Gaussian 09 GINC-KIMIK2075 CBGUSER 000066725 EM64L-G09RevD.01 30-May-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 172.1418 0 1 AuxInfo=1/0/N:14,12,13,11,9,7,8,6,10,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28NN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s5s7;s4;s2;s9s10;s1;s1;s10;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16699.inp" -scrdir="/scratch/" chk=000066725.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 000066725 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 4 5 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 3 12 13 5 10 6 7 5 6 9 8 15 8 16 17 11 18 11 14 19 20 21 22 23 24 25 26 27 28 1.4093 1.4499 1.4501 1.3466 1.3527 1.3919 1.3893 1.4105 1.4053 1.4014 1.3922 1.087 1.397 1.0855 1.0886 1.3874 1.0877 1.3801 1.4922 1.0843 1.0957 1.0957 1.0958 1.0957 1.0958 1.0958 1.095 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 3 12 5 1 1 6 5 5 6 2 2 4 3 3 4 3 3 8 5 5 7 4 4 11 2 2 11 9 9 10 1 1 1 20 20 21 1 1 1 23 23 24 10 10 10 26 26 27 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 13 10 6 7 7 6 9 9 4 8 8 4 15 15 8 16 16 7 17 17 11 18 18 11 14 14 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 120.4647 120.4513 119.0809 118.2123 120.1977 120.2203 119.582 120.326 118.0909 121.5831 121.8456 120.0875 118.0669 120.3954 121.7644 117.8402 120.0126 122.8491 117.1383 121.6171 119.7439 118.6389 120.1983 120.7566 119.045 124.1177 116.4795 119.4028 117.5352 120.5703 121.8945 111.1724 111.1497 111.7009 109.5791 106.485 106.5425 111.1737 111.6797 111.181 106.4775 109.6301 106.4851 111.0676 110.3639 110.3576 107.9372 107.9438 109.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 12 12 13 13 3 3 3 13 13 13 3 3 3 12 12 12 10 10 5 5 1 1 7 7 1 1 6 6 6 6 9 9 5 5 9 9 5 5 6 6 2 2 4 4 3 3 16 16 4 4 18 18 2 2 14 14 2 2 2 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 5 5 10 10 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 6 7 6 7 20 21 22 20 21 22 23 24 25 23 24 25 4 8 11 14 4 15 4 15 8 16 8 16 2 8 2 8 3 15 3 15 11 18 11 18 7 17 7 17 5 17 5 17 10 19 10 19 9 19 9 19 26 27 28 26 27 28 179.9618 -0.0056 -0.6787 179.354 -60.9116 61.4433 -179.7054 119.7202 -117.9249 0.9264 61.5167 -179.7121 -60.9265 -119.115 -0.3438 118.4418 0.0032 179.9916 -0.0003 179.9895 -179.977 0.0042 -0.0094 179.9717 179.9678 -0.0427 0.0002 179.9897 179.9853 -0.0033 -0.0025 -179.991 0.011 -179.9709 179.9983 0.0165 -0.0013 179.9952 -179.9889 0.0076 -179.9948 0.0041 -0.006 179.9928 0.0076 -179.9912 -179.9825 0.0187 0.004 -179.9974 -179.9926 0.006 -0.0033 179.9981 -179.9928 0.0086 0.0176 119.6888 -119.6577 -179.9921 -60.3209 60.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5836 LenP2D= 19931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.26D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00869 0.01029 0.01032 0.01164 0.01568 0.01669 0.01997 0.02039 0.02053 0.02105 0.02123 0.02149 0.02157 0.02168 0.02183 0.02204 0.02256 0.02300 0.02339 0.07179 0.07233 0.07300 0.07420 0.07498 0.07544 0.12342 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16068 0.16176 0.16486 0.22335 0.22581 0.23352 0.24051 0.24582 0.24802 0.25000 0.25018 0.25430 0.26865 0.33311 0.34151 0.34156 0.34161 0.34168 0.34178 0.34227 0.34277 0.34285 0.34461 0.34951 0.35019 0.35119 0.35239 0.35459 0.35995 0.38357 0.38799 0.41795 0.42167 0.44195 0.44917 0.45019 0.45811 0.46944 0.47630 0.48377 0.53081 0.55595 RFO step: Lambda=-2.93521742D-06. 1 2 3 0.00178325 0.00000178 0.00000000 0.00000100 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D58 D59 D60 D61 D62 2.64546 2.77492 2.77065 2.62309 2.55486 2.67745 2.73624 2.73913 2.69307 2.71470 2.70350 2.06874 2.63001 2.06665 2.06870 2.63379 2.07289 2.72237 2.86422 2.07093 2.09600 2.09647 2.08179 2.09762 2.08142 2.09772 2.08066 2.09173 2.09174 2.10717 2.08444 2.09155 2.06878 2.12530 2.09981 2.05808 2.10006 2.03260 2.15052 2.15179 2.07414 2.05726 2.11447 2.10685 2.06186 2.11955 2.08963 2.07401 2.11695 2.05319 2.11304 2.08989 2.08759 2.10571 2.12668 2.05304 2.10347 2.09663 2.10743 2.07912 1.95502 1.95634 1.90591 1.88394 1.87946 1.88016 1.95017 1.91339 1.95051 1.88408 1.87894 1.88428 1.91032 1.94322 1.94323 1.89839 1.89838 1.86903 -3.14008 0.00165 -0.00588 3.13585 -1.05456 1.06624 -3.13490 2.09446 -2.06792 0.01412 1.05625 -3.13895 -1.05050 -2.09268 -0.00469 2.08377 -0.00006 -3.14149 0.00006 -3.14157 -3.14079 0.00030 0.00067 -3.14143 3.14081 -0.00126 -0.00065 3.14047 3.14157 -0.00019 0.00002 3.14144 -0.00026 -3.14137 3.14129 0.00019 0.00003 -3.14159 -3.14152 0.00004 -3.14154 0.00031 0.00022 -3.14113 0.00020 3.14154 -3.14092 0.00042 -0.00003 3.14156 3.14159 -0.00001 -0.00002 3.14158 -3.14157 0.00003 0.00022 2.09963 -2.09918 -3.14141 -1.04200 1.04237 -0.00009 -0.00004 0.00019 0.00008 -0.00030 -0.00005 -0.00016 -0.00063 0.00000 0.00004 -0.00011 -0.00006 0.00008 -0.00001 -0.00001 -0.00011 0.00000 0.00011 -0.00009 -0.00012 -0.00007 -0.00009 -0.00008 -0.00012 -0.00006 -0.00011 -0.00003 -0.00005 -0.00006 -0.00021 0.00034 -0.00013 -0.00006 0.00028 -0.00038 0.00010 0.00004 0.00020 -0.00024 -0.00003 -0.00013 0.00016 -0.00011 0.00010 0.00001 -0.00013 0.00002 0.00012 -0.00006 -0.00002 0.00008 -0.00009 -0.00005 0.00014 0.00014 0.00005 -0.00018 -0.00016 0.00016 0.00000 -0.00004 -0.00005 0.00006 0.00007 -0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 0.00010 -0.00002 0.00020 -0.00006 -0.00006 -0.00008 -0.00008 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00004 0.00000 -0.00004 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 0.00000 0.00000 0.00001 -0.00022 0.00014 0.00018 0.00019 -0.00013 -0.00004 0.00027 -0.00033 -0.00019 0.00021 0.00006 0.00003 -0.00021 0.00000 -0.00002 -0.00028 -0.00001 0.00023 -0.00003 0.00000 -0.00004 -0.00004 -0.00009 -0.00002 -0.00010 -0.00003 -0.00004 -0.00002 -0.00002 0.00027 -0.00010 -0.00017 -0.00001 0.00006 0.00009 -0.00016 -0.00003 -0.00005 0.00008 0.00006 -0.00013 0.00008 0.00014 -0.00008 -0.00006 -0.00002 -0.00040 0.00042 -0.00001 -0.00039 0.00040 0.00005 -0.00021 0.00016 -0.00006 0.00016 -0.00010 0.00000 0.00035 -0.00035 -0.00004 -0.00006 -0.00003 -0.00004 0.00009 0.00009 -0.00009 0.00004 -0.00008 0.00013 -0.00010 0.00011 -0.00003 0.00002 0.00003 0.00008 0.00008 -0.00018 -0.00005 -0.00005 0.00004 0.00004 0.00005 -0.00007 -0.00001 -0.00003 -0.00016 -0.00010 -0.00021 -0.00008 0.00003 -0.00012 0.00001 0.00012 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00009 0.00000 0.00009 -0.00010 -0.00022 -0.00009 0.00051 0.00018 -0.00057 -0.00004 -0.00022 -0.00147 0.00003 0.00015 -0.00020 -0.00017 0.00020 0.00000 -0.00001 -0.00019 0.00001 0.00038 -0.00025 -0.00032 -0.00019 -0.00025 -0.00020 -0.00032 -0.00015 -0.00030 -0.00008 -0.00013 -0.00014 -0.00090 0.00143 -0.00052 -0.00034 0.00115 -0.00169 0.00054 0.00008 0.00078 -0.00086 -0.00016 -0.00047 0.00063 -0.00051 0.00055 -0.00004 -0.00045 -0.00015 0.00060 -0.00029 -0.00019 0.00049 -0.00037 -0.00044 0.00081 0.00063 0.00014 -0.00077 -0.00053 0.00079 -0.00026 -0.00023 -0.00026 0.00023 0.00051 -0.00008 -0.00017 -0.00009 -0.00023 -0.00012 -0.00025 0.00094 -0.00024 0.00121 -0.00034 -0.00036 -0.00050 -0.00050 0.00046 0.00001 -0.00012 0.00080 0.00068 -0.00028 0.00003 -0.00019 -0.00108 -0.00078 -0.00099 -0.00003 -0.00056 -0.00109 0.00076 0.00023 -0.00030 0.00000 0.00004 0.00000 0.00005 -0.00010 0.00006 0.00002 0.00018 0.00005 0.00011 -0.00008 -0.00001 -0.00004 -0.00008 -0.00001 -0.00005 0.00006 -0.00010 0.00003 -0.00013 0.00002 -0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00005 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00004 -0.00009 0.00002 0.00001 -0.00004 0.00007 -0.00044 0.00004 0.00069 0.00037 -0.00070 -0.00007 0.00005 -0.00180 -0.00016 0.00035 -0.00014 -0.00014 -0.00001 0.00000 -0.00003 -0.00047 0.00000 0.00061 -0.00028 -0.00033 -0.00022 -0.00028 -0.00029 -0.00034 -0.00025 -0.00033 -0.00012 -0.00015 -0.00016 -0.00063 0.00133 -0.00069 -0.00035 0.00122 -0.00160 0.00038 0.00005 0.00073 -0.00078 -0.00011 -0.00060 0.00071 -0.00036 0.00047 -0.00010 -0.00047 -0.00055 0.00102 -0.00030 -0.00058 0.00088 -0.00032 -0.00065 0.00097 0.00057 0.00030 -0.00087 -0.00053 0.00113 -0.00060 -0.00027 -0.00032 0.00020 0.00047 0.00001 -0.00007 -0.00018 -0.00019 -0.00020 -0.00013 0.00084 -0.00013 0.00117 -0.00032 -0.00033 -0.00042 -0.00042 0.00028 -0.00004 -0.00016 0.00084 0.00072 -0.00022 -0.00004 -0.00020 -0.00111 -0.00094 -0.00109 -0.00024 -0.00064 -0.00105 0.00064 0.00023 -0.00018 0.00000 0.00005 0.00000 0.00004 -0.00009 0.00007 0.00003 0.00018 0.00004 0.00009 -0.00008 -0.00002 -0.00004 -0.00008 -0.00001 -0.00005 0.00005 -0.00010 0.00002 -0.00013 0.00002 -0.00001 0.00005 0.00002 -0.00001 0.00000 0.00003 0.00004 0.00005 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00003 0.00001 -0.00007 0.00001 0.00005 -0.00003 2.64502 2.77496 2.77134 2.62346 2.55416 2.67738 2.73629 2.73733 2.69292 2.71506 2.70336 2.06859 2.63000 2.06664 2.06867 2.63332 2.07289 2.72298 2.86395 2.07061 2.09578 2.09618 2.08150 2.09728 2.08117 2.09739 2.08053 2.09158 2.09158 2.10654 2.08576 2.09086 2.06843 2.12652 2.09821 2.05846 2.10011 2.03333 2.14974 2.15168 2.07354 2.05797 2.11411 2.10732 2.06175 2.11908 2.08908 2.07503 2.11664 2.05261 2.11393 2.08957 2.08694 2.10667 2.12725 2.05334 2.10260 2.09610 2.10857 2.07852 1.95475 1.95602 1.90611 1.88440 1.87947 1.88009 1.94999 1.91320 1.95031 1.88395 1.87978 1.88415 1.91149 1.94290 1.94290 1.89797 1.89796 1.86931 -3.14012 0.00149 -0.00504 3.13657 -1.05478 1.06620 -3.13510 2.09335 -2.06886 0.01303 1.05601 -3.13959 -1.05155 -2.09204 -0.00446 2.08358 -0.00006 -3.14144 0.00006 -3.14152 -3.14088 0.00037 0.00070 -3.14124 3.14085 -0.00116 -0.00073 3.14045 3.14153 -0.00027 0.00001 3.14139 -0.00021 -3.14147 3.14131 0.00005 0.00005 3.14159 -3.14147 0.00007 -3.14154 0.00030 0.00025 -3.14109 0.00025 3.14158 -3.14092 0.00041 -0.00006 3.14154 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00018 2.09964 -2.09926 -3.14140 -1.04194 1.04234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000629 0.000105 0.007677 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940425e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 4 5 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 3 12 13 5 10 6 7 5 6 9 8 15 8 16 17 11 18 11 14 19 20 21 22 23 24 25 26 27 28 1.3999 1.4684 1.4662 1.3881 1.352 1.4168 1.448 1.4495 1.4251 1.4366 1.4306 1.0947 1.3917 1.0936 1.0947 1.3937 1.0969 1.4406 1.5157 1.0959 1.1092 1.1094 1.1016 1.11 1.1014 1.1101 1.101 1.1069 1.1069 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 3 12 5 1 1 6 5 5 6 2 2 4 3 3 4 3 3 8 5 5 7 4 4 11 2 2 11 9 9 10 1 1 1 20 20 21 1 1 1 23 23 24 10 10 10 26 26 27 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 13 10 6 7 7 6 9 9 4 8 8 4 15 15 8 16 16 7 17 17 11 18 18 11 14 14 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 120.7322 119.4295 119.8369 118.5324 121.7709 120.31 117.9191 120.3246 116.4594 123.216 123.2883 118.8393 117.8724 121.1505 120.7137 118.1358 121.4413 119.7269 118.8318 121.2921 117.6394 121.0685 119.7419 119.6101 120.648 121.8497 117.6302 120.52 120.1283 120.7471 119.1247 112.0143 112.09 109.2004 107.9416 107.6854 107.7253 111.7366 109.6293 111.7559 107.9498 107.6554 107.9614 109.4533 111.3383 111.3389 108.7698 108.7689 107.0876 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 D58 D59 D60 D61 12 12 13 13 3 3 3 13 13 13 3 3 3 12 12 12 10 10 5 5 1 1 7 7 1 1 6 6 6 6 9 9 5 5 9 9 5 5 6 6 2 2 4 4 3 3 16 16 4 4 18 18 2 2 14 14 2 2 2 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 5 5 10 10 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 6 7 6 7 20 21 22 20 21 22 23 24 25 23 24 25 4 8 11 14 4 15 4 15 8 16 8 16 2 8 2 8 3 15 3 15 11 18 11 18 7 17 7 17 5 17 5 17 10 19 10 19 9 19 9 19 26 27 28 26 27 -179.9132 0.0948 -0.3371 179.6709 -60.4217 61.0911 -179.6166 120.0039 -118.4833 0.809 60.5185 -179.8487 -60.189 -119.9016 -0.2687 119.391 -0.0037 -179.9939 0.0036 -179.9984 -179.9538 0.0174 0.0384 -179.9904 179.9552 -0.072 -0.0371 179.9357 179.9988 -0.0109 0.001 179.9913 -0.0151 -179.987 179.9826 0.0106 0.0018 180.0002 -179.996 0.0025 -179.9968 0.0175 0.0125 -179.9732 0.0117 179.9969 -179.9613 0.0239 -0.0018 179.9979 -180.0002 -0.0005 -0.001 179.9993 180.0012 0.0015 0.0124 120.3001 -120.2744 -179.9896 -59.7019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:14,12,13,11,9,7,8,6,10,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28NN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s5s7;s4;s2;s9s10;s1;s1;s10;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577536 0.000000 1.409348 4.168233 0.000000 3.716515 2.409835 2.427282 0.000000 4.231166 1.346603 2.821821 1.410524 0.000000 2.428377 3.683403 1.391896 1.405321 2.442590 0.000000 2.426406 3.658312 1.389300 2.788795 2.434981 2.403499 0.000000 3.703811 2.373066 2.413147 2.403301 1.392243 2.775194 1.396981 0.000000 4.878187 2.782440 3.717358 1.401380 2.411424 2.449830 4.190001 3.674693 0.000000 6.347201 1.352730 4.967158 2.730336 2.316353 4.135273 4.751317 3.598365 2.366433 0.000000 6.112176 2.414320 4.844681 2.417571 2.763779 3.712248 5.019897 4.155892 1.387396 1.380128 0.000000 1.449874 6.427695 2.482017 4.909270 5.119330 3.755964 2.844141 4.241035 6.176429 7.376678 7.326508 0.000000 1.450079 6.442447 2.482031 4.249910 5.122750 2.844787 3.753749 4.895105 5.111547 6.980041 6.465336 2.499723 0.000000 7.806509 2.420054 6.413045 4.222177 3.661870 5.626710 6.062559 4.792222 3.739957 1.492218 2.480651 8.778495 8.471398 0.000000 2.689099 4.546920 2.170663 2.140832 3.411447 1.086965 3.401362 3.861601 2.657099 4.757160 4.038796 4.133795 2.505523 6.234197 0.000000 2.704817 4.496872 2.178190 3.872958 3.391777 3.407059 1.085497 2.124443 5.273682 5.687474 6.063269 2.525083 4.149216 6.916517 4.330715 0.000000 4.567837 2.616658 3.389664 3.396211 2.151078 3.863545 2.143424 1.088571 4.558130 3.963296 4.799249 4.849975 5.853599 4.899799 4.950099 2.413883 0.000000 5.028814 3.870045 4.091896 2.169303 3.409111 2.706383 4.847744 4.567074 1.087674 3.354031 2.138497 6.426260 4.946629 4.615670 2.453262 5.926025 5.522591 0.000000 7.024443 3.393741 5.817765 3.404365 3.847902 4.597697 6.081967 5.240090 2.151948 2.159143 1.084326 8.294896 7.233160 2.712303 4.741729 7.134418 5.863331 2.467001 0.000000 2.109533 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2.807367 4.204875 5.228892 2.855569 4.174315 5.175932 4.956490 6.986700 6.315703 3.282861 1.110067 8.490305 2.320501 4.658969 6.192878 4.690174 7.044230 4.169664 3.755761 3.348327 1.792151 1.788715 0.000000 8.191022 2.514437 6.791578 4.820418 3.901496 6.202499 6.149441 4.790763 4.605750 2.149682 3.468085 9.002749 9.029725 1.101035 6.963985 6.901512 4.594234 5.587136 3.826738 8.921143 8.931587 10.054346 8.959480 10.076552 8.956428 0.000000 8.502745 3.197368 7.133665 4.860802 4.392112 6.266092 6.799001 5.568505 4.201255 2.177949 2.887023 9.508294 9.111472 1.106898 6.814551 7.691165 5.651047 4.976477 2.822042 9.444668 9.620974 10.492446 8.842424 10.195372 9.019203 1.794937 0.000000 8.503002 3.197227 7.133718 4.860808 4.392025 6.266111 6.798858 5.568304 4.201354 2.177958 2.887178 9.508190 9.110426 1.106901 6.814671 7.690813 5.650651 4.976623 2.822326 9.611444 9.452620 10.493734 9.019597 10.194278 8.839039 1.794929 1.780583 0.000000 2.0144634 0.3580007 0.3057588 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5807 LenP2D= 19760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.72D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.156321769791 -574.248261770643 -0.091940000852 -574.377376938614 -0.129115167971 -574.375128884809 0.002248053805 -574.384692472789 -0.009563587980 -574.385064872898 -0.000372400109 -574.385091702231 -0.000026829333 -574.385099067797 -0.000007365567 -574.384921696035 0.000177371762 -574.384921469272 0.000000226763 -574.384921886922 -0.000000417650 -574.384921937866 -0.000000050944 -574.384921950199 -0.000000012333 -574.384921950491 -0.000000000292 -574.384921950579 -0.000000000088 -574.384921950586 -0.000000000007 -574.384921951 16 5.724460176021e+02 -3.010232625596e+03 1.025843876688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37789729e+00 8.42322670e-01 -3.03599704e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002574252 -0.001263698 0.000105716 -0.030243449 -0.009006500 -0.000030141 0.041946947 0.032423536 0.000157988 0.016767170 0.015538327 0.000021964 -0.000366795 0.001039940 0.000019639 -0.001667314 0.011787412 -0.000064600 -0.025227371 -0.037356124 -0.000032326 0.026734578 -0.024835875 -0.000004904 -0.013409502 0.021439357 0.000028376 -0.016249513 -0.044596393 -0.000081494 0.018584115 0.031986169 0.000058307 0.002991309 -0.002876561 -0.000015719 0.001806866 0.001827037 0.000028282 -0.006929599 -0.006910909 0.000007414 0.002771925 0.003815494 -0.000003320 0.005591767 -0.001469894 -0.000008566 -0.004666339 -0.002801218 -0.000018110 0.004660510 0.005241650 0.000006162 -0.006078391 0.003122171 0.000003618 -0.000322767 -0.008139890 0.005253432 -0.000120792 -0.008271684 -0.005405824 0.002123898 0.005346460 0.000025228 -0.004512310 0.007274128 0.005387717 0.004268752 -0.004008150 0.000045425 -0.004560955 0.007169123 -0.005466439 0.001458002 -0.004037247 -0.000011016 -0.006385557 0.003779546 0.004338085 -0.006390934 0.003783791 -0.004344893 0.044596393 0.012457173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.400183349516 -574.400218744015 -0.000035394499 -574.400210497897 0.000008246118 -574.400220695618 -0.000010197720 -574.400220986647 -0.000000291030 -574.400221002780 -0.000000016133 -574.400221007747 -0.000000004967 -574.400221008227 -0.000000000480 -574.400221008242 -0.000000000015 -574.400221008229 0.000000000013 -574.400221008 10 5.714451043207e+02 -2.982064895460e+03 1.012374576723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.024086 -13.978024 -9.944929 -9.933314 -9.932223 -9.929478 -9.921703 -9.910089 -9.907004 -9.901181 -9.900436 -9.896070 -9.892374 -9.878029 -0.868788 -0.847581 -0.757388 -0.719270 -0.688460 -0.674476 -0.655507 -0.635850 -0.591515 -0.563375 -0.532153 -0.525056 -0.471782 -0.465211 -0.447085 -0.418894 -0.416631 -0.409932 -0.384428 -0.371260 -0.368418 -0.367297 -0.365552 -0.361101 -0.348524 -0.340178 -0.339203 -0.320407 -0.314957 -0.294757 -0.294048 -0.260778 -0.233442 -0.204328 -0.186837 -0.160310 -0.066104 -0.027883 -0.004684 0.055598 0.067786 0.077175 0.092462 0.101440 0.114820 0.115435 0.132946 0.136352 0.136920 0.139131 0.139479 0.156609 0.162991 0.168097 0.181117 0.182326 0.200660 0.202583 0.207059 0.213166 0.219405 0.229824 0.231382 0.245399 0.264831 0.269034 0.285376 0.292829 0.309209 0.310068 0.313591 0.323223 0.328798 0.334757 0.337436 0.347774 0.348910 0.354767 0.361066 0.368585 0.377211 0.380661 0.388012 0.397492 0.403641 0.414832 0.427942 0.429083 0.432567 0.446527 0.467768 0.470001 0.475192 0.487193 0.502416 0.533626 0.544411 0.561610 0.575681 0.603367 0.629774 0.663045 0.672527 0.682772 0.689439 0.696773 0.720760 0.758639 0.773509 0.804848 0.825437 0.844059 0.879042 0.909829 0.932815 0.937703 0.984437 0.988566 0.999376 1.008484 1.031398 1.052694 1.053329 1.074801 1.083685 1.096245 1.105874 1.121960 1.141052 1.157625 1.167982 1.215537 1.234542 1.297215 1.330726 1.364012 1.404068 1.434571 1.484127 1.582155 22.299868 22.478611 22.523814 22.552820 22.567459 22.598269 22.604541 22.650700 22.682014 22.743616 22.763355 22.797885 31.544634 31.582662 22.047441 22.045808 15.956920 15.957930 15.957864 15.956485 15.953572 15.953417 15.954421 15.954580 15.954634 15.953957 15.953512 15.955599 1.823298 1.805183 1.583845 1.639308 1.597885 1.483341 1.596573 1.504187 1.614424 1.535060 1.385408 1.629560 1.238833 1.467347 1.289740 1.306148 0.999972 1.389821 1.239817 0.956034 1.319755 0.994652 1.385533 1.278129 1.319974 1.234511 0.977669 1.285847 1.492016 1.501233 1.143006 1.164434 1.327142 1.256144 1.878985 1.521601 1.523264 1.549909 1.481522 1.728103 1.448346 1.106907 1.191903 1.083213 1.096828 1.180861 1.176600 1.286176 1.129008 1.207364 1.411827 1.110832 1.126708 1.255378 1.406731 1.135113 1.432162 1.098892 1.176925 1.577265 1.590929 1.486258 1.362647 1.381147 1.223236 1.244305 1.361703 1.862243 2.077679 1.941641 1.300756 1.351069 1.037651 1.431494 2.012807 1.634875 1.451875 1.820821 2.147266 1.887952 1.388307 1.988775 1.503560 2.096958 2.312056 2.230502 1.527466 2.156556 2.207154 1.931072 1.489548 2.073572 1.578345 2.234959 2.400503 2.243053 1.528172 2.815715 2.734947 2.476057 3.070046 2.615382 2.231682 2.656115 2.074173 2.009943 2.570310 2.077582 2.238594 2.294454 2.293877 2.909752 2.841054 2.947334 2.945132 2.971946 2.876034 2.919850 2.827006 2.675822 2.643305 2.936782 2.527811 2.532236 2.862877 2.548953 2.748877 2.779526 2.702514 2.713536 2.690177 2.781443 2.771416 2.623555 2.707881 2.806669 3.017836 3.517662 3.408406 4.127407 57.411750 57.412641 57.390859 57.410204 57.394139 57.401956 57.410283 57.387222 57.398709 57.394746 57.397577 57.381309 80.070625 80.067323 5.714451043207D+02 PT650.400S 2017-05-30T15:57:28.000+02:00 Mulliken charges: 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.158386 -0.006678 0.460846 0.489016 -0.123743 -0.583308 -0.372394 -0.370509 -0.344958 0.149645 -0.336144 -0.663211 -0.666926 -0.799380 0.247869 0.252959 0.256757 0.240960 0.245968 0.234060 0.233575 0.223057 0.234443 0.223757 0.234599 0.253738 0.222190 0.222198 0.00000 -9.92948 -9.92170 -9.91009 -9.90700 -9.90118 -9.90044 -9.89607 -9.89237 -9.87803 -0.86879 -0.84758 -0.75739 -0.71927 -0.68846 -0.67448 -0.65551 -0.63585 -0.59151 -0.56338 -0.53215 -0.52506 -0.47178 -0.46521 -0.44708 -0.41889 -0.41663 -0.40993 -0.38443 -0.37126 -0.36842 -0.36730 -0.36555 -0.36110 -0.34852 -0.34018 -0.33920 -0.32041 -0.31496 -0.29476 -0.29405 -0.26078 -0.23344 -0.20433 -0.18684 -0.16031 -0.06610 -0.02788 -0.00468 0.05560 0.06779 0.07717 0.09246 0.10144 0.11482 0.11544 0.13295 0.13635 0.13692 0.13913 0.13948 0.15661 0.16299 0.16810 0.18112 0.18233 0.20066 0.20258 0.20706 0.21317 0.21940 0.22982 0.23138 0.24540 0.26483 0.26903 0.28538 0.29283 0.30921 0.31007 0.31359 0.32322 0.32880 0.33476 0.33744 0.34777 0.34891 0.35477 0.36107 0.36859 0.37721 0.38066 0.38801 0.39749 0.40364 0.41483 0.42794 0.42908 0.43257 0.44653 0.46777 0.47000 0.47519 0.48719 0.50242 0.53363 0.54441 0.56161 0.57568 0.60337 0.62977 0.66304 0.67253 0.68277 0.68944 0.69677 0.72076 0.75864 0.77351 0.80485 0.82544 0.84406 0.87904 0.90983 0.93281 0.93770 0.98444 0.98857 0.99938 1.00848 1.03140 1.05269 1.05333 1.07480 1.08369 1.09625 1.10587 1.12196 1.14105 1.15762 1.16798 1.21554 1.23454 1.29721 1.33073 1.36401 1.40407 1.43457 1.48413 1.58215 22.29987 22.47861 22.52381 22.55282 22.56746 22.59827 22.60454 22.65070 22.68201 22.74362 22.76335 22.79788 31.54463 31.58266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15906 0.83124 0.80558 0.70382 0.93857 0.92864 1.23191 0.07969 0.04044 0.44157 1.15977 0.83027 0.88787 0.75579 0.93878 1.14582 0.83500 -0.07881 0.26932 0.28896 1.17441 0.81405 0.76428 0.32958 0.83701 0.93971 0.79075 -0.08556 -0.17488 0.19746 1.17435 0.81384 0.75586 0.42145 0.92581 0.91490 0.76936 -0.22161 -0.26523 0.20638 1.17434 0.81386 0.76017 0.41465 0.87319 0.91994 0.79714 0.08444 0.08263 0.22256 1.17425 0.81401 0.73776 0.58199 0.90396 0.91945 0.82689 0.10750 0.19709 0.30175 1.17434 0.81407 0.74848 0.54827 0.93734 0.90218 0.78740 0.07377 0.07597 0.28022 1.17440 0.81397 0.75379 0.55951 0.92281 0.94197 0.74424 0.03489 0.17804 0.23198 1.17439 0.81402 0.75502 0.53273 0.92798 0.93397 0.74718 0.02361 0.17655 0.24636 1.17444 0.81410 0.76816 0.36934 0.90072 0.88834 0.75677 -0.10630 0.07488 0.21807 1.17438 0.81409 0.75226 0.52701 0.93306 0.91754 0.76655 0.09810 0.07678 0.25330 1.17426 0.81439 0.73324 0.70420 0.86527 0.86855 0.95121 0.16820 0.14776 0.21693 1.17426 0.81439 0.73336 0.70444 0.93402 0.80078 0.95079 0.21899 0.09999 0.21647 1.17420 0.81430 0.72544 0.71989 0.87447 0.94015 0.91717 0.15690 0.25887 0.20830 0.51699 0.24319 0.51805 0.24184 0.51297 0.23261 0.51632 0.24759 0.51513 0.25589 0.51118 0.25473 0.51110 0.25514 0.51328 0.27037 0.51067 0.25555 0.51352 0.26935 0.51062 0.25558 0.50737 0.24190 0.50762 0.26938 0.50762 0.26937 Mulliken charges: 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.160512 -0.032790 0.413191 0.504887 -0.142934 -0.564655 -0.342029 -0.355600 -0.331829 0.141490 -0.313073 -0.644000 -0.647499 -0.789690 0.239816 0.240101 0.254423 0.236095 0.228977 0.234088 0.233757 0.216349 0.233783 0.217126 0.233798 0.250729 0.222999 0.223004 0.00000 1.45244511e+00 8.13068002e-01 -2.69476862e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6917 2.0666 -0.0068 4.2308 -62.7593 -77.4716 -88.2591 -4.5347 -0.0230 -0.0078 13.4040 -1.3083 -12.0958 -4.5347 -0.0230 -0.0078 35.0826 2.8764 0.0887 10.1729 13.8617 -0.0237 -5.9070 -2.2520 0.0513 -0.0326 -3446.7720 -736.1115 -115.1618 -37.8054 0.2233 -32.0914 0.1839 0.1881 0.1587 -753.7494 -696.3179 -161.4984 -0.0633 0.1358 -2.3762 0 -574.400221 7.75E-9 1.806E-4 9.9655797,-0.9726677,-8.992912,-3.3714261,-0.0171264,-0.0058178 C01 [X(C12H14N2)] 1.4524451 0.813068 -0.0026948 @ -0.000272054 -0.000208009 -0.000049762 -0.000308053 0.000091998 0.000000937 -0.000235239 0.000013589 0.000018958 -0.000392974 -0.000851409 -0.000004848 0.000560517 0.000637857 0.000002205 0.000075862 0.000164868 0.000004836 0.000331388 0.000011062 -0.000003085 -0.000214811 -0.000005632 -0.000000771 -0.000088686 0.000118089 -0.000000618 0.000299371 -0.000354789 -0.000004122 -0.000081971 0.000351978 0.000001821 0.000015836 -0.000090009 0.000002474 0.000095115 0.000341782 0.000029486 0.000091620 0.000089394 0.000001028 -0.000066774 -0.000046093 -0.000005207 0.000036359 0.000042619 0.000001620 -0.000035906 0.000023437 -0.000000050 0.000080992 -0.000031375 0.000000010 0.000030421 -0.000146514 -0.000000251 0.000013539 0.000097592 -0.000023144 0.000012064 0.000104943 0.000043005 -0.000054930 -0.000052977 -0.000012064 0.000085811 -0.000105022 -0.000040543 -0.000062306 0.000017248 0.000002644 0.000085360 -0.000104744 0.000035167 -0.000129032 0.000034805 -0.000000062 0.000063518 -0.000072608 -0.000003154 0.000064962 -0.000072080 0.000003491 172.1418 AuxInfo=1/0/N:14,12,13,11,9,7,8,6,10,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28NN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s5s7;s4;s2;s9s10;s1;s1;s10;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000066725 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:14,12,13,11,9,7,8,6,10,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28NN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s5s7;s4;s2;s9s10;s1;s1;s10;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17106.inp" -scrdir="/scratch/" chk=000066725-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066725 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000844 0.000178 0.017861 0.004068 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.748491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.8449959419 168 392 168 50 50 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 28 28 28 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 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:14,12,13,11,9,7,8,6,10,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28NN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s5s7;s4;s2;s9s10;s1;s1;s10;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.676729 0.000000 1.399918 4.277519 0.000000 3.763732 2.497270 2.475354 0.000000 4.289771 1.388080 2.890130 1.449486 0.000000 2.460878 3.782098 1.416848 1.425112 2.493565 0.000000 2.470291 3.708722 1.447957 2.832639 2.460074 2.454627 0.000000 3.746663 2.426770 2.477065 2.467107 1.430630 2.838059 1.391739 0.000000 4.977960 2.854187 3.808172 1.436559 2.453626 2.517460 4.267641 3.756995 0.000000 6.469286 1.351975 5.090300 2.829512 2.355288 4.252908 4.814654 3.657612 2.456324 0.000000 6.196859 2.441059 4.922484 2.448015 2.775205 3.772513 5.065657 4.205813 1.393743 1.440617 0.000000 1.468421 6.519388 2.493398 4.968204 5.178726 3.804413 2.881100 4.272569 6.285716 7.489874 7.413931 0.000000 1.466163 6.553700 2.475158 4.292258 5.187505 2.867247 3.809764 4.952218 5.209892 7.119592 6.559046 2.539334 0.000000 7.952089 2.454747 6.562359 4.345167 3.735315 5.768168 6.150570 4.880072 3.843620 1.515682 2.567182 8.913516 8.634382 0.000000 2.724471 4.659950 2.188674 2.168122 3.472599 1.094728 3.460418 3.932518 2.738516 4.899144 4.122273 4.187158 2.525799 6.398811 0.000000 2.709151 4.570975 2.205225 3.926219 3.441250 3.448055 1.093623 2.144977 5.360881 5.768456 6.125131 2.515232 4.169435 7.024935 4.373291 0.000000 4.637681 2.619607 3.475177 3.451316 2.167524 3.932665 2.169751 1.094710 4.618432 3.967172 4.816222 4.914325 5.933375 4.929452 5.026993 2.484150 0.000000 5.135365 3.951066 4.179353 2.196392 3.457726 2.769512 4.934304 4.654909 1.096926 3.457721 2.168974 6.545469 5.051970 4.733951 2.535888 6.016418 5.592900 0.000000 7.135999 3.414151 5.916022 3.450166 3.870150 4.679676 6.145157 5.300754 2.169159 2.193891 1.095891 8.408209 7.358501 2.765749 4.852567 7.211630 5.884516 2.513188 0.000000 2.146508 6.497297 2.835766 5.196531 5.221195 4.177704 2.872720 4.189043 6.553426 7.543455 7.593174 1.109157 3.288458 8.912422 4.683919 2.313726 4.693228 6.907513 8.615038 0.000000 2.147627 6.507199 2.841489 5.202543 5.230440 4.181364 2.883982 4.200495 6.558254 7.551977 7.599490 1.109403 3.280232 8.921628 4.684576 2.327368 4.706022 6.910283 8.620677 1.794187 0.000000 2.105678 7.556389 3.393631 5.843438 6.195718 4.566530 3.965915 5.357100 7.083375 8.470072 8.287053 1.101636 2.570678 9.920123 4.732076 3.604485 6.015931 7.212242 9.239172 1.785000 1.785654 0.000000 2.141773 6.546160 2.809283 4.205758 5.231806 2.855314 4.178584 5.180240 4.955923 6.988638 6.316021 3.285712 1.110014 8.492530 2.316247 4.664268 6.198014 4.687705 7.043817 3.770182 4.167063 3.345334 0.000000 2.108978 7.583424 3.385764 5.377647 6.204259 3.953373 4.579172 5.830024 6.310500 8.199729 7.660348 2.577624 1.101439 9.712627 3.613023 4.722052 6.745356 6.124160 8.455987 3.356622 3.344866 2.131637 1.788541 0.000000 2.142051 6.543097 2.807367 4.204874 5.228892 2.855568 4.174315 5.175932 4.956489 6.986700 6.315703 3.282861 1.110067 8.490304 2.320500 4.658968 6.192878 4.690173 7.044229 4.169664 3.755761 3.348327 1.792151 1.788715 0.000000 8.191022 2.514437 6.791578 4.820418 3.901496 6.202499 6.149441 4.790763 4.605749 2.149682 3.468085 9.002749 9.029724 1.101035 6.963985 6.901512 4.594235 5.587136 3.826737 8.921143 8.931586 10.054346 8.959480 10.076552 8.956428 0.000000 8.502745 3.197368 7.133665 4.860803 4.392113 6.266093 6.799001 5.568505 4.201255 2.177949 2.887023 9.508294 9.111472 1.106898 6.814551 7.691166 5.651047 4.976477 2.822042 9.444668 9.620974 10.492446 8.842424 10.195372 9.019203 1.794937 0.000000 8.503002 3.197227 7.133719 4.860808 4.392026 6.266112 6.798858 5.568305 4.201354 2.177959 2.887178 9.508190 9.110426 1.106901 6.814672 7.690814 5.650652 4.976624 2.822326 9.611444 9.452620 10.493735 9.019598 10.194279 8.839039 1.794929 1.780583 0.000000 C12H14N2 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 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:14,12,13,11,9,7,8,6,10,4,3,5,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:28NN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s3;s5s7;s4;s2;s9s10;s1;s1;s10;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0144634 0.3580008 0.3057588 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= 6328 NPrTT= 32214 LenC2= 5807 LenP2D= 19760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.72D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.190325171834 -574.271089465750 -0.080764293916 -574.388973836535 -0.117884370785 -574.389263170572 -0.000289334037 -574.399948229357 -0.010685058785 -574.400314656508 -0.000366427152 -574.400333897994 -0.000019241486 -574.400342701247 -0.000008803253 -574.400209188205 0.000133513042 -574.400208937815 0.000000250390 -574.400209352729 -0.000000414914 -574.400209382532 -0.000000029803 -574.400209395667 -0.000000013136 -574.400209396060 -0.000000000392 -574.400209396126 -0.000000000067 -574.400209396159 -0.000000000032 -574.400209396 16 5.714451747837e+02 -2.982065035640e+03 1.012374655518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 7.58D+02 1.71D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 2.03D+02 2.56D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 1.09D+00 1.70D-01. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 2.76D-04 2.31D-03. 52 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 4.13D-08 1.81D-05. 9 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 4.59D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 2.13D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.375 10.830 141.914 -0.020 -0.033 71.871 503.577 37.674 305.655 0.049 -0.092 112.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1176.200S 2017-05-30T16:02:29.000+02:00 -14.02408 -13.97802 -9.94493 -9.93331 -9.93222 -9.92948 -9.92170 -9.91009 -9.90700 -9.90118 -9.90044 -9.89607 -9.89237 -9.87803 -0.86879 -0.84758 -0.75739 -0.71927 -0.68846 -0.67448 -0.65551 -0.63585 -0.59151 -0.56337 -0.53215 -0.52506 -0.47178 -0.46521 -0.44708 -0.41889 -0.41663 -0.40993 -0.38443 -0.37126 -0.36842 -0.36730 -0.36555 -0.36110 -0.34852 -0.34018 -0.33920 -0.32041 -0.31496 -0.29476 -0.29405 -0.26078 -0.23344 -0.20433 -0.18684 -0.16031 -0.06610 -0.02788 -0.00468 0.05560 0.06779 0.07718 0.09246 0.10144 0.11482 0.11544 0.13295 0.13635 0.13693 0.13913 0.13948 0.15661 0.16299 0.16810 0.18112 0.18233 0.20066 0.20258 0.20707 0.21317 0.21941 0.22983 0.23138 0.24540 0.26483 0.26904 0.28539 0.29283 0.30921 0.31007 0.31360 0.32323 0.32880 0.33476 0.33744 0.34778 0.34891 0.35477 0.36107 0.36860 0.37721 0.38066 0.38801 0.39749 0.40364 0.41483 0.42794 0.42909 0.43257 0.44654 0.46777 0.47001 0.47520 0.48720 0.50242 0.53363 0.54441 0.56161 0.57568 0.60337 0.62978 0.66304 0.67253 0.68277 0.68944 0.69677 0.72076 0.75864 0.77352 0.80484 0.82543 0.84406 0.87904 0.90983 0.93282 0.93770 0.98444 0.98857 0.99937 1.00849 1.03140 1.05269 1.05333 1.07480 1.08369 1.09624 1.10588 1.12196 1.14105 1.15763 1.16798 1.21554 1.23454 1.29721 1.33073 1.36402 1.40407 1.43457 1.48413 1.58215 22.29987 22.47861 22.52382 22.55282 22.56746 22.59827 22.60454 22.65070 22.68202 22.74362 22.76336 22.79789 31.54464 31.58266 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 22 23 24 25 26 27 28 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.160493 -0.032806 0.413170 0.504859 -0.142883 -0.564653 -0.342032 -0.355600 -0.331827 0.141491 -0.313071 -0.643979 -0.647518 -0.789691 0.239813 0.240102 0.254421 0.236095 0.228978 0.234082 0.233752 0.216343 0.233786 0.217128 0.233801 0.250729 0.222999 0.223004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.160493 -0.032806 0.413170 0.504859 -0.142883 -0.324840 -0.101930 -0.101178 -0.095732 0.141491 -0.084094 0.040198 0.037198 -0.092959 0.00000 -1.46098917e+00 7.97629493e-01 2.10539204e-03 2.60375015e+02 1.08302557e+01 1.41913649e+02 -1.96390759e-02 -3.28062378e-02 7.18708776e+01 -10.5319 -6.0952 -0.0008 -0.0006 -0.0002 10.2393 51.2777 62.6017 83.3931 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.7124 62.5431 83.3684 100.4356 158.8298 163.1017 164.5773 214.6775 253.4159 271.0130 316.4606 365.3205 397.3418 416.7090 474.2441 478.7398 504.6812 532.1687 570.4429 579.8813 652.8151 673.9618 730.3102 781.0230 803.7075 806.9242 828.7998 869.5652 886.9100 933.5057 962.8344 968.2580 975.4981 1003.0721 1043.9542 1055.4119 1106.4390 1110.8882 1119.1442 1144.4327 1165.5690 1220.0628 1242.6739 1265.0361 1272.9797 1300.6454 1343.0536 1375.6523 1387.9858 1396.3283 1417.0918 1431.2007 1452.2344 1462.3652 1463.2638 1468.4847 1474.2512 1481.5276 1493.7524 1506.2994 1516.4717 1548.9038 1594.0100 1636.9149 2933.0012 2943.0799 2974.8660 2995.0441 3004.2046 3049.9149 3091.7724 3102.6812 3112.8467 3116.0198 3143.8386 3145.7760 3146.4839 3169.3827 2.7623 3.0399 1.0858 1.6558 1.9120 2.1174 3.2190 1.5103 2.4869 3.1690 3.8538 3.7212 3.2805 3.7894 3.2145 3.0643 3.8794 6.3726 2.8560 4.7085 5.8474 2.8724 6.0512 2.0479 4.9131 1.4639 1.8707 1.9341 4.3746 3.3453 2.4717 1.3477 1.3347 1.8025 1.5635 1.5021 1.2678 1.2895 1.6342 1.4225 1.2870 1.7476 2.3154 3.4095 1.9355 2.8164 3.5010 3.6132 1.2858 2.9799 4.0399 1.2355 1.3030 1.0405 1.1713 1.0470 1.0465 2.1483 1.2004 1.4896 1.9920 6.3269 6.3373 6.4349 1.0372 1.0392 1.0383 1.1002 1.1018 1.0972 1.0960 1.0938 1.0973 1.0877 1.0959 1.0917 1.0870 1.0965 0.0042 0.0070 0.0044 0.0098 0.0284 0.0332 0.0514 0.0410 0.0941 0.1371 0.2274 0.2926 0.3052 0.3877 0.4260 0.4138 0.5822 1.0633 0.5476 0.9328 1.4682 0.7687 1.9015 0.7360 1.8698 0.5616 0.7571 0.8617 2.0275 1.7176 1.3500 0.7444 0.7483 1.0685 1.0040 0.9858 0.9145 0.9376 1.2059 1.0977 1.0301 1.5327 2.1066 3.2148 1.8479 2.8072 3.7208 4.0287 1.4594 3.4231 4.7799 1.4911 1.6190 1.3110 1.4776 1.3302 1.3400 2.7782 1.5780 1.9914 2.6991 8.9431 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