Gaussian 09 GINC-KIMIK2064 CBGUSER 000081731 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.0883 0 1 AuxInfo=1/0/N:8,9,3,4,7,5,6,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CCC3C3C3CCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5s6;s5;s6;s3;s3;s4;s4;s1;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10451.inp" -scrdir="/scratch/" chk=000081731.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 000081731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 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 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 3 5 14 4 6 4 10 11 12 13 7 8 7 9 15 16 17 18 19 20 21 1.4451 1.3782 1.0162 1.458 1.2842 1.5206 1.0956 1.0961 1.0961 1.0969 1.3446 1.5099 1.4943 1.5149 1.0872 1.0955 1.0952 1.0954 1.0943 1.0934 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 1 1 1 4 4 10 2 2 2 3 3 12 1 1 7 2 2 7 5 5 6 5 5 5 16 16 17 6 6 6 19 19 20 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 14 14 6 4 10 11 10 11 11 3 12 13 12 13 13 7 8 8 7 9 9 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 127.9185 116.4681 115.6134 120.4271 110.9514 108.0262 109.8719 109.1444 111.3922 107.3242 110.6372 107.1092 111.1206 108.4913 112.6629 106.5454 127.205 114.231 118.561 129.0788 115.7976 115.1049 125.1585 119.9212 114.8381 110.2603 112.6648 110.2386 107.5461 108.4315 107.5535 109.5756 111.5773 109.0921 108.4374 109.0286 109.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 14 14 14 3 3 14 14 6 6 6 4 4 1 1 1 10 10 10 11 11 11 1 1 8 8 1 1 1 7 7 7 2 2 9 9 2 2 2 7 7 7 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 5 5 5 5 4 4 4 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 4 10 11 4 10 11 7 8 7 8 3 12 13 7 9 2 12 13 2 12 13 2 12 13 6 15 6 15 16 17 18 16 17 18 5 15 5 15 19 20 21 19 20 21 -39.7845 -159.3815 83.8364 140.1416 20.5445 -96.2375 -2.548 176.8051 177.5254 -3.1215 -61.8899 -179.9586 64.0445 -0.8109 -179.1434 81.9058 -160.8727 -43.1598 -159.1682 -41.9467 75.7662 -40.8397 76.3817 -165.9053 -3.4163 -179.9445 177.2554 0.7272 -59.2305 -179.3889 60.4586 120.1828 0.0245 -120.1281 30.0406 -153.275 -151.6173 25.0671 -46.315 -166.4207 72.9774 135.1145 15.0087 -105.5932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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= 3081 NPrTT= 15450 LenC2= 3019 LenP2D= 10948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.56D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00215 0.00694 0.01016 0.01269 0.01670 0.01779 0.01923 0.02198 0.03049 0.04317 0.05487 0.05911 0.06581 0.07042 0.07133 0.07161 0.07191 0.09465 0.10042 0.11523 0.12951 0.15383 0.15910 0.15963 0.15997 0.16036 0.16068 0.16225 0.16556 0.17778 0.18391 0.22957 0.24721 0.25031 0.25269 0.28372 0.31221 0.31439 0.32436 0.34070 0.34119 0.34158 0.34176 0.34192 0.34281 0.34306 0.34322 0.34444 0.35011 0.35307 0.36879 0.38958 0.44968 0.48385 0.56928 0.66229 RFO step: Lambda=-4.18101514D-08. 1 2 3 0.00159523 0.00000314 0.00000000 0.00000307 0.00000050 0.00000050 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 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 2.76859 2.61552 1.92686 2.78403 2.50423 2.95426 2.08934 2.09321 2.09039 2.09951 2.62912 2.87467 2.77954 2.88387 2.07213 2.09411 2.07933 2.09199 2.07978 2.09139 2.09294 2.17022 2.05805 2.05109 2.08279 1.97239 1.88046 1.92755 1.92012 1.88115 1.88032 2.00447 1.87220 1.93750 1.88960 1.87901 1.87678 2.19570 1.98412 2.10246 2.26287 2.01996 2.00013 2.29027 1.99700 1.99542 1.93873 1.93447 1.94179 1.88004 1.87702 1.88936 1.90964 1.94167 1.93267 1.90693 1.90174 1.87039 -0.84129 -2.96632 1.26745 2.20406 0.07903 -1.97039 0.05521 -3.04052 -2.99050 0.19697 -0.93861 -3.03956 1.19785 0.03142 -3.08597 1.43068 -2.76117 -0.73702 -2.74995 -0.65861 1.36554 -0.70422 1.38711 -2.87192 0.09411 -3.01143 -3.09622 0.08143 -0.93588 -3.02533 1.15462 2.24887 0.15942 -1.94381 0.27143 -2.90620 -2.89415 0.21141 0.00110 -2.10754 2.09758 -3.11999 1.05455 -1.02352 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00010 -0.00014 -0.00001 -0.00007 0.00017 0.00018 -0.00003 -0.00007 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 -0.00010 -0.00006 0.00013 0.00008 0.00001 0.00001 -0.00028 -0.00026 0.00007 0.00013 -0.00005 -0.00005 0.00018 -0.00012 0.00011 0.00018 -0.00003 -0.00008 -0.00005 0.00013 0.00008 -0.00020 -0.00014 0.00000 0.00014 -0.00007 0.00026 -0.00019 0.00006 0.00002 0.00002 -0.00003 -0.00004 -0.00004 -0.00018 0.00027 -0.00020 0.00039 0.00002 -0.00029 0.00056 0.00075 0.00042 0.00170 0.00189 0.00156 -0.00037 -0.00038 -0.00150 -0.00151 -0.00099 -0.00096 -0.00106 0.00020 0.00025 0.00050 0.00054 0.00042 0.00037 0.00041 0.00029 0.00053 0.00057 0.00045 -0.00051 -0.00040 -0.00049 -0.00038 0.00217 0.00215 0.00217 0.00215 0.00214 0.00215 0.00077 0.00067 0.00072 0.00062 -0.00056 -0.00110 -0.00078 -0.00052 -0.00106 -0.00074 0.00003 0.00000 -0.00001 -0.00002 -0.00006 0.00008 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00003 0.00006 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00005 0.00000 -0.00003 -0.00005 0.00013 0.00004 0.00004 -0.00002 0.00004 0.00011 -0.00003 -0.00008 -0.00003 -0.00006 0.00003 -0.00003 0.00009 -0.00007 0.00006 -0.00008 0.00003 0.00003 0.00007 -0.00011 0.00004 0.00004 -0.00010 0.00005 -0.00001 -0.00001 0.00003 0.00005 -0.00003 -0.00002 0.00013 -0.00011 0.00001 -0.00006 -0.00005 0.00007 -0.00062 -0.00061 -0.00065 0.00089 0.00091 0.00086 0.00066 0.00105 -0.00085 -0.00046 0.00022 0.00012 0.00005 0.00000 0.00000 0.00008 0.00014 0.00022 0.00010 0.00016 0.00024 0.00000 0.00006 0.00014 -0.00023 -0.00002 -0.00065 -0.00044 0.00207 0.00203 0.00205 0.00244 0.00240 0.00242 -0.00011 -0.00032 -0.00011 -0.00033 0.00010 0.00016 0.00014 0.00010 0.00016 0.00014 -0.00006 -0.00014 -0.00003 -0.00009 0.00012 0.00025 -0.00005 -0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00005 -0.00009 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00006 0.00010 0.00003 0.00014 0.00004 -0.00024 -0.00027 0.00010 0.00024 -0.00008 -0.00012 0.00015 -0.00018 0.00014 0.00014 0.00006 -0.00015 0.00001 0.00005 0.00011 -0.00017 -0.00007 -0.00011 0.00018 -0.00003 0.00016 -0.00014 0.00005 0.00001 0.00005 0.00001 -0.00006 -0.00006 -0.00005 0.00016 -0.00019 0.00034 -0.00002 -0.00023 -0.00006 0.00014 -0.00023 0.00259 0.00280 0.00242 0.00029 0.00068 -0.00236 -0.00197 -0.00078 -0.00084 -0.00101 0.00020 0.00025 0.00058 0.00068 0.00064 0.00047 0.00057 0.00053 0.00053 0.00063 0.00059 -0.00074 -0.00041 -0.00114 -0.00082 0.00423 0.00418 0.00422 0.00459 0.00454 0.00458 0.00066 0.00034 0.00061 0.00029 -0.00046 -0.00095 -0.00064 -0.00041 -0.00091 -0.00060 2.76852 2.61538 1.92684 2.78395 2.50435 2.95452 2.08928 2.09318 2.09038 2.09948 2.62908 2.87468 2.77959 2.88378 2.07212 2.09408 2.07931 2.09200 2.07974 2.09133 2.09304 2.17025 2.05819 2.05114 2.08255 1.97212 1.88056 1.92780 1.92004 1.88103 1.88047 2.00429 1.87234 1.93764 1.88965 1.87886 1.87679 2.19575 1.98422 2.10229 2.26280 2.01985 2.00031 2.29024 1.99716 1.99528 1.93878 1.93448 1.94183 1.88005 1.87696 1.88930 1.90959 1.94183 1.93248 1.90727 1.90172 1.87016 -0.84135 -2.96617 1.26722 2.20665 0.08183 -1.96797 0.05550 -3.03984 -2.99285 0.19500 -0.93939 -3.04040 1.19684 0.03161 -3.08572 1.43126 -2.76049 -0.73638 -2.74948 -0.65805 1.36607 -0.70369 1.38774 -2.87133 0.09337 -3.01184 -3.09736 0.08061 -0.93165 -3.02115 1.15884 2.25346 0.16396 -1.93924 0.27209 -2.90585 -2.89353 0.21171 0.00064 -2.10849 2.09694 -3.12041 1.05364 -1.02411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.007562 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.457596e-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 R21 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 3 5 14 4 6 4 10 11 12 13 7 8 7 9 15 16 17 18 19 20 21 1.4651 1.3841 1.0197 1.4732 1.3252 1.5633 1.1056 1.1077 1.1062 1.111 1.3913 1.5212 1.4709 1.5261 1.0965 1.1082 1.1003 1.107 1.1006 1.1067 1.1075 -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 3 3 5 4 1 1 1 4 4 10 2 2 2 3 3 12 1 1 7 2 2 7 5 5 6 5 5 5 16 16 17 6 6 6 19 19 20 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 14 14 6 4 10 11 10 11 11 3 12 13 12 13 13 7 8 8 7 9 9 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 124.3447 117.9178 117.5191 119.3349 113.0097 107.7426 110.4407 110.0145 107.7819 107.7345 114.8476 107.2693 111.0106 108.2659 107.6596 107.5317 125.8043 113.6815 120.4622 129.653 115.735 114.5991 131.2229 114.4197 114.3294 111.0813 110.8368 111.2561 107.7183 107.5453 108.2521 109.4144 111.2493 110.734 109.2591 108.9619 107.1654 -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 5 5 5 14 14 14 3 3 14 14 6 6 6 4 4 1 1 1 10 10 10 11 11 11 1 1 8 8 1 1 1 7 7 7 2 2 9 9 2 2 2 7 7 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 5 5 5 5 4 4 4 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 4 10 11 4 10 11 7 8 7 8 3 12 13 7 9 2 12 13 2 12 13 2 12 13 6 15 6 15 16 17 18 16 17 18 5 15 5 15 19 20 21 19 20 -48.2022 -169.9573 72.6194 126.2835 4.5283 -112.8949 3.163 -174.2088 -171.3428 11.2854 -53.7785 -174.1541 68.6315 1.8 -176.8131 81.9718 -158.2035 -42.2281 -157.5604 -37.7357 78.2396 -40.3491 79.4756 -164.5491 5.392 -172.542 -177.4004 4.6655 -53.622 -173.3386 66.155 128.8508 9.1342 -111.3722 15.5517 -166.5128 -165.8224 12.1131 0.0632 -120.7532 120.1825 -178.7624 60.4212 -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 0 112.0883 AuxInfo=1/0/N:8,9,3,4,7,5,6,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CCC3C3C3CCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5s6;s5;s6;s3;s3;s4;s4;s1;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110107 0.000000 1.445051 2.449617 0.000000 2.443734 1.457962 1.520601 0.000000 1.378211 3.127170 2.536819 2.977787 0.000000 3.041675 1.284188 2.959461 2.381431 2.520804 0.000000 2.438911 2.510224 3.080428 2.966161 1.344554 1.494250 0.000000 2.426387 4.611571 3.828613 4.395562 1.509893 3.879966 2.455359 0.000000 4.453566 2.374292 4.356877 3.749910 3.770772 1.514884 2.539380 4.934108 0.000000 2.066017 3.361960 1.095622 2.146007 3.363093 4.015812 4.086370 4.447058 5.421602 0.000000 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15904 0.83128 0.81597 0.70341 0.97284 0.97012 1.19968 0.15241 0.08967 0.46179 1.15968 0.83040 0.87951 0.71845 1.11051 0.94542 0.89183 0.26823 -0.06048 0.24856 1.17427 0.81425 0.73765 0.60624 0.86036 0.86203 0.93945 0.12154 0.14984 0.17048 1.17426 0.81422 0.73574 0.62841 0.86752 0.89987 0.90427 0.15175 0.16844 0.14068 1.17441 0.81410 0.77007 0.24484 0.95483 0.83137 0.78089 -0.04715 -0.09071 0.16367 1.17448 0.81402 0.77375 0.35798 0.90122 0.89530 0.74737 0.12477 -0.05328 0.17740 1.17425 0.81413 0.73832 0.48437 0.88531 0.91615 0.86656 0.02829 0.24201 0.31268 1.17417 0.81428 0.72607 0.71440 0.89121 0.92580 0.93023 0.17778 0.24088 0.21652 1.17420 0.81424 0.72945 0.69799 0.90718 0.90780 0.92584 0.18450 0.18894 0.23370 0.52056 0.27550 0.51728 0.23408 0.52072 0.25708 0.51422 0.26187 0.50391 0.20058 0.51806 0.25873 0.51207 0.25661 0.51247 0.23874 0.51245 0.25748 0.51014 0.24878 0.51630 0.26996 0.51161 0.25463 4.0216 -0.4330 -0.2594 4.0532 -54.2918 -49.7081 -56.0551 -3.9264 -0.3981 1.0174 -0.9402 3.6436 -2.7034 -3.9264 -0.3981 1.0174 27.0604 -10.7000 0.0219 4.6195 2.9223 -2.8332 -2.1346 -3.9153 1.5335 1.6061 -920.1732 -611.4562 -124.7538 -26.3638 -9.7389 7.2690 6.3804 -3.7944 -0.3527 -257.7454 -170.1449 -131.5986 5.2360 -5.8394 1.0764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,3,4,7,5,6,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CCC3C3C3CCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5s6;s5;s6;s3;s3;s4;s4;s1;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269951 0.000000 1.465073 2.559311 0.000000 2.526065 1.473248 1.563329 0.000000 1.384071 3.245522 2.519941 3.057289 0.000000 3.172038 1.325182 3.022460 2.416506 2.606946 0.000000 2.470692 2.531253 3.026320 2.989662 1.391269 1.470870 0.000000 2.433321 4.736732 3.836495 4.513236 1.521208 3.955942 2.528955 0.000000 4.625837 2.416867 4.476060 3.795640 3.869660 1.526077 2.522127 5.000364 0.000000 2.087130 3.462872 1.105629 2.202175 3.384649 4.090928 4.078709 4.506004 5.543577 0.000000 2.122945 2.665384 1.107678 2.174542 2.933609 3.052792 3.219105 4.245032 4.305994 1.787585 0.000000 3.422911 2.088466 2.179835 1.106185 4.129797 3.299252 4.063872 5.570499 4.502088 2.386131 2.620331 0.000000 2.634571 2.139746 2.175349 1.111011 3.042838 2.809207 3.098645 4.326771 4.194634 2.635239 3.065509 1.788410 0.000000 1.019652 4.233715 2.141261 3.307188 2.063851 4.172763 3.351494 2.523840 5.622123 2.285772 2.835922 4.077570 3.249364 0.000000 3.394807 3.418356 4.103449 4.048703 2.097469 2.166735 1.096522 2.636080 2.599101 5.145589 4.228939 5.111955 4.073407 4.161302 0.000000 2.692631 5.258240 4.130235 4.782418 2.180543 4.651394 3.309722 1.108154 5.807956 4.593232 4.753286 5.782596 4.383140 2.437561 3.507008 0.000000 3.368546 5.080637 4.674970 5.116682 2.171543 4.089386 2.629460 1.100333 4.856785 5.450294 5.028009 6.213634 4.881885 3.588179 2.276928 1.783513 0.000000 2.785053 5.352856 4.152919 5.112630 2.181892 4.585461 3.210939 1.107036 5.574934 4.739894 4.362371 6.117835 5.095473 2.717023 3.297961 1.786946 1.788654 0.000000 5.278417 2.472223 4.843038 3.944364 4.727060 2.157946 3.451470 5.974412 1.100571 5.833626 4.618772 4.404725 4.438243 6.292203 3.671738 6.730893 5.904815 6.549727 0.000000 4.901623 3.164036 4.839924 4.469890 4.089028 2.185854 2.817708 5.078734 1.106715 5.925813 4.462370 5.193126 4.988204 5.877353 2.704769 6.021726 4.894029 5.461645 1.799883 0.000000 5.132546 3.155816 5.192806 4.432362 4.179577 2.179978 2.796957 5.098555 1.107537 6.256964 5.183242 5.200337 4.582982 6.073647 2.532988 5.845539 4.744136 5.790002 1.797234 1.781841 0.000000 2.2068243 1.4572612 0.9313512 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= 113 113 113 113 113 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 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= 3081 NPrTT= 15450 LenC2= 3010 LenP2D= 10879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.51D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -382.680059600835 -382.734555635434 -0.054496034599 -382.846613712621 -0.112058077187 -382.511115972646 0.335497739975 -382.848454775978 -0.337338803332 -382.888957260560 -0.040502484582 -382.889029087393 -0.000071826833 -382.889068951651 -0.000039864258 -382.889073600948 -0.000004649297 -382.889054943661 0.000018657288 -382.889055187576 -0.000000243916 -382.889055205464 -0.000000017888 -382.889055247787 -0.000000042323 -382.889055255761 -0.000000007974 -382.889055255821 -0.000000000060 -382.889055255857 -0.000000000037 -382.889055255857 0.000000000000 -382.889055256 17 3.814757822174e+02 -1.798853087530e+03 5.802959120541e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22525711. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58223486e+00 -1.70362057e-01 -1.02062175e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021413668 0.004633352 -0.002029603 -0.019692000 -0.030142540 0.001673649 0.008895367 -0.004855172 0.001080914 -0.018305760 -0.002193122 -0.002429077 0.028851629 -0.004109527 0.003283037 0.016325774 0.039505160 0.000768067 -0.050957120 0.000266696 0.000942067 0.003503480 -0.001781156 -0.001121303 0.002104469 0.002527446 -0.001138837 0.005397138 -0.006603947 -0.000871702 -0.009295463 -0.001806819 -0.004206798 -0.003290924 -0.006440657 0.000606295 0.009920010 0.001784867 0.005038242 0.003389354 -0.000983789 0.000278044 0.003096113 0.004233214 -0.001752786 0.006138204 -0.002914787 0.004655843 -0.003356445 0.002126068 0.000422935 0.006281022 0.000243783 -0.005780759 -0.005000628 -0.002390512 -0.001909267 0.001469522 0.006454369 -0.001454774 -0.006887411 0.002447073 0.003945813 0.050957120 0.011448228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -382.901670981257 -382.901688643520 -0.000017662263 -382.901688480965 0.000000162556 -382.901688705222 -0.000000224258 -382.901688734049 -0.000000028826 -382.901688735575 -0.000000001527 -382.901688735663 -0.000000000088 -382.901688735697 -0.000000000034 -382.901688735696 0.000000000001 -382.901688736 9 3.809336344011e+02 -1.784418298316e+03 5.733935636186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22524437. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 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 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 -14.021959 -13.953862 -9.951655 -9.934064 -9.922203 -9.907969 -9.904015 -9.878724 -9.868074 -0.866093 -0.807160 -0.720414 -0.665687 -0.640159 -0.618056 -0.566860 -0.520665 -0.473837 -0.457071 -0.433497 -0.390155 -0.376467 -0.369593 -0.364751 -0.352035 -0.349308 -0.347267 -0.331419 -0.312069 -0.299278 -0.274582 -0.228779 -0.173114 -0.160119 -0.039809 0.041945 0.050949 0.089742 0.108723 0.116775 0.123028 0.129134 0.135576 0.151068 0.159746 0.162676 0.173168 0.179019 0.186476 0.196444 0.209556 0.216708 0.229374 0.239147 0.248716 0.259629 0.271608 0.283449 0.290243 0.305211 0.315996 0.322526 0.332102 0.353609 0.364784 0.366267 0.388073 0.406145 0.424820 0.432528 0.441916 0.455257 0.489125 0.510245 0.530734 0.562188 0.587395 0.607799 0.675134 0.686126 0.701974 0.731791 0.796075 0.817075 0.834735 0.899373 0.927781 0.934331 0.940282 0.997220 1.008262 1.055544 1.078513 1.096093 1.107566 1.112499 1.126412 1.153213 1.160086 1.234964 1.282623 1.295322 1.343931 1.420846 1.503984 22.370279 22.529214 22.568580 22.616315 22.626353 22.658715 22.735163 31.495182 31.582073 22.046221 22.046917 15.958166 15.958894 15.957217 15.957926 15.955820 15.954988 15.955555 1.824924 1.887570 1.518940 1.482884 1.609165 1.434770 1.533262 1.445204 1.431543 1.350550 1.185724 1.035419 1.133323 1.146525 1.192369 1.079077 1.133358 1.277052 1.267159 1.224892 1.439486 1.273317 1.404078 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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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15910 0.83125 0.81864 0.71399 0.97538 0.96647 1.18109 0.16391 0.08962 0.45262 1.15981 0.83030 0.88657 0.74745 1.10059 0.91815 0.88207 0.28305 -0.03653 0.27262 1.17433 0.81428 0.73431 0.62662 0.84320 0.86102 0.92650 0.11056 0.15586 0.17922 1.17434 0.81424 0.73412 0.64073 0.85063 0.88985 0.89641 0.14308 0.17034 0.15501 1.17448 0.81410 0.76970 0.29550 0.94158 0.82142 0.76843 -0.03840 -0.08986 0.17586 1.17451 0.81405 0.77362 0.35223 0.89872 0.88544 0.74268 0.07426 -0.04737 0.19149 1.17429 0.81416 0.73963 0.48422 0.87935 0.91087 0.85810 -0.00054 0.19694 0.32885 1.17420 0.81431 0.72439 0.72372 0.88706 0.91935 0.92466 0.17729 0.23172 0.22062 1.17423 0.81427 0.72656 0.72088 0.90410 0.90695 0.91141 0.21155 0.20319 0.20935 0.51522 0.28381 0.51132 0.24301 0.51600 0.26838 0.50916 0.27854 0.50076 0.20434 0.51482 0.29343 0.50756 0.27214 0.51018 0.24415 0.50674 0.25540 0.50772 0.24163 0.50845 0.27306 0.50824 0.27704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C H H H H H H H H H H H H -0.352068 -0.044080 -0.425898 -0.468752 0.367203 0.140373 -0.385859 -0.797320 -0.782495 0.200964 0.245677 0.215616 0.212302 0.294897 0.191751 0.220295 0.245673 0.237867 0.250651 0.218484 0.214720 0.00000 1.75167288e+00 -1.31514056e-01 -1.01894965e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4523 -0.3343 -0.0259 4.4649 -54.3001 -49.1788 -56.9740 -4.5009 0.8779 0.3740 -0.8158 4.3055 -3.4897 -4.5009 0.8779 0.3740 32.0300 -9.6619 1.3218 5.2353 3.3680 1.4598 -0.9228 -2.0472 1.3728 0.4202 -956.6526 -632.8458 -114.8261 -24.9261 -6.4021 6.3724 3.0404 -10.4932 -6.7498 -266.7904 -185.0405 -132.7952 -2.3969 -5.7146 2.0965 0 -382.9016887 4.28E-9 2.42E-5 -0.6065186,3.2010003,-2.5944817,-3.3462956,0.6527216,0.2780318 C01 [X(C7H12N2)] 1.7516729 -0.1315141 -0.0101895 @ -0.000012759 -0.000022450 0.000109773 0.000016187 0.000009088 0.000005778 0.000065814 0.000021982 -0.000053521 -0.000033670 -0.000000995 0.000016579 -0.000010303 -0.000003579 -0.000015981 -0.000029225 -0.000030025 -0.000015043 0.000065592 0.000006865 -0.000013091 -0.000012293 0.000014436 -0.000002709 -0.000022001 -0.000032152 -0.000026558 0.000003229 0.000011442 -0.000004462 -0.000007549 0.000004704 -0.000002150 0.000010561 -0.000011289 0.000001110 0.000006219 -0.000006450 -0.000010601 0.000007590 0.000025522 -0.000034202 -0.000024170 -0.000002960 0.000009200 0.000002123 0.000005652 -0.000012451 -0.000008492 0.000003871 0.000013340 -0.000004931 0.000027561 -0.000001114 -0.000003726 -0.000014695 0.000008508 -0.000000857 -0.000002505 0.000016642 -0.000007338 -0.000004023 0.000010953 112.0883 AuxInfo=1/0/N:8,9,3,4,7,5,6,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CCC3C3C3CCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5s6;s5;s6;s3;s3;s4;s4;s1;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000081731 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:8,9,3,4,7,5,6,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CCC3C3C3CCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5s6;s5;s6;s3;s3;s4;s4;s1;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-729.inp" -scrdir="/scratch/" chk=000081731-Freq.chk nprocshared=8 mem=31GB #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 000081731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 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| 0.000152 0.000050 0.036038 0.009972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.417517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 447.1894216785 114 264 114 34 34 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 0 112.0883 AuxInfo=1/0/N:8,9,3,4,7,5,6,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CCC3C3C3CCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5s6;s5;s6;s3;s3;s4;s4;s1;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269951 0.000000 1.465072 2.559312 0.000000 2.526064 1.473248 1.563329 0.000000 1.384071 3.245521 2.519941 3.057289 0.000000 3.172038 1.325181 3.022460 2.416505 2.606946 0.000000 2.470692 2.531253 3.026320 2.989662 1.391268 1.470870 0.000000 2.433322 4.736732 3.836494 4.513236 1.521208 3.955942 2.528955 0.000000 4.625837 2.416867 4.476061 3.795640 3.869660 1.526078 2.522128 5.000364 0.000000 2.087129 3.462873 1.105629 2.202175 3.384649 4.090927 4.078708 4.506004 5.543577 0.000000 2.122945 2.665385 1.107679 2.174542 2.933610 3.052791 3.219105 4.245032 4.305994 1.787585 0.000000 3.422911 2.088467 2.179835 1.106185 4.129797 3.299252 4.063872 5.570500 4.502088 2.386131 2.620331 0.000000 2.634570 2.139746 2.175349 1.111011 3.042838 2.809206 3.098644 4.326771 4.194634 2.635238 3.065509 1.788410 0.000000 1.019652 4.233715 2.141261 3.307187 2.063852 4.172763 3.351493 2.523841 5.622123 2.285772 2.835922 4.077570 3.249364 0.000000 3.394807 3.418356 4.103449 4.048703 2.097469 2.166735 1.096523 2.636080 2.599101 5.145588 4.228939 5.111955 4.073407 4.161302 0.000000 2.692631 5.258240 4.130236 4.782419 2.180544 4.651394 3.309722 1.108153 5.807956 4.593232 4.753286 5.782596 4.383140 2.437562 3.507008 0.000000 3.368547 5.080638 4.674970 5.116682 2.171543 4.089386 2.629460 1.100333 4.856786 5.450294 5.028009 6.213634 4.881886 3.588179 2.276928 1.783513 0.000000 2.785054 5.352857 4.152920 5.112630 2.181893 4.585461 3.210939 1.107036 5.574934 4.739895 4.362371 6.117835 5.095473 2.717023 3.297961 1.786946 1.788654 0.000000 5.278416 2.472222 4.843037 3.944364 4.727059 2.157946 3.451470 5.974412 1.100571 5.833625 4.618771 4.404725 4.438243 6.292202 3.671737 6.730893 5.904815 6.549726 0.000000 4.901623 3.164036 4.839924 4.469889 4.089027 2.185854 2.817708 5.078734 1.106715 5.925813 4.462370 5.193127 4.988203 5.877353 2.704768 6.021726 4.894029 5.461644 1.799883 0.000000 5.132546 3.155815 5.192807 4.432361 4.179576 2.179978 2.796958 5.098555 1.107537 6.256964 5.183241 5.200338 4.582981 6.073647 2.532988 5.845540 4.744136 5.790002 1.797234 1.781841 0.000000 C7H12N2 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 0 112.0883 AuxInfo=1/0/N:8,9,3,4,7,5,6,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CCC3C3C3CCHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5s6;s5;s6;s3;s3;s4;s4;s1;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2068246 1.4572611 0.9313512 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= 3081 NPrTT= 15450 LenC2= 3010 LenP2D= 10879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.51D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -382.703561350646 -382.774571927890 -0.071010577244 -382.833750921336 -0.059178993446 -382.433304597668 0.400446323669 -382.859281650297 -0.425977052629 -382.900625333549 -0.041343683253 -382.901440741687 -0.000815408137 -382.901564081311 -0.000123339625 -382.901590794808 -0.000026713497 -382.901592218815 -0.000001424007 -382.901711721094 -0.000119502279 -382.901712082329 -0.000000361235 -382.901712068209 0.000000014119 -382.901712090634 -0.000000022424 -382.901712093613 -0.000000002979 -382.901712093901 -0.000000000288 -382.901712093933 -0.000000000032 -382.901712093944 -0.000000000011 -382.901712094 18 3.809334732871e+02 -1.784418066001e+03 5.733934589410e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22524857. IVT= 59368 IEndB= 59368 NGot= 4160749568 MDV= 4139202911 LenX= 4139202911 LenY= 4139189474 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= 6555 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22523899. 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= 6555 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= 4.12D-15 1.52D-09 XBig12= 2.44D+02 9.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 1.05D+02 1.60D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 1.51D-01 3.92D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 4.09D-05 7.43D-04. 28 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 2.45D-09 4.69D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 8.22D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.92D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.931 2.464 102.027 0.731 -0.508 58.685 209.458 3.467 181.798 5.618 -1.665 93.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT388.200S 2017-06-13T06:11:07.000+02:00 -14.02196 -13.95387 -9.95166 -9.93407 -9.92221 -9.90797 -9.90401 -9.87873 -9.86808 -0.86609 -0.80716 -0.72041 -0.66569 -0.64016 -0.61806 -0.56686 -0.52067 -0.47384 -0.45707 -0.43350 -0.39016 -0.37647 -0.36959 -0.36476 -0.35204 -0.34931 -0.34727 -0.33142 -0.31207 -0.29928 -0.27458 -0.22878 -0.17312 -0.16012 -0.03981 0.04194 0.05094 0.08974 0.10872 0.11677 0.12303 0.12913 0.13557 0.15106 0.15973 0.16267 0.17316 0.17902 0.18647 0.19644 0.20955 0.21670 0.22937 0.23914 0.24870 0.25962 0.27160 0.28344 0.29023 0.30520 0.31599 0.32251 0.33209 0.35359 0.36475 0.36626 0.38807 0.40613 0.42483 0.43252 0.44188 0.45524 0.48912 0.51024 0.53073 0.56219 0.58738 0.60778 0.67513 0.68613 0.70198 0.73178 0.79608 0.81707 0.83473 0.89937 0.92778 0.93432 0.94027 0.99722 1.00825 1.05554 1.07851 1.09609 1.10756 1.11249 1.12640 1.15320 1.16008 1.23496 1.28261 1.29532 1.34392 1.42083 1.50398 22.37027 22.52921 22.56858 22.61631 22.62635 22.65871 22.73516 31.49518 31.58207 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 N N C C C C C C C H H H H H H H H H H H H -0.352062 -0.043977 -0.425981 -0.468776 0.367270 0.140293 -0.385934 -0.797350 -0.782507 0.200983 0.245719 0.215613 0.212317 0.294909 0.191767 0.220301 0.245680 0.237869 0.250656 0.218485 0.214726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.057153 -0.043977 0.020721 -0.040846 0.367270 0.140293 -0.194167 -0.093501 -0.098641 0.00000 1.75551212e+00 2.01647751e-02 5.63475678e-02 1.10931071e+02 2.46352680e+00 1.02026686e+02 7.30669939e-01 -5.08116642e-01 5.86846156e+01 -0.0005 -0.0001 0.0001 7.6808 13.6617 25.2126 94.0985 103.4819 130.7948 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 94.0939 103.4540 130.7652 169.1162 197.3244 270.4648 299.0605 387.5966 400.6462 407.1470 416.6040 534.2932 597.5536 606.9481 653.5516 796.2822 808.4386 872.6570 898.0237 941.6164 978.3335 1021.0024 1036.9697 1046.2496 1055.3828 1094.3136 1115.1334 1211.7545 1225.3515 1237.8933 1289.0327 1320.0363 1347.4667 1374.2832 1397.1859 1405.2734 1451.5090 1458.0267 1460.5801 1466.2831 1467.4102 1470.4883 1524.4007 1576.6964 1633.7359 2956.6995 2971.0373 2972.7303 2984.8683 3028.1678 3043.8997 3050.4674 3051.1226 3113.9145 3118.3048 3123.5410 3560.2249 1.1158 2.6993 1.1317 2.2055 2.2600 2.6423 2.2318 3.3790 1.4612 2.9167 3.2541 3.5225 2.4255 3.5912 3.0193 3.1436 1.2460 2.8927 2.8776 2.3678 1.7125 1.7986 1.7132 1.5286 1.9092 3.1145 2.8928 1.3659 1.9928 1.7357 1.3578 1.2076 1.2752 1.2492 1.2346 1.5001 1.1351 1.1690 1.0747 1.0498 1.0538 1.0590 1.8959 5.2764 5.4688 1.0642 1.0396 1.0379 1.0612 1.0991 1.0975 1.0971 1.1017 1.0951 1.0975 1.0898 1.0774 0.0058 0.0170 0.0114 0.0372 0.0518 0.1139 0.1176 0.2991 0.1382 0.2849 0.3328 0.5925 0.5103 0.7795 0.7598 1.1744 0.4798 1.2979 1.3673 1.2369 0.9657 1.1047 1.0854 0.9859 1.2529 2.1975 2.1194 1.1817 1.7629 1.5671 1.3293 1.2397 1.3642 1.3901 1.4200 1.7454 1.4090 1.4642 1.3508 1.3298 1.3369 1.3492 2.5958 7.7284 8.6001 5.4816 5.4065 5.4039 5.5705 5.9379 5.9914 6.0149 6.0425 6.2565 6.2875 6.2648 8.0462 0.5202 0.1983 1.0298 2.3246 7.4131 2.1499 3.2537 22.4100 71.3462 7.1561 12.3918 0.8304 6.2632 6.1448 0.6386 1.3349 35.8909 19.7303 3.4333 2.3977 1.4385 6.0428 3.0792 12.7711 0.4526 0.6219 5.4785 17.1692 14.2290 12.8993 3.6317 19.1872 14.3953 27.5550 13.0658 19.6632 20.2163 36.6096 8.8781 18.4218 11.5510 19.5263 65.6497 121.9372 200.5066 58.3007 46.5669 23.5821 46.9013 52.2374 21.5445 26.9058 46.6691 5.7732 13.0808 28.9104 31.7257 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 -0.01 0.00 -0.05 0.00 -0.01 0.03 0.01 -0.03 0.01 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