Gaussian 09 GINC-KIMIK2065 CBGUSER 000198460 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.099 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21529.inp" -scrdir="/scratch/" chk=000198460.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000198460 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 6 18 5 9 10 4 5 11 12 13 14 15 16 7 8 17 19 20 21 22 23 24 25 26 27 28 29 30 1.4951 1.4936 1.0238 1.5013 1.4937 1.4937 1.5382 1.5396 1.1077 1.1061 1.1108 1.1152 1.1094 1.115 1.5361 1.54 1.1224 1.0939 1.0944 1.0981 1.0944 1.0948 1.0941 1.1016 1.0995 1.1015 1.0992 1.1026 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 4 4 6 5 5 9 4 4 4 5 5 11 1 1 1 3 3 13 2 2 2 3 3 15 1 1 1 7 7 8 6 6 6 19 19 20 6 6 6 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 18 18 9 10 10 5 11 12 11 12 12 3 13 14 13 14 14 3 15 16 15 16 16 7 8 17 8 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 113.5031 109.9832 110.5085 111.0434 110.6115 110.1323 111.7956 108.8018 110.5766 110.1911 109.1016 106.224 109.7887 112.8896 108.5736 109.6536 109.0456 106.7809 109.6021 112.9839 109.2846 109.9503 108.452 106.4309 107.7355 113.7811 107.2977 110.3713 108.8351 108.6821 111.0988 112.2064 110.5971 107.7278 107.8355 107.1777 111.587 111.0258 111.9468 107.2491 107.6429 107.1446 109.0551 114.9588 108.8306 108.28 107.1078 108.3309 115.0497 108.7216 109.0313 108.4464 108.3108 106.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 6 6 6 18 18 18 4 4 4 18 18 18 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 13 14 3 13 14 7 8 17 7 8 17 3 15 16 3 15 16 25 26 27 25 26 27 28 29 30 28 29 30 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 173.8171 -63.506 54.6894 -61.8047 60.8722 179.0677 -171.4278 65.8671 -54.3879 64.4787 -58.2264 -178.4815 -82.9021 40.0868 158.3759 154.5024 -82.5086 35.7804 57.8271 -63.9616 174.3538 -179.3006 58.9106 -62.7739 60.4776 -61.3369 -177.6483 -62.6476 175.5378 59.2265 -75.0556 160.3727 43.7818 163.0183 38.4467 -78.1442 46.7186 -77.853 165.556 -77.6307 157.6033 41.6051 43.4935 -81.2726 162.7293 159.7499 34.9838 -81.0143 171.4036 -67.9305 51.6864 -63.8205 56.8454 176.4623 55.3679 176.0339 -64.3492 -62.007 178.4071 58.713 176.7462 57.1604 -62.5337 57.4649 -62.1209 178.185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4757 LenP2D= 16010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.82D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00248 0.00270 0.00331 0.00373 0.00412 0.00455 0.00476 0.00561 0.01644 0.01922 0.03559 0.03894 0.04414 0.04544 0.04792 0.04809 0.05278 0.05424 0.05461 0.05494 0.05530 0.05590 0.05838 0.06801 0.06868 0.07065 0.07267 0.08196 0.08969 0.09189 0.11950 0.12177 0.12585 0.12778 0.15472 0.15778 0.15867 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16058 0.16129 0.16324 0.17029 0.17653 0.18473 0.19089 0.21860 0.22132 0.22590 0.23740 0.27755 0.28482 0.28771 0.29029 0.30586 0.31353 0.31621 0.32082 0.32336 0.32585 0.32729 0.32870 0.33022 0.33094 0.33263 0.33431 0.33441 0.33526 0.33640 0.33749 0.33943 0.34132 0.34259 0.34320 0.34326 0.34337 0.35484 0.35648 0.43714 RFO step: Lambda=-3.82359999D-08. 1 2 0.00076763 0.00000045 0.00000042 0.00000024 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 A50 A51 A52 A53 A54 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 D63 D64 D65 D66 2.79891 2.80826 1.94943 2.80679 2.78851 2.78994 2.91860 2.91742 2.09351 2.09763 2.11124 2.09160 2.11865 2.08923 2.91527 2.93922 2.09641 2.08871 2.09422 2.08580 2.08866 2.09102 2.09362 2.08547 2.11914 2.08864 2.11818 2.08672 2.08967 2.04197 1.94813 1.93784 1.97568 1.96323 1.94841 1.95457 1.90556 1.91439 1.93341 1.89654 1.85675 1.93257 1.97976 1.88318 1.90707 1.88322 1.87464 1.96851 1.94257 1.88417 1.91708 1.86795 1.87959 1.89888 1.99480 1.85242 1.93708 1.89102 1.88528 1.94009 1.93173 1.92513 1.87899 1.90025 1.88611 1.94119 1.93861 1.92848 1.88221 1.88772 1.88357 1.92710 1.97266 1.91467 1.88212 1.87970 1.88473 1.98189 1.91278 1.91499 1.88529 1.87958 1.88672 2.85340 -1.27840 0.79606 -1.17082 0.98057 3.05503 -3.00152 1.10590 -0.96998 1.01783 -1.15793 3.04938 -1.30820 0.85570 2.91492 2.74621 -1.37308 0.68614 0.99262 -1.11724 3.06161 -3.05408 1.11925 -0.98509 1.12809 -0.98181 -3.05092 -1.11503 3.05826 0.98915 -1.17974 2.91063 0.87757 2.95567 0.76285 -1.27021 0.92743 -1.26539 2.98474 -1.17302 2.93229 0.89653 0.95893 -1.21895 3.02848 2.99267 0.81480 -1.22096 3.08708 -1.10890 0.97752 -0.98674 1.10046 -3.09631 1.08044 -3.11554 -1.02912 -0.97256 -3.06914 1.12419 -3.12788 1.05873 -1.03113 1.08465 -1.01193 -3.10178 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 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0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00008 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00005 0.00001 -0.00005 0.00002 0.00001 0.00006 0.00008 0.00002 0.00001 0.00000 0.00006 0.00003 0.00002 -0.00002 0.00005 -0.00008 0.00000 0.00002 0.00007 -0.00007 0.00001 0.00003 -0.00005 0.00008 0.00008 -0.00002 -0.00007 -0.00001 -0.00007 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00007 0.00000 -0.00004 -0.00005 -0.00004 0.00000 0.00007 -0.00002 -0.00002 0.00001 -0.00001 0.00007 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00007 -0.00016 -0.00008 -0.00016 0.00001 0.00009 0.00001 -0.00007 -0.00011 -0.00006 -0.00026 -0.00030 -0.00026 0.00047 0.00050 0.00045 0.00039 0.00041 0.00037 0.00025 0.00021 0.00018 0.00031 0.00026 0.00024 -0.00001 -0.00003 0.00004 -0.00007 -0.00009 -0.00002 0.00009 -0.00002 0.00002 -0.00002 -0.00013 -0.00008 -0.00001 -0.00012 -0.00007 0.00001 -0.00010 0.00002 0.00009 -0.00002 0.00011 0.00007 -0.00004 0.00009 0.00005 0.00006 0.00004 0.00007 0.00009 0.00007 0.00002 0.00003 0.00001 0.00006 0.00011 0.00006 0.00002 0.00006 0.00001 0.00005 0.00010 0.00005 -0.00010 -0.00012 0.00005 -0.00002 0.00009 0.00014 -0.00004 -0.00003 0.00000 -0.00005 0.00009 0.00002 0.00010 0.00003 -0.00003 0.00006 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00005 0.00001 -0.00004 -0.00003 0.00016 0.00002 0.00015 0.00002 -0.00020 -0.00011 -0.00003 0.00023 -0.00014 0.00012 -0.00009 -0.00009 0.00000 0.00003 0.00015 0.00000 -0.00008 -0.00011 0.00013 -0.00025 0.00011 -0.00005 0.00002 0.00006 0.00011 -0.00001 0.00004 -0.00004 0.00001 -0.00010 0.00002 0.00008 -0.00015 -0.00003 0.00000 0.00008 0.00004 0.00005 -0.00008 0.00000 -0.00002 0.00001 0.00006 -0.00009 -0.00008 0.00007 -0.00002 0.00007 -0.00010 -0.00006 0.00008 0.00000 0.00008 0.00000 -0.00012 -0.00010 -0.00012 0.00028 0.00030 0.00028 -0.00041 -0.00043 -0.00032 -0.00074 -0.00076 -0.00065 0.00053 0.00037 0.00037 0.00083 0.00068 0.00067 0.00093 0.00086 0.00089 0.00058 0.00051 0.00054 -0.00079 -0.00069 -0.00069 -0.00056 -0.00045 -0.00046 0.00048 0.00045 0.00062 0.00019 0.00016 0.00033 0.00025 0.00022 0.00039 -0.00044 -0.00017 -0.00022 -0.00008 0.00019 0.00014 -0.00018 0.00009 0.00004 -0.00035 -0.00032 -0.00026 -0.00031 -0.00028 -0.00023 -0.00046 -0.00043 -0.00037 0.00019 0.00012 0.00013 0.00009 0.00002 0.00003 0.00016 0.00010 0.00010 -0.00014 -0.00018 -0.00003 -0.00005 0.00005 0.00012 -0.00004 -0.00003 0.00001 -0.00005 0.00009 0.00002 0.00009 0.00005 -0.00001 0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00022 0.00010 0.00018 0.00003 -0.00020 -0.00005 0.00001 0.00025 -0.00016 0.00017 -0.00017 -0.00010 0.00002 0.00009 0.00008 0.00001 -0.00006 -0.00016 0.00020 -0.00016 0.00010 -0.00012 0.00000 -0.00002 0.00013 -0.00001 0.00006 -0.00003 0.00000 -0.00015 0.00004 0.00008 -0.00008 -0.00002 -0.00004 0.00003 0.00000 0.00005 -0.00002 -0.00001 -0.00004 0.00002 0.00005 -0.00002 -0.00009 0.00007 -0.00007 0.00005 -0.00004 -0.00006 0.00010 -0.00001 0.00009 -0.00007 -0.00028 -0.00018 -0.00027 0.00029 0.00039 0.00030 -0.00048 -0.00053 -0.00038 -0.00101 -0.00107 -0.00091 0.00101 0.00087 0.00082 0.00122 0.00109 0.00103 0.00118 0.00106 0.00107 0.00089 0.00077 0.00078 -0.00080 -0.00071 -0.00065 -0.00063 -0.00054 -0.00048 0.00057 0.00043 0.00064 0.00017 0.00003 0.00024 0.00024 0.00010 0.00031 -0.00043 -0.00027 -0.00019 0.00001 0.00017 0.00025 -0.00011 0.00005 0.00013 -0.00030 -0.00025 -0.00022 -0.00024 -0.00019 -0.00016 -0.00044 -0.00039 -0.00036 0.00025 0.00023 0.00019 0.00010 0.00009 0.00005 0.00021 0.00019 0.00015 2.79877 2.80808 1.94940 2.80675 2.78856 2.79007 2.91856 2.91739 2.09351 2.09758 2.11133 2.09162 2.11874 2.08928 2.91526 2.93927 2.09645 2.08869 2.09421 2.08581 2.08867 2.09102 2.09360 2.08545 2.11911 2.08860 2.11814 2.08670 2.08964 2.04219 1.94824 1.93802 1.97571 1.96303 1.94836 1.95458 1.90581 1.91423 1.93358 1.89637 1.85666 1.93259 1.97985 1.88326 1.90708 1.88317 1.87448 1.96871 1.94240 1.88427 1.91696 1.86795 1.87957 1.89901 1.99479 1.85247 1.93706 1.89102 1.88513 1.94013 1.93180 1.92505 1.87896 1.90021 1.88614 1.94119 1.93865 1.92847 1.88219 1.88768 1.88359 1.92715 1.97265 1.91458 1.88220 1.87963 1.88478 1.98184 1.91272 1.91509 1.88528 1.87967 1.88665 2.85312 -1.27858 0.79579 -1.17053 0.98096 3.05533 -3.00200 1.10537 -0.97036 1.01682 -1.15900 3.04847 -1.30719 0.85657 2.91574 2.74743 -1.37200 0.68718 0.99380 -1.11617 3.06268 -3.05320 1.12002 -0.98431 1.12730 -0.98252 -3.05156 -1.11566 3.05771 0.98867 -1.17917 2.91105 0.87821 2.95584 0.76288 -1.26996 0.92767 -1.26529 2.98505 -1.17345 2.93202 0.89634 0.95894 -1.21878 3.02873 2.99256 0.81485 -1.22083 3.08678 -1.10915 0.97730 -0.98698 1.10027 -3.09647 1.08001 -3.11593 -1.02948 -0.97232 -3.06891 1.12438 -3.12778 1.05881 -1.03108 1.08486 -1.01173 -3.10163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.003420 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.414621e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 6 18 5 9 10 4 5 11 12 13 14 15 16 7 8 17 19 20 21 22 23 24 25 26 27 28 29 30 1.4811 1.4861 1.0316 1.4853 1.4756 1.4764 1.5445 1.5438 1.1078 1.11 1.1172 1.1068 1.1211 1.1056 1.5427 1.5554 1.1094 1.1053 1.1082 1.1038 1.1053 1.1065 1.1079 1.1036 1.1214 1.1053 1.1209 1.1042 1.1058 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 6 5 5 9 4 4 4 5 5 11 1 1 1 3 3 13 2 2 2 3 3 15 1 1 1 7 7 8 6 6 6 19 19 20 6 6 6 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 18 18 9 10 10 5 11 12 11 12 12 3 13 14 13 14 14 3 15 16 15 16 16 7 8 17 8 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.9963 111.6199 111.0301 113.1981 112.4848 111.6357 111.9887 109.1806 109.6867 110.7764 108.6639 106.3841 110.728 113.4317 107.8984 109.2668 107.9007 107.4091 112.7874 111.3009 107.955 109.8407 107.0255 107.6926 108.7976 114.2937 106.1356 110.9868 108.3473 108.0183 111.1588 110.6799 110.3019 107.6579 108.8762 108.0663 111.2219 111.074 110.494 107.8425 108.1583 107.9205 110.4149 113.0254 109.7024 107.8377 107.6987 107.9872 113.5537 109.5943 109.7209 108.0192 107.6923 108.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 18 18 18 4 4 4 18 18 18 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 13 14 3 13 14 7 8 17 7 8 17 3 15 16 3 15 16 25 26 27 25 26 27 28 29 30 28 29 30 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 163.4876 -73.2468 45.6109 -67.083 56.1826 175.0403 -171.9747 63.3636 -55.5755 58.3173 -66.3445 174.7164 -74.9543 49.0277 167.0128 157.346 -78.6719 39.3131 56.8727 -64.0129 175.417 -174.9859 64.1284 -56.4416 64.635 -56.2536 -174.8046 -63.8863 175.2251 56.674 -67.5942 166.7667 50.2811 169.3472 43.708 -72.7775 53.1376 -72.5015 171.013 -67.2093 168.0078 51.3675 54.9424 -69.8405 173.5192 171.4676 46.6847 -69.9556 176.8768 -63.5352 56.0077 -56.5362 63.0517 -177.4053 61.9049 -178.5071 -58.9642 -55.7238 -175.8487 64.4114 -179.2144 60.6606 -59.0792 62.1458 -57.9792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.072132 0.000000 2.481640 2.484918 0.000000 1.495082 3.163766 1.538211 0.000000 3.135096 1.501261 1.539557 2.548511 0.000000 1.493585 5.104556 3.838305 2.499426 4.429160 0.000000 2.447104 6.103618 4.908974 3.811806 5.266677 1.536132 0.000000 2.541158 6.093726 4.530856 3.103934 5.480006 1.540018 2.525539 0.000000 5.272362 1.493731 3.173463 4.176259 2.468897 6.397432 7.468401 7.226947 0.000000 4.810021 1.493681 3.766724 4.225981 2.462448 5.651904 6.420559 6.844753 2.449121 0.000000 3.415702 2.613603 1.107716 2.165976 2.185065 4.646480 5.856752 5.104018 2.812700 4.079325 0.000000 2.640848 3.413398 1.106142 2.187611 2.169874 4.096628 4.961895 4.713046 3.957709 4.607566 1.770666 0.000000 2.181970 3.967189 2.179279 1.110780 3.481685 2.834963 4.261678 2.845394 4.750381 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7.979118 7.132171 6.121750 4.993812 4.550611 4.702483 6.277917 4.955501 3.106205 2.603876 1.767339 0.000000 2.630464 5.775606 4.877164 4.008964 4.917616 2.179988 1.098097 3.485324 7.186070 5.890726 5.909821 4.944153 4.697115 4.170356 5.568071 3.980974 2.541638 2.957393 1.771521 1.764494 0.000000 2.841596 5.796645 4.283537 2.836615 5.363491 2.193050 3.488970 1.094383 6.797715 6.681463 4.637938 4.605731 2.272662 3.070623 6.288790 5.229828 2.510422 3.149300 3.799308 3.802682 4.340777 0.000000 3.483052 6.937973 5.563736 4.091713 6.419392 2.186369 2.758781 1.094839 8.123752 7.564760 6.130105 5.789635 3.845336 4.232730 7.332895 6.002979 2.532493 3.750281 2.599965 3.072621 3.787430 1.762647 0.000000 2.822399 6.622687 4.729999 3.503829 5.814489 2.197307 2.814980 1.094094 7.674219 7.473101 5.303764 4.661907 3.146857 4.099284 6.563296 5.525225 3.105816 2.621790 3.221278 2.618742 3.804061 1.766498 1.761230 0.000000 5.173269 2.125814 2.839579 3.934453 2.686523 6.349160 7.520285 6.982157 1.101568 3.402356 2.144444 3.537840 4.291640 3.874928 2.832311 3.759425 6.226870 5.536389 8.382223 7.932955 7.374533 6.462748 7.932670 7.331435 0.000000 5.885573 2.196866 3.749215 4.945887 2.822129 7.109098 8.046409 8.028616 1.099513 2.761607 3.490374 4.319666 5.589717 4.802003 2.544012 3.703813 6.927268 6.278078 8.923613 8.497399 7.658789 7.682221 8.954452 8.405911 1.783868 0.000000 6.008906 2.122858 4.060555 4.834725 3.414857 6.983406 8.119757 7.761575 1.101454 2.702088 3.606891 4.940420 5.326336 4.372556 3.691428 4.235582 6.587156 6.594458 8.861818 8.720971 7.859455 7.246327 8.585668 8.308834 1.772147 1.784349 0.000000 5.402556 2.197651 4.274254 4.962880 2.788393 6.354057 6.959912 7.624400 2.791411 1.099203 4.631667 4.933436 5.934866 4.541467 2.866510 2.816720 5.967236 6.019732 7.698436 7.595552 6.309737 7.542785 8.375982 8.170302 3.799516 2.654852 3.158527 0.000000 4.333600 2.122245 3.905978 4.019742 2.702393 4.975146 5.612700 6.270151 3.399268 1.102563 4.436729 4.726154 5.014161 3.358315 3.367451 2.324618 4.405490 5.151999 6.219249 6.403842 5.029008 6.230231 6.896087 6.959588 4.226962 3.790626 3.676132 1.786294 0.000000 5.636039 2.125311 4.558682 4.910183 3.413597 6.342560 7.196716 7.448094 2.675657 1.101359 4.683379 5.490014 5.723505 4.165174 3.913422 3.579166 5.717673 6.429894 7.793227 7.980854 6.717640 7.181696 8.101871 8.162184 3.677949 3.070734 2.457525 1.783794 1.771512 0.000000 2.5331655 0.4880357 0.4544552 -9.89914 -9.89760 -9.87998 -9.87156 -9.86910 -0.81916 -0.80787 -0.69860 -0.66081 -0.62565 -0.61159 -0.59321 -0.53994 -0.51553 -0.49766 -0.42249 -0.40861 -0.40678 -0.40060 -0.38793 -0.37516 -0.36770 -0.35103 -0.34635 -0.33677 -0.33263 -0.31483 -0.31193 -0.30167 -0.29641 -0.29083 -0.28456 -0.27531 -0.26809 -0.15808 -0.15534 0.07915 0.08792 0.09833 0.10874 0.11073 0.11543 0.11835 0.12479 0.13125 0.13413 0.14163 0.14467 0.16470 0.17061 0.17147 0.17730 0.18404 0.19064 0.19774 0.20107 0.20460 0.20893 0.21488 0.22018 0.22565 0.23611 0.24165 0.24880 0.26339 0.27397 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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|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|29 H 1S|2S|30 H 1S|2S 1.15944 0.83091 0.83962 0.77855 1.00408 1.08940 0.92911 0.22726 0.29559 0.13345 1.15954 0.83078 0.84332 0.75665 1.02211 0.89803 1.04611 0.22834 0.06171 0.25300 1.17431 0.81413 0.72798 0.61614 0.86942 0.88596 0.90142 0.09554 0.14683 0.17865 1.17435 0.81424 0.73205 0.62281 0.86019 0.88098 0.87981 0.09014 0.16787 0.15227 1.17437 0.81419 0.73281 0.62723 0.88761 0.92257 0.80747 0.13419 0.15314 0.09726 1.17441 0.81421 0.73449 0.52488 0.82211 0.86359 0.88490 0.05061 0.04935 0.12274 1.17424 0.81427 0.72741 0.68049 0.92074 0.89807 0.90016 0.22049 0.18903 0.19252 1.17424 0.81432 0.72810 0.66664 0.89847 0.90327 0.92000 0.18336 0.18488 0.22987 1.17430 0.81431 0.73574 0.68015 0.85774 0.87957 0.94118 0.15091 0.16237 0.23019 1.17430 0.81431 0.73604 0.67826 0.92908 0.81271 0.93446 0.21910 0.11024 0.21923 0.51407 0.28982 0.51452 0.30046 0.51870 0.29540 0.50930 0.26112 0.51706 0.29491 0.50831 0.25791 0.51290 0.28497 0.51178 0.26059 0.51540 0.27735 0.51528 0.28255 0.51168 0.24888 0.51657 0.25377 0.51415 0.26989 0.51468 0.27994 0.51595 0.26193 0.51589 0.28824 0.51496 0.25928 0.51661 0.28724 0.51450 0.25310 0.51519 0.26617 0.0274 -0.5121 0.4074 0.6550 -60.0996 -64.8614 -65.5343 0.4380 -0.4692 -2.2113 3.3989 -1.3630 -2.0359 0.4380 -0.4692 -2.2113 4.1514 -8.0646 8.8213 1.1393 -0.5775 -0.7032 -3.8866 -3.5813 -0.6500 2.5710 -2735.1735 -522.5297 -302.0566 106.9094 148.1358 118.8345 -11.5557 153.4017 -19.9918 -550.5171 -495.4515 -139.6318 -15.0291 56.2423 46.0455 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 0 0 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.841956 0.000000 2.489639 2.523045 0.000000 1.481118 3.111698 1.544455 0.000000 3.075969 1.485291 1.543833 2.560136 0.000000 1.486067 4.742274 3.848384 2.529892 4.304384 0.000000 2.462871 5.680514 4.904017 3.839670 5.108709 1.542695 0.000000 2.555274 5.837277 4.629396 3.147107 5.442805 1.555366 2.553001 0.000000 5.019565 1.475616 3.156381 3.984649 2.471885 5.979228 7.047932 6.886518 0.000000 4.595127 1.476375 3.805468 4.239076 2.462322 5.269824 5.921675 6.553033 2.442052 0.000000 3.432260 2.762087 1.107836 2.176450 2.196381 4.685012 5.878418 5.247635 2.850768 4.204852 0.000000 2.690823 3.457121 1.110017 2.184614 2.170799 4.161796 5.010990 4.890972 4.058024 4.613023 1.775720 0.000000 2.181265 4.015564 2.184545 1.117220 3.508094 2.963347 4.358438 3.007514 4.634412 5.248302 2.407651 2.602362 0.000000 2.103903 2.684379 2.158995 1.106825 2.701213 2.672221 4.064640 3.331552 3.570446 3.720086 2.570585 3.078542 1.792536 0.000000 3.989294 2.161684 2.194379 3.518653 1.121139 5.303997 5.983261 6.440643 2.681899 2.903437 2.608089 2.427538 4.356702 3.777691 0.000000 2.638150 2.107321 2.145978 2.694466 1.105574 3.758890 4.293027 5.091384 3.394275 2.542154 3.078350 2.530232 3.764728 2.875727 1.797955 0.000000 2.086966 4.314768 4.017991 2.715111 4.226821 1.109370 2.165187 2.171939 5.559422 4.691726 4.774021 4.582615 3.286644 2.389818 5.304266 3.725818 0.000000 1.031593 4.568994 2.779402 2.093754 3.542034 2.091136 2.668542 2.841174 5.671113 5.364892 3.716459 2.553028 2.488267 2.981226 4.259062 3.105602 2.965072 0.000000 3.434582 6.471511 5.879655 4.696416 6.061519 2.198303 1.105296 2.786420 7.839227 6.608848 6.806506 6.061561 5.131776 4.762539 6.980958 5.251630 2.529230 3.703214 0.000000 2.752481 6.304933 5.141078 4.187404 5.508569 2.194436 1.108214 2.832809 7.629481 6.656411 6.125193 5.012104 4.565762 4.660529 6.271821 4.709737 3.095116 2.520853 1.786876 0.000000 2.684027 5.301775 4.857617 4.053297 4.735137 2.186275 1.103760 3.513955 6.740929 5.319577 5.901298 4.977645 4.796106 4.216562 5.530952 3.776348 2.496279 2.965859 1.797040 1.790279 0.000000 2.812997 5.591643 4.352475 2.841701 5.325401 2.210285 3.520497 1.105274 6.453362 6.476574 4.757489 4.737443 2.420354 2.925410 6.335113 5.196808 2.538188 3.197134 3.813288 3.838689 4.368207 0.000000 3.502525 6.577581 5.635073 4.125606 6.329053 2.209350 2.821730 1.106518 7.655216 7.151761 6.242900 5.958698 4.019542 4.114099 7.364843 5.915383 2.509449 3.847813 2.601741 3.217973 3.820772 1.787589 0.000000 2.867674 6.488742 4.918866 3.582652 5.871228 2.202999 2.800768 1.107896 7.518540 7.271899 5.552881 4.937788 3.297020 4.049093 6.767810 5.504389 3.099268 2.741420 3.115532 2.627710 3.824514 1.792288 1.790595 0.000000 4.926011 2.128709 2.824316 3.674787 2.715017 5.947704 7.154898 6.648688 1.103581 3.400672 2.168117 3.704027 4.087313 3.387581 2.954754 3.757986 5.642844 5.493874 7.971265 7.649724 7.001244 6.086636 7.478849 7.209182 0.000000 5.722783 2.174731 3.691019 4.786517 2.817933 6.800437 7.751745 7.788701 1.121399 2.785154 3.391629 4.385580 5.459084 4.529811 2.562366 3.733495 6.451833 6.264378 8.600908 8.266906 7.345762 7.411680 8.600685 8.347703 1.798224 0.000000 5.697646 2.121021 4.085098 4.652980 3.420465 6.461352 7.566208 7.316527 1.105260 2.666797 3.748347 5.063737 5.258051 4.013896 3.728233 4.214762 5.878036 6.455611 8.250086 8.256031 7.268635 6.830309 7.974437 8.059528 1.783570 1.801283 0.000000 5.326126 2.181439 4.315929 5.025924 2.818286 6.131578 6.649210 7.472729 2.790935 1.120893 4.690545 4.957545 6.041440 4.664196 2.824386 2.910603 5.653069 5.970313 7.391194 7.297630 5.942071 7.438193 8.117571 8.111278 3.816036 2.668358 3.110708 0.000000 4.129705 2.119551 3.961154 4.123455 2.685206 4.626761 5.072720 6.022397 3.394605 1.104246 4.598217 4.681612 5.202875 3.642292 3.286100 2.296323 4.039620 4.915326 5.708755 5.852501 4.380214 6.115832 6.545889 6.741724 4.228162 3.804865 3.658549 1.800420 0.000000 5.330373 2.122328 4.599187 4.868792 3.414227 5.816774 6.540751 7.004739 2.669334 1.105804 4.847013 5.513425 5.798848 4.144289 3.890323 3.572835 5.072798 6.190185 7.103380 7.375197 5.988929 6.849507 7.495404 7.830343 3.662640 3.112266 2.414519 1.797937 1.789113 0.000000 2.2065207 0.5368086 0.4923883 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4793 LenP2D= 16144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.90D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.443413548582 -425.531721055768 -0.088307507186 -425.716507447053 -0.184786391285 -425.717350962996 -0.000843515943 -425.720728757037 -0.003377794040 -425.720744795456 -0.000016038420 -425.720749162040 -0.000004366584 -425.720765222915 -0.000016060875 -425.720765369173 -0.000000146257 -425.720765412569 -0.000000043397 -425.720765449701 -0.000000037132 -425.720765450521 -0.000000000820 -425.720765450577 -0.000000000056 -425.720765450589 -0.000000000012 -425.720765451 14 4.235428992374e+02 -2.124369557436e+03 7.072748330027e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 402653184 MDV= 353860710 LenX= 353860710 LenY= 353840669 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07823037e-02 -2.01482126e-01 1.60272032e-01 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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005507082 -0.000231122 -0.019238205 0.012271467 0.008295864 0.011625523 0.000549271 -0.001300002 -0.000809665 0.000140263 0.004783970 0.003068819 -0.006533434 0.001535790 -0.006767693 0.003580306 0.005242810 0.005330723 0.003552260 0.005666119 -0.003683544 0.000046530 -0.000028211 -0.006159549 -0.014408655 -0.001522670 -0.010770397 -0.011491158 -0.006537114 -0.010442639 0.001302309 0.000782739 0.000429746 -0.003225685 -0.000899904 0.001917344 -0.001557465 -0.003073225 -0.000365552 -0.000362955 -0.001974617 0.005009823 0.006329739 -0.000378533 0.001614246 0.001412737 -0.005331015 -0.002634010 -0.001113115 -0.003497737 0.007836666 -0.002750480 -0.002440617 0.006750864 -0.006553388 0.003236127 -0.003421005 -0.003278219 -0.005507695 0.006163334 0.003931446 0.001951930 -0.000016417 0.002685594 -0.004986539 -0.004433162 -0.005834588 0.003598625 -0.003846416 -0.001332611 -0.002571583 0.008596820 0.000289937 -0.001840014 0.000885257 0.006563926 0.004146822 0.008373196 0.001564107 0.000281388 -0.002213968 0.007268130 0.001698257 0.008320561 -0.000914312 0.001152888 0.001168338 0.002360965 -0.000252731 -0.002289038 0.019238205 0.005342644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.725393963605 -425.725404259925 -0.000010296320 -425.725404210323 0.000000049602 -425.725404321860 -0.000000111537 -425.725404322719 -0.000000000859 -425.725404323214 -0.000000000495 -425.725404323211 0.000000000003 -425.725404323 7 4.233945254122e+02 -2.132622996141e+03 7.114959789066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 402653184 MDV= 353860710 LenX= 353860710 LenY= 353840669 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= 9870 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 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 -13.977316 -13.964220 -9.918130 -9.900849 -9.900719 -9.900112 -9.899992 -9.881746 -9.874342 -9.873809 -0.822761 -0.806898 -0.697407 -0.659332 -0.625511 -0.608093 -0.594415 -0.539963 -0.514256 -0.493926 -0.423423 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0.04593 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 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 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 29 H 1S 2S 30 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 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 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|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|29 H 1S|2S|30 H 1S|2S 1.15937 0.83102 0.83261 0.76209 1.03777 1.07616 0.92767 0.26487 0.27607 0.13033 1.15940 0.83097 0.83247 0.72603 1.08751 0.89552 1.02586 0.28440 0.04213 0.21251 1.17432 0.81413 0.72681 0.62498 0.86480 0.88655 0.89954 0.09742 0.14628 0.18549 1.17434 0.81427 0.73157 0.61948 0.85686 0.86415 0.90458 0.09328 0.13579 0.17155 1.17436 0.81421 0.73272 0.61939 0.90199 0.92270 0.79585 0.14701 0.14327 0.07541 1.17441 0.81421 0.73535 0.52209 0.83558 0.85403 0.87940 0.07183 0.03548 0.12583 1.17427 0.81429 0.72620 0.68924 0.91631 0.88869 0.89727 0.21928 0.17745 0.19919 1.17428 0.81434 0.72663 0.67870 0.88809 0.90081 0.90999 0.17543 0.19776 0.22219 1.17430 0.81434 0.73412 0.68406 0.86263 0.88400 0.92659 0.15928 0.16411 0.21390 1.17431 0.81433 0.73515 0.67889 0.92521 0.80957 0.93464 0.21622 0.10185 0.22186 0.51465 0.29108 0.51243 0.29905 0.51594 0.29928 0.51102 0.25626 0.51253 0.30917 0.51134 0.25687 0.51790 0.27469 0.50703 0.26401 0.51050 0.28502 0.51010 0.29421 0.50976 0.25595 0.51242 0.25876 0.50994 0.28019 0.50963 0.29253 0.51538 0.26118 0.50824 0.30767 0.51352 0.26635 0.50898 0.30683 0.51371 0.25570 0.51355 0.27077 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 29 30 N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.297963 -0.096797 -0.420323 -0.365865 -0.326913 -0.048228 -0.702176 -0.688219 -0.617345 -0.612049 0.194277 0.188529 0.184784 0.232721 0.178296 0.231792 0.207407 0.228965 0.204475 0.195692 0.234294 0.228815 0.209877 0.197836 0.223441 0.184083 0.220129 0.184188 0.230590 0.215689 0.00000 -1.74216312e-02 -1.68296792e-01 1.21452408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0443 -0.4278 0.3087 0.5294 -62.0354 -64.7957 -64.7514 -0.0397 -1.4395 -1.5800 1.8255 -0.9349 -0.8906 -0.0397 -1.4395 -1.5800 -0.4073 -6.3826 5.6146 0.9097 0.5932 -1.2528 -3.3667 -3.1314 -1.3164 2.6587 -2518.0882 -570.2394 -316.3633 88.4656 111.7373 100.6264 1.8315 110.2850 -6.6159 -518.3577 -453.7633 -151.5808 -11.4058 43.6746 38.1586 0 -425.7254043 8.937E-9 2.039E-5 1.3571931,-0.6950666,-0.6621265,-0.0294992,-1.0702431,-1.1746892 C01 [X(C8H20N2)] -0.0174216 -0.1682968 0.1214524 @ -0.000026203 -0.000011866 -0.000059109 -0.000021739 -0.000038366 0.000011057 0.000017083 -0.000016139 -0.000027130 -0.000016192 0.000047573 0.000061525 -0.000044864 0.000012896 -0.000010678 0.000047900 0.000009540 0.000080507 -0.000023764 0.000006498 0.000009275 -0.000008386 -0.000006549 -0.000021041 0.000020130 -0.000027903 -0.000029369 0.000023756 0.000052406 -0.000026670 0.000008383 -0.000012118 0.000011905 -0.000000431 0.000000176 -0.000025084 -0.000008224 -0.000023027 -0.000014829 0.000008724 -0.000010642 -0.000001594 0.000021579 -0.000010592 0.000002168 -0.000006989 0.000002299 0.000010233 -0.000000439 0.000004178 -0.000010055 0.000011363 0.000001160 0.000000548 0.000004546 0.000001374 0.000018349 0.000001297 0.000004974 -0.000006908 0.000002950 -0.000007973 -0.000000225 -0.000008215 0.000005699 0.000005303 0.000000452 -0.000001761 0.000005102 0.000006741 0.000006221 -0.000000900 0.000000997 0.000009073 -0.000013775 -0.000001468 0.000002461 0.000000483 -0.000012435 0.000004719 0.000013069 -0.000004438 -0.000002055 0.000005369 0.000010538 -0.000011556 -0.000001867 -0.000002654 0.000009300 0.000014340 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000198460 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22069.inp" -scrdir="/scratch/" chk=000198460-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 000198460 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000304 0.000079 0.086293 0.030472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.0070757757 140 320 140 41 41 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 30 30 30 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 0 0 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.841956 0.000000 2.489638 2.523045 0.000000 1.481118 3.111698 1.544455 0.000000 3.075969 1.485290 1.543834 2.560136 0.000000 1.486067 4.742274 3.848384 2.529892 4.304384 0.000000 2.462872 5.680515 4.904017 3.839670 5.108710 1.542695 0.000000 2.555275 5.837277 4.629396 3.147107 5.442805 1.555366 2.553001 0.000000 5.019565 1.475616 3.156381 3.984649 2.471885 5.979228 7.047933 6.886518 0.000000 4.595127 1.476375 3.805468 4.239076 2.462321 5.269824 5.921675 6.553033 2.442052 0.000000 3.432260 2.762088 1.107836 2.176450 2.196382 4.685013 5.878419 5.247635 2.850767 4.204853 0.000000 2.690823 3.457121 1.110017 2.184615 2.170800 4.161796 5.010991 4.890972 4.058024 4.613024 1.775720 0.000000 2.181265 4.015563 2.184544 1.117220 3.508093 2.963347 4.358438 3.007514 4.634412 5.248302 2.407651 2.602361 0.000000 2.103903 2.684379 2.158994 1.106825 2.701212 2.672221 4.064641 3.331552 3.570446 3.720086 2.570585 3.078542 1.792536 0.000000 3.989293 2.161684 2.194379 3.518653 1.121139 5.303997 5.983261 6.440642 2.681899 2.903437 2.608089 2.427538 4.356701 3.777690 0.000000 2.638150 2.107322 2.145978 2.694466 1.105574 3.758890 4.293027 5.091383 3.394276 2.542154 3.078350 2.530232 3.764727 2.875726 1.797954 0.000000 2.086966 4.314769 4.017991 2.715111 4.226821 1.109370 2.165188 2.171938 5.559423 4.691727 4.774022 4.582616 3.286644 2.389818 5.304267 3.725818 0.000000 1.031593 4.568994 2.779401 2.093754 3.542034 2.091137 2.668543 2.841175 5.671113 5.364892 3.716459 2.553028 2.488266 2.981225 4.259061 3.105602 2.965072 0.000000 3.434582 6.471511 5.879655 4.696416 6.061519 2.198302 1.105295 2.786419 7.839228 6.608848 6.806506 6.061561 5.131775 4.762539 6.980958 5.251630 2.529229 3.703214 0.000000 2.752482 6.304933 5.141078 4.187404 5.508570 2.194437 1.108215 2.832809 7.629481 6.656412 6.125193 5.012104 4.565762 4.660529 6.271820 4.709737 3.095116 2.520853 1.786876 0.000000 2.684028 5.301775 4.857616 4.053297 4.735137 2.186276 1.103760 3.513955 6.740930 5.319577 5.901299 4.977646 4.796106 4.216562 5.530951 3.776348 2.496280 2.965860 1.797040 1.790279 0.000000 2.812997 5.591644 4.352475 2.841701 5.325401 2.210285 3.520498 1.105274 6.453362 6.476575 4.757489 4.737443 2.420355 2.925411 6.335113 5.196808 2.538188 3.197134 3.813288 3.838690 4.368208 0.000000 3.502525 6.577581 5.635072 4.125606 6.329052 2.209350 2.821730 1.106517 7.655216 7.151761 6.242900 5.958698 4.019542 4.114099 7.364843 5.915382 2.509448 3.847813 2.601740 3.217973 3.820772 1.787589 0.000000 2.867675 6.488742 4.918866 3.582653 5.871229 2.202999 2.800768 1.107897 7.518541 7.271900 5.552881 4.937788 3.297020 4.049093 6.767810 5.504389 3.099268 2.741420 3.115532 2.627710 3.824515 1.792288 1.790596 0.000000 4.926011 2.128709 2.824316 3.674786 2.715017 5.947704 7.154898 6.648688 1.103581 3.400673 2.168116 3.704027 4.087312 3.387581 2.954754 3.757987 5.642844 5.493874 7.971265 7.649725 7.001244 6.086636 7.478849 7.209182 0.000000 5.722782 2.174730 3.691018 4.786516 2.817932 6.800436 7.751745 7.788701 1.121398 2.785154 3.391628 4.385579 5.459083 4.529810 2.562366 3.733495 6.451833 6.264378 8.600907 8.266906 7.345761 7.411679 8.600684 8.347702 1.798224 0.000000 5.697646 2.121022 4.085098 4.652979 3.420464 6.461352 7.566208 7.316526 1.105260 2.666797 3.748347 5.063737 5.258051 4.013896 3.728234 4.214763 5.878037 6.455611 8.250087 8.256031 7.268635 6.830310 7.974437 8.059529 1.783570 1.801283 0.000000 5.326127 2.181440 4.315929 5.025924 2.818286 6.131578 6.649211 7.472729 2.790935 1.120893 4.690546 4.957546 6.041440 4.664196 2.824387 2.910603 5.653070 5.970313 7.391195 7.297631 5.942071 7.438193 8.117571 8.111279 3.816037 2.668358 3.110709 0.000000 4.129705 2.119551 3.961154 4.123454 2.685205 4.626761 5.072720 6.022396 3.394605 1.104246 4.598218 4.681612 5.202874 3.642292 3.286100 2.296323 4.039621 4.915325 5.708755 5.852501 4.380214 6.115832 6.545889 6.741724 4.228163 3.804865 3.658549 1.800420 0.000000 5.330373 2.122328 4.599187 4.868791 3.414226 5.816773 6.540751 7.004738 2.669335 1.105804 4.847013 5.513425 5.798847 4.144288 3.890323 3.572834 5.072798 6.190185 7.103379 7.375197 5.988928 6.849507 7.495404 7.830343 3.662640 3.112266 2.414519 1.797937 1.789113 0.000000 C8H20N2 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 0 0 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2065207 0.5368086 0.4923883 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= 5050 NPrTT= 24580 LenC2= 4793 LenP2D= 16144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.90D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.452716649003 -425.535046067274 -0.082329418271 -425.719607977776 -0.184561910502 -425.721696291401 -0.002088313624 -425.725075992344 -0.003379700943 -425.725088932429 -0.000012940086 -425.725093056502 -0.000004124073 -425.725375649444 -0.000282592942 -425.725375909808 -0.000000260364 -425.725375926248 -0.000000016441 -425.725375979912 -0.000000053663 -425.725375980593 -0.000000000681 -425.725375980669 -0.000000000076 -425.725375980674 -0.000000000005 -425.725375981 14 4.233945945153e+02 -2.132623194590e+03 7.114961483188e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194255. IVT= 79330 IEndB= 79330 NGot= 402653184 MDV= 353860470 LenX= 353860470 LenY= 353840429 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123580. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.69D+01 1.70D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 4.57D+00 3.95D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 9.19D-03 9.45D-03. 90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 9.16D-07 1.11D-04. 31 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 3.68D-11 6.29D-07. 3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 9.82D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 394 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.844 -2.050 99.245 -0.266 -0.393 91.804 157.499 -3.423 152.211 -2.299 -3.087 151.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT952.800S Fri Nov 3 14:34:29 2017 -13.97732 -13.96418 -9.91811 -9.90085 -9.90072 -9.90013 -9.90000 -9.88176 -9.87434 -9.87380 -0.82277 -0.80688 -0.69741 -0.65933 -0.62551 -0.60808 -0.59441 -0.53996 -0.51425 -0.49393 -0.42343 -0.40794 -0.40756 -0.40024 -0.38831 -0.37165 -0.36854 -0.34837 -0.34600 -0.33357 -0.33023 -0.31499 -0.31295 -0.30712 -0.29454 -0.29098 -0.28214 -0.27932 -0.27012 -0.15502 -0.14914 0.07645 0.09012 0.09795 0.10767 0.11086 0.11744 0.12020 0.12576 0.13127 0.13602 0.14414 0.15146 0.15913 0.16719 0.16904 0.18155 0.18726 0.19046 0.19442 0.19829 0.20173 0.20606 0.21066 0.21517 0.22288 0.23007 0.23866 0.24694 0.25600 0.27004 0.28081 0.28972 0.29678 0.30851 0.31958 0.33237 0.33970 0.35001 0.35671 0.36291 0.36993 0.38282 0.38864 0.39282 0.41388 0.42301 0.44170 0.46177 0.48239 0.49526 0.50098 0.54959 0.59303 0.65493 0.67451 0.73971 0.75342 0.77227 0.81828 0.85416 0.88337 0.89887 0.94031 0.94351 0.94978 0.96900 1.00075 1.00752 1.02828 1.04158 1.05034 1.06669 1.07403 1.10094 1.11312 1.11391 1.12642 1.13893 1.15704 1.17126 1.18479 1.23322 1.26133 1.26730 1.29523 1.36108 1.41173 1.49223 1.52783 22.49398 22.52720 22.56876 22.60453 22.63404 22.64223 22.66064 22.68649 31.52168 31.53113 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 29 30 N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.297971 -0.096759 -0.420610 -0.365872 -0.327123 -0.048037 -0.702144 -0.688159 -0.617347 -0.612054 0.194339 0.188598 0.184790 0.232722 0.178368 0.231834 0.207355 0.228944 0.204478 0.195694 0.234285 0.228796 0.209861 0.197809 0.223459 0.184095 0.220154 0.184202 0.230594 0.215699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.069027 -0.096759 -0.037673 0.051640 0.083078 0.159318 -0.067687 -0.051693 0.010361 0.018442 0.00000 -1.44316985e-02 -1.82129556e-01 9.97405780e-02 1.17844298e+02 -2.04995114e+00 9.92450310e+01 -2.66285875e-01 -3.92507954e-01 9.18039108e+01 -20.6642 -11.8856 -0.0008 -0.0004 0.0007 13.1825 33.9617 35.2336 40.7909 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 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|A|A|A|A|A|A 33.5550 34.6646 40.0611 90.6401 154.3008 159.8651 212.1524 219.2154 233.5089 238.5546 260.8757 304.3756 335.1522 364.5607 398.2765 413.8415 450.7602 453.6442 519.0382 645.1137 742.1236 823.4979 838.6314 884.7832 906.0386 909.3994 934.7258 971.6252 1018.5524 1032.9836 1055.2324 1076.9558 1092.3050 1104.1717 1125.7769 1131.2640 1142.7718 1174.9241 1180.9142 1234.9015 1260.4491 1267.3157 1295.7801 1307.5981 1322.7885 1350.4174 1351.6250 1364.3925 1375.3503 1385.0954 1415.1414 1434.6225 1437.4511 1456.5885 1460.6165 1463.0083 1463.3289 1467.7815 1475.8163 1477.2529 1479.6255 1481.7524 1485.1923 1485.7159 2837.2275 2838.0017 2857.9634 2876.5545 2963.8210 2971.7669 2975.2205 2978.5417 3013.3295 3017.2984 3021.6111 3029.4683 3041.9222 3057.5934 3068.2105 3069.5686 3074.6612 3080.2418 3091.8115 3405.5842 2.7931 3.2506 2.6028 2.9151 2.2725 2.5545 1.0437 1.5703 1.1321 1.3402 1.1507 2.1008 2.3935 1.9820 2.1327 2.0414 2.2135 2.2536 2.5948 1.5410 2.5327 2.2007 1.8687 2.1894 2.0120 1.2434 1.4084 1.6563 2.0172 1.5077 1.8361 1.9114 1.4936 1.8943 1.9451 1.5975 1.7268 1.9588 1.9940 1.7686 1.7122 2.0606 1.2883 1.4236 1.2378 1.4077 1.3523 1.2597 1.3021 1.2257 1.1407 1.1588 1.1616 1.0775 1.0535 1.0549 1.0494 1.0931 1.0516 1.0797 1.0738 1.0729 1.0558 1.0578 1.0576 1.0671 1.0609 1.0702 1.0357 1.0440 1.0615 1.0775 1.0721 1.0900 1.0729 1.0914 1.0927 1.0988 1.0974 1.0996 1.1004 1.0999 1.0999 1.0736 0.0019 0.0023 0.0025 0.0141 0.0319 0.0385 0.0277 0.0445 0.0364 0.0449 0.0461 0.1147 0.1584 0.1552 0.1993 0.2060 0.2650 0.2732 0.4119 0.3779 0.8218 0.8793 0.7744 1.0098 0.9731 0.6058 0.7250 0.9213 1.2330 0.9479 1.2046 1.3062 1.0500 1.3607 1.4524 1.2045 1.3287 1.5932 1.6384 1.5891 1.6027 1.9499 1.2745 1.4341 1.2761 1.5125 1.4556 1.3816 1.4511 1.3855 1.3459 1.4051 1.4141 1.3469 1.3242 1.3303 1.3240 1.3875 1.3495 1.3883 1.3850 1.3879 1.3721 1.3758 5.0161 5.0639 5.1057 5.2177 5.3601 5.4324 5.5364 5.6320 5.7357 5.8466 5.7715 5.9018 5.9574 6.0521 6.0868 6.1044 6.1291 6.1488 6.1946 7.3362 0.0214 0.2457 0.6808 0.0149 3.3730 1.5999 0.4061 2.3885 1.0660 0.6938 0.9890 7.3434 1.1773 8.6647 0.2723 1.1693 1.5407 5.0464 4.8355 104.3618 9.0549 8.0234 8.4480 1.5886 7.5896 4.3560 1.7438 9.4907 25.9512 11.2019 19.4969 0.5839 5.9834 19.6259 14.5398 20.4028 10.9356 97.3888 17.0249 5.7738 0.3198 14.1684 7.3093 4.2220 4.3075 6.4155 7.2117 22.0461 5.2611 24.7439 2.2947 10.7310 10.2148 8.6391 13.6222 6.1791 2.2838 6.0012 10.4609 19.8971 9.0742 6.1817 9.9994 25.7854 78.0921 46.5139 314.5039 89.4687 30.9196 25.7611 55.6682 24.0949 36.2095 13.5230 42.3071 36.1100 40.1096 9.5863 88.8123 43.6540 35.4063 47.5711 38.8110 3.2955 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.02 -0.04 -0.05 0.01 0.03 0.01 -0.08 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