Gaussian 09 GINC-KIMIK2069 CBGUSER 000099418 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 177.54739999999993 0 1 AuxInfo=1/0/N:12,9,7,11,10,6,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,12.1/rA:20ClO1NNN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s6;s2s3s4;s7;s1s9;s5s10;s4;s3;s7;s9;s4;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15470.inp" -scrdir="/scratch/" chk=000099418.chk nprocshared=4 mem=3GB #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 000099418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 11 12 12 12 10 8 6 8 13 8 12 16 6 11 7 9 14 10 15 11 17 18 19 20 1.715 1.2286 1.3998 1.4068 1.0171 1.3986 1.4448 1.0152 1.3519 1.3518 1.3855 1.3906 1.0851 1.3904 1.0867 1.3856 1.0858 1.0924 1.0927 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 8 12 6 3 3 5 6 6 9 2 2 3 7 7 10 1 1 9 5 5 10 4 4 4 18 18 19 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 13 13 12 16 16 11 5 7 7 9 14 14 3 4 4 10 15 15 9 11 11 10 17 17 18 19 20 19 20 20 128.3228 115.8064 115.8708 123.0722 118.7246 118.1422 116.3684 118.5039 117.4555 124.0405 117.9052 122.0983 119.9965 126.1275 123.1274 110.7451 119.7354 119.3839 120.8807 121.0352 121.0609 117.9038 124.0468 114.4949 121.4584 108.5119 110.5176 108.3324 110.0884 109.7367 109.6221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 6 6 13 13 12 12 16 16 8 8 8 16 16 16 11 11 6 6 3 3 5 5 6 6 14 14 7 7 15 15 1 1 9 9 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 11 11 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 7 5 7 2 4 2 4 2 3 2 3 18 19 20 18 19 20 3 7 10 17 9 14 9 14 10 15 10 15 1 11 1 11 5 17 5 17 -0.0287 -179.9571 179.9338 0.0054 0.0053 179.985 -179.9572 0.0225 -0.0188 -179.9992 -177.1246 2.895 151.8318 31.0316 -89.083 -31.0464 -151.8467 88.0387 -179.9204 0.0029 -0.0195 179.9707 179.9308 -0.0483 0.0068 -179.9724 -0.0007 -179.9778 179.9789 0.0018 -179.9073 -0.0141 0.0693 179.9625 179.9185 -0.0711 0.0253 -179.9642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3832 LenP2D= 13130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.27D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00624 0.01388 0.01469 0.01704 0.01718 0.02213 0.02219 0.02234 0.02253 0.02257 0.02293 0.02317 0.02655 0.05435 0.07370 0.07851 0.14012 0.15384 0.15517 0.15888 0.15997 0.16153 0.16293 0.16968 0.17490 0.20557 0.21786 0.22552 0.24137 0.24977 0.25122 0.26636 0.26921 0.28230 0.34109 0.34445 0.35189 0.35237 0.35331 0.35471 0.39211 0.41714 0.43836 0.44844 0.44937 0.45597 0.46145 0.46691 0.47143 0.49095 0.52432 0.57287 0.88614 RFO step: Lambda=-1.95267869D-07. 1 2 3 0.00138798 0.00000247 0.00000000 0.00000184 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 3.43980 2.37495 2.66208 2.70958 1.93035 2.63562 2.77185 1.92891 2.57871 2.56871 2.69214 2.66101 2.06996 2.66465 2.06668 2.66446 2.06913 2.08875 2.08150 2.09063 2.18408 2.03803 2.04372 2.11556 2.07359 2.07267 2.06809 2.05395 2.09071 2.13777 2.07305 2.11125 2.09872 2.17136 2.16770 1.94298 2.06287 2.11025 2.10989 2.09704 2.09349 2.09265 2.13147 2.03658 2.11504 1.94035 1.87756 1.94811 1.90559 1.90325 1.88774 0.55275 -2.62949 -2.79447 0.30648 0.43891 -2.75228 -2.49646 0.59554 0.05370 -3.03842 -2.86450 0.32657 2.22899 0.14344 -1.92482 -1.13589 3.06175 0.99349 3.12134 0.02158 -0.03100 3.12511 -3.09468 0.06639 0.00424 -3.11788 -0.02052 3.14028 3.10174 -0.02064 -3.13301 0.01177 -0.01063 3.13415 -3.12382 0.00261 0.01458 3.14102 0.00002 0.00000 -0.00001 -0.00013 0.00000 0.00007 0.00002 0.00001 -0.00004 0.00014 0.00010 -0.00004 0.00000 0.00010 0.00000 -0.00007 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00013 -0.00006 0.00003 -0.00010 0.00001 0.00016 0.00011 0.00001 -0.00004 0.00014 0.00011 0.00003 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00005 0.00010 0.00020 -0.00011 -0.00006 0.00004 0.00011 -0.00021 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00011 -0.00010 0.00020 -0.00002 0.00004 -0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00005 0.00003 -0.00031 -0.00021 0.00063 0.00009 -0.00004 -0.00016 -0.00034 -0.00009 -0.00022 0.00003 0.00009 -0.00004 -0.00002 -0.00016 -0.00025 -0.00012 0.00003 0.00016 0.00362 0.00383 0.00380 0.00338 0.00359 0.00356 0.00012 -0.00014 0.00011 0.00009 -0.00017 -0.00022 0.00009 0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00014 0.00001 0.00013 0.00000 -0.00018 -0.00016 -0.00005 -0.00002 0.00009 -0.00001 -0.00001 -0.00033 0.00001 0.00010 0.00004 0.00002 -0.00010 0.00030 0.00021 -0.00013 0.00000 0.00022 0.00001 -0.00022 -0.00001 0.00004 -0.00002 -0.00003 0.00020 0.00003 0.00002 -0.00012 0.00007 -0.00007 -0.00003 0.00019 -0.00021 0.00006 -0.00009 0.00001 0.00008 0.00027 -0.00005 -0.00024 0.00007 0.00004 -0.00011 -0.00012 0.00011 0.00001 -0.00003 -0.00021 0.00023 0.00007 0.00012 -0.00023 0.00003 0.00001 0.00000 -0.00247 -0.00143 -0.00102 0.00002 0.00152 0.00123 0.00006 -0.00023 0.00027 0.00055 0.00093 0.00121 0.00025 0.00009 0.00015 -0.00039 -0.00055 -0.00049 0.00102 -0.00003 -0.00034 0.00065 -0.00074 -0.00091 0.00035 0.00018 -0.00028 -0.00026 -0.00011 -0.00009 -0.00011 -0.00007 -0.00013 -0.00009 0.00044 -0.00061 0.00040 -0.00064 0.00022 -0.00007 0.00001 -0.00043 0.00001 0.00026 0.00015 0.00003 -0.00015 0.00044 0.00032 -0.00010 -0.00001 0.00026 0.00001 -0.00026 -0.00001 0.00004 0.00003 0.00008 0.00039 -0.00009 -0.00004 -0.00008 0.00018 -0.00028 -0.00004 0.00020 -0.00020 0.00005 -0.00007 0.00001 0.00007 0.00016 -0.00015 -0.00004 0.00004 0.00008 -0.00013 -0.00015 0.00013 0.00002 -0.00001 -0.00026 0.00026 -0.00024 -0.00009 0.00039 0.00012 -0.00002 -0.00017 -0.00281 -0.00152 -0.00123 0.00005 0.00161 0.00119 0.00004 -0.00039 0.00002 0.00043 0.00096 0.00137 0.00387 0.00392 0.00395 0.00300 0.00305 0.00308 0.00115 -0.00017 -0.00023 0.00074 -0.00091 -0.00113 0.00044 0.00022 -0.00031 -0.00028 -0.00009 -0.00006 0.00003 -0.00006 0.00001 -0.00009 0.00025 -0.00076 0.00035 -0.00067 3.44001 2.37488 2.66210 2.70915 1.93037 2.63588 2.77200 1.92894 2.57857 2.56915 2.69246 2.66091 2.06995 2.66491 2.06669 2.66420 2.06912 2.08879 2.08152 2.09071 2.18448 2.03795 2.04368 2.11548 2.07377 2.07239 2.06804 2.05416 2.09050 2.13782 2.07298 2.11126 2.09879 2.17153 2.16755 1.94295 2.06292 2.11034 2.10977 2.09689 2.09362 2.09267 2.13146 2.03632 2.11530 1.94011 1.87747 1.94850 1.90571 1.90323 1.88758 0.54994 -2.63102 -2.79570 0.30653 0.44052 -2.75109 -2.49642 0.59515 0.05372 -3.03799 -2.86354 0.32793 2.23286 0.14736 -1.92087 -1.13289 3.06479 0.99656 3.12249 0.02141 -0.03123 3.12585 -3.09559 0.06525 0.00467 -3.11766 -0.02083 3.14001 3.10165 -0.02070 -3.13298 0.01171 -0.01063 3.13406 -3.12357 0.00185 0.01493 3.14035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000031 0.006866 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.720086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 11 12 12 12 10 8 6 8 13 8 12 16 6 11 7 9 14 10 15 11 17 18 19 20 1.8203 1.2568 1.4087 1.4338 1.0215 1.3947 1.4668 1.0207 1.3646 1.3593 1.4246 1.4081 1.0954 1.4101 1.0936 1.41 1.0949 1.1053 1.1015 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 A30 A31 6 6 8 8 8 12 6 3 3 5 6 6 9 2 2 3 7 7 10 1 1 9 5 5 10 4 4 4 18 18 19 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 13 13 12 16 16 11 5 7 7 9 14 14 3 4 4 10 15 15 9 11 11 10 17 17 18 19 20 19 20 20 125.1386 116.7707 117.0963 121.2125 118.8079 118.7552 118.4926 117.6829 119.7886 122.4853 118.7772 120.9657 120.2477 124.4099 124.2 111.3247 118.194 120.9087 120.888 120.1518 119.9481 119.8998 122.124 116.6876 121.183 111.1738 107.5765 111.6184 109.1823 109.0483 108.1597 -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 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 8 8 13 13 6 6 13 13 12 12 16 16 8 8 8 16 16 16 11 11 6 6 3 3 5 5 6 6 14 14 7 7 15 15 1 1 9 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 11 11 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 7 5 7 2 4 2 4 2 3 2 3 18 19 20 18 19 20 3 7 10 17 9 14 9 14 10 15 10 15 1 11 1 11 5 17 5 31.6703 -150.6588 -160.1111 17.5598 25.1474 -157.6941 -143.0366 34.1218 3.0767 -174.0888 -164.1236 18.7109 127.7116 8.2185 -110.2843 -65.0816 175.4253 56.9225 178.8398 1.2362 -1.7761 179.0554 -177.3122 3.8037 0.2427 -178.6415 -1.1759 179.9251 177.7165 -1.1825 -179.5084 0.6745 -0.6091 179.5738 -178.9819 0.1497 0.8355 -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 0 177.54739999999993 AuxInfo=1/0/N:12,9,7,11,10,6,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,12.1/rA:20ClO1NNN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s6;s2s3s4;s7;s1s9;s5s10;s4;s3;s7;s9;s4;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.787709 0.000000 5.843015 2.350867 0.000000 8.078590 2.311628 2.308522 0.000000 3.983448 2.811758 2.364998 4.280736 0.000000 4.443222 3.001042 1.399800 3.669301 1.351894 0.000000 3.994118 4.362635 2.380672 4.654605 2.417518 1.385542 0.000000 6.807594 1.228556 1.406834 1.398631 2.918533 2.526043 3.730629 0.000000 2.707943 5.312513 3.646602 5.953530 2.795222 2.378420 1.390582 4.898766 0.000000 1.714952 5.218249 4.128419 6.374705 2.417547 2.728712 2.405181 5.129400 1.390397 0.000000 2.704242 4.103179 3.581311 5.620060 1.351802 2.297458 2.728609 4.268312 2.378283 1.385587 0.000000 9.306356 2.864248 3.686965 1.444814 5.383485 4.985586 6.061167 2.499820 7.324212 7.628662 6.734470 0.000000 6.350226 3.204492 1.017063 2.378694 3.257922 2.057524 2.501147 2.064528 3.885512 4.654389 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22405 0.97437 1.00977 1.08850 0.92447 1.78395 1.80247 1.80258 0.22819 0.22687 0.22754 0.69186 0.92526 0.91928 0.54438 0.92309 0.96242 1.13248 0.85921 0.97588 0.83351 1.30861 1.03941 1.05406 0.42337 0.20047 0.38043 1.15907 0.83117 0.82123 0.72986 0.96980 0.97606 1.19962 0.15090 0.12944 0.49872 1.15909 0.83128 0.81811 0.68976 0.94970 0.95976 1.22193 0.12060 0.15222 0.52234 1.15975 0.83025 0.89378 0.74106 1.03602 1.04871 0.85092 0.05091 0.08094 0.27439 1.17432 0.81419 0.77745 0.20903 0.85575 0.92131 0.81112 -0.04222 0.03188 0.18657 1.17426 0.81413 0.74954 0.49253 0.92420 0.93398 0.81108 0.04088 0.17206 0.25400 1.17443 0.81444 0.79248 0.09346 0.85202 0.87302 0.79318 0.10916 0.05576 0.14941 1.17437 0.81409 0.75890 0.46646 0.94175 0.93168 0.75372 0.03691 0.00058 0.21320 1.17428 0.81402 0.75010 0.58598 0.81445 0.95838 0.86325 -0.06778 -0.04795 0.26119 1.17437 0.81407 0.76762 0.47711 0.87248 0.97568 0.76244 0.16368 0.16262 0.20221 1.17421 0.81444 0.73638 0.67559 0.80097 0.94234 0.96546 0.09315 0.18323 0.21162 0.50385 0.20951 0.51831 0.25056 0.51559 0.22415 0.50441 0.21341 0.51728 0.21306 0.51704 0.27027 0.50925 0.22170 0.51708 0.24614 -2.0476 -6.1967 0.0253 6.5263 -67.0556 -71.5625 -79.0381 8.3965 0.0617 -0.2297 5.4965 0.9896 -6.4861 8.3965 0.0617 -0.2297 -164.5399 -28.6315 0.6897 -16.5878 -31.3213 -1.2777 -26.7976 1.1470 -0.5613 0.6602 -3864.8384 -409.5213 -86.4012 -26.7504 11.3606 -19.3405 -0.8274 -2.9479 0.2166 -711.4836 -712.7089 -96.5213 -0.8784 3.1493 -19.9571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54739999999993 AuxInfo=1/0/N:12,9,7,11,10,6,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,12.1/rA:20ClO1NNN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s6;s2s3s4;s7;s1s9;s5s10;s4;s3;s7;s9;s4;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.860960 0.000000 5.987500 2.381609 0.000000 8.134282 2.344174 2.335722 0.000000 4.085866 3.008675 2.373338 4.147342 0.000000 4.579829 2.995138 1.408714 3.654726 1.364596 0.000000 4.106393 4.250259 2.451135 4.783421 2.445379 1.424620 0.000000 6.904916 1.256769 1.433848 1.394708 2.940805 2.522996 3.752963 0.000000 2.807158 5.229073 3.726365 6.051374 2.836632 2.438006 1.408144 4.929646 0.000000 1.820263 5.201108 4.168421 6.344370 2.423636 2.760287 2.418137 5.130816 1.410073 0.000000 2.804261 4.216169 3.616478 5.506136 1.359301 2.340846 2.778314 4.281203 2.440997 1.409972 0.000000 9.336820 2.869958 3.722019 1.466802 5.279857 4.974238 6.158249 2.493391 7.393489 7.583296 6.623475 0.000000 6.523300 3.196480 1.021499 2.519747 3.260146 2.079483 2.617064 2.105627 4.003931 4.719999 4.398111 3.946028 0.000000 4.982543 4.699732 2.703894 4.888218 3.431236 2.198912 1.095375 4.048148 2.176395 3.418549 3.873013 6.277453 2.456666 0.000000 2.954972 6.222877 4.626746 6.961790 3.930250 3.440338 2.181980 5.888801 1.093642 2.183502 3.438217 8.328218 4.740083 2.521787 0.000000 8.267784 3.223732 2.473751 1.020735 4.411901 3.796537 4.794688 2.087854 6.085861 6.477487 5.738731 2.152658 2.363069 4.804253 6.941192 0.000000 2.955833 4.652896 4.466368 6.097764 2.093679 3.316902 3.872907 4.899096 3.441390 2.187605 1.094935 7.075104 5.324719 4.967280 4.356744 6.387696 0.000000 10.170073 3.718236 4.349763 2.131772 6.172498 5.691319 6.741240 3.269728 8.050796 8.384296 7.524326 1.105321 4.349381 6.694882 8.916388 2.577161 8.051292 0.000000 9.190049 2.392304 3.929686 2.083400 5.187924 5.028149 6.251633 2.531307 7.406695 7.490925 6.474926 1.101482 4.338183 6.460109 8.366056 3.003827 6.847221 1.798631 0.000000 9.736895 3.518186 4.353372 2.138025 5.653910 5.526237 6.787340 3.174341 7.961327 8.029698 6.969085 1.106315 4.631745 6.994095 8.936426 2.539538 7.305333 1.801068 1.787954 0.000000 3.1278946 0.3019871 0.2833253 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= 137 137 137 138 138 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3831 LenP2D= 13078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.47D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -970.090388357949 -969.929469077131 0.160919280818 -970.249494511896 -0.320025434765 -970.285405608683 -0.035911096787 -970.335776448497 -0.050370839814 -970.340501993242 -0.004725544745 -970.340988703845 -0.000486710603 -970.341046824230 -0.000058120385 -970.341052995034 -0.000006170804 -970.341041337892 0.000011657142 -970.341040839570 0.000000498322 -970.341041607244 -0.000000767674 -970.341041620339 -0.000000013095 -970.341041650161 -0.000000029822 -970.341041651841 -0.000000001680 -970.341041651926 -0.000000000086 -970.341041651925 0.000000000001 -970.341041651938 -0.000000000012 -970.341041652 18 9.675004889879e+02 -3.750094554462e+03 1.079432067003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.05588807e-01 -2.43797368e+00 9.94785698e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.046309970 0.011614897 -0.000044149 -0.000911653 0.039651580 -0.000803996 0.000532799 -0.005836741 0.000431323 0.013981286 -0.009813521 -0.005874166 0.002757964 0.002785844 -0.000001207 -0.029777696 0.011466154 0.000043558 0.015449982 -0.016350353 0.000034113 -0.012339952 -0.023410216 0.000447777 0.007271703 -0.019113350 0.000010869 -0.024163456 -0.008524003 -0.000044445 -0.009920017 0.020314977 0.000067536 0.000774847 -0.001232481 0.004660773 0.002610974 -0.003777482 -0.000387270 -0.002600802 -0.006238680 -0.000005445 0.004856199 -0.003116621 0.000000795 -0.002757860 -0.004694335 0.000226747 0.004300504 0.006626970 0.000010486 -0.007266562 -0.001483169 -0.003476846 0.000752654 0.004963040 -0.001867025 -0.009860885 0.006167492 0.006570572 0.046309970 0.011923648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.355289854306 -970.355358667452 -0.000068813146 -970.355357759656 0.000000907796 -970.355359191828 -0.000001432173 -970.355359305103 -0.000000113275 -970.355359334514 -0.000000029410 -970.355359336487 -0.000000001974 -970.355359336674 -0.000000000186 -970.355359336692 -0.000000000018 -970.355359336684 0.000000000008 -970.355359337 10 9.667056328584e+02 -3.727481535624e+03 1.068647134543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -100.708687 -18.733889 -14.041468 -14.032438 -14.008598 -10.032703 -9.994187 -9.972044 -9.951805 -9.941726 -9.934011 -9.930407 -9.187596 -7.013462 -6.999523 -6.999290 -0.964202 -0.899102 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22402 0.97465 1.01027 1.08891 0.93064 1.78345 1.80135 1.80264 0.22879 0.22737 0.22783 0.67791 0.90604 0.91651 0.60267 0.93030 0.97929 1.13253 0.85917 0.97661 0.85085 1.28253 1.05038 1.04590 0.43515 0.27211 0.33121 1.15910 0.83118 0.81810 0.73872 0.95284 0.97633 1.20004 0.15218 0.16624 0.49834 1.15913 0.83128 0.82121 0.69466 0.95092 1.08706 1.07689 0.11335 0.34742 0.31804 1.15975 0.83031 0.89097 0.73928 1.04491 1.02303 0.86046 0.09550 0.07886 0.27700 1.17438 0.81424 0.77466 0.25765 0.85288 0.89353 0.80820 -0.03947 0.03207 0.17887 1.17434 0.81417 0.75113 0.51296 0.90576 0.92241 0.80179 0.02274 0.19050 0.24656 1.17450 0.81444 0.79180 0.14118 0.83844 0.83350 0.80993 0.10235 0.09103 0.11741 1.17442 0.81414 0.76013 0.48483 0.93651 0.91035 0.75959 0.05275 -0.00543 0.20948 1.17447 0.81403 0.74926 0.62830 0.76959 0.92835 0.85089 -0.04266 -0.06771 0.24602 1.17441 0.81412 0.76815 0.49729 0.85820 0.95831 0.77159 0.15269 0.16341 0.20138 1.17424 0.81447 0.73211 0.69364 0.80850 0.92271 0.95912 0.09763 0.18010 0.21659 0.49526 0.20098 0.51305 0.25427 0.51066 0.22725 0.49652 0.20307 0.51211 0.22140 0.51190 0.26467 0.50339 0.21860 0.51119 0.25973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N N C C C C C C C H H H H H H H H -0.056485 -0.236445 -0.493071 -0.399971 -0.000071 0.252987 -0.342365 0.285411 -0.096765 -0.050528 -0.359558 -0.599103 0.303767 0.232683 0.262085 0.300406 0.266487 0.223432 0.278017 0.229087 0.00000 -1.00197060e+00 -2.08468108e+00 7.10473913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5468 -5.2987 1.8058 6.1501 -67.6398 -70.2987 -80.0286 4.4306 -6.6098 1.8499 5.0159 2.3570 -7.3729 4.4306 -6.6098 1.8499 -176.6853 -16.3850 8.3873 -17.0219 -23.3364 14.0918 -27.5443 -2.4212 4.2647 4.6537 -3904.0349 -395.0956 -149.2525 -119.6440 -106.8157 -74.6885 1.3176 -62.0199 -10.5897 -726.7592 -717.6874 -100.8148 0.9907 -31.2786 -21.2539 0 -970.3553593 6.002E-9 6.543E-5 3.7292312,1.7523651,-5.4815963,3.2940711,-4.9141924,1.3753197 C01 [X(C7H8Cl1N3O1)] -1.0019706 -2.0846811 0.7104739 @ 0.000022872 -0.000001019 -0.000002142 -0.000006798 -0.000012784 -0.000009494 -0.000089472 0.000053857 -0.000133139 -0.000017861 -0.000035272 -0.000036029 -0.000141664 -0.000061918 -0.000027424 -0.000070253 0.000109928 0.000178449 0.000108535 -0.000075437 -0.000052585 0.000173261 -0.000019588 0.000062208 -0.000084379 -0.000094575 -0.000014138 -0.000042087 0.000144726 0.000045928 0.000204178 -0.000011494 -0.000086039 -0.000029813 -0.000029677 0.000007949 0.000003831 -0.000001797 -0.000014251 -0.000001991 0.000002544 0.000001026 0.000013040 0.000007563 0.000001539 -0.000011056 0.000009889 0.000028197 -0.000021677 0.000000931 0.000028135 -0.000011600 -0.000011101 0.000008253 0.000020919 0.000005417 0.000009120 -0.000017986 0.000019805 0.000004438 177.54739999999993 AuxInfo=1/0/N:12,9,7,11,10,6,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,12.1/rA:20ClO1NNN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s6;s2s3s4;s7;s1s9;s5s10;s4;s3;s7;s9;s4;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000099418 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.54739999999993 0 1 AuxInfo=1/0/N:12,9,7,11,10,6,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,12.1/rA:20ClO1NNN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s6;s2s3s4;s7;s1s9;s5s10;s4;s3;s7;s9;s4;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16259.inp" -scrdir="/scratch/" chk=000099418-Freq.chk nprocshared=4 mem=3GB #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 000099418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 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 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| 0.000204 0.000068 0.008448 0.002519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.333621e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.7734152378 144 332 144 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54739999999993 AuxInfo=1/0/N:12,9,7,11,10,6,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,12.1/rA:20ClO1NNN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s6;s2s3s4;s7;s1s9;s5s10;s4;s3;s7;s9;s4;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.860960 0.000000 5.987500 2.381609 0.000000 8.134282 2.344174 2.335722 0.000000 4.085865 3.008676 2.373338 4.147343 0.000000 4.579828 2.995138 1.408714 3.654727 1.364596 0.000000 4.106393 4.250259 2.451135 4.783421 2.445379 1.424620 0.000000 6.904915 1.256769 1.433848 1.394709 2.940805 2.522996 3.752963 0.000000 2.807158 5.229074 3.726365 6.051374 2.836632 2.438005 1.408144 4.929645 0.000000 1.820263 5.201108 4.168421 6.344370 2.423636 2.760287 2.418137 5.130815 1.410073 0.000000 2.804261 4.216169 3.616477 5.506136 1.359300 2.340846 2.778314 4.281203 2.440998 1.409973 0.000000 9.336820 2.869957 3.722019 1.466801 5.279857 4.974238 6.158249 2.493391 7.393489 7.583295 6.623475 0.000000 6.523299 3.196481 1.021499 2.519748 3.260146 2.079483 2.617064 2.105627 4.003931 4.719998 4.398111 3.946028 0.000000 4.982543 4.699733 2.703895 4.888219 3.431236 2.198912 1.095375 4.048148 2.176395 3.418549 3.873014 6.277453 2.456666 0.000000 2.954972 6.222877 4.626746 6.961790 3.930249 3.440338 2.181979 5.888800 1.093641 2.183502 3.438217 8.328218 4.740082 2.521787 0.000000 8.267783 3.223732 2.473751 1.020735 4.411901 3.796537 4.794688 2.087854 6.085861 6.477486 5.738730 2.152658 2.363069 4.804253 6.941191 0.000000 2.955833 4.652896 4.466368 6.097764 2.093679 3.316902 3.872907 4.899095 3.441390 2.187605 1.094935 7.075103 5.324719 4.967281 4.356744 6.387696 0.000000 10.170072 3.718235 4.349763 2.131771 6.172498 5.691319 6.741240 3.269728 8.050796 8.384296 7.524325 1.105321 4.349381 6.694881 8.916388 2.577161 8.051292 0.000000 9.190048 2.392304 3.929685 2.083400 5.187924 5.028149 6.251633 2.531307 7.406694 7.490924 6.474925 1.101482 4.338183 6.460109 8.366055 3.003827 6.847220 1.798631 0.000000 9.736894 3.518186 4.353372 2.138025 5.653911 5.526237 6.787340 3.174342 7.961327 8.029697 6.969085 1.106315 4.631745 6.994095 8.936425 2.539538 7.305333 1.801068 1.787954 0.000000 C7H8ClN3O 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 0 177.54739999999993 AuxInfo=1/0/N:12,9,7,11,10,6,8,1,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,12.1/rA:20ClO1NNN2C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s3s5;s6;s2s3s4;s7;s1s9;s5s10;s4;s3;s7;s9;s4;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 3.1278942 0.3019871 0.2833253 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= 4278 NPrTT= 21596 LenC2= 3831 LenP2D= 13078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.47D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 137 137 138 138 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -970.121139060929 -969.901602101728 0.219536959201 -970.254576839904 -0.352974738176 -970.285808263078 -0.031231423175 -970.347818427567 -0.062010164489 -970.354563949023 -0.006745521456 -970.355218360824 -0.000654411801 -970.355274613613 -0.000056252789 -970.355286709415 -0.000012095802 -970.355340451914 -0.000053742498 -970.355340118542 0.000000333371 -970.355340631377 -0.000000512835 -970.355340724673 -0.000000093296 -970.355340778440 -0.000000053768 -970.355340780684 -0.000000002243 -970.355340780930 -0.000000000247 -970.355340780928 0.000000000002 -970.355340780930 -0.000000000001 -970.355340781 18 9.667055981763e+02 -3.727481505361e+03 1.068647151166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 3.62D+02 1.30D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.02D+02 2.34D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 5.66D-01 1.87D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 9.35D-04 4.38D-03. 46 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 1.42D-07 4.20D-05. 7 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 1.67D-11 4.29D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 1.77D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.295 -6.052 97.875 5.502 1.526 56.710 313.480 -20.101 208.031 14.511 -2.096 96.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT558.600S 2017-06-28T08:43:03.000+02:00 -100.70869 -18.73389 -14.04147 -14.03243 -14.00860 -10.03270 -9.99419 -9.97205 -9.95180 -9.94172 -9.93401 -9.93041 -9.18760 -7.01347 -6.99953 -6.99930 -0.96420 -0.89910 -0.85869 -0.83455 -0.79434 -0.73813 -0.69235 -0.64640 -0.60023 -0.57991 -0.54587 -0.51989 -0.50566 -0.45375 -0.44388 -0.42901 -0.41528 -0.39983 -0.38662 -0.37789 -0.36439 -0.35816 -0.35172 -0.34329 -0.31600 -0.27751 -0.26993 -0.26365 -0.23054 -0.21571 -0.20739 -0.20413 -0.07228 -0.05770 -0.02018 -0.00408 0.03471 0.07275 0.07583 0.09545 0.09958 0.12296 0.13707 0.14302 0.14641 0.15263 0.17285 0.18667 0.19090 0.21419 0.22570 0.23369 0.24930 0.25265 0.27511 0.27693 0.28801 0.29776 0.31462 0.31733 0.33117 0.33591 0.35301 0.36308 0.37144 0.37867 0.38761 0.40082 0.41592 0.42656 0.43546 0.46830 0.48246 0.50083 0.51384 0.53805 0.55244 0.57151 0.59283 0.59974 0.61250 0.62212 0.63479 0.68034 0.68913 0.70706 0.72708 0.77228 0.79590 0.80064 0.81119 0.84497 0.85356 0.87581 0.89295 0.90625 0.92330 0.95597 0.98986 1.03883 1.05878 1.06252 1.09122 1.10071 1.13505 1.16126 1.24088 1.31046 1.36318 1.37953 1.50407 1.67619 5.87043 5.89934 5.90269 8.80629 22.27705 22.39101 22.46100 22.53779 22.55204 22.60943 22.71002 31.44607 31.47695 31.54659 41.54804 217.70951 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 Cl O N N N C C C C C C C H H H H H H H H -0.056473 -0.236434 -0.493051 -0.399933 -0.000097 0.253036 -0.342380 0.285340 -0.096727 -0.050593 -0.359514 -0.599143 0.303773 0.232679 0.262076 0.300398 0.266479 0.223441 0.278028 0.229094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N N C C C C C C C -0.056473 -0.236434 -0.189278 -0.099535 -0.000097 0.253036 -0.109702 0.285340 0.165350 -0.050593 -0.093034 0.131420 0.00000 -1.09239461e+00 2.01211236e+00 -7.82653865e-01 1.90294714e+02 -6.05172704e+00 9.78752439e+01 5.50185802e+00 1.52582273e+00 5.67101386e+01 -13.2658 -4.3321 -0.0020 -0.0014 -0.0010 3.7897 40.2443 49.5491 81.9853 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 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