Gaussian 09 GINC-KIMIK2152 CBGUSER 000111269 EM64L-G09RevD.01 9-Aug-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 102.0703 0 1 AuxInfo=1/0/N:8,5,4,6,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18530.inp" -scrdir="/scratch/" chk=000111269.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000111269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 3 6 7 20 21 4 7 8 5 9 10 6 11 12 13 14 15 16 17 18 19 1.4418 1.4345 1.4552 1.0194 1.0187 1.5287 1.5259 1.5307 1.5092 1.0975 1.0943 1.512 1.096 1.0932 1.0934 1.0953 1.0968 1.0967 1.0962 1.0942 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 7 7 20 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 11 1 1 1 5 5 13 2 2 2 3 3 15 3 3 3 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 20 21 21 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 3 15 16 15 16 16 17 18 19 18 19 19 108.9832 109.2303 110.1208 105.7571 106.1655 108.6497 107.6791 111.9637 111.9624 110.197 102.6471 111.0227 113.8946 108.5639 112.8874 107.7199 101.9036 110.0489 113.6349 110.1521 112.9091 108.0978 106.891 109.6954 107.705 112.6546 111.1662 108.6019 110.9376 109.4197 110.0547 109.9366 110.671 105.6846 110.8075 112.7076 110.9324 108.5781 105.8207 107.7027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 6 3 3 3 20 20 20 21 21 21 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 7 8 5 13 14 3 15 16 3 15 16 5 9 10 5 9 10 5 9 10 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 -8.642 -129.2279 111.4301 -14.7007 -137.1294 104.8408 -176.8076 -55.3413 60.3707 67.4645 -171.0692 -55.3572 28.2768 -87.5583 150.6457 146.6951 30.86 -90.936 -88.97 155.1949 33.3989 177.953 56.7905 -59.5824 61.0199 -60.1425 -176.5154 -64.2932 174.5443 58.1714 64.965 -173.1316 -52.2685 -178.7002 -56.7968 64.0662 -53.3863 68.517 -170.6199 -35.8128 81.0416 -157.582 81.7807 -161.3649 -39.9885 -158.8601 -42.0057 79.3707 31.943 152.5003 -85.3405 -84.8367 35.7206 157.8798 154.2114 -85.2312 36.928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2737 LenP2D= 10135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.31D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00121 0.00321 0.00423 0.00531 0.01665 0.02980 0.03439 0.03966 0.04497 0.04921 0.05310 0.05441 0.05552 0.05627 0.05652 0.05923 0.06749 0.06837 0.07295 0.07924 0.09065 0.09278 0.09837 0.11216 0.11445 0.12809 0.13989 0.15613 0.15876 0.15986 0.16128 0.16359 0.17902 0.21517 0.23481 0.27242 0.27464 0.29291 0.29714 0.30798 0.31117 0.33698 0.33971 0.34069 0.34111 0.34158 0.34285 0.34303 0.34369 0.34398 0.34470 0.35149 0.36127 0.39620 0.44539 0.45351 RFO step: Lambda=-6.72380488D-09. 1 2 3 0.00165054 0.00000176 0.00000000 0.00000202 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.84751 2.79127 2.78945 1.93238 1.93399 2.94958 2.93454 2.90455 2.93346 2.08706 2.08324 2.91064 2.08869 2.08673 2.08409 2.10148 2.09016 2.10575 2.08811 2.08985 2.08670 1.88397 2.00525 2.00086 1.95524 1.84491 1.85612 1.85423 1.96413 1.97988 1.95297 1.82798 1.91217 1.94994 1.94196 1.96244 1.87013 1.78129 1.93075 1.96794 1.91739 1.97197 1.89295 1.82559 1.86682 1.93050 1.99838 1.93528 1.90462 1.95563 1.88969 1.99166 1.87901 1.87811 1.86462 1.92364 1.93625 1.92797 1.90254 1.88399 1.88823 0.20254 -1.88884 2.31117 -0.55819 -2.68456 1.52641 -2.66375 -0.59413 1.47954 1.31751 -2.89606 -0.82239 0.22709 -1.85745 2.35608 2.24598 0.16143 -1.90822 -1.79768 2.40096 0.33131 3.08800 1.01206 -0.99209 1.07587 -1.00007 -3.00422 -1.17768 3.02956 1.02542 0.95287 3.06179 -1.12757 2.97214 -1.20213 0.89169 -1.06579 1.04313 3.13695 -0.54784 1.49146 -2.66858 1.51659 -2.72730 -0.60415 -2.66863 -0.62933 1.49382 0.68122 2.71874 -1.40016 -1.36771 0.66982 2.83410 2.79917 -1.44649 0.71779 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00009 0.00003 -0.00002 -0.00002 -0.00012 -0.00006 0.00006 -0.00008 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00043 0.00002 0.00005 0.00005 -0.00005 -0.00011 0.00020 0.00017 -0.00017 -0.00003 -0.00005 0.00002 -0.00001 -0.00020 0.00011 0.00013 0.00003 -0.00001 0.00001 0.00012 -0.00010 -0.00004 0.00028 0.00008 -0.00018 -0.00014 0.00001 -0.00004 0.00001 0.00007 -0.00010 0.00001 0.00002 -0.00002 -0.00001 -0.00007 0.00008 0.00003 -0.00002 0.00000 -0.00309 -0.00320 -0.00321 0.00245 0.00243 0.00252 0.00145 0.00152 0.00148 0.00129 0.00137 0.00133 0.00253 0.00279 0.00262 0.00245 0.00271 0.00254 0.00240 0.00267 0.00250 0.00064 0.00054 0.00055 0.00069 0.00058 0.00059 0.00080 0.00070 0.00071 -0.00015 -0.00016 -0.00016 -0.00017 -0.00019 -0.00019 -0.00011 -0.00013 -0.00013 -0.00110 -0.00095 -0.00100 -0.00122 -0.00106 -0.00112 -0.00112 -0.00097 -0.00102 -0.00082 -0.00061 -0.00077 -0.00088 -0.00067 -0.00083 -0.00084 -0.00064 -0.00079 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00005 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00012 -0.00012 -0.00011 -0.00008 -0.00007 -0.00007 -0.00006 -0.00006 -0.00005 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 0.00005 0.00007 0.00005 0.00002 0.00004 0.00002 0.00005 0.00006 0.00005 -0.00007 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 -0.00009 -0.00007 -0.00009 0.00005 0.00009 0.00008 0.00005 0.00010 0.00009 0.00005 0.00009 0.00008 -0.00002 -0.00002 -0.00004 -0.00006 -0.00007 -0.00008 -0.00005 -0.00005 -0.00007 0.00009 0.00010 0.00003 -0.00002 -0.00001 -0.00017 -0.00008 0.00008 -0.00006 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00040 0.00002 0.00003 0.00004 -0.00005 -0.00008 0.00019 0.00017 -0.00018 -0.00004 -0.00005 0.00003 -0.00002 -0.00021 0.00012 0.00012 0.00004 0.00002 -0.00001 0.00014 -0.00013 -0.00005 0.00028 0.00007 -0.00016 -0.00013 0.00000 -0.00005 -0.00001 0.00006 -0.00009 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00006 0.00003 -0.00001 -0.00003 -0.00304 -0.00318 -0.00318 0.00243 0.00241 0.00251 0.00133 0.00140 0.00137 0.00122 0.00129 0.00126 0.00247 0.00273 0.00257 0.00243 0.00269 0.00253 0.00236 0.00262 0.00246 0.00069 0.00060 0.00059 0.00071 0.00062 0.00061 0.00085 0.00076 0.00075 -0.00022 -0.00021 -0.00022 -0.00025 -0.00024 -0.00026 -0.00021 -0.00020 -0.00021 -0.00106 -0.00086 -0.00092 -0.00116 -0.00097 -0.00103 -0.00107 -0.00088 -0.00094 -0.00083 -0.00064 -0.00081 -0.00094 -0.00074 -0.00091 -0.00089 -0.00069 -0.00086 2.84760 2.79137 2.78948 1.93236 1.93397 2.94942 2.93446 2.90462 2.93340 2.08709 2.08322 2.91060 2.08870 2.08673 2.08411 2.10146 2.09014 2.10573 2.08810 2.08985 2.08670 1.88437 2.00526 2.00089 1.95528 1.84487 1.85604 1.85442 1.96430 1.97970 1.95293 1.82793 1.91220 1.94992 1.94175 1.96257 1.87025 1.78133 1.93077 1.96793 1.91753 1.97185 1.89289 1.82587 1.86689 1.93034 1.99824 1.93528 1.90457 1.95563 1.88975 1.99158 1.87904 1.87813 1.86461 1.92362 1.93622 1.92803 1.90257 1.88398 1.88820 0.19950 -1.89202 2.30799 -0.55576 -2.68215 1.52892 -2.66242 -0.59272 1.48091 1.31872 -2.89476 -0.82113 0.22956 -1.85472 2.35865 2.24840 0.16412 -1.90569 -1.79532 2.40358 0.33377 3.08869 1.01266 -0.99150 1.07658 -0.99945 -3.00361 -1.17683 3.03033 1.02617 0.95266 3.06158 -1.12780 2.97189 -1.20237 0.89143 -1.06599 1.04293 3.13674 -0.54890 1.49060 -2.66950 1.51542 -2.72827 -0.60518 -2.66970 -0.63021 1.49288 0.68038 2.71810 -1.40097 -1.36864 0.66907 2.83319 2.79828 -1.44718 0.71693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.006772 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.451862e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 3 6 7 20 21 4 7 8 5 9 10 6 11 12 13 14 15 16 17 18 19 1.5068 1.4771 1.4761 1.0226 1.0234 1.5609 1.5529 1.537 1.5523 1.1044 1.1024 1.5402 1.1053 1.1043 1.1029 1.1121 1.1061 1.1143 1.105 1.1059 1.1042 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 7 7 20 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 11 1 1 1 5 5 13 2 2 2 3 3 15 3 3 3 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 20 21 21 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 3 15 16 15 16 16 17 18 19 18 19 19 107.9435 114.8921 114.6409 112.0268 105.7057 106.3481 106.2397 112.5363 113.439 111.8971 104.7356 109.5594 111.7233 111.266 112.4398 107.1508 102.0606 110.6236 112.7547 109.8581 112.9858 108.4578 104.5988 106.961 110.6094 114.4986 110.8835 109.1265 112.0494 108.2715 114.1138 107.6591 107.608 106.835 110.2165 110.9391 110.4646 109.0073 107.9449 108.1874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 6 6 3 3 3 20 20 20 21 21 21 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 9 9 9 10 10 10 4 4 4 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 7 8 5 13 14 3 15 16 3 15 16 5 9 10 5 9 10 5 9 10 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 11.6047 -108.2228 132.4203 -31.982 -153.8138 87.457 -152.6216 -34.0409 84.7714 75.4875 -165.9317 -47.1195 13.0113 -106.4242 134.9934 128.685 9.2495 -109.3329 -102.9994 137.565 18.9826 176.9291 57.9866 -56.8427 61.6427 -57.2999 -172.1291 -67.4762 173.5812 58.752 54.5957 175.4277 -64.6051 170.291 -68.877 51.0902 -61.0651 59.767 179.7341 -31.3891 85.4544 -152.8984 86.8939 -156.2626 -34.6153 -152.9014 -36.0579 85.5893 39.0308 155.7723 -80.2235 -78.3639 38.3777 162.3818 160.3805 -82.8779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 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100 101 102 103 104 105 106 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85942 0.93917 0.90804 0.97265 1.15953 1.31601 0.16811 0.37766 0.43492 1.15940 0.83101 0.84436 0.79138 0.95443 1.16452 0.94559 0.20900 0.48923 0.14919 1.17445 0.81393 0.75266 0.40741 0.82609 0.82952 0.87155 -0.07433 -0.01263 -0.00698 1.17423 0.81417 0.72830 0.61542 0.86410 0.89157 0.93961 0.05098 0.13110 0.28252 1.17422 0.81421 0.72761 0.59630 0.88934 0.89427 0.91730 0.12277 0.16363 0.20027 1.17435 0.81419 0.74736 0.58058 0.79944 0.86527 0.95308 0.10126 0.12089 0.16539 1.17430 0.81414 0.73536 0.62462 0.84665 0.89105 0.91493 0.11063 0.21800 0.20064 1.17422 0.81422 0.72792 0.68566 0.92529 0.92140 0.88280 0.25746 0.22777 0.15208 0.51735 0.25053 0.51694 0.23952 0.51925 0.25627 0.51707 0.24597 0.52248 0.26001 0.52300 0.28140 0.52004 0.24742 0.52295 0.26358 0.51360 0.25697 0.51562 0.27426 0.51368 0.25223 0.51143 0.21673 0.51112 0.23013 -0.5394 -0.5748 0.4347 0.9002 -42.0382 -55.7237 -48.3305 -4.4889 0.4593 1.2861 6.6593 -7.0262 0.3670 -4.4889 0.4593 1.2861 -13.9008 1.5354 -7.0380 6.0425 7.2873 -5.2689 -1.7022 -1.8699 0.7770 1.4424 -668.9459 -275.6563 -254.9259 7.4064 11.4109 -9.6873 -1.8238 5.2786 -4.2133 -185.8921 -158.2409 -88.1965 1.1771 -1.6513 5.8029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,4,6,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784191 0.000000 1.506838 2.512256 0.000000 2.445434 3.065124 1.560852 0.000000 2.387669 4.488048 2.465472 1.552322 0.000000 1.477078 4.566120 2.413237 2.404416 1.540244 0.000000 2.449348 1.476114 1.552892 2.589535 3.675562 3.355574 0.000000 2.434827 3.097514 1.537020 2.589836 3.432898 3.559552 2.560117 0.000000 3.083739 2.795614 2.193228 1.104426 2.207509 2.886944 2.563839 3.420472 0.000000 3.301925 3.348849 2.219301 1.102406 2.220684 3.362495 3.263894 2.638919 1.775702 0.000000 2.785563 5.144128 2.927543 2.200010 1.105288 2.179589 4.364260 3.423320 3.092662 2.446468 0.000000 3.362619 5.111223 3.420502 2.226006 1.104252 2.218124 4.426320 4.472308 2.456745 2.770687 1.792731 0.000000 2.085296 5.596228 3.317100 3.388435 2.235487 1.102851 4.317919 4.209962 3.955528 4.233488 2.466446 2.772464 0.000000 2.138878 4.563494 2.906505 2.821442 2.197765 1.112056 3.371598 4.289023 2.879232 3.889839 3.092732 2.475589 1.804617 0.000000 2.633187 2.103818 2.162622 2.780445 3.624036 3.134930 1.106066 3.491649 2.433715 3.664181 4.512277 4.171835 4.122260 2.792758 0.000000 2.625634 2.182800 2.167966 3.525782 4.426202 3.812503 1.114313 2.767266 3.640464 4.182784 5.007536 5.269081 4.603857 3.867713 1.782970 0.000000 2.628086 3.514848 2.181106 3.536025 4.229882 3.998520 2.818793 1.104979 4.296608 3.724870 4.213741 5.307990 4.504851 4.694443 3.779736 2.566471 0.000000 3.417374 2.788715 2.190977 2.927437 4.082340 4.445791 2.819793 1.105902 3.585711 2.654269 4.104959 5.016395 5.196936 5.077264 3.840369 3.135546 1.799995 0.000000 2.715912 4.082813 2.183706 2.780595 3.243205 3.581583 3.519767 1.104236 3.803754 2.641368 2.883871 4.283554 4.038321 4.505504 4.325535 3.778313 1.786668 1.790161 0.000000 4.526253 1.022571 3.391260 3.806014 5.179060 5.188954 2.120197 4.107323 3.279824 4.148103 5.946506 5.668531 6.239546 4.984804 2.329444 2.702015 4.457395 3.794226 5.095573 0.000000 4.235624 1.023421 2.906027 3.617351 5.071827 5.203078 2.118018 2.960356 3.564983 3.671847 5.561382 5.792953 6.173746 5.355838 2.987391 2.484475 3.262201 2.379635 3.971181 1.696472 0.000000 3.2020625 1.4698425 1.4197620 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2735 LenP2D= 10094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.66D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.687024584090 -365.746376003124 -0.059351419034 -365.895003914278 -0.148627911154 -365.896273650427 -0.001269736149 -365.898343625325 -0.002069974899 -365.898415224368 -0.000071599043 -365.898420158305 -0.000004933937 -365.898530587844 -0.000110429539 -365.898530792016 -0.000000204172 -365.898530791265 0.000000000750 -365.898530820703 -0.000000029438 -365.898530821351 -0.000000000649 -365.898530821412 -0.000000000061 -365.898530821413 0.000000000000 -365.898530821418 -0.000000000005 -365.898530821 15 3.646980265882e+02 -1.697314868384e+03 5.447328888902e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17104509. IVT= 54208 IEndB= 54208 NGot= 2818572288 MDV= 2802435125 LenX= 2802435125 LenY= 2802423448 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12202833e-01 -2.26155764e-01 1.71018738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002637055 0.027195124 -0.006795683 -0.012668437 -0.010818976 0.002185048 -0.025223903 -0.006891102 0.010717865 -0.004630817 -0.014734717 -0.001564103 0.014032546 -0.005027433 0.010650874 0.021996220 0.000096758 -0.010941804 0.003064938 0.007976446 -0.008691949 0.000693389 0.004075931 0.007110073 -0.005683073 -0.001428356 -0.004396484 -0.003860319 -0.001125509 0.002052146 0.003417589 0.000403434 0.006155462 0.003790163 -0.004439886 -0.002017030 0.004938927 0.006055701 0.001184072 0.005032327 -0.003609648 -0.009449072 0.004163835 -0.004189216 -0.004127265 0.004364524 0.015274423 0.000118183 -0.002988328 0.005602304 -0.001794371 -0.004724420 -0.004872345 0.002967326 0.005212620 -0.001742689 0.002579634 -0.007224692 -0.007155443 -0.008148715 -0.001066035 -0.000644800 0.012205793 0.027195124 0.008339959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.909757435149 -365.909934591556 -0.000177156407 -365.909934708148 -0.000000116592 -365.909935907795 -0.000001199647 -365.909945894945 -0.000009987149 -365.909946043733 -0.000000148788 -365.909946112935 -0.000000069203 -365.909946158604 -0.000000045669 -365.909946163475 -0.000000004871 -365.909946163516 -0.000000000041 -365.909946163525 -0.000000000009 -365.909946163530 -0.000000000006 -365.909946164 12 3.640368681016e+02 -1.680080452235e+03 5.366603693992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17103151. IVT= 54208 IEndB= 54208 NGot= 2818572288 MDV= 2802435125 LenX= 2802435125 LenY= 2802423448 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.741083 -13.970472 -9.941254 -9.929648 -9.911902 -9.891962 -9.885051 -9.875059 -0.914506 -0.794005 -0.700032 -0.686759 -0.604581 -0.584965 -0.525341 -0.477890 -0.446883 -0.429435 -0.413084 -0.393611 -0.376560 -0.362614 -0.357689 -0.336421 -0.322153 -0.301002 -0.298378 -0.281568 -0.277394 -0.251942 -0.191013 -0.170400 0.058326 0.073113 0.092463 0.104659 0.108963 0.123163 0.131194 0.138136 0.146557 0.149392 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6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13244 0.85931 0.94749 0.92584 1.00094 1.11555 1.27657 0.23198 0.37776 0.42177 1.15927 0.83128 0.82731 0.75847 0.97880 1.13384 0.97273 0.26391 0.45112 0.20958 1.17458 0.81389 0.75209 0.44417 0.79477 0.80625 0.87190 -0.05925 -0.01014 -0.02070 1.17430 0.81420 0.72621 0.64345 0.84871 0.87836 0.93416 0.07265 0.14003 0.27121 1.17431 0.81426 0.72822 0.60979 0.87132 0.88402 0.90492 0.12295 0.15025 0.19030 1.17445 0.81419 0.74710 0.60421 0.81956 0.84268 0.91260 0.14028 0.11886 0.13904 1.17438 0.81419 0.73471 0.63274 0.82322 0.88622 0.90703 0.09804 0.22282 0.18790 1.17425 0.81425 0.72761 0.69533 0.91768 0.91915 0.87601 0.24175 0.23440 0.15595 0.51348 0.24978 0.51483 0.25865 0.51414 0.26524 0.51269 0.26760 0.51685 0.26114 0.51577 0.30185 0.51633 0.26529 0.51384 0.27253 0.50932 0.26311 0.51004 0.28579 0.51010 0.26172 0.50305 0.21746 0.50298 0.22871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.289649 -0.586293 0.432437 -0.503276 -0.450336 -0.312973 -0.481246 -0.756372 0.236739 0.226519 0.220624 0.219705 0.222010 0.182382 0.218381 0.213626 0.227571 0.204176 0.228182 0.279490 0.268302 0.00000 -3.36867812e-01 -4.79819438e-01 -1.49564977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8562 -1.2196 -0.3802 1.5379 -42.3334 -55.2842 -47.5339 -2.8398 0.4788 1.2918 6.0504 -6.9004 0.8499 -2.8398 0.4788 1.2918 -13.6760 -2.3901 -13.3601 1.4547 0.3385 -8.1927 -2.4202 -3.4419 -3.2972 -2.5202 -674.5820 -287.6448 -285.8144 32.1435 14.1188 -1.3516 -5.6856 16.7934 -9.1301 -180.9646 -161.7725 -94.3350 4.7570 2.0943 10.4333 0 -365.9099462 2.135E-9 9.27E-6 4.4983424,-5.1302493,0.631907,-2.1113406,0.3559665,0.9603902 C01 [X(C6H13N1O1)] -0.3368678 -0.4798194 -0.149565 @ -0.000017197 0.000003707 -0.000013849 -0.000000117 -0.000008456 0.000003224 -0.000014218 -0.000007805 0.000003006 0.000004494 0.000010409 0.000003334 0.000005341 0.000008133 -0.000021418 0.000013502 0.000005957 0.000018623 0.000003193 -0.000001033 0.000001532 -0.000007026 -0.000010602 0.000012132 0.000008534 0.000007587 -0.000013224 0.000011067 0.000002813 -0.000001647 0.000009363 0.000004528 -0.000006811 0.000007537 0.000015879 -0.000015399 -0.000003313 0.000013946 0.000001696 0.000002279 0.000018128 -0.000002253 -0.000009132 0.000003112 0.000002780 -0.000009293 -0.000005584 0.000009986 -0.000007180 -0.000012534 0.000008517 0.000003528 -0.000015150 0.000005217 -0.000004714 -0.000011313 0.000001134 0.000003209 -0.000007802 0.000000750 0.000000144 -0.000013920 0.000002670 102.0703 AuxInfo=1/0/N:8,5,4,6,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000111269 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:8,5,4,6,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26237.inp" -scrdir="/scratch/" chk=000111269-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000111269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000077 0.103805 0.037567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.351613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 413.4732543100 106 244 106 32 32 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,4,6,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784191 0.000000 1.506838 2.512257 0.000000 2.445434 3.065124 1.560852 0.000000 2.387669 4.488048 2.465472 1.552322 0.000000 1.477078 4.566120 2.413237 2.404416 1.540244 0.000000 2.449347 1.476114 1.552892 2.589535 3.675562 3.355574 0.000000 2.434827 3.097514 1.537021 2.589837 3.432898 3.559553 2.560117 0.000000 3.083739 2.795614 2.193228 1.104425 2.207509 2.886943 2.563839 3.420472 0.000000 3.301925 3.348849 2.219302 1.102406 2.220685 3.362495 3.263893 2.638920 1.775702 0.000000 2.785563 5.144128 2.927543 2.200010 1.105289 2.179589 4.364260 3.423321 3.092662 2.446469 0.000000 3.362620 5.111223 3.420502 2.226006 1.104253 2.218124 4.426320 4.472309 2.456745 2.770687 1.792731 0.000000 2.085297 5.596228 3.317099 3.388435 2.235487 1.102851 4.317920 4.209962 3.955528 4.233488 2.466446 2.772464 0.000000 2.138878 4.563494 2.906505 2.821442 2.197765 1.112056 3.371599 4.289023 2.879232 3.889840 3.092732 2.475589 1.804617 0.000000 2.633187 2.103819 2.162622 2.780445 3.624036 3.134929 1.106066 3.491649 2.433715 3.664181 4.512277 4.171834 4.122260 2.792758 0.000000 2.625634 2.182801 2.167966 3.525782 4.426202 3.812503 1.114313 2.767266 3.640464 4.182784 5.007536 5.269081 4.603857 3.867712 1.782970 0.000000 2.628085 3.514848 2.181105 3.536024 4.229882 3.998520 2.818793 1.104979 4.296608 3.724870 4.213741 5.307990 4.504850 4.694443 3.779736 2.566471 0.000000 3.417374 2.788715 2.190977 2.927437 4.082340 4.445791 2.819793 1.105901 3.585711 2.654268 4.104958 5.016395 5.196935 5.077263 3.840370 3.135546 1.799995 0.000000 2.715911 4.082813 2.183706 2.780594 3.243205 3.581583 3.519766 1.104236 3.803754 2.641368 2.883871 4.283554 4.038320 4.505504 4.325535 3.778313 1.786667 1.790161 0.000000 4.526253 1.022571 3.391261 3.806014 5.179061 5.188955 2.120197 4.107323 3.279825 4.148103 5.946506 5.668532 6.239546 4.984804 2.329445 2.702015 4.457395 3.794226 5.095573 0.000000 4.235624 1.023421 2.906027 3.617350 5.071827 5.203078 2.118018 2.960355 3.564983 3.671846 5.561382 5.792953 6.173746 5.355838 2.987391 2.484474 3.262201 2.379634 3.971181 1.696472 0.000000 C6H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,5,4,6,7,3,2,1/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2020621 1.4698425 1.4197619 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= 2775 NPrTT= 13737 LenC2= 2735 LenP2D= 10094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.66D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.712957435549 -365.767284024566 -0.054326589017 -365.905224147467 -0.137940122901 -365.906789278781 -0.001565131313 -365.909781924110 -0.002992645330 -365.909934739843 -0.000152815733 -365.909938845740 -0.000004105897 -365.909956833462 -0.000017987722 -365.909956919022 -0.000000085560 -365.909956949796 -0.000000030774 -365.909956967124 -0.000000017328 -365.909956969702 -0.000000002578 -365.909956969725 -0.000000000023 -365.909956969728 -0.000000000002 -365.909956970 14 3.640367924543e+02 -1.680080373709e+03 5.366603699753e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17103331. IVT= 54388 IEndB= 54388 NGot= 2818572288 MDV= 2802434945 LenX= 2802434945 LenY= 2802423268 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17103788. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 6.43D+01 2.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 5.34D+00 3.90D-01. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 8.77D-03 8.95D-03. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 1.59D-06 1.21D-04. 27 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 4.60D-11 7.10D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 1.57D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 282 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.360 -1.501 68.631 -2.242 1.143 66.650 117.448 -1.269 109.092 -6.433 -0.835 107.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT385.700S Wed Aug 9 15:28:50 2017 -18.74108 -13.97048 -9.94125 -9.92965 -9.91190 -9.89196 -9.88505 -9.87506 -0.91450 -0.79401 -0.70003 -0.68676 -0.60458 -0.58497 -0.52534 -0.47789 -0.44688 -0.42944 -0.41308 -0.39361 -0.37656 -0.36261 -0.35769 -0.33642 -0.32215 -0.30100 -0.29838 -0.28157 -0.27739 -0.25194 -0.19101 -0.17040 0.05833 0.07312 0.09246 0.10465 0.10896 0.12317 0.13120 0.13814 0.14655 0.14940 0.15461 0.16963 0.17847 0.19476 0.19990 0.20798 0.22072 0.22591 0.23746 0.24679 0.25356 0.27915 0.29078 0.30815 0.32023 0.33632 0.34662 0.35728 0.37176 0.38821 0.40545 0.41903 0.42988 0.45046 0.46394 0.48252 0.50264 0.51907 0.57933 0.59046 0.63337 0.67847 0.78080 0.85977 0.88492 0.91559 0.93410 0.94353 0.95648 0.96672 0.99454 1.01368 1.03723 1.07637 1.09388 1.11494 1.13223 1.15027 1.16576 1.19117 1.23638 1.25423 1.29389 1.42792 1.44809 1.76306 22.45382 22.54203 22.60642 22.64665 22.66559 22.68319 31.46428 41.57688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.289643 -0.586337 0.432400 -0.503122 -0.450383 -0.312997 -0.481346 -0.756371 0.236700 0.226487 0.220635 0.219708 0.222021 0.182412 0.218383 0.213643 0.227592 0.204201 0.228201 0.279501 0.268314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.289643 -0.038521 0.432400 -0.039935 -0.010041 0.091437 -0.049320 -0.096377 0.00000 -3.21244706e-01 -4.34874557e-01 2.71456711e-01 8.23598822e+01 -1.50096388e+00 6.86310339e+01 -2.24208963e+00 1.14278810e+00 6.66496056e+01 -22.5826 -12.4472 -2.3039 -0.0008 -0.0008 -0.0005 25.2324 107.5618 181.6621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0351 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