Gaussian 09 GINC-KIMIK2099 CBGUSER 000137075 EM64L-G09RevD.01 12-Jul-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 86.07090000000001 0 1 AuxInfo=1/0/N:5,3,7,4,6,2,1/CRV:3.3,4.3,5.3,6.3/rA:16NC3CC3CC3C3HHHHHHHHH/rB:s1;s2;s2;s3;s1;s4s6;s3;s3;s1;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15743.inp" -scrdir="/scratch/" chk=000137075.chk nprocshared=8 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 000137075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 2 6 10 3 4 5 8 9 7 11 12 13 14 7 15 16 1.3703 1.3706 1.0108 1.475 1.3775 1.5328 1.097 1.0968 1.4168 1.0813 1.0953 1.0944 1.0952 1.3773 1.0808 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 2 5 5 8 2 2 7 3 3 3 12 12 13 1 1 7 4 4 6 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 6 10 10 3 4 4 5 8 9 8 9 9 7 11 11 12 13 14 13 14 14 7 15 15 6 16 16 109.5769 125.3894 125.0336 121.3634 107.8389 130.7977 112.9249 110.2406 109.5315 108.907 108.7003 106.3095 107.3734 125.8182 126.8084 111.0178 110.2095 111.015 108.2617 107.9687 108.2662 107.8362 120.6416 131.5222 107.3746 126.9864 125.639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 2 2 10 10 1 1 1 4 4 4 1 1 3 3 2 2 2 8 8 8 9 9 9 2 2 11 11 1 1 15 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 4 3 4 7 15 7 15 5 8 9 5 8 9 7 11 7 11 12 13 14 12 13 14 12 13 14 6 16 6 16 4 16 4 16 179.9569 -0.0311 0.0851 -179.9029 0.0418 -179.9634 179.9141 -0.091 -89.9954 32.0726 148.7128 89.9895 -147.9425 -31.3023 0.0084 179.9728 -179.978 -0.0137 -59.7024 -179.6464 60.4059 177.4835 57.5396 -62.4081 62.059 -57.885 -177.8327 0.0169 179.985 -179.947 0.0211 -0.0356 179.9956 179.9703 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 88 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1804 LenP2D= 6894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.77D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00333 0.00711 0.01307 0.02058 0.02093 0.02269 0.02936 0.04146 0.04389 0.05480 0.05543 0.05573 0.09869 0.13085 0.15741 0.15995 0.16004 0.16012 0.16038 0.16138 0.16328 0.22085 0.22199 0.24324 0.27248 0.29397 0.34074 0.34151 0.34251 0.34333 0.34480 0.35835 0.35885 0.35955 0.37486 0.40738 0.43957 0.46149 0.48706 0.51166 0.52562 RFO step: Lambda=-2.31233693D-08. 1 2 0.00110824 0.00000073 0.00000131 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.64934 2.64310 1.92423 2.85006 2.65206 2.93447 2.09806 2.08772 2.72457 2.05899 2.08685 2.08927 2.09097 2.64515 2.05630 2.05788 1.92528 2.17490 2.18300 2.13218 1.86203 2.28897 1.98963 1.92965 1.88023 1.90211 1.90523 1.85176 1.88776 2.18349 2.21194 1.93113 1.93415 1.94854 1.89216 1.87833 1.87722 1.87469 2.12423 2.28426 1.87501 2.21400 2.19417 3.13796 -0.00002 -0.00228 -3.14026 -0.00004 3.14116 3.14020 -0.00179 -1.08670 1.06318 3.07939 2.05029 -2.08301 -0.06680 0.00006 -3.14102 -3.13747 0.00463 -1.00977 -3.10924 1.08177 3.10863 1.00916 -1.08301 1.09339 -1.00608 -3.09825 -0.00009 -3.14064 3.14098 0.00044 0.00008 3.14064 -3.14107 -0.00051 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00015 0.00001 -0.00001 0.00016 -0.00001 -0.00012 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00012 0.00012 -0.00013 -0.00006 0.00019 -0.00005 -0.00008 0.00006 0.00008 0.00000 0.00000 0.00005 -0.00007 0.00002 -0.00005 0.00003 0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00039 -0.00039 0.00181 0.00181 0.00042 0.00003 -0.00179 -0.00217 0.00122 0.00122 0.00121 0.00121 0.00121 0.00121 0.00020 0.00036 0.00021 0.00037 -0.00005 -0.00010 -0.00009 0.00004 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 0.00005 0.00046 -0.00012 0.00030 -0.00028 -0.00069 0.00016 -0.00025 -0.00010 -0.00004 -0.00001 -0.00005 0.00001 0.00013 0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00005 0.00002 -0.00006 0.00006 0.00005 0.00008 -0.00011 0.00001 -0.00009 -0.00002 0.00008 -0.00005 0.00018 0.00003 0.00003 -0.00014 0.00003 -0.00015 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00004 -0.00015 0.00054 0.00043 0.00027 -0.00012 -0.00031 -0.00070 0.00021 0.00014 0.00010 0.00034 0.00027 0.00023 -0.00003 0.00020 -0.00015 0.00008 0.00015 0.00019 0.00034 0.00014 0.00017 0.00032 0.00030 0.00033 0.00048 0.00019 -0.00014 -0.00004 -0.00037 -0.00028 0.00005 0.00016 0.00048 0.00005 -0.00003 -0.00001 0.00011 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00003 -0.00012 0.00008 -0.00008 -0.00004 0.00013 0.00001 -0.00004 0.00014 -0.00003 0.00001 -0.00009 0.00003 0.00000 -0.00003 0.00013 0.00006 0.00004 -0.00009 0.00002 -0.00018 0.00000 0.00004 -0.00005 -0.00002 0.00001 0.00001 -0.00043 -0.00053 0.00234 0.00224 0.00069 -0.00009 -0.00210 -0.00288 0.00142 0.00136 0.00131 0.00155 0.00149 0.00144 0.00017 0.00056 0.00006 0.00045 0.00010 0.00009 0.00025 0.00017 0.00016 0.00032 0.00029 0.00028 0.00044 0.00024 0.00032 -0.00016 -0.00008 -0.00056 -0.00064 0.00031 0.00023 2.64939 2.64307 1.92421 2.85017 2.65206 2.93447 2.09805 2.08774 2.72462 2.05899 2.08684 2.08926 2.09100 2.64518 2.05631 2.05788 1.92532 2.17478 2.18308 2.13210 1.86198 2.28910 1.98963 1.92961 1.88037 1.90207 1.90524 1.85167 1.88779 2.18349 2.21190 1.93127 1.93421 1.94858 1.89207 1.87836 1.87704 1.87470 2.12427 2.28422 1.87499 2.21401 2.19418 3.13753 -0.00055 0.00006 -3.13802 0.00065 3.14107 3.13810 -0.00467 -1.08528 1.06454 3.08070 2.05185 -2.08152 -0.06536 0.00024 -3.14046 -3.13741 0.00508 -1.00967 -3.10915 1.08202 3.10880 1.00932 -1.08269 1.09368 -1.00580 -3.09781 0.00015 -3.14031 3.14083 0.00036 -0.00048 3.14000 -3.14076 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.004536 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.139548e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 2 6 10 3 4 5 8 9 7 11 12 13 14 7 15 16 1.402 1.3987 1.0183 1.5082 1.4034 1.5529 1.1102 1.1048 1.4418 1.0896 1.1043 1.1056 1.1065 1.3998 1.0881 1.089 -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 2 2 6 1 1 3 2 2 2 5 5 8 2 2 7 3 3 3 12 12 13 1 1 7 4 4 6 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 6 10 10 3 4 4 5 8 9 8 9 9 7 11 11 12 13 14 13 14 14 7 15 15 6 16 16 110.3107 124.6127 125.0766 122.165 106.6862 131.1484 113.9972 110.5609 107.7292 108.9826 109.1617 106.0979 108.1607 125.1047 126.7346 110.6458 110.8187 111.6431 108.4126 107.6206 107.5568 107.412 121.7094 130.8786 107.4303 126.8527 125.7169 -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 6 6 10 10 2 2 10 10 1 1 1 4 4 4 1 1 3 3 2 2 2 8 8 8 9 9 9 2 2 11 11 1 1 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 3 4 3 4 7 15 7 15 5 8 9 5 8 9 7 11 7 11 12 13 14 12 13 14 12 13 14 6 16 6 16 4 16 4 179.7921 -0.0009 -0.1306 -179.9236 -0.0022 179.9752 179.92 -0.1025 -62.2635 60.9159 176.4361 117.4732 -119.3474 -3.8273 0.0036 -179.9672 -179.7637 0.2655 -57.8558 -178.1461 61.981 178.1111 57.8208 -62.0521 62.6464 -57.6439 -177.5168 -0.005 -179.9451 179.9652 0.025 0.0044 179.9454 -179.9702 -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 86.07090000000001 AuxInfo=1/0/N:5,3,7,4,6,2,1/CRV:3.3,4.3,5.3,6.3/rA:16NC3CC3CC3C3HHHHHHHHH/rB:s1;s2;s2;s3;s1;s4s6;s3;s3;s1;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.370312 0.000000 2.481385 1.474990 0.000000 2.220728 1.377462 2.593847 0.000000 3.334558 2.507237 1.532762 3.451500 0.000000 1.370574 2.239383 3.640367 2.251616 4.451257 0.000000 2.220805 2.251693 3.706181 1.416777 4.524573 1.377345 0.000000 2.642074 2.120974 1.096982 3.399019 2.154623 3.947572 4.308804 0.000000 3.321517 2.111973 1.096843 2.798373 2.151853 4.314844 4.097263 1.755626 0.000000 1.010783 2.122199 2.757958 3.195718 3.476820 2.119127 3.194387 2.551110 3.719019 0.000000 3.265429 2.193172 2.983664 1.081325 3.713090 3.299062 2.238814 3.920845 2.821960 4.206926 0.000000 3.765553 2.782090 2.180169 3.308438 1.095252 4.638356 4.434103 3.073344 2.512990 4.128380 3.335189 0.000000 4.274933 3.444977 2.169361 4.410108 1.094427 5.468035 5.554948 2.474633 2.473586 4.287623 4.556609 1.774423 0.000000 3.174381 2.787327 2.180088 3.832483 1.095190 4.293079 4.629656 2.518372 3.071305 3.105158 4.311403 1.771754 1.774423 0.000000 2.134651 3.255800 4.581356 3.317591 5.330918 1.080849 2.244787 4.741580 5.319737 2.503784 4.343270 5.572905 6.333160 5.016084 0.000000 3.264460 3.299479 4.724953 2.240201 5.493842 2.191029 1.080964 5.366588 5.012371 4.203603 2.714980 5.274801 6.528125 5.613032 2.724584 0.000000 6.5517629 1.8890625 1.6377857 -9.86975 -9.86637 -0.89843 -0.71380 -0.69869 -0.63471 -0.55918 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0.06705 -0.05702 0.65953 -0.63226 0.71573 0.18909 -0.94151 -0.44927 0.01887 0.01603 -0.00407 0.00674 0.00337 0.00995 -0.00653 -0.00083 -0.00070 0.00025 0.00054 0.00047 -0.00012 0.00077 0.00662 -0.00272 0.00215 -0.00477 0.00951 -0.00967 -0.02523 -0.01045 0.00542 0.00634 0.10762 0.01105 -0.13562 -0.02595 -0.03149 -0.06198 -0.08337 0.00064 -0.00368 0.02649 0.07846 0.12623 0.00094 -0.01174 -0.14558 -0.05027 -0.25238 0.02171 -0.62761 0.01848 -0.05895 0.25943 0.90210 0.18269 -0.23459 0.61590 0.30060 0.08649 0.11825 0.07472 0.65084 -0.63033 1.50182 3.03342 0.10525 0.43468 -1.20438 -0.78462 -0.13552 0.92433 -0.29372 -0.39305 0.29470 -1.89436 -0.56069 1.49045 2.04846 0.13069 -0.90109 -0.35347 -0.08208 -0.62216 0.86027 0.24433 -0.01409 0.36914 0.03182 0.23814 -2.22860 1.77193 -2.05591 -0.72293 3.04605 1.73378 -0.02394 -0.01781 -0.01296 -0.02336 -0.03125 -0.04847 0.04904 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15913 0.83113 0.83694 0.69293 1.00998 1.00331 1.12834 0.12209 0.14808 0.44005 1.17429 0.81418 0.75844 0.26447 0.91195 0.83624 0.85864 -0.13018 -0.09183 0.19103 1.17419 0.81426 0.72383 0.63294 0.87676 0.93802 0.89321 0.09509 0.24288 0.13008 1.17427 0.81423 0.74439 0.51132 0.89152 0.93629 0.83744 0.05650 0.21213 0.26463 1.17425 0.81435 0.72997 0.65950 0.90299 0.92769 0.88338 0.18364 0.23852 0.14763 1.17429 0.81432 0.75494 0.42528 0.82192 0.94483 0.86192 0.08247 0.13145 0.25993 1.17432 0.81427 0.75115 0.46441 0.92348 0.90251 0.82349 0.12854 0.02748 0.26566 0.51813 0.28029 0.51596 0.25162 0.50022 0.19942 0.51836 0.22985 0.51369 0.25695 0.51617 0.26767 0.51554 0.27315 0.51753 0.23681 0.51785 0.23905 1.1380 -1.7878 -0.2438 2.1332 -41.1202 -36.1399 -46.2524 0.7785 -1.7011 0.3872 0.0506 5.0309 -5.0816 0.7785 -1.7011 0.3872 -17.9056 -7.9651 -3.2567 -7.1061 -0.3541 0.6332 -0.0532 -0.7473 -1.4216 -0.1267 -743.0432 -174.1337 -111.2453 2.1757 -19.2550 4.1470 1.4642 -2.1685 0.5675 -152.7402 -154.7161 -54.5747 0.6220 -4.0122 0.7246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:5,3,7,4,6,2,1/CRV:3.3,4.3,5.3,6.3/rA:16NC3CC3CC3C3HHHHHHHHH/rB:s1;s2;s2;s3;s1;s4s6;s3;s3;s1;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.401970 0.000000 2.547826 1.508186 0.000000 2.250546 1.403410 2.651355 0.000000 3.191121 2.567277 1.552853 3.727681 0.000000 1.398666 2.298495 3.733346 2.290656 4.441404 0.000000 2.255501 2.304262 3.791216 1.441783 4.707914 1.399756 0.000000 2.877995 2.164119 1.110244 3.351928 2.183024 4.134706 4.364704 0.000000 3.423714 2.123661 1.104775 2.768969 2.181304 4.414340 4.133649 1.770134 0.000000 1.018257 2.150385 2.817621 3.231549 3.145290 2.151746 3.236856 2.910011 3.855462 0.000000 3.302943 2.217077 3.032257 1.089573 4.138742 3.345477 2.268276 3.777477 2.726691 4.249732 0.000000 3.501345 2.825284 2.200028 3.684533 1.104312 4.534511 4.636216 3.105522 2.545237 3.632286 3.989680 0.000000 4.211768 3.515948 2.203193 4.645667 1.105596 5.501779 5.731116 2.517241 2.516240 4.083013 4.911383 1.792519 0.000000 2.982749 2.872618 2.214300 4.160005 1.106495 4.277719 4.862048 2.557346 3.112943 2.613043 4.789950 1.784269 1.784578 0.000000 2.177210 3.325353 4.687726 3.362063 5.260040 1.088148 2.266506 4.992128 5.448317 2.557441 4.393848 5.365006 6.321229 4.913510 0.000000 3.308324 3.357711 4.814357 2.268914 5.733502 2.219220 1.088985 5.398909 5.037508 4.256169 2.746596 5.567520 6.750474 5.915929 2.748319 0.000000 6.4418587 1.8332286 1.5538491 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1802 LenP2D= 6833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.93D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -288.200360572857 -288.253802830221 -0.053442257364 -288.364954285623 -0.111151455402 -288.371979234334 -0.007024948712 -288.380036362566 -0.008057128232 -288.380086206469 -0.000049843903 -288.380092557041 -0.000006350571 -288.380093351178 -0.000000794137 -288.380042892705 0.000050458473 -288.380042917990 -0.000000025286 -288.380042971098 -0.000000053107 -288.380042986925 -0.000000015828 -288.380042988846 -0.000000001920 -288.380042988872 -0.000000000026 -288.380042988878 -0.000000000006 -288.380042988881 -0.000000000003 -288.380042989 16 2.873761462719e+02 -1.248587678093e+03 3.835767611470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8627078. IVT= 43046 IEndB= 43046 NGot= 2818572288 MDV= 2810859757 LenX= 2810859757 LenY= 2810851572 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.47733798e-01 -7.03370004e-01 -9.58998078e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003339243 -0.016350173 -0.000234133 0.017570099 0.002453479 -0.008621725 0.010928976 0.002624532 -0.002536682 -0.000349009 0.019319301 0.000463741 0.004444204 -0.000318405 0.001918872 -0.021497621 -0.018494852 0.005210246 -0.018479885 0.013018435 0.005126460 0.002046831 -0.005737573 -0.005233528 0.001011746 0.004076438 -0.003546772 0.003198519 -0.005397152 -0.001151854 0.001867142 0.004952018 -0.000835540 -0.001285869 0.004332265 0.003308063 0.008116779 -0.000438294 -0.000271759 -0.000882109 -0.004855142 0.004498730 -0.005386715 -0.001991360 0.001010087 -0.004642328 0.002806483 0.000895796 0.021497621 0.007821626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -288.385497920474 -288.385571088657 -0.000073168183 -288.385570960829 0.000000127828 -288.385544782945 0.000026177884 -288.385544742029 0.000000040916 -288.385544880984 -0.000000138954 -288.385544895250 -0.000000014267 -288.385544895359 -0.000000000109 -288.385544895384 -0.000000000025 -288.385544895391 -0.000000000006 -288.385544895 10 2.868594034920e+02 -1.238367726336e+03 3.787856873962e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8626163. IVT= 43046 IEndB= 43046 NGot= 2818572288 MDV= 2810859757 LenX= 2810859757 LenY= 2810851572 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= 3916 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 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 -14.031151 -9.918039 -9.910875 -9.903249 -9.887963 -9.876900 -9.874304 -0.880963 -0.706054 -0.690254 -0.631264 -0.559794 -0.523631 -0.501763 -0.451994 -0.398190 -0.380091 -0.372253 -0.357874 -0.339588 -0.329337 -0.315890 -0.307106 -0.295027 -0.202668 -0.170443 0.008051 0.049674 0.054533 0.099292 0.108265 0.133602 0.145206 0.152146 0.157013 0.164660 0.175671 0.187589 0.196704 0.200161 0.214875 0.248352 0.255810 0.282545 0.285268 0.306948 0.311921 0.336954 0.345022 0.365537 0.376283 0.387916 0.403467 0.417825 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-0.74442 -1.04335 -0.79994 0.67904 -0.27486 0.74115 -0.63687 -0.10713 -2.06568 0.41123 -1.54760 1.86977 0.42007 -0.78412 -0.18642 -0.02407 -0.74734 0.77118 -0.22659 -0.03503 -0.03049 0.73484 -1.03595 -1.04285 2.31335 -1.98180 -0.65252 2.69249 2.24254 -0.03114 -0.01898 -0.01018 -0.01824 -0.03653 -0.06065 0.05610 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15918 0.83114 0.83206 0.72707 0.99206 0.99806 1.12136 0.14178 0.17081 0.43394 1.17438 0.81424 0.75753 0.30800 0.90438 0.81503 0.84324 -0.12082 -0.10001 0.18111 1.17425 0.81428 0.72196 0.64783 0.85738 0.93310 0.88747 0.09389 0.23969 0.13691 1.17434 0.81425 0.74556 0.53216 0.87765 0.92425 0.82993 0.05533 0.21043 0.27712 1.17428 0.81439 0.72722 0.67452 0.89837 0.91242 0.88379 0.19706 0.21752 0.16465 1.17436 0.81436 0.75565 0.44000 0.80114 0.93532 0.85949 0.06893 0.13340 0.26463 1.17437 0.81431 0.75136 0.48023 0.91750 0.88733 0.81695 0.13871 0.02979 0.25670 0.51147 0.27857 0.51264 0.25815 0.49705 0.20509 0.51488 0.24017 0.50951 0.25925 0.51107 0.26923 0.51225 0.29143 0.51341 0.24287 0.51394 0.24794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C H H H H H H H H H -0.407469 0.422912 -0.506737 -0.441024 -0.664220 -0.247285 -0.267248 0.209958 0.229215 0.297855 0.244945 0.231233 0.219700 0.196322 0.243717 0.238125 0.00000 5.06813539e-01 -6.44083502e-01 4.87945507e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2882 -1.6371 0.1240 2.0868 -40.4654 -36.9197 -46.3266 0.4815 -1.6793 -1.5528 0.7719 4.3175 -5.0893 0.4815 -1.6793 -1.5528 -16.4748 -8.4510 -2.4875 -6.4823 0.0323 1.2039 0.5221 -1.5539 -0.4032 1.6937 -765.0871 -181.7271 -114.6359 15.1882 -18.2109 15.6286 10.9637 -2.7905 24.6979 -159.3920 -160.9019 -55.4835 4.0751 -4.2585 7.1859 0 -288.3855449 8.633E-9 2.234E-5 0.5738581,3.2099358,-3.7837939,0.3579807,-1.2484876,-1.1544357 C01 [X(C6H9N1)] 0.5068135 -0.6440835 0.0487946 @ -0.000039701 -0.000011907 -0.000088569 0.000005415 -0.000011859 -0.000003735 -0.000011293 0.000009253 -0.000004136 0.000024991 0.000012342 0.000033447 -0.000010849 0.000011085 0.000001799 0.000032607 -0.000008532 0.000074563 -0.000042713 0.000006626 -0.000017122 0.000008366 0.000007296 0.000001814 0.000015332 -0.000002713 -0.000005492 0.000011145 0.000015492 0.000030700 -0.000007860 -0.000004667 -0.000007421 0.000011208 -0.000006513 -0.000000952 0.000003288 -0.000003684 0.000009604 0.000008566 -0.000005590 -0.000005557 -0.000008915 -0.000003877 -0.000024089 0.000000414 -0.000002752 0.000005146 86.07090000000001 AuxInfo=1/0/N:5,3,7,4,6,2,1/CRV:3.3,4.3,5.3,6.3/rA:16NC3CC3CC3C3HHHHHHHHH/rB:s1;s2;s2;s3;s1;s4s6;s3;s3;s1;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000137075 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:5,3,7,4,6,2,1/CRV:3.3,4.3,5.3,6.3/rA:16NC3CC3CC3C3HHHHHHHHH/rB:s1;s2;s2;s3;s1;s4s6;s3;s3;s1;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27419.inp" -scrdir="/scratch/" chk=000137075-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000064 0.000024 0.016241 0.007072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.491886e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 284.3370945174 88 204 88 26 26 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:5,3,7,4,6,2,1/CRV:3.3,4.3,5.3,6.3/rA:16NC3CC3CC3C3HHHHHHHHH/rB:s1;s2;s2;s3;s1;s4s6;s3;s3;s1;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.401969 0.000000 2.547826 1.508187 0.000000 2.250547 1.403410 2.651355 0.000000 3.191120 2.567277 1.552853 3.727681 0.000000 1.398666 2.298494 3.733347 2.290656 4.441403 0.000000 2.255500 2.304262 3.791216 1.441782 4.707914 1.399756 0.000000 2.877995 2.164120 1.110245 3.351928 2.183024 4.134705 4.364704 0.000000 3.423714 2.123661 1.104774 2.768970 2.181304 4.414340 4.133649 1.770134 0.000000 1.018257 2.150385 2.817621 3.231549 3.145290 2.151745 3.236856 2.910011 3.855462 0.000000 3.302943 2.217078 3.032256 1.089572 4.138742 3.345477 2.268276 3.777477 2.726691 4.249731 0.000000 3.501345 2.825284 2.200028 3.684533 1.104312 4.534511 4.636216 3.105522 2.545238 3.632287 3.989680 0.000000 4.211768 3.515948 2.203193 4.645667 1.105597 5.501779 5.731117 2.517241 2.516241 4.083013 4.911384 1.792519 0.000000 2.982749 2.872618 2.214301 4.160006 1.106496 4.277718 4.862048 2.557346 3.112943 2.613043 4.789950 1.784269 1.784578 0.000000 2.177210 3.325352 4.687726 3.362062 5.260039 1.088147 2.266505 4.992128 5.448317 2.557441 4.393847 5.365005 6.321229 4.913510 0.000000 3.308324 3.357710 4.814357 2.268913 5.733502 2.219219 1.088985 5.398908 5.037508 4.256168 2.746596 5.567519 6.750474 5.915929 2.748318 0.000000 C6H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:5,3,7,4,6,2,1/CRV:3.3,4.3,5.3,6.3/rA:16NC3CC3CC3C3HHHHHHHHH/rB:s1;s2;s2;s3;s1;s4s6;s3;s3;s1;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;; 6.4418579 1.8332287 1.5538491 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= 1830 NPrTT= 9219 LenC2= 1802 LenP2D= 6833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.93D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -288.222358209521 -288.267856885261 -0.045498675740 -288.367192961892 -0.099336076631 -288.374679730835 -0.007486768943 -288.385391479785 -0.010711748949 -288.385489481694 -0.000098001910 -288.385496775493 -0.000007293799 -288.385497952897 -0.000001177404 -288.385547186543 -0.000049233646 -288.385547221822 -0.000000035279 -288.385547265943 -0.000000044120 -288.385547292440 -0.000000026497 -288.385547292538 -0.000000000098 -288.385547292566 -0.000000000028 -288.385547292572 -0.000000000006 -288.385547293 15 2.868593469242e+02 -1.238367579480e+03 3.787855907463e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8626311. IVT= 43194 IEndB= 43194 NGot= 2818572288 MDV= 2810859609 LenX= 2810859609 LenY= 2810851424 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818572036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8621655. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.16D-15 1.96D-09 XBig12= 1.19D+02 7.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.16D-15 1.96D-09 XBig12= 2.84D+01 1.34D+00. 48 vectors produced by pass 2 Test12= 3.16D-15 1.96D-09 XBig12= 1.10D-01 4.44D-02. 48 vectors produced by pass 3 Test12= 3.16D-15 1.96D-09 XBig12= 2.30D-05 5.91D-04. 24 vectors produced by pass 4 Test12= 3.16D-15 1.96D-09 XBig12= 2.41D-09 5.37D-06. 2 vectors produced by pass 5 Test12= 3.16D-15 1.96D-09 XBig12= 6.98D-14 3.76D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.782 0.409 70.063 -5.541 2.131 42.818 140.394 0.019 134.977 -15.259 7.890 64.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT186.800S 2017-07-12T05:04:18.000+02:00 -14.03116 -9.91805 -9.91088 -9.90325 -9.88796 -9.87690 -9.87431 -0.88097 -0.70606 -0.69025 -0.63127 -0.55979 -0.52363 -0.50177 -0.45200 -0.39819 -0.38009 -0.37225 -0.35788 -0.33959 -0.32934 -0.31589 -0.30711 -0.29503 -0.20267 -0.17045 0.00805 0.04967 0.05453 0.09928 0.10826 0.13360 0.14520 0.15214 0.15701 0.16466 0.17567 0.18758 0.19670 0.20016 0.21487 0.24835 0.25580 0.28253 0.28526 0.30693 0.31191 0.33697 0.34502 0.36553 0.37629 0.38791 0.40346 0.41782 0.43147 0.44518 0.46523 0.48509 0.49900 0.57337 0.60628 0.62031 0.64833 0.69538 0.79455 0.82749 0.85646 0.89437 0.90238 0.96287 0.98208 1.07048 1.08770 1.10146 1.11113 1.14835 1.15964 1.20574 1.30751 1.37209 1.42990 22.38441 22.47555 22.57423 22.62343 22.66780 22.74448 31.48469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C H H H H H H H H H -0.407457 0.422848 -0.506734 -0.441045 -0.664188 -0.247281 -0.267287 0.209960 0.229222 0.297874 0.244958 0.231233 0.219696 0.196318 0.243733 0.238150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.109583 0.422848 -0.067552 -0.196087 -0.016942 -0.003548 -0.029137 0.00000 5.35458368e-01 -6.04356895e-01 -1.48508140e-01 8.67821776e+01 4.09435889e-01 7.00631889e+01 -5.54091845e+00 2.13105444e+00 4.28178686e+01 -5.3767 -0.0007 -0.0006 0.0008 8.8325 16.6092 41.2614 150.8573 201.4262 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 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 41.2046 150.8549 201.4202 317.8711 386.6582 561.9419 613.8252 615.0948 670.2238 703.8087 770.0102 795.5965 862.5697 874.1345 925.1402 982.6077 1024.9488 1049.4779 1065.7086 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