Gaussian 09 GINC-KIMIK2030 CBGUSER 000234014 EM64L-G09RevD.01 18-Dec-2017 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 165.53999999999996 0 1 AuxInfo=1/0/N:9,11,8,10,7,1,5,4,6,3,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19ClNN2NNN2C3C3CC3C3HHHHHHHH/rB:;;s2;;;s2s3;s5s7;s2;s1s6s8;s3s6;s9;s9;s9;s4;s4;s5;s5;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12192.inp" -scrdir="/scratch/" chk=000234014.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 000234014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 11 10 4 7 9 7 11 15 16 8 17 18 10 11 8 10 12 13 14 19 1.7201 1.4506 1.4703 1.4978 1.3551 1.3638 1.0281 1.0313 1.4001 1.0138 1.0193 1.3493 1.3621 1.4401 1.4239 1.106 1.1011 1.1017 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 2 2 15 8 8 17 10 2 2 3 5 5 7 2 2 2 12 12 13 1 1 6 3 3 6 2 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 9 9 11 15 16 16 17 18 18 11 3 8 8 7 10 10 12 13 14 13 14 14 6 8 8 6 19 19 109.3375 110.8183 109.8861 118.3482 107.6933 106.2769 105.1926 116.1551 115.6903 111.645 117.0094 112.6489 125.7658 121.5834 123.1754 121.6947 114.7742 107.9126 115.0765 109.1708 108.4686 107.003 108.9109 116.889 119.458 123.6527 124.5894 117.6444 117.7643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 4 4 9 9 4 4 4 7 7 7 11 11 7 7 17 17 18 18 11 11 10 10 2 2 3 3 5 5 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 9 9 7 7 11 11 8 8 8 8 10 10 11 11 8 8 8 8 10 10 10 10 15 16 15 16 3 8 3 8 12 13 14 12 13 14 2 8 6 19 7 10 7 10 1 8 3 19 5 10 5 10 1 6 1 6 174.3725 -73.3119 53.1005 165.4161 136.4042 -43.0882 -101.7606 78.7469 178.7269 57.4736 -65.3134 57.7788 -63.4745 173.7385 -178.469 1.0476 0.808 -179.7131 160.5882 -26.6203 26.7797 -160.4288 -179.9944 -0.2062 -1.2324 179.2893 -9.5545 177.1984 170.9953 -2.2517 8.2648 -171.5182 -178.3777 1.8393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18782 LenC2= 3521 LenP2D= 12296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.38D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00550 0.01072 0.01178 0.01601 0.01748 0.01827 0.02020 0.02122 0.02246 0.02375 0.03017 0.04777 0.07120 0.07344 0.08621 0.12289 0.15666 0.15824 0.15969 0.16029 0.16081 0.16855 0.17422 0.21201 0.23183 0.24522 0.24644 0.25079 0.26096 0.26538 0.29171 0.32600 0.33120 0.33502 0.33528 0.33913 0.37128 0.38664 0.40604 0.41970 0.42974 0.43146 0.44195 0.46916 0.47350 0.50191 0.51491 0.52466 0.57476 1.20308 RFO step: Lambda=-7.65646673D-07. 1 2 3 0.00211403 0.00000426 0.00000000 0.00000421 0.00000113 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 3.49225 2.69809 2.66358 2.78329 2.57693 2.57018 1.95366 1.94819 2.60707 1.92344 1.94151 2.53045 2.56888 2.75186 2.68422 2.07712 2.09742 2.09219 2.06331 2.10323 2.04296 2.12065 2.07508 1.94496 1.92800 1.93568 2.08010 2.02538 2.17255 2.02186 2.01702 2.15230 2.11349 2.15639 2.15316 1.97354 1.88788 1.94007 1.91774 1.89719 1.92027 1.90062 2.04413 2.03486 2.20415 2.17816 2.05174 2.05327 1.88295 -2.24019 -1.06822 1.09182 -2.96170 0.20895 -0.01912 -3.13166 -3.12110 1.08052 -1.02456 0.21294 -1.86863 2.30948 -3.10971 0.00353 -0.01187 3.13510 -3.13990 0.01739 -0.10236 3.05494 3.13518 0.00493 0.00776 -3.13921 -0.00924 3.11809 -3.12022 0.00711 -0.01473 3.11557 3.14109 -0.01180 -0.00003 0.00002 -0.00002 0.00000 0.00005 0.00005 0.00005 -0.00004 0.00017 -0.00004 0.00011 0.00006 0.00002 -0.00017 -0.00008 -0.00002 0.00003 0.00000 0.00005 -0.00018 0.00003 0.00013 -0.00003 0.00008 0.00002 -0.00005 -0.00001 0.00010 -0.00009 0.00001 0.00033 -0.00035 0.00002 -0.00015 0.00008 0.00007 0.00003 0.00000 0.00005 -0.00001 -0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00004 0.00005 0.00011 0.00010 0.00003 0.00001 -0.00006 -0.00007 -0.00006 0.00005 0.00004 0.00004 -0.00004 -0.00003 0.00003 -0.00004 0.00003 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00005 0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00025 0.00018 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00014 0.00009 0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00006 -0.00020 0.00004 0.00003 -0.00011 0.00000 -0.00003 0.00008 -0.00001 -0.00014 -0.00004 0.00008 0.00004 -0.00013 0.00002 -0.00015 0.00013 0.00018 -0.00006 0.00004 -0.00013 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00006 -0.00001 -0.00005 -0.00031 -0.00043 0.00031 0.00019 -0.00001 0.00023 -0.00069 -0.00045 -0.00079 -0.00071 -0.00064 -0.00016 -0.00008 -0.00001 0.00043 0.00020 -0.00007 0.00029 0.00069 0.00117 -0.00018 0.00030 -0.00030 -0.00016 0.00004 -0.00032 -0.00010 -0.00053 0.00015 -0.00028 -0.00002 -0.00016 0.00042 0.00028 -0.00029 -0.00006 0.00004 -0.00020 0.00002 0.00006 0.00017 -0.00002 0.00041 0.00000 0.00034 0.00014 -0.00005 -0.00008 -0.00014 0.00001 0.00009 0.00001 0.00008 -0.00028 -0.00008 0.00011 0.00004 0.00063 0.00018 -0.00039 -0.00030 0.00019 -0.00028 0.00011 0.00034 -0.00024 -0.00009 -0.00009 -0.00011 0.00020 0.00007 -0.00026 0.00055 0.00012 -0.00036 -0.00013 0.00015 0.00003 -0.00018 -0.00006 0.00003 0.00005 -0.00127 -0.00120 0.00021 0.00029 0.00260 0.00230 0.00103 0.00073 -0.00573 -0.00576 -0.00579 -0.00418 -0.00422 -0.00425 -0.00066 -0.00037 0.00104 -0.00153 0.00218 0.00235 -0.00178 -0.00161 0.00059 -0.00017 -0.00077 0.00180 0.00006 -0.00010 -0.00027 -0.00043 -0.00019 0.00057 -0.00003 0.00072 -0.00029 -0.00031 0.00022 -0.00022 0.00005 0.00005 0.00020 -0.00005 0.00055 0.00009 0.00038 0.00015 -0.00006 -0.00006 -0.00016 0.00005 0.00010 0.00000 0.00008 -0.00023 -0.00028 0.00014 0.00007 0.00051 0.00018 -0.00042 -0.00023 0.00017 -0.00043 0.00007 0.00042 -0.00020 -0.00022 -0.00007 -0.00027 0.00032 0.00025 -0.00032 0.00060 -0.00001 -0.00034 -0.00018 0.00015 0.00007 -0.00022 0.00000 0.00002 -0.00001 -0.00158 -0.00162 0.00053 0.00048 0.00259 0.00253 0.00034 0.00028 -0.00652 -0.00647 -0.00643 -0.00435 -0.00430 -0.00426 -0.00023 -0.00017 0.00097 -0.00124 0.00287 0.00352 -0.00196 -0.00131 0.00029 -0.00033 -0.00073 0.00148 -0.00004 -0.00063 -0.00012 -0.00071 -0.00021 0.00041 0.00038 0.00100 3.49196 2.69778 2.66379 2.78306 2.57698 2.57024 1.95386 1.94815 2.60761 1.92354 1.94189 2.53060 2.56882 2.75180 2.68406 2.07717 2.09752 2.09219 2.06339 2.10301 2.04267 2.12079 2.07515 1.94547 1.92818 1.93526 2.07987 2.02555 2.17212 2.02193 2.01744 2.15210 2.11327 2.15632 2.15290 1.97387 1.88813 1.93976 1.91833 1.89718 1.91993 1.90044 2.04428 2.03493 2.20393 2.17815 2.05176 2.05327 1.88137 -2.24181 -1.06770 1.09230 -2.95911 0.21148 -0.01878 -3.13138 -3.12761 1.07405 -1.03099 0.20860 -1.87293 2.30522 -3.10994 0.00336 -0.01090 3.13386 -3.13703 0.02091 -0.10431 3.05363 3.13547 0.00460 0.00703 -3.13773 -0.00929 3.11746 -3.12035 0.00640 -0.01494 3.11598 3.14147 -0.01080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000079 0.007112 0.002114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177789e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 9 11 10 4 7 9 7 11 15 16 8 17 18 10 11 8 10 12 13 14 19 1.848 1.4278 1.4095 1.4729 1.3637 1.3601 1.0338 1.0309 1.3796 1.0178 1.0274 1.3391 1.3594 1.4562 1.4204 1.0992 1.1099 1.1071 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 4 4 7 7 2 2 15 8 8 17 10 2 2 3 5 5 7 2 2 2 12 12 13 1 1 6 3 3 6 2 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 9 9 11 15 16 16 17 18 18 11 3 8 8 7 10 10 12 13 14 13 14 14 6 8 8 6 19 19 120.5063 117.0527 121.5042 118.8935 111.4379 110.4664 110.9062 119.1811 116.0457 124.4778 115.8441 115.5668 123.3179 121.094 123.5518 123.3672 113.0757 108.1678 111.1581 109.8782 108.7009 110.0233 108.8973 117.1197 116.5889 126.2884 124.7991 117.5562 117.644 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 7 7 9 9 4 4 9 9 4 4 4 7 7 7 11 11 7 7 17 17 18 18 11 11 10 10 2 2 3 3 5 5 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 9 9 7 7 11 11 8 8 8 8 10 10 11 11 8 8 8 8 10 10 10 15 16 15 16 3 8 3 8 12 13 14 12 13 14 2 8 6 19 7 10 7 10 1 8 3 19 5 10 5 10 1 6 1 107.8849 -128.3536 -61.2048 62.5568 -169.6928 11.9721 -1.0956 -179.4307 -178.8258 61.909 -58.7032 12.2008 -107.0644 132.3233 -178.1734 0.202 -0.68 179.6279 -179.9033 0.9966 -5.8647 175.0353 179.6325 0.2826 0.4445 -179.8636 -0.5294 178.6536 -178.7756 0.4075 -0.8441 178.5088 179.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,11,8,10,7,1,5,4,6,3,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19ClNN2NNN2C3C3CC3C3HHHHHHHH/rB:;;s2;;;s2s3;s5s7;s2;s1s6s8;s3s6;s9;s9;s9;s4;s4;s5;s5;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.304910 0.000000 4.469891 2.352110 0.000000 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2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97463 1.00947 1.09319 0.90671 1.79297 1.79460 1.80115 0.22750 0.22735 0.22750 0.80551 0.82623 0.90247 0.73281 0.74624 0.93266 1.15961 0.83052 0.85539 0.80247 0.93535 1.04408 0.96084 0.14482 0.22219 0.16122 1.15978 0.83027 0.89384 0.72945 1.04079 1.04080 0.84279 0.02327 0.11700 0.27525 1.15952 0.83086 0.85523 0.83121 1.02073 1.02933 0.95986 0.27717 0.37704 0.23148 1.15919 0.83114 0.82858 0.78775 1.01183 0.94101 1.16789 0.17864 0.17271 0.52248 1.15975 0.83034 0.88991 0.71919 1.15630 0.92953 0.84663 0.24268 -0.10071 0.26221 1.17435 0.81408 0.76342 0.34415 0.84235 0.88194 0.83022 -0.02932 0.10804 0.24213 1.17437 0.81405 0.76493 0.29162 0.91285 0.85859 0.80551 -0.12505 0.04184 0.15539 1.17428 0.81429 0.73393 0.70434 0.91151 0.96492 0.80475 0.18447 0.23009 0.11355 1.17426 0.81409 0.75039 0.59229 0.86963 0.86936 0.86211 0.13163 0.03399 0.24235 1.17441 0.81431 0.77765 0.48334 0.84185 0.94246 0.78928 0.19479 0.16144 0.21548 0.50700 0.22968 0.51274 0.25967 0.51433 0.26487 0.50376 0.20630 0.50138 0.19579 0.49831 0.20647 0.48354 0.17924 0.51087 0.24132 -3.9826 -3.3243 -0.5609 5.2179 -70.3576 -69.9564 -69.5057 3.5628 0.0361 3.3987 -0.4177 -0.0165 0.4342 3.5628 0.0361 3.3987 -106.3899 4.7722 -23.3343 0.0427 -12.3314 -9.1078 -23.9135 6.1644 -1.2122 -9.3918 -1641.6001 -652.5696 -214.7905 67.1689 -40.0777 77.2614 42.4004 -41.8920 64.7055 -409.5874 -299.7497 -168.2746 33.8802 -29.7027 25.7935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,11,8,10,7,1,5,4,6,3,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19ClNN2NNN2C3C3CC3C3HHHHHHHH/rB:;;s2;;;s2s3;s5s7;s2;s1s6s8;s3s6;s9;s9;s9;s4;s4;s5;s5;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.310438 0.000000 4.568730 2.346324 0.000000 5.586486 1.427768 3.663002 0.000000 3.047785 2.993081 3.730111 2.725198 0.000000 2.732097 4.201692 2.410001 5.136328 3.716195 0.000000 4.110566 1.409503 1.363652 2.463410 2.498916 2.795895 0.000000 2.789731 2.522328 2.455851 2.945271 1.379600 2.462139 1.456219 0.000000 6.615406 1.472852 2.767880 2.473995 4.465090 5.067549 2.515085 3.871484 0.000000 1.848020 3.733730 2.720771 4.347647 2.465058 1.339057 2.399925 1.420428 4.907504 0.000000 3.990287 3.601867 1.360083 4.802248 4.152639 1.359395 2.345564 2.773449 4.125721 2.286495 0.000000 6.593389 2.094517 2.252882 3.382135 4.893620 4.655624 2.568034 4.019408 1.099162 4.784270 3.523154 0.000000 7.183130 2.140391 3.397254 2.795250 4.984734 5.662870 3.171407 4.465269 1.109907 5.505105 4.714064 1.795094 0.000000 7.299315 2.122254 3.639470 2.751139 4.967280 5.881807 3.301486 4.550208 1.107138 5.656812 4.970811 1.807558 1.803777 0.000000 6.141343 2.046050 4.167862 1.033833 3.336809 5.691874 3.078098 3.583230 2.749302 4.935865 5.319690 3.727033 2.642856 3.119911 0.000000 6.248936 2.032416 4.318932 1.030940 3.324920 5.857835 3.183092 3.668738 2.743721 5.067421 5.491953 3.707202 3.176425 2.590293 1.700676 0.000000 2.569060 4.009221 4.530258 3.674934 1.017842 4.011112 3.406710 2.075720 5.480244 2.673788 4.721285 5.874526 5.986258 5.972808 4.218565 4.212125 0.000000 4.071790 2.622673 4.006531 1.919724 1.027404 4.509298 2.653735 2.050266 4.052502 3.356113 4.708582 4.688266 4.493929 4.437296 2.508446 2.453545 1.809838 0.000000 4.833838 4.447386 2.101420 5.738406 5.244437 2.101768 3.323368 3.865293 4.692204 3.274172 1.091855 3.890251 5.227010 5.519823 6.212452 6.397651 5.796200 5.784361 0.000000 1.7644246 0.6559793 0.4814693 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18782 LenC2= 3499 LenP2D= 12191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.04D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -928.224993026881 -928.203068609469 0.021924417412 -928.367019596319 -0.163950986850 -928.379600869665 -0.012581273346 -928.392784471695 -0.013183602030 -928.394523734406 -0.001739262711 -928.394637863567 -0.000114129162 -928.394644612515 -0.000006748948 -928.394646828043 -0.000002215528 -928.394772343147 -0.000125515104 -928.394772494087 -0.000000150940 -928.394772453228 0.000000040859 -928.394772592896 -0.000000139667 -928.394772607034 -0.000000014139 -928.394772607686 -0.000000000652 -928.394772607723 -0.000000000037 -928.394772607716 0.000000000007 -928.394772607722 -0.000000000007 -928.394772608 18 9.252757910718e+02 -3.587976491600e+03 1.032977257396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56686479e+00 -1.30786107e+00 -2.20669770e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.032495426 -0.033207604 0.010203092 0.014379797 0.011633830 0.024365446 0.006611290 0.008063362 -0.001315938 -0.003575714 -0.023914968 -0.011869868 -0.000168164 0.003563799 -0.012109247 0.001028535 -0.000598128 -0.001644848 -0.005669198 0.007839881 -0.005926464 -0.009586417 -0.008561482 0.008022963 -0.004375627 0.011821390 -0.003284147 -0.025390579 0.036936016 -0.011639564 -0.003861588 0.001978506 0.001681530 0.000534861 -0.001912550 -0.002900686 0.002973777 -0.006468446 0.001227122 -0.002734818 -0.000400543 -0.001075539 -0.004919704 -0.001761273 0.004394460 0.004089346 -0.000390691 -0.001903723 0.011022987 -0.004070430 0.005969956 -0.011623694 0.005108019 -0.003670637 -0.001230516 -0.005658689 0.001476090 0.036936016 0.011406959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.430277678074 -928.430300550507 -0.000022872433 -928.430299453885 0.000001096622 -928.430300924603 -0.000001470719 -928.430300978996 -0.000000054392 -928.430300991689 -0.000000012693 -928.430300992923 -0.000000001234 -928.430300993097 -0.000000000174 -928.430300993123 -0.000000000026 -928.430300993124 -0.000000000001 -928.430300993 10 9.250263410479e+02 -3.572384133112e+03 1.025541784032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -100.694884 -14.068120 -14.056519 -14.003009 -14.000349 -13.998097 -9.991652 -9.981607 -9.970682 -9.952003 -9.933700 -9.173799 -6.999134 -6.986052 -6.985847 -0.945484 -0.906772 -0.842683 -0.827572 -0.766396 -0.746802 -0.692585 -0.645470 -0.593066 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0.84381 1.88923 0.27133 -0.88199 -0.29735 0.36784 -1.01529 0.16661 0.21536 -0.15385 0.20023 0.38826 0.03549 0.11522 0.27040 0.56701 -0.44686 0.10252 -0.08333 0.49001 -1.99013 -0.34352 -0.12240 0.10658 0.89395 0.63196 -0.68856 0.72060 -0.82453 -0.08849 0.09024 0.22013 -0.91910 0.61305 -0.49935 1.09325 0.37287 -0.48402 0.40318 -0.18138 -0.13861 -3.04952 -2.14424 0.85505 -1.10491 -0.69728 -0.61713 0.42063 -0.00185 -0.01110 -0.02869 -0.16104 -0.18511 -0.01813 0.00879 0.01336 0.05450 -0.01374 -0.04473 0.01210 -0.08606 -0.03136 -0.03422 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97473 1.01026 1.08879 0.91873 1.79028 1.79539 1.80167 0.22840 0.22793 0.22802 0.76267 0.82852 0.90274 0.74444 0.81923 0.97354 1.15914 0.83120 0.81454 0.70060 0.94300 0.86245 1.25407 0.09555 0.05546 0.43592 1.15966 0.83043 0.87891 0.72837 1.06547 1.00068 0.89043 0.14673 0.10467 0.30288 1.15938 0.83109 0.83798 0.80603 1.14246 0.91827 0.98066 0.45356 0.24465 0.22088 1.15906 0.83132 0.81603 0.75668 1.02621 0.95281 1.17375 0.21502 0.20047 0.52301 1.15971 0.83039 0.88650 0.71699 1.12896 0.94178 0.87573 0.21477 -0.07675 0.26721 1.17435 0.81421 0.77119 0.23115 0.84099 0.88734 0.83078 -0.02703 0.03654 0.19687 1.17433 0.81413 0.76178 0.27269 0.90730 0.85236 0.82959 -0.14056 0.02939 0.17931 1.17425 0.81436 0.73404 0.69892 0.85695 0.89715 0.93424 0.14973 0.17406 0.18978 1.17433 0.81418 0.74077 0.62073 0.81426 0.86288 0.87317 0.09899 0.06148 0.24597 1.17438 0.81434 0.77562 0.46803 0.83066 0.94496 0.80585 0.20316 0.14983 0.21688 0.49999 0.20095 0.51005 0.27463 0.51118 0.27420 0.49529 0.20362 0.49636 0.19612 0.48805 0.20356 0.46860 0.15246 0.51554 0.24082 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N N C C C C C H H H H H H H H -0.063155 -0.151926 -0.108244 -0.594968 -0.654360 0.054720 0.243616 0.319683 -0.623474 -0.306765 -0.383712 0.299059 0.215319 0.214623 0.301093 0.307521 0.308392 0.378936 0.243641 0.00000 -2.73291062e+00 -1.16142076e+00 -1.32396978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9464 -2.9520 -0.3365 7.5551 -68.7548 -66.1346 -72.2227 3.7815 -0.2903 0.7454 0.2826 2.9028 -3.1854 3.7815 -0.2903 0.7454 -146.0214 17.8855 -3.6277 -24.6326 -9.7381 -4.9462 -26.5234 8.2070 -3.9278 1.8047 -1909.9874 -715.3007 -128.0930 123.5590 28.9681 119.1339 -59.6058 29.6626 -87.4677 -424.0832 -329.7968 -153.2581 -25.1514 9.1289 43.6156 0 -928.430301 4.29E-9 8.198E-5 0.2100984,2.1581396,-2.3682381,2.8114832,-0.2158096,0.5541661 C01 [X(C5H8Cl1N5)] -2.7329106 -1.1614208 -0.132397 @ -0.000025107 0.000012162 0.000002605 0.000030652 -0.000025670 -0.000385573 0.000062257 0.000007718 -0.000013793 0.000086172 0.000016511 0.000168646 -0.000024696 0.000023040 -0.000121808 -0.000018831 0.000037963 -0.000007003 -0.000014898 0.000016235 0.000093316 0.000069131 0.000247386 0.000113221 0.000060311 -0.000059288 0.000033981 -0.000025232 -0.000115478 -0.000056195 0.000035342 -0.000025015 0.000114250 -0.000031973 -0.000002754 -0.000002652 -0.000035032 -0.000012619 0.000016278 -0.000013058 0.000043495 0.000014561 -0.000050966 -0.000058788 0.000008406 0.000015870 -0.000016913 0.000045920 -0.000053847 -0.000020950 0.000042533 -0.000080910 -0.000121489 -0.000032747 0.000014817 0.000054455 -0.000033946 165.53999999999996 AuxInfo=1/0/N:9,11,8,10,7,1,5,4,6,3,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19ClNN2NNN2C3C3CC3C3HHHHHHHH/rB:;;s2;;;s2s3;s5s7;s2;s1s6s8;s3s6;s9;s9;s9;s4;s4;s5;s5;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000234014 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.53999999999996 0 1 AuxInfo=1/0/N:9,11,8,10,7,1,5,4,6,3,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19ClNN2NNN2C3C3CC3C3HHHHHHHH/rB:;;s2;;;s2s3;s5s7;s2;s1s6s8;s3s6;s9;s9;s9;s4;s4;s5;s5;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12872.inp" -scrdir="/scratch/" chk=000234014-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 000234014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000085 0.115706 0.039088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.907227e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.3856747697 134 308 134 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,11,8,10,7,1,5,4,6,3,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19ClNN2NNN2C3C3CC3C3HHHHHHHH/rB:;;s2;;;s2s3;s5s7;s2;s1s6s8;s3s6;s9;s9;s9;s4;s4;s5;s5;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.310439 0.000000 4.568730 2.346324 0.000000 5.586486 1.427769 3.663002 0.000000 3.047785 2.993082 3.730111 2.725199 0.000000 2.732097 4.201692 2.410001 5.136328 3.716195 0.000000 4.110566 1.409504 1.363652 2.463410 2.498916 2.795895 0.000000 2.789732 2.522328 2.455851 2.945270 1.379601 2.462139 1.456219 0.000000 6.615406 1.472851 2.767881 2.473995 4.465090 5.067549 2.515086 3.871483 0.000000 1.848020 3.733731 2.720771 4.347647 2.465057 1.339057 2.399925 1.420428 4.907505 0.000000 3.990287 3.601867 1.360082 4.802248 4.152639 1.359395 2.345564 2.773448 4.125721 2.286496 0.000000 6.593390 2.094517 2.252883 3.382135 4.893620 4.655624 2.568034 4.019408 1.099162 4.784271 3.523154 0.000000 7.183130 2.140390 3.397254 2.795250 4.984735 5.662870 3.171407 4.465269 1.109907 5.505106 4.714063 1.795094 0.000000 7.299315 2.122254 3.639471 2.751140 4.967281 5.881808 3.301486 4.550208 1.107139 5.656813 4.970811 1.807558 1.803778 0.000000 6.141343 2.046050 4.167863 1.033833 3.336809 5.691874 3.078098 3.583229 2.749301 4.935865 5.319690 3.727032 2.642856 3.119911 0.000000 6.248936 2.032416 4.318933 1.030940 3.324920 5.857836 3.183092 3.668738 2.743721 5.067421 5.491952 3.707202 3.176425 2.590293 1.700676 0.000000 2.569060 4.009221 4.530258 3.674934 1.017842 4.011112 3.406710 2.075720 5.480244 2.673787 4.721284 5.874526 5.986258 5.972808 4.218565 4.212125 0.000000 4.071790 2.622674 4.006532 1.919724 1.027404 4.509298 2.653735 2.050266 4.052503 3.356113 4.708582 4.688267 4.493929 4.437297 2.508446 2.453546 1.809838 0.000000 4.833838 4.447386 2.101419 5.738407 5.244437 2.101768 3.323367 3.865293 4.692205 3.274172 1.091856 3.890251 5.227010 5.519824 6.212452 6.397652 5.796200 5.784362 0.000000 C5H8ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53999999999996 AuxInfo=1/0/N:9,11,8,10,7,1,5,4,6,3,2/CRV:2.3,3.3,4.3,5.3,9.2,10.2/rA:19ClNN2NNN2C3C3CC3C3HHHHHHHH/rB:;;s2;;;s2s3;s5s7;s2;s1s6s8;s3s6;s9;s9;s9;s4;s4;s5;s5;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.7644244 0.6559793 0.4814692 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= 3741 NPrTT= 18782 LenC2= 3499 LenP2D= 12191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.04D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -928.268093355988 -928.218806184951 0.049287171037 -928.396920762528 -0.178114577577 -928.400652594000 -0.003731831472 -928.424899301136 -0.024246707136 -928.429768030171 -0.004868729035 -928.430162258713 -0.000394228542 -928.430178054617 -0.000015795904 -928.430189346413 -0.000011291797 -928.430267903297 -0.000078556884 -928.430267639120 0.000000264177 -928.430268163332 -0.000000524212 -928.430268241259 -0.000000077927 -928.430268267741 -0.000000026482 -928.430268268388 -0.000000000647 -928.430268268511 -0.000000000123 -928.430268268524 -0.000000000013 -928.430268268527 -0.000000000003 -928.430268269 18 9.250262917891e+02 -3.572383905811e+03 1.025541670984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 3.45D+02 1.31D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 1.27D+02 1.89D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 7.44D-01 1.79D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 1.08D-03 3.94D-03. 44 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 2.15D-07 5.26D-05. 8 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 1.95D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 2.16D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.810 1.948 119.174 -0.283 0.720 49.036 278.674 10.955 267.523 1.239 3.774 74.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT575.900S 2017-12-18T22:25:10.000+01:00 -100.69489 -14.06812 -14.05652 -14.00300 -14.00034 -13.99810 -9.99165 -9.98161 -9.97069 -9.95200 -9.93370 -9.17381 -6.99915 -6.98606 -6.98586 -0.94548 -0.90677 -0.84268 -0.82757 -0.76640 -0.74680 -0.69259 -0.64547 -0.59307 -0.56100 -0.51694 -0.49896 -0.49115 -0.46583 -0.44747 -0.43224 -0.40697 -0.40287 -0.38414 -0.37282 -0.35707 -0.31553 -0.30591 -0.26724 -0.26261 -0.25440 -0.24714 -0.22338 -0.20168 -0.16992 -0.04981 -0.03797 -0.01314 0.02319 0.06126 0.08847 0.08978 0.09556 0.10703 0.12665 0.14674 0.16107 0.16185 0.16630 0.18910 0.19785 0.21698 0.22392 0.22583 0.24588 0.27285 0.27889 0.28980 0.29654 0.30147 0.32333 0.32792 0.34960 0.35970 0.37631 0.41154 0.42165 0.43304 0.44248 0.46553 0.47016 0.49008 0.51226 0.52758 0.55802 0.56811 0.58478 0.59651 0.60748 0.62866 0.65827 0.67246 0.69390 0.69980 0.72758 0.74103 0.75137 0.80250 0.81980 0.83682 0.87738 0.89134 0.89745 0.91203 0.92732 1.01268 1.03968 1.06276 1.08876 1.11559 1.13787 1.15691 1.19002 1.20194 1.32453 1.38985 1.40772 1.45675 1.51318 5.88526 5.92056 5.92734 8.82045 22.31742 22.48219 22.54717 22.56383 22.66956 31.40076 31.46750 31.50035 31.52373 31.55709 217.72113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N N C C C C C H H H H H H H H -0.063141 -0.151989 -0.108335 -0.594978 -0.654398 0.054713 0.243750 0.319738 -0.623421 -0.306753 -0.383722 0.299051 0.215293 0.214621 0.301089 0.307528 0.308372 0.378946 0.243638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N N N N N C C C C C -0.063141 -0.151989 -0.108335 0.013639 0.032920 0.054713 0.243750 0.319738 0.105544 -0.306753 -0.140084 0.00000 -2.49436613e+00 -1.61304017e+00 1.07592333e-01 1.45810339e+02 1.94831729e+00 1.19173703e+02 -2.82822009e-01 7.20023117e-01 4.90355887e+01 -24.0114 -11.2403 -4.5704 0.0012 0.0013 0.0017 3.3187 66.9753 115.3060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.8851 66.9677 115.3030 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