617 1.101703 4.487053 5.847545 1.783406 0.000000 5.218232 3.207489 2.738256 5.515574 2.147279 4.379045 4.749962 1.102951 4.018021 5.810858 1.767304 1.785429 0.000000 6.024258 2.526330 4.718423 1.009941 3.882829 2.075109 3.356882 4.858304 4.462532 3.743367 5.550399 4.602781 5.603899 0.000000 5.284299 3.269757 4.780659 1.003966 4.417865 2.079934 2.677743 5.711220 4.045659 2.558104 6.355986 5.748826 6.374301 1.721621 0.000000 1.8933077 1.1181235 0.7061362 -9.99833 -9.98213 -9.92601 -9.88984 -9.19173 -7.01705 -7.00400 -7.00269 -0.92272 -0.87183 -0.82775 -0.77867 -0.72168 -0.66564 -0.59280 -0.57017 -0.51813 -0.48883 -0.45274 -0.43414 -0.40997 -0.40593 -0.36928 -0.36426 -0.34271 -0.34124 -0.28652 -0.27660 -0.25130 -0.24547 -0.21589 -0.20682 -0.06475 -0.05501 0.02154 0.05189 0.07021 0.09804 0.11334 0.12903 0.14917 0.15515 0.18028 0.18508 0.18926 0.21205 0.23571 0.24794 0.25932 0.27205 0.27366 0.32474 0.33648 0.34381 0.34558 0.35294 0.37653 0.38990 0.39204 0.39746 0.42838 0.43219 0.44086 0.50117 0.51092 0.55558 0.57344 0.58084 0.64106 0.65258 0.65962 0.68400 0.69038 0.71519 0.73492 0.77131 0.80473 0.84076 0.86633 0.90359 0.92265 0.96956 1.00035 1.05474 1.06658 1.08790 1.12490 1.25685 1.28712 1.33008 1.41442 1.47958 5.86858 5.89242 5.89955 8.85807 22.32972 22.44260 22.48706 22.63822 22.67094 31.45253 31.51547 31.54650 217.77496 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 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 -100.71059 -14.03257 -14.00347 -14.00118 -10.00413 -9.99833 -9.98213 -9.92601 -9.88984 -9.19173 -7.01705 -7.00400 -7.00269 -0.92272 -0.87183 -0.82775 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74383 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76.9140 14.2278 -11.3660 40.3211 16.7867 -3.5152 15.6819 -7.5423 -1.5217 1.1500 -1066.7912 -660.5791 -74.5712 83.4456 34.5393 67.7222 4.8234 35.1231 -2.3042 -288.0417 -208.6854 -146.9601 1.4986 15.8293 10.4234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:8,7,5,9,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:15ClN2N2NC3C3C3CC3HHHHHH/rB:;;;s2s3;s2s4;s6;s5;s1s3s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 4.575773 0.000000 2.716284 2.427850 0.000000 5.237508 2.335216 4.159615 0.000000 3.991887 1.361345 1.377092 3.574822 0.000000 4.085369 1.378195 2.785891 1.375308 2.341406 0.000000 2.778946 2.450904 2.435998 2.458874 2.753983 1.429985 0.000000 5.167068 2.462688 2.458009 4.797159 1.506735 3.721089 4.260566 0.000000 1.831374 2.744560 1.342736 3.677254 2.305779 2.387451 1.401011 3.675296 0.000000 2.927247 3.448399 3.418865 2.767582 3.845326 2.218450 1.091442 5.351794 2.188603 0.000000 5.329292 3.178930 2.768157 5.455596 2.152256 4.348760 4.749003 1.104738 4.020752 5.816270 0.000000 6.084662 2.536965 3.376624 4.734122 2.150480 3.912150 4.764475 1.099569 4.454567 5.839034 1.801236 0.000000 5.284907 3.210458 2.730287 5.493252 2.153147 4.372166 4.749376 1.104104 3.996048 5.816947 1.773574 1.804291 0.000000 6.113480 2.479170 4.690876 1.018220 3.835008 2.058709 3.360918 4.813250 4.446119 3.775434 5.503816 4.517332 5.554106 0.000000 5.389884 3.278285 4.803980 1.015897 4.426414 2.097606 2.701118 5.733745 4.071492 2.590076 6.362734 5.732215 6.396217 1.763518 0.000000 1.8979984 1.0730110 0.6884421 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= 107 107 107 107 107 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2349 LenP2D= 8399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -817.717402980691 -817.735401353539 -0.017998372847 -817.876228900488 -0.140827546950 -817.883764821654 -0.007535921166 -817.900081253175 -0.016316431520 -817.901622840945 -0.001541587771 -817.901694451707 -0.000071610762 -817.901708345982 -0.000013894275 -817.901711844697 -0.000003498716 -817.901661969019 0.000049875678 -817.901662134488 -0.000000165469 -817.901662103397 0.000000031092 -817.901662148981 -0.000000045585 -817.901662150204 -0.000000001223 -817.901662150281 -0.000000000076 -817.901662150287 -0.000000000006 -817.901662150289 -0.000000000002 -817.901662150 17 8.151906647987e+02 -2.901689350073e+03 7.812763176886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19634602. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12072082e+00 1.22368665e+00 8.71868815e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.042583978 0.006960362 0.002382795 0.001065408 0.005613071 -0.001048308 0.002587510 -0.002478763 -0.000617399 -0.004160172 -0.006614635 0.003810896 -0.005879360 0.016406032 0.001617785 0.008006423 -0.008235453 -0.002720596 0.004730937 0.002012861 -0.000204661 0.005433447 -0.012893665 0.000024084 0.036268262 -0.016623407 -0.001430146 -0.002174985 0.006147672 -0.000024036 -0.002018008 0.000071721 -0.001015085 -0.000669883 0.003879270 -0.000084573 -0.002144715 0.000333319 0.000787432 0.006253900 -0.006515323 -0.001329886 -0.004714786 0.011936939 -0.000148303 0.042583978 0.010075589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.907099337089 -817.907128558729 -0.000029221640 -817.907126426624 0.000002132105 -817.907129033061 -0.000002606436 -817.907129080473 -0.000000047413 -817.907129090444 -0.000000009970 -817.907129092001 -0.000000001557 -817.907129092063 -0.000000000062 -817.907129092062 0.000000000001 -817.907129092072 -0.000000000010 -817.907129092 10 8.149812104211e+02 -2.892248320762e+03 7.766985464293e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19634450. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 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 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 -100.701583 -14.037117 -14.008060 -14.007336 -10.008062 -10.003938 -9.987028 -9.931719 -9.892764 -9.180591 -7.006285 -6.993012 -6.992045 -0.928810 -0.873968 -0.818003 -0.768150 -0.720091 -0.666203 -0.594224 -0.574057 -0.520886 -0.489274 -0.452309 -0.435988 -0.412141 -0.397301 -0.364716 -0.364183 -0.346275 -0.337004 -0.285747 -0.268595 -0.256174 -0.247867 -0.218487 -0.213558 -0.068434 -0.056866 -0.017023 0.045175 0.067666 0.093455 0.110524 0.123722 0.148635 0.149772 0.177043 0.182694 0.185013 0.210287 0.233092 0.245846 0.257833 0.269177 0.270807 0.321542 0.335045 0.341926 0.345377 0.353276 0.371623 0.385506 0.391928 0.394598 0.425424 0.431622 0.438389 0.504388 0.506045 0.550518 0.573301 0.578002 0.640061 0.647909 0.656979 0.680966 0.693629 0.721606 0.735496 0.776037 0.807928 0.838800 0.864389 0.898530 0.913096 0.964682 0.996303 1.060487 1.066361 1.094952 1.132367 1.250828 1.276449 1.328059 1.408291 1.475384 5.876824 5.899839 5.909617 8.815546 22.328453 22.442402 22.481111 22.629732 22.661546 31.449084 31.510596 31.541184 217.718386 137.016832 22.045930 22.045464 22.044955 15.957841 15.956696 15.957456 15.954096 15.955088 21.398084 20.479030 20.497059 20.497976 1.811418 1.967700 2.141597 2.518381 2.076844 1.541803 1.810653 1.805151 1.466669 1.605999 1.659428 1.397829 1.084347 1.744056 1.056320 1.692796 1.224036 1.465945 1.660716 2.402600 1.953160 2.012758 1.629032 1.954863 1.723090 1.881969 2.827530 1.319027 2.090293 1.291801 1.127095 1.466720 1.461196 1.196342 1.483026 1.439361 1.133353 1.182720 1.632678 1.206594 1.549769 1.250343 1.334512 1.805957 1.460658 1.404267 1.627382 2.181345 2.215929 2.417508 2.479664 2.481005 1.549912 1.944004 2.811647 1.993711 2.878509 3.385641 3.182429 2.080452 2.114955 2.203285 2.668952 2.110988 3.200735 2.624780 2.738142 2.691398 2.701015 2.695275 2.727248 3.075683 3.124818 2.725891 2.669213 3.039823 2.723801 2.820000 2.649888 2.668026 2.865742 3.691108 4.022406 4.004579 16.519099 16.520073 16.578010 34.863296 57.405092 57.409378 57.399388 57.386647 57.389811 80.071281 80.072255 80.070232 561.928631 8.149812104211D+02 PT273.500S 2018-04-16T05:08:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C H H H H H H 0.024207 -0.082545 0.007780 -0.612638 0.036013 0.215064 -0.292570 -0.750268 -0.176795 0.252772 0.243041 0.246355 0.242958 0.332421 0.314205 0.00000 -10.00394 -9.98703 -9.93172 -9.89276 -9.18059 -7.00628 -6.99301 -6.99204 -0.92881 -0.87397 -0.81800 -0.76815 -0.72009 -0.66620 -0.59422 -0.57406 -0.52089 -0.48927 -0.45231 -0.43599 -0.41214 -0.39730 -0.36472 -0.36418 -0.34627 -0.33700 -0.28575 -0.26859 -0.25617 -0.24787 -0.21849 -0.21356 -0.06843 -0.05687 -0.01702 0.04517 0.06767 0.09346 0.11052 0.12372 0.14864 0.14977 0.17704 0.18269 0.18501 0.21029 0.23309 0.24585 0.25783 0.26918 0.27081 0.32154 0.33504 0.34193 0.34538 0.35328 0.37162 0.38551 0.39193 0.39460 0.42542 0.43162 0.43839 0.50439 0.50605 0.55052 0.57330 0.57800 0.64006 0.64791 0.65698 0.68097 0.69363 0.72161 0.73550 0.77604 0.80793 0.83880 0.86439 0.89853 0.91310 0.96468 0.99630 1.06049 1.06636 1.09495 1.13237 1.25083 1.27645 1.32806 1.40829 1.47538 5.87682 5.89984 5.90962 8.81555 22.32845 22.44240 22.48111 22.62973 22.66155 31.44908 31.51060 31.54118 217.71839 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 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 -100.70158 -14.03712 -14.00806 -14.00734 -10.00806 -10.00394 -9.98703 -9.93172 -9.89276 -9.18059 -7.00628 -6.99301 -6.99204 -0.92881 -0.87397 -0.81800 -0.76815 -0.72009 -0.66620 -0.59422 -0.57406 -0.52089 -0.48927 -0.45231 -0.43599 -0.41214 -0.39730 -0.36472 -0.36418 -0.34627 -0.33700 -0.28575 -0.26859 -0.25617 -0.24787 -0.21849 -0.21356 -0.06843 -0.05687 -0.01702 0.04517 0.06767 0.09346 0.11052 0.12372 0.14864 0.14977 0.17704 0.18269 0.18501 0.21029 0.23309 0.24585 0.25783 0.26918 0.27081 0.32154 0.33504 0.34193 0.34538 0.35328 0.37162 0.38551 0.39193 0.39460 0.42542 0.43162 0.43839 0.50439 0.50605 0.55052 0.57330 0.57800 0.64006 0.64791 0.65698 0.68097 0.69363 0.72161 0.73550 0.77604 0.80793 0.83880 0.86439 0.89853 0.91310 0.96468 0.99630 1.06049 1.06636 1.09495 1.13237 1.25083 1.27645 1.32806 1.40829 1.47538 5.87682 5.89984 5.90962 8.81555 22.32845 22.44240 22.48111 22.62973 22.66155 31.44908 31.51060 31.54118 217.71839 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00129 0.00000 0.00008 0.00254 -0.00418 -0.01194 0.02502 0.01829 -0.00129 0.00619 -0.00982 0.00098 0.00612 0.00568 -0.00145 0.00000 0.00619 0.00036 -0.00382 -0.00160 -0.00001 0.00000 -0.00038 0.00023 0.00000 -0.00001 0.00148 -0.00001 0.00002 -0.01020 -0.00107 -0.00001 0.00139 -0.00056 0.00208 -0.00413 -0.00149 -0.00011 0.00371 0.00148 0.00505 -0.00146 0.00004 -0.00092 0.00027 0.00004 -0.00127 0.00005 -0.00005 -0.00479 -0.00637 0.00584 -0.00465 -0.00053 -0.00307 -0.00004 0.00286 0.00597 0.00120 -0.00679 -0.00524 -0.00876 0.00017 0.00049 0.00284 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0.16029 0.01847 -0.08415 -0.38014 -0.13701 0.00309 -0.12440 0.19541 0.35576 -0.01260 -0.00401 1.17567 0.19303 1.64660 -0.38810 1.37776 -0.55959 -0.87260 -1.18125 0.49567 -0.53747 -0.27708 -0.16187 -0.53023 -0.33791 0.01107 0.01861 0.59656 -0.00086 -0.59713 -0.00010 0.01657 -0.00101 -0.11019 -0.01223 0.01439 0.05826 -0.01488 0.01465 -0.01591 0.01268 -0.01089 -0.02285 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74385 1.22400 0.97486 1.01003 1.09244 0.91726 1.78256 1.80295 1.80175 0.22890 0.22720 0.22790 0.66552 0.92703 0.90488 0.58039 0.95578 0.97181 1.15972 0.83035 0.88632 0.72755 1.13518 0.91646 0.89007 0.30565 -0.08014 0.30874 1.15971 0.83036 0.88478 0.73268 1.00313 1.05311 0.89197 0.02557 0.10011 0.29150 1.15906 0.83134 0.81938 0.74027 0.97802 0.97531 1.20157 0.21422 0.16949 0.53362 1.17453 0.81416 0.78751 0.33882 0.84746 0.92757 0.73526 0.16274 -0.01789 0.20819 1.17447 0.81418 0.78295 0.23984 0.90459 0.86322 0.76530 0.08812 -0.03876 0.18572 1.17426 0.81423 0.74568 0.46932 0.88155 0.93203 0.84196 0.00095 0.16160 0.25723 1.17418 0.81431 0.72800 0.70693 0.94181 0.86749 0.93175 0.21447 0.14380 0.21369 1.17448 0.81409 0.76485 0.53605 0.80067 0.92329 0.79506 -0.00767 0.12331 0.22837 0.50805 0.23846 0.50444 0.25379 0.50776 0.24879 0.50462 0.25300 0.48569 0.17743 0.49247 0.18555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C H H H H H H -0.039110 -0.079904 0.027091 -0.622260 0.021649 0.220354 -0.278802 -0.736433 -0.152502 0.253485 0.241764 0.243445 0.242370 0.336877 0.321975 0.00000 1.34057963e+00 1.20136774e+00 -6.54621540e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4074 3.0536 -0.1664 4.5785 -62.5670 -46.7687 -61.2892 3.0704 0.2637 0.1397 -5.6921 10.1063 -4.4142 3.0704 0.2637 0.1397 85.6451 16.1392 -12.8812 40.9321 15.4406 -5.8662 17.1967 -7.6370 -4.4566 -0.7949 -1129.6147 -656.3855 -74.4682 88.0273 30.6715 74.2550 -4.8122 33.4875 -5.7526 -298.2005 -218.0292 -146.4381 -3.4790 10.3731 11.8724 0 -817.9071291 3.082E-9 2.2E-4 -4.2319289,7.5137798,-3.2818509,2.2827449,0.19607,0.1038633 C01 [X(C5H6Cl1N3)] 1.3405796 1.2013677 -0.0654622 @ 0.000319298 -0.000010663 -0.000022985 -0.000134321 -0.000201190 -0.000174381 -0.000254175 0.000194428 -0.000227607 -0.000023553 -0.000242788 -0.000002283 0.000590690 -0.000075609 0.000768015 -0.000242112 0.000166945 -0.000116847 0.000310817 0.000047728 0.000018823 -0.000255637 0.000386599 -0.000253547 -0.000459272 -0.000294381 -0.000048668 -0.000018220 0.000038632 0.000050759 0.000036160 -0.000130184 -0.000008013 0.000049550 -0.000070270 -0.000014158 0.000026549 0.000008959 0.000006801 0.000039854 0.000083217 0.000033222 0.000014371 0.000098576 -0.000009127 137.5266 AuxInfo=1/0/N:8,7,5,9,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:15ClN2N2NC3C3C3CC3HHHHHH/rB:;;;s2s3;s2s4;s6;s5;s1s3s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000286754 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.5266 0 1 AuxInfo=1/0/N:8,7,5,9,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:15ClN2N2NC3C3C3CC3HHHHHH/rB:;;;s2s3;s2s4;s6;s5;s1s3s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30599.inp" -scrdir="/scratch/" chk=000286754-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 000286754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 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 (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| 0.000752 0.000221 0.092546 0.026265 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.352202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.6614314791 110 252 110 37 37 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:8,7,5,9,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:15ClN2N2NC3C3C3CC3HHHHHH/rB:;;;s2s3;s2s4;s6;s5;s1s3s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 4.575773 0.000000 2.716284 2.427849 0.000000 5.237509 2.335216 4.159615 0.000000 3.991887 1.361345 1.377092 3.574822 0.000000 4.085369 1.378196 2.785890 1.375308 2.341406 0.000000 2.778947 2.450904 2.435997 2.458874 2.753983 1.429984 0.000000 5.167069 2.462687 2.458009 4.797160 1.506735 3.721089 4.260566 0.000000 1.831374 2.744560 1.342736 3.677254 2.305778 2.387451 1.401011 3.675297 0.000000 2.927247 3.448399 3.418865 2.767583 3.845326 2.218450 1.091442 5.351794 2.188603 0.000000 5.329293 3.178930 2.768158 5.455596 2.152256 4.348760 4.749003 1.104738 4.020753 5.816271 0.000000 6.084662 2.536965 3.376624 4.734122 2.150481 3.912150 4.764475 1.099569 4.454567 5.839034 1.801236 0.000000 5.284907 3.210458 2.730287 5.493252 2.153147 4.372167 4.749376 1.104105 3.996048 5.816947 1.773574 1.804292 0.000000 6.113480 2.479171 4.690875 1.018220 3.835008 2.058709 3.360918 4.813250 4.446118 3.775434 5.503816 4.517332 5.554107 0.000000 5.389885 3.278286 4.803980 1.015897 4.426414 2.097606 2.701118 5.733746 4.071492 2.590077 6.362735 5.732215 6.396217 1.763518 0.000000 C5H6ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:8,7,5,9,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:15ClN2N2NC3C3C3CC3HHHHHH/rB:;;;s2s3;s2s4;s6;s5;s1s3s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;; 1.8979983 1.0730109 0.6884420 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= 2485 NPrTT= 12452 LenC2= 2349 LenP2D= 8399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -817.731916337107 -817.729100717116 0.002815619991 -817.875244614233 -0.146143897117 -817.885769209849 -0.010524595616 -817.904694218379 -0.018925008530 -817.906948948089 -0.002254729710 -817.907111925047 -0.000162976958 -817.907136436994 -0.000024511947 -817.907142113946 -0.000005676952 -817.907140714284 0.000001399662 -817.907140827275 -0.000000112991 -817.907140771555 0.000000055720 -817.907140883685 -0.000000112130 -817.907140887090 -0.000000003406 -817.907140887301 -0.000000000210 -817.907140887341 -0.000000000040 -817.907140887339 0.000000000002 -817.907140887 17 8.149812908358e+02 -2.892248605684e+03 7.766987424819e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19634630. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19624072. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.63D-15 2.08D-09 XBig12= 2.22D+02 8.34D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 7.75D+01 1.74D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 5.21D-01 1.35D-01. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 6.40D-04 4.67D-03. 33 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 8.66D-08 4.22D-05. 7 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 1.06D-11 6.62D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 5.14D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.294 -3.634 102.594 0.047 0.091 38.853 219.031 -19.787 202.609 0.079 0.177 57.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT300.700S 2018-04-16T05:10:08.000+02:00 -100.70156 -14.03711 -14.00806 -14.00734 -10.00806 -10.00394 -9.98703 -9.93172 -9.89276 -9.18057 -7.00627 -6.99299 -6.99203 -0.92881 -0.87397 -0.81800 -0.76815 -0.72009 -0.66620 -0.59422 -0.57406 -0.52089 -0.48927 -0.45231 -0.43599 -0.41214 -0.39730 -0.36472 -0.36418 -0.34627 -0.33700 -0.28574 -0.26859 -0.25618 -0.24786 -0.21849 -0.21356 -0.06843 -0.05687 -0.01702 0.04518 0.06768 0.09345 0.11052 0.12373 0.14864 0.14977 0.17705 0.18272 0.18504 0.21025 0.23309 0.24596 0.25784 0.26918 0.27086 0.32155 0.33508 0.34186 0.34539 0.35329 0.37163 0.38550 0.39192 0.39459 0.42540 0.43162 0.43838 0.50438 0.50608 0.55053 0.57331 0.57799 0.64006 0.64789 0.65698 0.68101 0.69364 0.72162 0.73548 0.77605 0.80795 0.83881 0.86444 0.89853 0.91309 0.96469 0.99627 1.06048 1.06636 1.09493 1.13236 1.25084 1.27652 1.32804 1.40836 1.47541 5.87683 5.89978 5.90964 8.81555 22.32846 22.44240 22.48111 22.62973 22.66155 31.44909 31.51059 31.54118 217.71841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C H H H H H H -0.039098 -0.079980 0.027012 -0.622221 0.021776 0.220361 -0.278885 -0.736428 -0.152425 0.253479 0.241753 0.243455 0.242359 0.336882 0.321960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N N N C C C C C -0.039098 -0.079980 0.027012 0.036621 0.021776 0.220361 -0.025406 -0.008861 -0.152425 0.00000 1.11538725e+00 -1.41452579e+00 4.91372137e-03 1.12294035e+02 -3.63362954e+00 1.02594498e+02 4.71636451e-02 9.10625606e-02 3.88526056e+01 -0.0027 -0.0026 -0.0025 1.3609 4.2993 7.2205 49.7738 147.7678 176.0694 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 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 49.7205 147.7660 176.0685 212.6747 222.1245 284.8264 374.7857 436.5169 468.8656 526.1073 533.0251 576.9431 584.1637 637.2011 754.9718 826.0605 840.4144 909.6841 952.9573 998.5045 1050.6186 1076.0231 1125.2220 1279.2124 1332.1815 1379.7555 1399.1823 1413.3895 1454.6254 1466.7224 1526.1447 1564.7338 1622.0464 3001.4574 3083.9088 3135.6753 3185.6041 3548.0671 3703.0486 1.0270 5.8084 3.7906 5.4327 5.8836 2.8798 11.8202 1.1682 2.9825 1.1567 6.8077 3.4241 5.3410 5.8588 3.1851 6.6881 1.7324 6.9878 2.7397 1.7633 1.6045 2.0854 1.7890 5.9725 2.4876 1.9009 2.7310 3.1567 1.0474 1.2248 5.8504 3.9162 1.4836 1.0375 1.0967 1.1003 1.0945 1.0451 1.1047 0.0015 0.0747 0.0692 0.1448 0.1710 0.1376 0.9782 0.1311 0.3863 0.1886 1.1396 0.6715 1.0738 1.4016 1.0696 2.6889 0.7209 3.4070 1.4659 1.0358 1.0435 1.4226 1.3346 5.7583 2.6011 2.1321 3.1501 3.7154 1.3058 1.5524 8.0283 5.6493 2.2998 5.5067 6.1452 6.3739 6.5440 7.7515 8.9255 1.0319 0.1984 4.7502 8.3433 0.0274 9.7895 7.8520 163.5654 4.5857 143.9785 5.6732 1.6464 11.5486 7.5167 0.0280 78.8508 42.1943 19.7672 5.7808 9.3303 7.8121 8.9694 50.6856 65.6016 27.0881 17.6162 150.5581 47.1002 16.2263 7.2364 266.1156 303.3725 407.6689 5.9174 11.2336 11.3243 2.1447 96.7374 39.1083 17 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.45 0.26 -0.31 0.02 -0.01 0.52 0.41 -0.25 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.41 0.00 0.00 0.07 0.00 0.00 -0.26 0.00 0.00 -0.57 -0.06 -0.05 0.09 0.00 0.00 0.14 0.05 0.05 0.08 0.00 0.00 0.49 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.32 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 -0.50 0.21 0.18 -0.28 -0.01 -0.01 -0.46 -0.20 -0.17 -0.27 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.44 0.00 0.00 -0.20 0.00 0.00 -0.25 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.03 0.18 0.12 -0.17 -0.01 0.00 -0.32 -0.17 -0.11 -0.16 0.00 0.00 -0.18 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