Gaussian 09 GINC-KIMIK2031 CBGUSER 000275722 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.18189999999993 0 1 AuxInfo=1/0/N:9,16,17,14,15,12,13,10,11,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:31CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s1;s3;s4;s5;s6;s10;s11;s12s14;s13s15;s2;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5408.inp" -scrdir="/scratch/" chk=000275722.chk nprocshared=4 mem=7GB #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 000275722 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 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 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 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 4 7 9 5 6 8 18 5 10 6 11 12 13 8 19 20 21 22 23 14 24 15 25 16 26 17 27 16 28 17 29 30 31 1.5378 1.5379 1.5398 1.5193 1.5254 1.5254 1.5293 1.1035 1.4248 1.3858 1.4248 1.3858 1.3855 1.3855 1.3413 1.0772 1.0769 1.0969 1.0971 1.0971 1.408 1.0874 1.408 1.0874 1.4074 1.0869 1.4074 1.0869 1.3923 1.0883 1.3923 1.0883 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 3 3 3 4 4 7 5 5 5 6 6 8 1 1 5 1 1 6 2 2 3 2 2 4 1 1 8 2 2 7 1 1 1 21 21 22 3 3 14 4 4 15 5 5 16 6 6 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 7 9 7 9 9 6 8 18 8 18 18 5 10 10 6 11 11 3 12 12 4 13 13 8 19 19 7 20 20 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 104.2977 104.8252 114.6259 104.8269 114.6267 112.5812 104.8268 105.3432 113.5604 105.3419 113.5598 113.3493 113.0132 127.0948 119.8919 113.0136 127.0948 119.8916 113.3064 125.8284 120.8651 113.3061 125.8284 120.8654 115.0806 118.5165 126.4029 114.554 118.6917 126.7543 111.6085 111.3159 111.316 107.5274 107.5274 107.3277 119.182 121.1784 119.6396 119.1821 121.1783 119.6396 118.8258 121.0709 120.1033 118.8257 121.0709 120.1034 120.7216 119.2581 120.0204 120.7216 119.2581 120.0203 120.5136 119.3728 120.1136 120.5136 119.3728 120.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 4 4 7 7 9 9 3 3 7 7 9 9 3 3 4 4 9 9 3 3 3 4 4 4 7 7 7 6 6 8 8 18 18 5 5 8 8 18 18 5 5 6 6 18 18 1 1 10 10 1 1 5 5 1 1 11 11 1 1 6 6 2 2 3 3 2 2 4 4 1 1 19 19 3 3 24 24 4 4 25 25 5 5 26 26 6 6 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 5 10 5 10 5 10 6 11 6 11 6 11 8 19 8 19 8 19 21 22 23 21 22 23 21 22 23 3 12 3 12 3 12 4 13 4 13 4 13 7 20 7 20 7 20 2 12 2 12 14 24 14 24 2 13 2 13 15 25 15 25 16 26 16 26 17 27 17 27 2 20 2 20 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 56.4005 -123.677 -53.5147 126.4078 -177.4518 2.4707 -56.3935 123.6743 53.5204 -126.4118 177.4592 -2.473 54.7736 -125.2351 -54.7581 125.2332 -179.9933 -0.0021 -60.2986 59.8518 179.5508 60.2969 -179.5527 -59.8537 -179.9994 -59.849 59.85 -56.44 123.5027 54.4416 -125.6157 179.0531 -1.0043 56.447 -123.5046 -54.4356 125.6129 -179.0457 1.0028 -55.2495 124.7432 55.2647 -124.7426 -179.9933 -0.0006 -0.1906 179.8635 179.8806 -0.0652 -179.8338 0.2154 0.084 -179.8669 0.1781 -179.8677 -179.8843 0.0699 179.8408 -0.2112 -0.0872 179.8608 -179.943 -0.0091 -0.0043 179.9295 179.9499 0.0131 0.0017 -179.9351 -0.0115 179.9965 179.998 0.006 -0.0353 179.999 179.9163 -0.0494 0.035 -179.9992 -179.9138 0.052 0.0537 -179.9952 -179.8808 0.0703 -0.0546 179.995 179.8828 -0.0676 -0.0346 -179.9853 179.9309 -0.0198 0.0369 179.987 -179.9286 0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 8062 LenP2D= 27712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.44D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.00987 0.01096 0.01109 0.01266 0.01353 0.01388 0.01564 0.01811 0.01861 0.02048 0.02048 0.02088 0.02088 0.02097 0.02097 0.02133 0.02134 0.02172 0.02172 0.02183 0.02184 0.05262 0.05342 0.05372 0.05538 0.05540 0.05686 0.08947 0.08994 0.10213 0.12244 0.13826 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.16440 0.18250 0.19549 0.22000 0.22006 0.22615 0.22994 0.24519 0.24598 0.26338 0.27335 0.27355 0.27738 0.28200 0.29961 0.30462 0.33352 0.34001 0.34015 0.34073 0.35006 0.35009 0.35011 0.35042 0.35103 0.35117 0.35172 0.35222 0.35254 0.35627 0.36369 0.36826 0.41267 0.41499 0.41502 0.43276 0.45761 0.45910 0.46830 0.46843 0.47816 0.50307 0.52359 RFO step: Lambda=-3.17516514D-07. 1 2 0.00032767 0.00000009 0.00000008 0.00000006 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 R30 R31 R32 R33 R34 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 A55 A56 A57 A58 A59 A60 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.93620 2.93620 2.92933 2.89741 2.90781 2.90782 2.91297 2.08093 2.68614 2.65674 2.68614 2.65674 2.65381 2.65381 2.56249 2.06873 2.06600 2.08815 2.08782 2.08782 2.68314 2.06969 2.68314 2.06969 2.68258 2.07187 2.68258 2.07187 2.66805 2.07103 2.66805 2.07103 2.07078 2.07078 1.81398 1.82916 2.00225 1.82916 2.00225 1.96793 1.83264 1.84819 1.97274 1.84820 1.97274 1.97702 1.97872 2.21021 2.09425 1.97872 2.21021 2.09426 1.97054 2.20550 2.10712 1.97054 2.20550 2.10712 2.01150 2.08752 2.18417 1.98433 2.11215 2.18670 1.95301 1.93025 1.93025 1.88324 1.88324 1.88141 2.08545 2.10764 2.09009 2.08545 2.10764 2.09009 2.08240 2.10111 2.09967 2.08240 2.10111 2.09967 2.10085 2.08945 2.09289 2.10085 2.08945 2.09289 2.09629 2.09237 2.09453 2.09629 2.09237 2.09453 0.98090 -2.15851 -0.93452 2.20925 -3.10221 0.04156 -0.98093 2.15851 0.93450 -2.20925 3.10219 -0.04156 0.95217 -2.18940 -0.95222 2.18939 3.14157 0.00000 -1.04938 1.05076 3.13366 1.04939 -3.13366 -1.05075 -3.14159 -1.04145 1.04145 -0.99224 2.14269 0.95874 -2.18951 3.13297 -0.01529 0.99222 -2.14269 -0.95876 2.18951 -3.13299 0.01529 -0.97006 2.17156 0.97000 -2.17156 3.14157 0.00000 -0.00269 -3.13804 3.13688 0.00153 -3.14146 -0.00056 0.00245 -3.13984 0.00273 3.13807 -3.13686 -0.00153 3.14143 0.00054 -0.00245 3.13985 -3.13914 0.00294 -0.00468 3.13740 3.13912 -0.00295 0.00468 -3.13739 0.00004 -3.14158 -3.14158 -0.00001 -0.00323 3.13823 3.13905 -0.00268 0.00323 -3.13822 -3.13906 0.00267 0.00388 -3.13773 -3.13820 0.00338 -0.00388 3.13773 3.13819 -0.00338 0.00006 -3.14152 -3.14140 0.00021 -0.00006 3.14151 3.14139 -0.00022 0.00007 0.00007 -0.00004 -0.00002 0.00006 0.00006 -0.00011 -0.00002 0.00009 0.00006 0.00009 0.00006 0.00010 0.00010 0.00009 -0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00004 -0.00003 0.00007 0.00000 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00006 0.00003 0.00001 -0.00004 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00015 -0.00009 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-0.00036 0.00036 0.00027 0.00031 0.00022 -0.00015 -0.00024 -0.00031 -0.00027 -0.00026 -0.00023 0.00020 0.00024 -0.00007 -0.00012 0.00018 0.00013 0.00005 0.00000 0.00032 0.00034 0.00030 -0.00032 -0.00030 -0.00034 0.00001 0.00003 -0.00001 -0.00001 -0.00010 -0.00009 -0.00018 0.00036 0.00027 0.00006 0.00010 0.00014 0.00018 -0.00030 -0.00027 0.00022 0.00017 -0.00012 -0.00017 0.00005 0.00000 -0.00015 -0.00007 -0.00007 0.00002 0.00004 0.00002 -0.00005 -0.00008 0.00006 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00005 0.00005 0.00017 0.00013 0.00008 0.00004 -0.00012 -0.00010 -0.00008 -0.00006 -0.00008 -0.00003 -0.00003 0.00002 0.00000 0.00010 0.00002 0.00013 0.00000 -0.00011 0.00000 -0.00011 -0.00013 -0.00010 -0.00009 -0.00006 0.00013 0.00009 0.00011 0.00007 0.00010 0.00006 -0.00001 -0.00005 -0.00009 -0.00005 0.00002 0.00006 2.93647 2.93647 2.92903 2.89734 2.90807 2.90807 2.91247 2.08088 2.68629 2.65692 2.68629 2.65692 2.65406 2.65406 2.56269 2.06858 2.06596 2.08810 2.08775 2.08775 2.68311 2.06966 2.68311 2.06966 2.68258 2.07181 2.68258 2.07181 2.66829 2.07102 2.66829 2.07102 2.07078 2.07078 1.81368 1.82927 2.00210 1.82927 2.00210 1.96830 1.83231 1.84823 1.97267 1.84823 1.97267 1.97739 1.97864 2.21026 2.09429 1.97864 2.21026 2.09429 1.97066 2.20535 2.10715 1.97066 2.20535 2.10715 2.01158 2.08797 2.18364 1.98446 2.11247 2.18625 1.95322 1.93045 1.93045 1.88304 1.88304 1.88118 2.08539 2.10745 2.09035 2.08539 2.10745 2.09035 2.08227 2.10099 2.09992 2.08227 2.10099 2.09992 2.10088 2.08976 2.09255 2.10088 2.08976 2.09255 2.09638 2.09263 2.09417 2.09638 2.09263 2.09417 0.98126 -2.15824 -0.93421 2.20947 -3.10236 0.04132 -0.98123 2.15824 0.93424 -2.20948 3.10239 -0.04132 0.95210 -2.18951 -0.95205 2.18952 -3.14157 0.00000 -1.04906 1.05110 3.13396 1.04906 -3.13396 -1.05110 -3.14159 -1.04143 1.04144 -0.99225 2.14259 0.95865 -2.18969 3.13332 -0.01502 0.99228 -2.14259 -0.95863 2.18969 -3.13330 0.01502 -0.96983 2.17174 0.96989 -2.17173 -3.14157 0.00000 -0.00284 -3.13811 3.13681 0.00154 -3.14142 -0.00054 0.00239 -3.13991 0.00279 3.13809 -3.13683 -0.00154 3.14144 0.00056 -0.00240 3.13990 -3.13897 0.00307 -0.00461 3.13743 3.13899 -0.00306 0.00460 -3.13745 -0.00004 3.14158 3.14158 0.00001 -0.00323 3.13833 3.13907 -0.00255 0.00323 -3.13834 -3.13906 0.00256 0.00375 -3.13782 -3.13829 0.00332 -0.00375 3.13782 3.13830 -0.00331 0.00016 -3.14146 -3.14141 0.00016 -0.00015 3.14146 3.14142 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000029 0.001456 0.000328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.566898e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 4 7 9 5 6 8 18 5 10 6 11 12 13 8 19 20 21 22 23 14 24 15 25 16 26 17 27 16 28 17 29 30 31 1.5538 1.5538 1.5501 1.5332 1.5387 1.5387 1.5415 1.1012 1.4214 1.4059 1.4214 1.4059 1.4043 1.4043 1.356 1.0947 1.0933 1.105 1.1048 1.1048 1.4199 1.0952 1.4199 1.0952 1.4196 1.0964 1.4196 1.0964 1.4119 1.0959 1.4119 1.0959 1.0958 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A55 A56 A57 A58 A59 A60 3 3 3 4 4 7 5 5 5 6 6 8 1 1 5 1 1 6 2 2 3 2 2 4 1 1 8 2 2 7 1 1 1 21 21 22 3 3 14 4 4 15 5 5 16 6 6 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 7 9 7 9 9 6 8 18 8 18 18 5 10 10 6 11 11 3 12 12 4 13 13 8 19 19 7 20 20 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 103.9333 104.8033 114.7206 104.803 114.7205 112.7539 105.0027 105.8935 113.0299 105.8938 113.0299 113.2749 113.3725 126.6354 119.9919 113.3724 126.6354 119.992 112.9038 126.366 120.7291 112.9039 126.366 120.729 115.2502 119.6059 125.1439 113.6937 121.0174 125.2889 111.8992 110.5954 110.5954 107.9018 107.9018 107.7967 119.4875 120.7591 119.7534 119.4875 120.7591 119.7534 119.3128 120.3848 120.3024 119.3128 120.3848 120.3024 120.3696 119.7167 119.9137 120.3696 119.7167 119.9137 120.1084 119.884 120.0076 120.1084 119.884 120.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-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 = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4 4 7 7 9 9 3 3 7 7 9 9 3 3 4 4 9 9 3 3 3 4 4 4 7 7 7 6 6 8 8 18 18 5 5 8 8 18 18 5 5 6 6 18 18 1 1 10 10 1 1 5 5 1 1 11 11 1 1 6 6 2 2 3 3 2 2 4 4 1 1 19 19 3 3 24 24 4 4 25 25 5 5 26 26 6 6 27 27 10 10 28 28 11 11 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 5 10 5 10 5 10 6 11 6 11 6 11 8 19 8 19 8 19 21 22 23 21 22 23 21 22 23 3 12 3 12 3 12 4 13 4 13 4 13 7 20 7 20 7 20 2 12 2 12 14 24 14 24 2 13 2 13 15 25 15 25 16 26 16 26 17 27 17 27 2 20 2 20 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 56.2015 -123.6735 -53.5441 126.5809 -177.7438 2.3812 -56.2029 123.6735 53.5428 -126.5807 177.7423 -2.3813 54.5555 -125.4432 -54.5584 125.4429 -180.0013 0.0 -60.1251 60.2041 179.5457 60.1255 -179.5453 -60.2038 -180.0 -59.6708 59.6708 -56.8513 122.7671 54.9319 -125.4496 179.5057 -0.8759 56.8499 -122.7672 -54.9332 125.4498 -179.5071 0.8758 -55.5801 124.4214 55.5771 -124.4215 -180.0014 0.0001 -0.154 -179.7966 179.7301 0.0875 -179.9924 -0.032 0.1401 -179.8995 0.1566 179.7979 -179.7289 -0.0876 179.9909 0.0311 -0.1401 179.9001 -179.8595 0.1684 -0.2684 179.7596 179.8581 -0.1693 0.2684 -179.7589 0.0022 180.0007 180.0008 -0.0007 -0.185 179.8072 179.8542 -0.1536 0.1851 -179.807 -179.8547 0.1532 0.2224 -179.7786 -179.8055 0.1935 -0.2223 179.7788 179.805 -0.1939 0.0033 -179.9957 -179.9889 0.0121 -0.0034 179.9954 179.9886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:9,16,17,14,15,12,13,10,11,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:31CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s1;s3;s4;s5;s6;s10;s11;s12s14;s13s15;s2;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.629534 0.000000 1.537840 2.465064 0.000000 1.537851 2.465052 2.428589 0.000000 2.471445 1.525404 1.424758 2.810933 0.000000 2.471458 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0.92233 0.87338 0.15651 0.26736 0.09955 1.17437 0.81376 0.75418 0.37303 0.87003 0.89448 0.83161 -0.04404 -0.11097 0.07751 1.17437 0.81376 0.75418 0.37303 0.87003 0.89449 0.83161 -0.04403 -0.11100 0.07752 1.17437 0.81381 0.75561 0.36953 0.87083 0.91088 0.81583 -0.02464 -0.14241 0.06631 1.17437 0.81381 0.75561 0.36953 0.87083 0.91088 0.81583 -0.02464 -0.14242 0.06632 1.17442 0.81403 0.75226 0.49169 0.77180 0.95231 0.87317 0.23476 0.11067 0.05090 1.17442 0.81408 0.75196 0.49853 0.77044 0.90806 0.91976 0.22949 0.00400 0.14511 1.17417 0.81427 0.72106 0.75478 0.93168 0.88152 0.92728 0.26012 0.17660 0.23625 1.17432 0.81400 0.74962 0.55345 0.88339 0.93067 0.82997 0.08572 0.20503 0.20873 1.17432 0.81400 0.74962 0.55345 0.88339 0.93068 0.82996 0.08573 0.20503 0.20873 1.17433 0.81402 0.75053 0.54536 0.88416 0.92811 0.82933 0.12068 0.21577 0.21753 1.17433 0.81402 0.75053 0.54536 0.88416 0.92812 0.82933 0.12069 0.21577 0.21753 1.17437 0.81411 0.75327 0.52147 0.89027 0.90644 0.82726 0.15424 0.00032 0.21141 1.17437 0.81411 0.75327 0.52147 0.89027 0.90645 0.82726 0.15426 0.00030 0.21142 1.17438 0.81414 0.75458 0.51576 0.88980 0.91522 0.81823 0.14523 0.05481 0.15616 1.17438 0.81414 0.75458 0.51576 0.88980 0.91523 0.81823 0.14522 0.05481 0.15617 0.51609 0.23690 0.52071 0.22476 0.52103 0.22737 0.51397 0.26044 0.51340 0.25531 0.51340 0.25531 0.52160 0.22554 0.52160 0.22554 0.52086 0.23303 0.52086 0.23303 0.51992 0.25463 0.51992 0.25463 0.51992 0.25313 0.51992 0.25312 0.0000 -0.2702 -0.3708 0.4588 -96.8592 -87.8266 -97.5803 -0.0001 0.0001 -4.3105 -2.7705 6.2621 -3.4916 -0.0001 0.0001 -4.3105 -0.0070 13.7524 -16.6417 -0.0012 15.7697 34.1993 -0.0014 -2.0286 -6.2678 0.0010 -2514.6188 -1095.4393 -756.2286 -0.0233 0.0024 -0.0166 3.0734 -0.0045 0.8366 -572.9852 -549.8901 -308.8447 -0.1435 0.0010 -0.0054 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 0 204.18189999999993 AuxInfo=1/0/N:9,16,17,14,15,12,13,10,11,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:31CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s1;s3;s4;s5;s6;s10;s11;s12s14;s13s15;s2;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.636710 0.000000 1.553771 2.467940 0.000000 1.553769 2.467943 2.447661 0.000000 2.487376 1.538748 1.421443 2.827834 0.000000 2.487372 1.538750 2.827846 1.421443 2.441588 0.000000 1.550133 2.427931 2.459246 2.459240 2.818418 2.818397 0.000000 2.456620 1.541476 2.828850 2.828872 2.458253 2.458259 1.356012 0.000000 1.533246 4.169182 2.599535 2.599533 3.858139 3.858135 2.567542 3.791912 0.000000 2.645318 3.789281 1.405886 3.617859 2.448452 4.132772 3.648443 4.143253 3.045848 0.000000 2.645316 3.789284 3.617859 1.405887 4.132755 2.448453 3.648437 4.143280 3.045844 4.540003 0.000000 3.811470 2.627262 2.456151 4.131179 1.404336 3.602613 4.132439 3.636688 5.050994 2.841822 5.342482 0.000000 3.811467 2.627263 4.131196 2.456150 3.602613 1.404336 4.132412 3.636694 5.050989 5.342507 2.841822 4.507992 0.000000 3.918777 4.346684 2.440831 4.712446 2.815341 4.912782 4.740276 4.936093 4.464821 1.419855 5.670634 2.453431 5.995591 0.000000 3.918775 4.346686 4.712454 2.440831 4.912769 2.815343 4.740260 4.936118 4.464817 5.670647 1.419855 5.995569 2.453432 6.638800 0.000000 4.371917 3.899390 2.825698 4.919480 2.437064 4.702751 4.935524 4.735527 5.293088 2.456905 6.009633 1.419558 5.646465 1.411872 6.780719 0.000000 4.371914 3.899391 4.919494 2.825696 4.702744 2.437065 4.935500 4.735543 5.293084 6.009656 2.456905 5.646453 1.419558 6.780733 1.411873 6.625424 0.000000 3.737843 1.101180 3.429215 3.429217 2.214974 2.214975 3.381605 2.220407 5.270076 4.645555 4.645558 2.804738 2.804739 4.953202 4.953204 4.211467 4.211469 0.000000 2.297399 3.479954 3.318236 3.318229 3.833979 3.833954 1.094724 2.178576 2.723472 4.302283 4.302274 5.084643 5.084608 5.449861 5.449838 5.776612 5.776578 4.361637 0.000000 3.504382 2.303962 3.843279 3.843303 3.319267 3.319273 2.178740 1.093281 4.737092 5.092736 5.092770 4.289728 4.289735 5.773988 5.774020 5.442003 5.442024 2.541060 2.617759 0.000000 2.199019 4.717473 2.887292 2.887293 4.214231 4.214237 3.535892 4.639680 1.105002 2.993015 2.993017 5.271756 5.271765 4.360623 4.360630 5.327879 5.327889 5.802370 3.814975 5.653378 0.000000 2.182486 4.661790 2.867820 3.548841 4.171045 4.664398 2.824464 4.093310 1.104826 3.006201 4.140369 5.232263 5.951869 4.361689 5.556686 5.305694 6.322886 5.737615 2.716163 4.931217 1.786674 0.000000 2.182487 4.661791 3.548844 2.867816 4.664403 4.171034 2.824465 4.093323 1.104826 4.140372 3.006194 5.951874 5.232245 5.556689 4.361674 6.322891 5.305675 5.737617 2.716164 4.931234 1.786674 1.785339 0.000000 2.909291 4.647549 2.179685 3.991532 3.447139 4.799625 4.030977 4.803557 2.718380 1.095234 4.683908 3.937017 6.007784 2.181511 5.923358 3.445557 6.491379 5.588751 4.481277 5.765552 2.460557 2.516506 3.806377 0.000000 2.909290 4.647552 3.991528 2.179685 4.799607 3.447140 4.030976 4.803584 2.718377 4.683901 1.095234 6.007756 3.937017 5.923337 2.181512 6.491350 3.445557 5.588754 4.481275 5.765588 2.460554 3.806374 2.516503 4.568153 0.000000 4.662246 2.886224 3.450964 4.784766 2.175271 3.960992 4.778955 4.001694 6.006713 3.938205 5.990367 1.096388 4.629642 3.447880 6.456172 2.188105 5.875552 2.622952 5.744387 4.450420 6.273656 6.226139 6.839387 5.033400 6.770263 0.000000 4.662242 2.886223 4.784784 3.450962 3.960996 2.175270 4.778928 4.001694 6.006709 5.990395 3.938205 4.629648 1.096388 6.456200 3.447880 5.875572 2.188105 2.622952 5.744351 4.450420 6.273665 6.839382 6.226122 6.770292 5.033400 4.487929 0.000000 4.819261 5.441895 3.432633 5.660559 3.911278 5.958769 5.693683 5.982000 5.119146 2.181698 6.506673 3.446039 7.013378 1.095940 7.493308 2.176639 7.718533 6.038009 6.311450 6.805173 4.879890 4.894859 6.223876 2.506656 6.640274 4.353070 7.489694 0.000000 4.819260 5.441898 5.660566 3.432633 5.958754 3.911280 5.693667 5.982026 5.119143 6.506685 2.181698 7.013353 3.446039 7.493306 1.095940 7.718515 2.176639 6.038012 6.311428 6.805208 4.879899 6.223872 4.894843 6.640296 2.506657 7.489662 4.353071 8.276881 0.000000 5.467054 4.802120 3.921501 5.964410 3.430422 5.649234 5.980375 5.686276 6.367697 3.449117 7.025430 2.183130 6.477842 2.177541 7.714892 1.095811 7.474519 4.937997 6.807272 6.300205 6.359593 6.336884 7.408588 4.348552 7.523454 2.518743 6.585967 2.506444 8.635751 0.000000 5.467051 4.802121 5.964425 3.921499 5.649227 3.430422 5.980348 5.686291 6.367692 7.025455 3.449117 6.477830 2.183130 7.714910 2.177541 7.474520 1.095811 4.937998 6.807235 6.300225 6.359604 7.408583 6.336864 7.523487 4.348552 6.585946 2.518743 8.635774 2.506444 8.251191 0.000000 0.8140205 0.4270868 0.3857862 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 8050 LenP2D= 27614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -655.030620897980 -655.132755997058 -0.102135099079 -655.280161930034 -0.147405932976 -655.275959992816 0.004201937219 -655.282198493821 -0.006238501005 -655.282498148348 -0.000299654528 -655.282509481623 -0.000011333275 -655.282513755217 -0.000004273594 -655.282535629023 -0.000021873806 -655.282536387486 -0.000000758463 -655.282536180596 0.000000206890 -655.282536503952 -0.000000323356 -655.282536514507 -0.000000010555 -655.282536515651 -0.000000001143 -655.282536515813 -0.000000000162 -655.282536515823 -0.000000000010 -655.282536515814 0.000000000008 -655.282536516 17 6.524754736913e+02 -3.792624662584e+03 1.349046738035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03090224e-05 -1.06298469e-01 -1.45874026e-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 31 6 6 6 6 6 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 -0.000000902 -0.002716470 -0.001145052 0.000000094 0.000843768 -0.000577217 0.007832675 0.008853133 -0.008070386 -0.007842426 0.008852460 -0.008056074 0.005561713 -0.006598108 -0.001010344 -0.005550943 -0.006604597 -0.001021630 0.000016183 -0.004349402 0.007006445 -0.000014718 0.010267638 -0.003638127 0.000001164 -0.003189271 0.002162200 -0.003210071 -0.006320868 0.004666744 0.003206760 -0.006320313 0.004667418 -0.003113571 0.005485385 0.000249848 0.003114686 0.005483683 0.000247319 -0.006415595 -0.006715877 0.006661414 0.006416917 -0.006716570 0.006659644 -0.006856563 0.009690589 0.000638713 0.006854916 0.009691974 0.000641246 -0.000000694 -0.001567794 0.001155608 -0.000000559 -0.008843036 -0.008168869 0.000000357 -0.000003966 -0.012038438 0.000000247 -0.000708280 0.005505418 -0.004391446 -0.001660518 -0.002017009 0.004391773 -0.001660795 -0.002017201 0.000195514 -0.004948177 0.001719012 -0.000194104 -0.004948907 0.001717022 0.000698314 0.005633161 -0.002539429 -0.000699788 0.005633985 -0.002537714 -0.004251060 -0.001095528 0.003027350 0.004251282 -0.001095631 0.003026659 -0.004275726 0.002813901 0.001542468 0.004275574 0.002814433 0.001542963 0.012038438 0.004822136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.287139739997 -655.287151961111 -0.000012221114 -655.287151215718 0.000000745393 -655.287152257887 -0.000001042169 -655.287152366940 -0.000000109053 -655.287152370776 -0.000000003836 -655.287152372066 -0.000000001290 -655.287152372128 -0.000000000061 -655.287152372151 -0.000000000023 -655.287152372149 0.000000000002 -655.287152372 10 6.517645568277e+02 -3.771410113057e+03 1.338871596578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.17431 0.81375 0.71574 0.66247 0.85567 0.88138 0.86188 0.08680 -0.03104 0.05294 1.17426 0.81393 0.71595 0.76400 0.86334 0.92181 0.86701 0.14798 0.27134 0.10053 1.17440 0.81379 0.75296 0.39794 0.86179 0.89247 0.82678 -0.03805 -0.11163 0.07794 1.17440 0.81379 0.75296 0.39794 0.86179 0.89247 0.82678 -0.03805 -0.11163 0.07794 1.17439 0.81384 0.75452 0.39015 0.86374 0.90742 0.81343 -0.02101 -0.14120 0.07109 1.17439 0.81384 0.75452 0.39015 0.86374 0.90742 0.81343 -0.02101 -0.14121 0.07109 1.17446 0.81406 0.75194 0.50389 0.76635 0.94283 0.86717 0.23864 0.10410 0.04809 1.17445 0.81411 0.75133 0.51172 0.76693 0.89980 0.91126 0.23435 0.00753 0.13727 1.17420 0.81429 0.72013 0.76170 0.92740 0.87406 0.92245 0.25557 0.17584 0.23462 1.17436 0.81402 0.74933 0.56475 0.87475 0.92449 0.82400 0.08491 0.19976 0.20952 1.17436 0.81402 0.74933 0.56475 0.87475 0.92449 0.82400 0.08492 0.19975 0.20952 1.17437 0.81405 0.75021 0.55651 0.87548 0.92101 0.82414 0.11587 0.21051 0.21573 1.17437 0.81405 0.75021 0.55651 0.87548 0.92101 0.82414 0.11587 0.21051 0.21573 1.17441 0.81414 0.75308 0.53503 0.88426 0.89805 0.82213 0.15199 0.00352 0.21227 1.17441 0.81414 0.75308 0.53503 0.88426 0.89805 0.82213 0.15199 0.00351 0.21227 1.17441 0.81417 0.75429 0.52893 0.88373 0.90717 0.81314 0.14401 0.05683 0.16001 1.17441 0.81417 0.75429 0.52893 0.88373 0.90717 0.81314 0.14401 0.05684 0.16001 0.51671 0.23931 0.51333 0.24248 0.51364 0.24332 0.51057 0.26651 0.51023 0.26196 0.51023 0.26196 0.51805 0.23553 0.51805 0.23553 0.51657 0.24473 0.51657 0.24473 0.51626 0.26187 0.51626 0.26187 0.51623 0.26025 0.51623 0.26025 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 31 C C C C C 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 -0.073914 -0.640145 0.351614 0.351611 0.373641 0.373644 -0.211522 -0.208753 -0.860261 -0.419896 -0.419896 -0.457871 -0.457871 -0.248872 -0.248872 -0.236689 -0.236689 0.243972 0.244192 0.243048 0.222921 0.227809 0.227809 0.246417 0.246417 0.238694 0.238694 0.221865 0.221865 0.223517 0.223517 0.00000 3.08161244e-06 -1.14672879e-01 -1.37141752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.2915 -0.3486 0.4544 -96.7915 -87.9527 -97.6867 -0.0003 0.0001 -4.2669 -2.6479 6.1910 -3.5431 -0.0003 0.0001 -4.2669 -0.0065 13.4841 -17.8267 -0.0011 16.4631 36.5268 -0.0017 -2.8518 -6.1764 0.0010 -2558.4198 -1111.2684 -772.9403 -0.0207 0.0025 -0.0180 0.7561 0.0017 -0.1533 -582.8514 -560.6187 -314.9648 0.2353 -0.0005 -0.0075 0 -655.2871524 3.378E-9 5.821E-5 -1.9686523,4.6028251,-2.6341728,-0.0001868,0.0000793,-3.1723656 C01 [X(C17H14)] 0.0000031 -0.1146729 -0.1371418 @ 0.000000254 -0.000071184 -0.000201625 -0.000000176 -0.000007261 -0.000248103 -0.000008194 -0.000071648 0.000070885 0.000009661 -0.000071939 0.000068997 0.000041437 -0.000015731 0.000002940 -0.000042858 -0.000014795 0.000004564 -0.000002881 -0.000155878 0.000091093 0.000002946 0.000168156 0.000056644 -0.000000192 0.000116840 0.000002107 -0.000055501 -0.000018413 0.000048785 0.000056003 -0.000018623 0.000047990 -0.000052789 0.000130413 -0.000019521 0.000052297 0.000130857 -0.000018824 -0.000016212 -0.000088873 0.000033168 0.000016154 -0.000088714 0.000033315 0.000000316 0.000069705 -0.000023101 -0.000000256 0.000069685 -0.000023264 0.000000053 -0.000008821 0.000031458 -0.000000128 0.000072363 -0.000008179 0.000000086 -0.000033052 0.000008593 -0.000000022 -0.000033752 -0.000010210 0.000031093 -0.000022728 0.000028857 -0.000031125 -0.000022592 0.000028817 0.000022146 0.000006157 -0.000015910 -0.000022320 0.000006333 -0.000015710 0.000014316 -0.000030091 -0.000006741 -0.000014110 -0.000030124 -0.000006960 -0.000014585 0.000043223 -0.000001448 0.000014499 0.000043303 -0.000001316 -0.000018233 -0.000026395 0.000021440 0.000018322 -0.000026421 0.000021259 204.18189999999993 AuxInfo=1/0/N:9,16,17,14,15,12,13,10,11,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:31CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s1;s3;s4;s5;s6;s10;s11;s12s14;s13s15;s2;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000275722 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:9,16,17,14,15,12,13,10,11,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:31CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s1;s3;s4;s5;s6;s10;s11;s12s14;s13s15;s2;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5830.inp" -scrdir="/scratch/" chk=000275722-Freq.chk nprocshared=4 mem=7GB #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 000275722 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 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 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| 0.000415 0.000085 0.011491 0.003147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.923462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.4868326570 198 464 198 58 58 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 31 31 31 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 0 204.18189999999993 AuxInfo=1/0/N:9,16,17,14,15,12,13,10,11,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:31CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s1;s3;s4;s5;s6;s10;s11;s12s14;s13s15;s2;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.636710 0.000000 1.553771 2.467940 0.000000 1.553769 2.467943 2.447660 0.000000 2.487376 1.538748 1.421443 2.827834 0.000000 2.487373 1.538750 2.827845 1.421443 2.441588 0.000000 1.550133 2.427930 2.459245 2.459241 2.818418 2.818397 0.000000 2.456621 1.541476 2.828850 2.828871 2.458253 2.458258 1.356011 0.000000 1.533245 4.169181 2.599535 2.599532 3.858139 3.858135 2.567542 3.791911 0.000000 2.645317 3.789281 1.405887 3.617859 2.448452 4.132772 3.648443 4.143253 3.045847 0.000000 2.645316 3.789284 3.617859 1.405886 4.132756 2.448453 3.648438 4.143280 3.045844 4.540003 0.000000 3.811470 2.627262 2.456151 4.131179 1.404336 3.602612 4.132438 3.636688 5.050994 2.841822 5.342482 0.000000 3.811468 2.627263 4.131196 2.456151 3.602613 1.404337 4.132412 3.636694 5.050990 5.342508 2.841822 4.507992 0.000000 3.918777 4.346683 2.440831 4.712446 2.815341 4.912782 4.740275 4.936093 4.464821 1.419855 5.670634 2.453431 5.995592 0.000000 3.918775 4.346686 4.712453 2.440830 4.912769 2.815343 4.740260 4.936117 4.464817 5.670646 1.419854 5.995569 2.453432 6.638800 0.000000 4.371917 3.899389 2.825698 4.919480 2.437064 4.702751 4.935524 4.735527 5.293088 2.456906 6.009633 1.419557 5.646465 1.411872 6.780719 0.000000 4.371914 3.899392 4.919494 2.825697 4.702745 2.437065 4.935500 4.735542 5.293083 6.009656 2.456904 5.646453 1.419558 6.780734 1.411873 6.625424 0.000000 3.737844 1.101180 3.429214 3.429217 2.214973 2.214976 3.381605 2.220407 5.270075 4.645554 4.645558 2.804738 2.804740 4.953201 4.953205 4.211466 4.211469 0.000000 2.297399 3.479954 3.318236 3.318229 3.833979 3.833954 1.094724 2.178576 2.723472 4.302283 4.302275 5.084643 5.084609 5.449861 5.449838 5.776612 5.776578 4.361637 0.000000 3.504382 2.303961 3.843279 3.843303 3.319266 3.319272 2.178740 1.093281 4.737091 5.092736 5.092770 4.289728 4.289735 5.773988 5.774019 5.442003 5.442023 2.541060 2.617759 0.000000 2.199018 4.717472 2.887291 2.887292 4.214231 4.214236 3.535892 4.639679 1.105002 2.993015 2.993017 5.271755 5.271765 4.360622 4.360630 5.327878 5.327888 5.802370 3.814975 5.653378 0.000000 2.182485 4.661789 2.867819 3.548840 4.171045 4.664398 2.824464 4.093309 1.104826 3.006200 4.140368 5.232262 5.951869 4.361689 5.556685 5.305694 6.322886 5.737614 2.716163 4.931216 1.786674 0.000000 2.182486 4.661791 3.548843 2.867815 4.664403 4.171033 2.824465 4.093322 1.104826 4.140372 3.006194 5.951874 5.232245 5.556689 4.361673 6.322891 5.305675 5.737616 2.716163 4.931233 1.786674 1.785339 0.000000 2.909290 4.647549 2.179685 3.991532 3.447140 4.799625 4.030977 4.803556 2.718380 1.095234 4.683908 3.937017 6.007784 2.181512 5.923357 3.445557 6.491379 5.588751 4.481277 5.765552 2.460556 2.516506 3.806377 0.000000 2.909289 4.647551 3.991527 2.179685 4.799608 3.447140 4.030977 4.803583 2.718376 4.683901 1.095234 6.007755 3.937018 5.923337 2.181511 6.491349 3.445557 5.588754 4.481275 5.765587 2.460554 3.806374 2.516503 4.568152 0.000000 4.662245 2.886223 3.450963 4.784766 2.175270 3.960991 4.778954 4.001694 6.006712 3.938204 5.990366 1.096388 4.629641 3.447879 6.456171 2.188104 5.875552 2.622951 5.744387 4.450420 6.273655 6.226139 6.839386 5.033399 6.770262 0.000000 4.662243 2.886224 4.784784 3.450963 3.960996 2.175271 4.778928 4.001694 6.006709 5.990395 3.938205 4.629648 1.096388 6.456200 3.447881 5.875572 2.188106 2.622952 5.744351 4.450420 6.273665 6.839382 6.226122 6.770292 5.033400 4.487928 0.000000 4.819262 5.441895 3.432634 5.660559 3.911279 5.958769 5.693683 5.982000 5.119146 2.181698 6.506673 3.446039 7.013379 1.095941 7.493308 2.176640 7.718533 6.038009 6.311451 6.805173 4.879890 4.894858 6.223876 2.506657 6.640274 4.353070 7.489694 0.000000 4.819259 5.441898 5.660565 3.432633 5.958754 3.911279 5.693667 5.982025 5.119142 6.506685 2.181697 7.013353 3.446039 7.493305 1.095940 7.718514 2.176639 6.038012 6.311427 6.805207 4.879898 6.223871 4.894842 6.640295 2.506657 7.489661 4.353071 8.276881 0.000000 5.467054 4.802120 3.921501 5.964410 3.430422 5.649234 5.980374 5.686276 6.367697 3.449118 7.025430 2.183130 6.477843 2.177541 7.714892 1.095811 7.474519 4.937997 6.807272 6.300205 6.359592 6.336884 7.408588 4.348553 7.523454 2.518743 6.585967 2.506444 8.635751 0.000000 5.467051 4.802122 5.964425 3.921499 5.649227 3.430422 5.980349 5.686291 6.367692 7.025456 3.449117 6.477830 2.183129 7.714910 2.177542 7.474520 1.095811 4.937999 6.807235 6.300225 6.359604 7.408583 6.336863 7.523487 4.348553 6.585946 2.518743 8.635774 2.506444 8.251192 0.000000 C17H14 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 0 204.18189999999993 AuxInfo=1/0/N:9,16,17,14,15,12,13,10,11,8,7,2,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:31CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s1;s3;s4;s5;s6;s10;s11;s12s14;s13s15;s2;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8140206 0.4270868 0.3857862 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= 8515 NPrTT= 43764 LenC2= 8050 LenP2D= 27614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -655.053213872818 -655.147608783964 -0.094394911146 -655.285235245546 -0.137626461582 -655.281269651642 0.003965593904 -655.287004565743 -0.005734914101 -655.287297030106 -0.000292464363 -655.287308296214 -0.000011266109 -655.287312778443 -0.000004482228 -655.287132091476 0.000180686967 -655.287132736801 -0.000000645325 -655.287132503092 0.000000233710 -655.287132870843 -0.000000367751 -655.287132881686 -0.000000010843 -655.287132882453 -0.000000000767 -655.287132882600 -0.000000000147 -655.287132882585 0.000000000015 -655.287132882630 -0.000000000046 -655.287132883 17 6.517648237323e+02 -3.771410708097e+03 1.338871918825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023925. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.46D-15 1.04D-09 XBig12= 3.62D+02 1.06D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.46D-15 1.04D-09 XBig12= 1.05D+02 1.90D+00. 93 vectors produced by pass 2 Test12= 8.46D-15 1.04D-09 XBig12= 5.91D-01 8.50D-02. 93 vectors produced by pass 3 Test12= 8.46D-15 1.04D-09 XBig12= 1.59D-04 1.02D-03. 63 vectors produced by pass 4 Test12= 8.46D-15 1.04D-09 XBig12= 2.78D-08 1.52D-05. 11 vectors produced by pass 5 Test12= 8.46D-15 1.04D-09 XBig12= 4.42D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 8.46D-15 1.04D-09 XBig12= 2.54D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.329 0.000 173.536 0.000 -10.536 128.946 339.280 0.000 382.093 0.000 -45.268 235.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2338.700S 2018-03-20T03:47:21.000+01:00 -9.93029 -9.91968 -9.90918 -9.90917 -9.90858 -9.90857 -9.90293 -9.90118 -9.90070 -9.90070 -9.90027 -9.90027 -9.90006 -9.90006 -9.89984 -9.89984 -9.89006 -0.81780 -0.76762 -0.74376 -0.71826 -0.66979 -0.66936 -0.66302 -0.65434 -0.61445 -0.57662 -0.53359 -0.53295 -0.52601 -0.51744 -0.46344 -0.46079 -0.45208 -0.43324 -0.40145 -0.39354 -0.39341 -0.38969 -0.38476 -0.38295 -0.36827 -0.35593 -0.34370 -0.33315 -0.33222 -0.32726 -0.31125 -0.30790 -0.29622 -0.29267 -0.28718 -0.27776 -0.22728 -0.22124 -0.21889 -0.21709 -0.18999 -0.03941 -0.03883 -0.03739 -0.01831 -0.00004 0.07814 0.09408 0.09744 0.10315 0.10616 0.11736 0.12166 0.12873 0.13191 0.13492 0.14162 0.14505 0.14744 0.15566 0.16406 0.16529 0.17571 0.17966 0.19274 0.19300 0.20833 0.21730 0.22438 0.22805 0.24663 0.25621 0.25823 0.26052 0.26052 0.26167 0.27567 0.29161 0.30403 0.30532 0.31389 0.31599 0.32681 0.33698 0.33701 0.34306 0.35200 0.35503 0.36108 0.36942 0.37295 0.37617 0.37876 0.38637 0.39473 0.39820 0.40320 0.40633 0.42445 0.42472 0.43702 0.44132 0.44952 0.45761 0.46172 0.47318 0.47996 0.48427 0.49828 0.50733 0.51496 0.53285 0.55499 0.56059 0.56670 0.57702 0.58239 0.60006 0.62678 0.63108 0.64174 0.64675 0.64757 0.66888 0.67987 0.69467 0.70039 0.71423 0.71585 0.75879 0.75932 0.81089 0.86480 0.88746 0.89145 0.91337 0.92625 0.93100 0.93380 0.96998 0.97277 1.01051 1.02487 1.04294 1.05527 1.08291 1.09923 1.10276 1.11678 1.12396 1.15515 1.15663 1.18791 1.20612 1.22413 1.23745 1.26892 1.29074 1.30006 1.35510 1.41548 1.48590 1.48622 1.62269 22.27301 22.38916 22.47597 22.54267 22.58023 22.58188 22.60007 22.61591 22.66394 22.69554 22.70155 22.70254 22.71404 22.72610 22.77728 22.80778 22.80833 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 31 C C C C C 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 -0.074174 -0.640299 0.351774 0.351772 0.373850 0.373852 -0.211557 -0.208736 -0.860207 -0.419977 -0.419976 -0.457960 -0.457960 -0.248923 -0.248923 -0.236650 -0.236650 0.243990 0.244257 0.243042 0.222853 0.227777 0.227777 0.246432 0.246432 0.238698 0.238698 0.221893 0.221893 0.223501 0.223501 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 15 16 17 C C C C C C C C C C C C C C C C C -0.074174 -0.396309 0.351774 0.351772 0.373850 0.373852 0.032700 0.034306 -0.181801 -0.173544 -0.173544 -0.219262 -0.219262 -0.027030 -0.027030 -0.013149 -0.013150 0.00000 8.53192935e-07 1.02726494e-01 1.46339442e-01 1.98328908e+02 -6.82809929e-05 1.73536262e+02 3.08151090e-05 -1.05355268e+01 1.28945882e+02 -9.3898 -6.9029 -0.0005 -0.0005 0.0003 7.3302 68.6906 135.9954 156.4096 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 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|A|A|A 68.6905 135.9949 156.4048 167.3870 234.0115 247.2428 267.5947 345.1448 347.0133 364.1736 401.6815 426.1018 429.8148 442.8567 498.8213 519.6228 545.2137 565.8662 585.0816 608.3645 615.7608 681.7575 684.2528 733.3341 748.3493 752.0582 764.7259 801.5345 801.8801 836.0284 844.0106 877.3356 883.7654 909.8559 921.2751 938.2564 939.5939 950.0187 980.0884 980.4674 1021.7493 1025.3125 1047.1542 1058.8623 1088.6825 1094.2696 1128.3165 1158.5453 1162.8466 1166.7035 1172.6741 1177.0054 1184.2325 1197.3769 1229.1018 1247.7446 1289.1912 1295.9191 1315.5712 1389.0275 1395.1820 1398.3143 1438.3643 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