Gaussian 09 GINC-KIMIK2132 CBGUSER 000033077 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.20419999999984 0 1 AuxInfo=1/0/N:23,21,22,19,20,13,14,16,17,6,7,8,9,10,11,18,15,12,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:41OOO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23128.inp" -scrdir="/scratch/" chk=000033077.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033077 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 16 16 16 14 14 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 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 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 8 9 15 18 12 5 6 7 10 8 24 25 9 26 27 28 29 30 31 12 32 12 13 14 16 33 17 34 16 17 35 36 19 20 21 37 22 38 23 39 23 40 41 1.4271 1.4271 1.3609 1.3849 1.222 1.3492 1.4663 1.4674 1.2866 1.5246 1.0962 1.0974 1.5248 1.0976 1.0958 1.0948 1.0969 1.0968 1.0947 1.4914 1.1043 1.4789 1.3826 1.3828 1.3949 1.0848 1.395 1.0861 1.3949 1.3949 1.0869 1.0866 1.383 1.3831 1.3949 1.086 1.3949 1.0857 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 15 5 5 6 4 4 4 4 8 8 24 4 4 4 9 9 26 1 1 1 6 6 28 1 1 1 7 7 30 5 5 12 12 12 13 3 3 10 11 11 16 11 11 17 2 2 16 13 13 15 14 14 15 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 6 7 7 10 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 32 32 13 14 14 10 11 11 16 33 33 17 34 34 16 17 17 15 35 35 15 36 36 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 110.6117 117.703 115.0683 116.2466 111.0201 112.3426 110.7915 110.1327 109.3924 109.0013 109.7436 107.7231 110.7603 109.2225 111.1354 109.6654 108.483 107.5086 110.411 107.7154 109.5312 109.8942 111.5987 107.5718 110.4489 109.545 107.6872 111.573 109.8859 107.5813 118.0726 126.4859 115.4409 119.1266 119.1092 121.7642 116.6462 123.2543 120.0981 119.1153 122.8634 118.0194 119.1216 121.9002 118.9782 120.0009 120.0047 119.9943 120.0094 118.3916 121.5826 119.9952 119.6866 120.3181 119.1489 119.128 121.7231 119.1422 122.2698 118.5707 119.1288 120.9381 119.9331 119.9957 120.0087 119.9948 120.0016 119.9958 120.0026 120.0085 119.9974 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 9 9 9 8 8 8 18 18 15 15 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 32 32 13 13 14 14 12 12 14 14 12 12 13 13 11 11 33 33 11 11 34 34 2 2 17 17 2 2 16 16 2 2 20 20 2 2 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 9 9 9 15 15 18 18 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 28 29 7 30 31 16 17 19 20 10 10 8 24 25 8 24 25 9 26 27 9 26 27 12 32 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 3 11 3 11 3 10 3 10 16 33 16 33 17 34 17 34 15 35 15 35 15 36 15 36 13 35 13 35 14 36 14 36 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 -60.3941 179.6044 62.8867 60.37 -62.9133 -179.6339 -45.005 134.9265 -44.9963 135.0242 -149.9986 77.7676 171.9313 51.2589 -66.9555 -53.4187 -174.0911 67.6945 -172.5714 66.5436 -51.9057 53.3574 -67.5276 174.0231 179.8159 0.1093 56.7602 175.4417 -65.3113 178.1017 -63.2168 56.0302 -64.1454 54.5361 173.7832 -56.66 65.438 -175.3249 63.9623 -173.9397 -54.7026 -178.8882 -56.7902 62.4469 -89.7192 89.8483 90.0196 -90.4129 179.5381 0.0004 -0.453 -179.9907 -179.9873 0.5265 0.0036 -179.4826 179.9872 0.0051 -0.0037 -179.9858 -0.0052 -178.5506 179.506 0.9606 0.0054 -179.9573 179.988 0.0253 179.9385 -1.5637 0.007 178.5048 -179.9385 0.0239 -0.007 179.9554 -179.9592 -1.4932 0.0197 178.4858 179.9725 -0.0471 -0.0065 179.974 -0.023 179.6539 -178.5461 1.1308 -0.0035 -179.9883 -179.9842 0.031 0.0134 179.9254 -179.6635 0.2484 -0.0001 -179.912 179.9848 0.0728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12268 LenP2D= 38259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.37D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00363 0.00577 0.00792 0.01196 0.01661 0.01751 0.01853 0.01975 0.02143 0.02155 0.02156 0.02158 0.02158 0.02158 0.02167 0.02183 0.02189 0.02208 0.02225 0.02234 0.02235 0.02253 0.02269 0.02279 0.02334 0.02624 0.02989 0.03379 0.04033 0.04329 0.05010 0.05110 0.05222 0.05649 0.05818 0.06276 0.06335 0.08958 0.09072 0.09270 0.09443 0.10960 0.11631 0.11725 0.13273 0.15310 0.15955 0.15968 0.15996 0.15999 0.16000 0.16001 0.16010 0.16028 0.16302 0.16558 0.17161 0.21147 0.21949 0.22004 0.22036 0.22138 0.22820 0.23500 0.23993 0.24535 0.24734 0.24890 0.25038 0.26567 0.28654 0.29840 0.31095 0.32779 0.33141 0.33678 0.33968 0.33999 0.34038 0.34109 0.34197 0.34241 0.34312 0.34365 0.34799 0.34947 0.35217 0.35247 0.35263 0.35268 0.35285 0.35288 0.35319 0.35368 0.36238 0.38319 0.40202 0.41057 0.42448 0.42506 0.43065 0.43570 0.46337 0.46466 0.46526 0.46751 0.47671 0.47739 0.48146 0.48358 0.49671 0.53929 0.55776 0.61359 0.74858 0.90559 RFO step: Lambda=-8.69189257D-09. 1 2 3 0.00169211 0.00000165 0.00000000 0.00000070 0.00000004 0.00000004 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D98 D99 D100 2.78346 2.77367 2.66815 2.68398 2.42521 2.57616 2.79524 2.80562 2.50900 2.90468 2.08356 2.09938 2.91674 2.09980 2.08678 2.08166 2.10001 2.10028 2.08226 2.80099 2.08342 2.83726 2.68790 2.69347 2.66341 2.06309 2.65084 2.06874 2.67457 2.67448 2.06775 2.06722 2.67279 2.66694 2.66974 2.06843 2.66901 2.06741 2.67392 2.07046 2.67363 2.07011 2.06942 1.90806 2.12453 2.00237 2.17670 2.02646 2.12330 1.92423 1.87878 1.91778 1.94169 1.90756 1.89338 1.91707 1.91909 1.91482 1.93034 1.89255 1.88956 1.92869 1.84685 1.91560 1.93349 1.92432 1.91344 1.95605 1.91554 1.84698 1.91050 1.92365 1.91001 2.17307 2.16500 1.94511 2.18120 2.03619 2.06574 2.01517 2.08737 2.18064 2.11146 2.07729 2.09441 2.11612 2.05550 2.11157 2.16068 2.01405 2.10635 2.08355 2.09836 2.10113 2.08312 2.12451 2.07555 2.13732 2.02606 2.11584 2.07509 2.10041 2.10757 2.08082 2.07782 2.12453 2.10541 2.08195 2.09576 2.10127 2.08566 2.09626 2.08786 2.09715 2.09816 -1.07930 3.10989 1.04664 1.06108 -1.06555 -3.12479 -0.44930 2.76178 -0.77852 2.45764 2.87368 0.16327 2.66841 0.54753 -1.51118 -0.86577 -2.98665 1.23782 -2.74719 1.40784 -0.66846 0.83089 -1.29727 2.90962 3.08984 -0.04856 0.96766 3.00878 -1.15314 3.05073 -1.19134 0.92993 -1.14205 0.89907 3.02034 -0.91449 1.21502 -2.96656 1.20695 -2.94673 -0.84513 -3.00683 -0.87732 1.22428 -3.13129 0.01502 0.00746 -3.12941 -3.11130 0.02539 0.01864 -3.12786 3.13404 -0.00004 0.00428 -3.12980 -3.13589 0.00585 -0.00515 3.13659 0.00130 -3.12221 3.13531 0.01180 0.00039 3.13836 -3.14135 -0.00338 -3.07482 0.04867 -0.00623 3.11726 3.07983 -0.05824 0.00539 -3.13269 -3.05519 0.07015 -0.01294 3.11240 3.05751 -0.07916 0.00923 -3.12744 0.00622 3.13635 -3.11905 0.01108 0.00129 -3.14131 3.13782 -0.00478 0.00400 3.13840 -3.12603 0.00837 -0.00782 3.14097 3.13478 0.00039 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00008 -0.00012 -0.00009 -0.00006 -0.00007 -0.00039 -0.00039 -0.00046 0.00012 0.00068 0.00068 0.00069 0.00010 0.00010 0.00011 -0.00084 -0.00089 -0.00090 -0.00020 -0.00026 -0.00026 0.00022 -0.00005 0.00002 0.00003 0.00002 0.00007 0.00008 0.00007 -0.00003 -0.00003 -0.00004 0.00018 0.00023 0.00017 0.00026 0.00030 0.00024 0.00022 0.00026 0.00020 -0.00082 -0.00078 -0.00059 -0.00054 -0.00110 -0.00115 -0.00093 -0.00098 0.00024 0.00027 0.00006 0.00010 -0.00016 -0.00011 0.00000 0.00005 -0.00006 -0.00009 -0.00009 -0.00013 -0.00007 -0.00003 -0.00011 -0.00008 -0.00002 0.00001 -0.00001 0.00002 0.00008 0.00004 0.00007 0.00004 0.00001 0.00005 0.00001 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 2.78344 2.77364 2.66819 2.68402 2.42521 2.57629 2.79519 2.80556 2.50899 2.90467 2.08357 2.09939 2.91677 2.09981 2.08680 2.08166 2.10001 2.10029 2.08226 2.80107 2.08340 2.83722 2.68792 2.69345 2.66340 2.06309 2.65085 2.06874 2.67458 2.67447 2.06776 2.06722 2.67278 2.66692 2.66974 2.06843 2.66903 2.06741 2.67393 2.07045 2.67362 2.07010 2.06942 1.90805 2.12442 2.00224 2.17655 2.02652 2.12325 1.92425 1.87883 1.91783 1.94165 1.90755 1.89333 1.91711 1.91912 1.91480 1.93035 1.89249 1.88956 1.92869 1.84687 1.91562 1.93348 1.92431 1.91345 1.95610 1.91554 1.84699 1.91051 1.92361 1.90998 2.17303 2.16509 1.94507 2.18117 2.03619 2.06577 2.01514 2.08737 2.18067 2.11144 2.07729 2.09443 2.11611 2.05551 2.11156 2.16064 2.01407 2.10637 2.08355 2.09837 2.10112 2.08311 2.12451 2.07556 2.13724 2.02612 2.11585 2.07509 2.10040 2.10758 2.08082 2.07783 2.12452 2.10540 2.08197 2.09575 2.10126 2.08566 2.09626 2.08786 2.09714 2.09816 -1.07933 3.10986 1.04660 1.06100 -1.06567 -3.12488 -0.44936 2.76171 -0.77891 2.45725 2.87322 0.16339 2.66909 0.54822 -1.51049 -0.86567 -2.98654 1.23794 -2.74802 1.40695 -0.66935 0.83069 -1.29753 2.90936 3.09006 -0.04861 0.96768 3.00881 -1.15312 3.05080 -1.19126 0.93000 -1.14208 0.89904 3.02030 -0.91430 1.21525 -2.96639 1.20720 -2.94643 -0.84489 -3.00661 -0.87706 1.22448 -3.13212 0.01425 0.00687 -3.12995 -3.11240 0.02424 0.01772 -3.12883 3.13428 0.00023 0.00434 -3.12970 -3.13605 0.00573 -0.00515 3.13664 0.00125 -3.12230 3.13522 0.01167 0.00033 3.13833 -3.14147 -0.00346 -3.07484 0.04868 -0.00624 3.11728 3.07991 -0.05820 0.00546 -3.13265 -3.05518 0.07020 -0.01293 3.11245 3.05748 -0.07917 0.00921 -3.12744 0.00622 3.13635 -3.11909 0.01105 0.00131 -3.14129 3.13782 -0.00478 0.00401 3.13840 -3.12604 0.00835 -0.00783 3.14097 3.13478 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000004 0.007136 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396684e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 8 9 15 18 12 5 6 7 10 8 24 25 9 26 27 28 29 30 31 12 32 12 13 14 16 33 17 34 16 17 35 36 19 20 21 37 22 38 23 39 23 40 41 1.4729 1.4678 1.4119 1.4203 1.2834 1.3632 1.4792 1.4847 1.3277 1.5371 1.1026 1.1109 1.5435 1.1112 1.1043 1.1016 1.1113 1.1114 1.1019 1.4822 1.1025 1.5014 1.4224 1.4253 1.4094 1.0917 1.4028 1.0947 1.4153 1.4153 1.0942 1.0939 1.4144 1.4113 1.4128 1.0946 1.4124 1.094 1.415 1.0956 1.4148 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 15 5 5 6 4 4 4 4 8 8 24 4 4 4 9 9 26 1 1 1 6 6 28 1 1 1 7 7 30 5 5 12 12 12 13 3 3 10 11 11 16 11 11 17 2 2 16 13 13 15 14 14 15 2 2 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 6 7 7 10 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 32 32 13 14 14 10 11 11 16 33 33 17 34 34 16 17 17 15 35 35 15 36 36 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 109.3239 121.7265 114.7274 124.7155 116.1077 121.6562 110.2505 107.6463 109.8809 111.2504 109.2953 108.4828 109.8398 109.9555 109.7108 110.6003 108.4351 108.264 110.5057 105.8169 109.7561 110.7807 110.2556 109.6323 112.0732 109.7523 105.8242 109.4634 110.2171 109.4355 124.5078 124.0456 111.4464 124.9737 116.6648 118.3582 115.4605 119.5976 124.9413 120.9778 119.02 120.0009 121.2448 117.7714 120.9838 123.798 115.3963 120.6849 119.3788 120.2272 120.3858 119.3541 121.7253 118.9202 122.4594 116.0845 121.2289 118.8939 120.3445 120.755 119.2224 119.0502 121.7268 120.6312 119.2872 120.0784 120.3939 119.4994 120.1067 119.6253 120.1578 120.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D98 D99 9 9 9 8 8 8 18 18 15 15 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 32 32 13 13 14 14 12 12 14 14 12 12 13 13 11 11 33 33 11 11 34 34 2 2 17 17 2 2 16 16 2 2 20 20 2 2 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 9 9 9 15 15 18 18 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 28 29 7 30 31 16 17 19 20 10 10 8 24 25 8 24 25 9 26 27 9 26 27 12 32 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 3 11 3 11 3 10 3 10 16 33 16 33 17 34 17 34 15 35 15 35 15 36 15 36 13 35 13 35 14 36 14 36 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 -61.8396 178.1836 59.9681 60.7951 -61.0517 -179.0371 -25.743 158.2386 -44.6059 140.8126 164.6498 9.3546 152.8889 31.3714 -86.5844 -49.6047 -171.1222 70.922 -157.4022 80.6635 -38.2998 47.6065 -74.3278 166.7089 177.0348 -2.7825 55.443 172.3906 -66.0698 174.7938 -68.2586 53.2811 -65.4347 51.5129 173.0525 -52.3963 69.6157 -169.9714 69.1529 -168.8351 -48.4222 -172.2787 -50.2667 70.1463 -179.41 0.8607 0.4274 -179.3019 -178.2642 1.4548 1.0681 -179.213 179.5672 -0.0025 0.2454 -179.3244 -179.6735 0.335 -0.2953 179.7132 0.0747 -178.8894 179.6403 0.6762 0.0226 179.815 -179.9863 -0.1938 -176.174 2.7884 -0.3568 178.6056 176.4614 -3.3368 0.3086 -179.4896 -175.0494 4.0192 -0.7415 178.3271 175.1822 -4.5353 0.5287 -179.1889 0.3565 179.6996 -178.7082 0.6349 0.0741 -179.9835 179.7838 -0.2738 0.2295 179.8173 -179.1084 0.4795 -0.4481 179.9643 179.6099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,19,20,13,14,16,17,6,7,8,9,10,11,18,15,12,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:41OOO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.120339 0.000000 7.090558 6.357672 0.000000 2.850205 7.974605 4.251317 0.000000 4.152897 6.989889 3.076526 1.349226 0.000000 2.424538 9.136251 5.173460 1.466335 2.376352 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-10.4104 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 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,19,20,13,14,16,17,6,7,8,9,10,11,18,15,12,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:41OOO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.610763 0.000000 7.386483 6.395498 0.000000 2.869957 7.990739 4.687492 0.000000 4.228546 6.751958 3.582936 1.363247 0.000000 2.473541 8.208604 5.948807 1.479176 2.394452 0.000000 2.497858 9.272306 5.026537 1.484670 2.523490 2.514962 0.000000 1.472945 9.530015 7.142975 2.474778 3.668194 1.537089 2.909456 0.000000 1.467763 10.435449 6.446114 2.478307 3.758081 2.888665 1.543470 2.398894 0.000000 5.113058 6.773433 2.340836 2.349702 1.327707 3.631372 2.913284 4.808356 4.327910 0.000000 7.322544 4.243800 2.409283 4.459920 3.097371 5.265788 5.443842 6.625566 6.776764 2.645823 0.000000 6.565129 5.739456 1.283368 3.739025 2.487881 4.869757 4.392368 6.139334 5.799746 1.482220 1.501411 0.000000 6.978422 3.758356 3.729562 4.256298 2.993702 4.678843 5.514657 6.050217 6.702107 3.166173 1.422377 2.593379 0.000000 8.733204 3.683813 2.779490 5.865250 4.505203 6.688430 6.772875 8.046924 8.130926 3.890198 1.425323 2.491288 2.445528 0.000000 9.393936 1.411922 5.044914 6.694035 5.416175 7.043782 7.929134 8.391614 9.130262 5.371254 2.835887 4.334549 2.438606 2.432519 0.000000 8.116875 2.493967 4.872814 5.523450 4.335323 5.723440 6.851219 7.054151 7.969886 4.574150 2.464404 3.872673 1.409415 2.825191 1.415323 0.000000 9.671790 2.389671 4.181936 6.843989 5.491788 7.462839 7.900765 8.832898 9.206380 5.101054 2.464435 3.800942 2.829025 1.402765 1.415272 2.459783 0.000000 10.842580 1.420303 7.486436 8.414454 7.291661 8.419149 9.794061 9.633821 10.819306 7.536692 5.193015 6.685177 4.391207 4.883317 2.473839 2.993760 3.689507 0.000000 10.464116 2.484760 7.688782 8.172022 7.147886 8.124618 9.587292 9.184248 10.463090 7.511675 5.389049 6.806077 4.470411 5.282941 3.059921 3.199674 4.273512 1.414379 0.000000 11.803166 2.402431 8.647620 9.469321 8.386154 9.346986 10.861396 10.572454 11.887024 8.681403 6.361741 7.851945 5.524989 6.022827 3.627048 4.121391 4.779582 1.411282 2.462105 0.000000 11.100408 3.754361 9.012164 9.039736 8.141593 8.809899 10.493024 9.738545 11.236925 8.648894 6.691637 8.070415 5.656510 6.677994 4.438289 4.421857 5.682566 2.434621 1.412766 2.828907 0.000000 12.366492 3.702379 9.839245 10.223459 9.243928 9.945143 11.664407 11.052997 12.568428 9.678269 7.494232 8.966470 6.519516 7.274924 4.846069 5.127059 6.070896 2.435726 2.834220 1.412380 2.446040 0.000000 12.037725 4.233311 10.006442 10.029395 9.136874 9.698100 11.496927 10.663842 12.267666 9.667404 7.641274 9.067436 6.579678 7.561061 5.178197 5.255060 6.454208 2.817210 2.456649 2.453275 1.414978 1.414823 0.000000 3.434918 7.389329 5.993730 2.095808 2.469290 1.102573 3.425521 2.192446 3.852703 3.796981 4.884931 4.798265 4.054750 6.274821 6.305089 4.932353 6.882382 7.482258 7.124216 8.399077 7.749017 8.931781 8.634085 0.000000 2.767160 8.435399 6.251674 2.130682 2.891707 1.110944 2.874028 2.173790 3.360257 4.017162 5.589952 5.207384 5.003919 6.981869 7.307243 6.002613 7.735503 8.678962 8.535964 9.491393 9.226203 10.115070 9.992372 1.796245 0.000000 2.846961 9.555823 5.221202 2.136585 2.989624 2.903443 1.111165 3.437761 2.196327 3.260699 5.738077 4.665455 5.848835 7.029083 8.225051 7.174692 8.166703 10.137385 10.067505 11.123220 11.001690 11.972430 11.918243 3.882302 2.827805 0.000000 3.427239 9.307758 4.437648 2.128283 2.728231 3.438446 1.104278 3.845255 2.163263 2.639651 5.264961 4.027853 5.591394 6.490139 7.921889 6.978545 7.716781 9.933669 9.729291 11.075871 10.717214 11.948027 11.786350 4.200170 3.887905 1.795331 0.000000 2.065797 9.942891 8.076757 3.431176 4.531443 2.185766 3.904052 1.101569 3.328482 5.740816 7.371749 7.018507 6.644495 8.787033 8.896739 7.512667 9.468230 9.925625 9.466451 10.759796 9.893200 11.133445 10.724069 2.598088 2.466396 4.259574 4.895844 0.000000 2.123926 9.505575 7.209959 2.786117 3.851730 2.186394 3.288907 1.111276 2.647843 4.947421 6.665968 6.215774 6.095936 8.055262 8.377486 7.066449 8.818717 9.556692 8.964538 10.572319 9.478800 11.005898 10.497193 2.500183 3.097704 4.074782 4.000603 1.808582 0.000000 2.119481 10.435354 6.533370 2.806096 3.955823 3.297661 2.181914 2.655417 1.111422 4.497104 6.835296 5.896663 6.764580 8.157776 9.138915 8.002869 9.212881 10.773634 10.293719 11.910083 11.035624 12.550454 12.146399 4.055643 4.034555 3.103306 2.431736 3.634211 2.416199 0.000000 2.061677 11.388562 6.990360 3.429184 4.648599 3.873104 2.184472 3.330231 1.101886 5.034050 7.595611 6.495560 7.635093 8.910237 10.059799 8.939331 10.051845 11.830372 11.515442 12.893310 12.316462 13.608554 13.340637 4.891512 4.157263 2.466530 2.568950 4.114767 3.634704 1.806767 0.000000 5.071659 7.767961 2.440650 2.672304 2.148795 4.100909 2.627840 5.079027 4.051209 1.102496 3.553853 2.146499 4.242739 4.634622 6.358753 5.644698 5.941961 8.589378 8.572428 9.739868 9.722517 10.761788 10.757712 4.505041 4.442860 2.900414 2.026980 6.076802 5.237663 4.258841 4.555136 0.000000 5.969848 4.656999 4.093010 3.358795 2.243918 3.620637 4.720724 4.989511 5.812250 2.844184 2.172945 2.826077 1.091742 3.433793 3.430388 2.171891 3.920722 5.080648 5.001521 6.150985 6.022916 7.004005 6.951246 2.964453 3.981646 5.086867 4.957047 5.556034 5.077599 5.909516 6.783690 3.942494 0.000000 9.171306 4.566390 2.381630 6.315247 4.992653 7.303043 7.025814 8.628539 8.423344 4.117877 2.164265 2.635745 3.427410 1.094728 3.434253 3.919640 2.178822 5.836219 6.259420 6.945586 7.664486 8.231666 8.550529 7.015369 7.590666 7.245204 6.594791 9.441076 8.636321 8.448047 9.108947 4.634688 4.323827 0.000000 8.137314 2.764213 5.852424 5.773499 4.746938 5.695650 7.189346 6.950879 8.178367 5.242199 3.454766 4.765216 2.176355 3.919258 2.183373 1.094209 3.451230 2.735445 2.780657 3.709696 3.769210 4.497989 4.525996 4.777984 5.948488 7.521217 7.456531 7.262490 6.967593 8.215302 9.191256 6.340628 2.506184 5.013681 0.000000 10.738596 2.570380 4.834924 7.896972 6.538701 8.550367 8.904640 9.919439 10.230586 6.054832 3.464424 4.677032 3.922655 2.185925 2.167271 3.440865 1.093925 3.937025 4.656238 4.886796 6.034625 6.213391 6.705283 7.976157 8.810402 9.151645 8.661884 10.561832 9.891466 10.223229 11.050911 6.820312 5.014358 2.541579 4.341242 0.000000 9.868828 2.742420 6.991610 7.532989 6.503931 7.608887 8.912252 8.624921 9.765572 6.817004 4.786088 6.125793 3.958096 4.745614 2.862805 2.897035 3.915098 2.182378 1.094567 3.451436 2.185293 3.928590 3.451334 6.641829 8.130203 9.471819 8.977936 9.002115 8.321286 9.520961 10.813645 7.846901 4.490114 5.690765 2.699802 4.397523 0.000000 12.227541 2.588270 8.724271 9.833724 8.709280 9.755956 11.175960 11.061776 12.288499 8.915113 6.539715 8.012409 5.830856 6.082926 3.835639 4.483070 4.816458 2.165191 3.442465 1.094027 3.922621 2.194730 3.454770 8.870607 9.801558 11.342841 11.381052 11.260080 11.147810 12.388924 13.255552 9.941371 6.518649 6.932726 4.213850 4.798801 4.339446 0.000000 11.018622 4.647202 9.380396 9.110988 8.310828 8.845259 10.556235 9.627914 11.173254 8.883220 7.123327 8.413012 6.073146 7.217133 5.149455 4.985863 6.341388 3.426572 2.170422 3.924499 1.095638 3.440552 2.180954 7.770148 9.360471 11.152845 10.778931 9.766463 9.260535 10.880891 12.266436 9.935836 6.325367 8.189294 4.325285 6.746388 2.508530 5.018142 0.000000 13.194292 4.572190 10.754816 11.110650 10.151737 10.769236 12.548417 11.880922 13.456051 10.600845 8.422753 9.892749 7.450973 8.177637 5.764751 6.065930 6.951221 3.427601 3.929662 2.172224 3.440627 1.095453 2.180964 9.764620 10.865340 12.802694 12.871597 11.899895 11.885121 13.483225 14.487194 11.682867 7.916386 9.114711 5.420208 7.029470 5.023987 2.527220 4.348848 0.000000 12.641565 5.327981 11.024629 10.790848 9.977119 10.360319 12.269748 11.230233 12.952435 10.582286 8.653497 10.054052 7.543555 8.625761 6.256242 6.256843 7.539267 3.912300 3.447514 3.445370 2.181353 2.181832 1.095090 9.275772 10.661041 12.711734 12.602914 11.211107 11.036060 12.807646 14.036412 11.675244 7.832493 9.621414 5.460835 7.790764 4.355532 4.363617 2.514263 2.515424 0.000000 0.4146471 0.0963820 0.0803892 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11949 LenP2D= 37100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.84D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.10635144766 -1030.19896542213 -0.092613974475 -1030.22909839627 -0.030132974142 -1029.61396740528 0.615130990995 -1030.38753431123 -0.773566905948 -1030.41866014414 -0.031125832916 -1030.42805663155 -0.009396487411 -1030.42892625362 -0.000869622071 -1030.42900099468 -0.000074741060 -1030.42901629149 -0.000015296805 -1030.42867732541 0.000338966073 -1030.42867734280 -0.000000017390 -1030.42867796421 -0.000000621401 -1030.42867858035 -0.000000616139 -1030.42867864811 -0.000000067767 -1030.42867864987 -0.000000001757 -1030.42867865039 -0.000000000518 -1030.42867865047 -0.000000000085 -1030.42867865045 0.000000000018 -1030.42867865 19 1.027284430449e+03 -5.913982779561e+03 2.100749900962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 4160749568 MDV= 3529981629 LenX= 3529981629 LenY= 3529910432 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.41570387e-01 -1.20571561e+00 -6.96080240e-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 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 6 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 1 1 1 1 -0.009198925 -0.031686531 0.002679941 0.029124873 0.020773860 -0.012656690 -0.016583935 0.063004345 0.023601242 -0.059906658 -0.036557639 -0.024129641 0.018330402 0.026306881 0.029510476 0.002336181 0.004380079 0.009073235 0.002837950 0.001400440 -0.011324716 -0.003602621 0.009036703 0.009523427 0.009470107 -0.000077807 -0.008612869 0.027546691 0.012388947 -0.019193184 -0.039082114 0.005872310 0.003007219 0.014054119 -0.037803165 -0.011828582 0.015397539 -0.019351483 -0.009821663 0.022263657 0.013632743 0.002919773 -0.017653848 0.001136261 0.002937220 -0.011405272 -0.014349957 -0.008007265 0.006072366 0.016573690 0.004177713 -0.002387842 0.000140922 -0.002494056 -0.006588690 -0.005667430 0.023060130 0.011772216 -0.001631367 -0.016817464 -0.002496847 -0.002660857 0.008421713 0.007040916 -0.005445571 -0.004325704 0.004405588 -0.014542564 0.003972453 0.000748692 0.005672457 0.001389510 0.002371182 -0.007994274 0.009406423 0.005824469 -0.010267857 0.005766809 0.003192764 0.004347443 -0.003705625 -0.001770458 -0.003985772 0.003744007 -0.003253721 0.009361127 -0.005265187 -0.002286975 0.009389608 -0.006053854 0.001365532 -0.006284004 -0.000516892 -0.005778265 -0.003907821 0.000324727 -0.006880621 -0.001572354 0.000077353 -0.006138312 0.003436297 0.001736248 0.005604746 -0.004218294 -0.000519482 0.006120823 0.001358570 0.000766866 -0.004197170 0.005603749 0.000319745 -0.000104288 0.004586249 -0.004767652 -0.002009775 -0.001528857 0.005704371 0.003681586 -0.002964312 -0.003966193 0.001763933 -0.005904765 0.001886118 0.063004345 0.014276035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.49043365919 -1030.49045406684 -0.000020407653 -1030.49045405858 0.000000008264 -1030.49045413923 -0.000000080649 -1030.49045416715 -0.000000027924 -1030.49045417925 -0.000000012098 -1030.49045417984 -0.000000000592 -1030.49045417990 -0.000000000055 -1030.49045417986 0.000000000035 -1030.49045418 9 1.025497131394e+03 -5.818588481274e+03 2.054353702981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 4160749568 MDV= 3529981629 LenX= 3529981629 LenY= 3529910432 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807636 -18.783224 -18.735216 -14.075165 -14.055547 -9.978089 -9.974891 -9.973996 -9.967305 -9.963835 -9.957952 -9.952785 -9.933765 -9.917691 -9.916710 -9.916058 -9.913523 -9.912304 -9.911951 -9.910157 -9.908283 -9.906896 -9.906051 -0.988427 -0.965914 -0.946259 -0.926991 -0.795879 -0.789273 -0.775453 -0.732720 -0.704017 -0.687119 -0.680725 -0.677243 -0.662254 -0.621941 -0.601197 -0.580616 -0.563346 -0.553329 -0.539792 -0.526479 -0.507479 -0.495239 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22.783823 31.398519 31.538115 41.496539 41.568010 41.570985 29.115303 29.118257 29.117549 22.047985 22.046403 15.955940 15.956925 15.957055 15.958508 15.958436 15.957166 15.957145 15.953086 15.956194 15.956192 15.954735 15.954670 15.956289 15.953940 15.954019 15.953943 15.953858 15.954477 2.554770 2.153284 2.297647 2.572231 1.936018 1.558023 1.563659 1.505654 1.735407 1.608025 1.635765 1.763496 1.764513 1.589137 1.790260 1.690196 1.467998 1.539279 1.631179 1.473883 1.476008 1.290824 1.322977 1.435474 1.353802 1.225935 1.196863 1.451310 1.403120 1.394060 1.411402 1.478563 1.319851 1.301089 1.187838 1.224659 1.266588 1.337674 1.557976 1.432998 1.560173 1.621968 1.276681 1.562451 1.503356 1.498741 1.527901 1.522945 1.623295 1.708017 2.002119 1.905470 1.146338 1.695619 1.639658 1.464342 1.848593 1.712437 2.380953 2.006895 1.401165 1.517557 1.459874 1.655568 2.065575 1.881093 2.150709 1.266028 1.283937 1.693869 1.510357 1.693013 1.465335 1.562703 1.607969 1.516612 1.526226 1.515483 1.242625 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2.692975 2.856686 3.007269 2.770311 2.917372 2.739709 2.747406 2.806371 2.784157 2.748920 2.820532 2.817960 2.575929 2.715720 2.814896 2.687095 2.835289 2.780650 2.805155 2.724359 3.231695 3.168500 2.892162 2.852322 2.904720 3.030499 3.966710 5.185419 5.128117 5.490935 57.410213 57.410296 57.407657 57.413575 57.405923 57.412122 57.406205 57.379606 57.399291 57.406278 57.388450 57.392885 57.399071 57.395441 57.384955 57.399730 57.381614 57.382653 80.096076 80.045636 105.847795 105.843505 105.840385 1.025497131394D+03 PT7331.600S Tue May 2 22:55:16 2017 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 32 33 34 35 36 37 38 39 40 41 O O O N N C 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 H H H H -0.223614 -0.272361 -0.169255 -0.110233 0.040159 -0.359969 -0.369257 -0.322222 -0.316270 -0.338219 0.336146 0.027847 -0.321615 -0.353946 0.309556 -0.385569 -0.377586 0.339151 -0.370398 -0.383161 -0.211044 -0.196775 -0.251719 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1.13328 1.14322 1.16020 1.16287 1.17555 1.20871 1.22550 1.24151 1.26136 1.29376 1.34521 1.35854 1.41774 1.45813 1.47485 1.49463 1.53667 1.66562 1.70553 1.80297 22.26644 22.29807 22.43646 22.47980 22.51035 22.51421 22.54828 22.56612 22.57124 22.57907 22.61864 22.62105 22.64504 22.65513 22.68922 22.72688 22.75872 22.78382 31.39852 31.53812 41.49654 41.56801 41.57099 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 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0.51544 0.25372 0.51538 0.25372 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 32 33 34 35 36 37 38 39 40 41 O O O N N C 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 H H H H -0.245193 -0.301672 -0.253872 -0.114808 0.018242 -0.336811 -0.343673 -0.299990 -0.310534 -0.361744 0.276530 0.070610 -0.307638 -0.333558 0.331768 -0.373220 -0.394713 0.349088 -0.363395 -0.384027 -0.204129 -0.193878 -0.249559 0.237000 0.230031 0.242384 0.227398 0.226556 0.202199 0.200868 0.229705 0.223644 0.285944 0.282084 0.262614 0.257701 0.268469 0.258656 0.229180 0.230843 0.230897 0.00000 -6.03418944e-01 -1.84897564e+00 7.49658234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5337 -4.6996 1.9054 5.2981 -116.5775 -142.2544 -132.6619 -6.2602 -1.1745 0.5996 13.9204 -11.7565 -2.1640 -6.2602 -1.1745 0.5996 6.9325 -26.9061 59.4987 76.2720 19.3040 3.3228 12.3574 -10.2926 43.4490 -16.0076 -12885.9977 -2833.3841 -871.5529 -971.3347 -859.0601 172.7229 478.4679 -700.5344 428.8222 -2721.8077 -2294.4295 -609.9097 39.4551 -279.8339 -13.6562 0 -1030.4904542 4.149E-9 1.014E-5 10.3495086,-8.7406407,-1.6088679,-4.6543267,-0.8732309,0.445817 C01 [X(C18H18N2O3)] -0.6034189 -1.8489756 0.7496582 @ 0.000001709 -0.000001644 0.000004834 0.000008567 0.000008823 -0.000004220 -0.000003492 -0.000003772 -0.000000362 -0.000058594 -0.000014029 0.000037175 0.000047503 0.000018938 -0.000026571 0.000008524 0.000016088 -0.000002612 0.000016773 -0.000001477 -0.000003019 -0.000008330 -0.000001844 -0.000003431 -0.000000062 -0.000014887 -0.000001579 -0.000027188 -0.000026959 0.000004845 -0.000003891 0.000007386 -0.000000990 0.000016911 0.000013624 0.000009648 -0.000000594 -0.000005506 0.000002685 -0.000009431 -0.000000206 -0.000002679 -0.000011976 0.000007003 0.000001773 -0.000000774 -0.000002630 -0.000002858 0.000003947 0.000000481 0.000001727 0.000004438 -0.000008290 -0.000002566 0.000000089 0.000004376 -0.000001084 -0.000004353 0.000004194 -0.000004620 -0.000001175 0.000002188 -0.000000175 0.000004109 -0.000000938 -0.000001685 0.000003753 -0.000001497 -0.000005530 0.000000565 -0.000005005 0.000001238 0.000002996 -0.000005795 -0.000004045 -0.000002007 0.000001860 -0.000003190 -0.000002175 0.000000956 0.000006850 0.000002925 -0.000002525 -0.000000319 0.000003639 -0.000000592 0.000002396 -0.000000348 0.000000193 0.000006670 0.000000047 -0.000000819 0.000003043 0.000004413 0.000005428 0.000002505 -0.000001899 -0.000000661 0.000000215 -0.000000979 0.000002421 0.000002585 0.000001356 -0.000000037 0.000000180 -0.000001000 0.000001995 -0.000000437 -0.000000723 0.000000156 -0.000001777 0.000000487 0.000002352 -0.000004022 0.000002260 -0.000001260 -0.000002006 0.000001515 0.000002077 -0.000005160 0.000002469 -0.000000165 -0.000003434 292.20419999999984 AuxInfo=1/0/N:23,21,22,19,20,13,14,16,17,6,7,8,9,10,11,18,15,12,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:41OOO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033077 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,21,22,19,20,13,14,16,17,6,7,8,9,10,11,18,15,12,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:41OOO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25011.inp" -scrdir="/scratch/" chk=000033077-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033077 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 16 16 16 14 14 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 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 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 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| 0.000179 0.000050 0.078339 0.027095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.454219e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.2471588795 266 624 266 82 82 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 41 41 41 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 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,19,20,13,14,16,17,6,7,8,9,10,11,18,15,12,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:41OOO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.610764 0.000000 7.386483 6.395498 0.000000 2.869958 7.990739 4.687492 0.000000 4.228547 6.751958 3.582935 1.363247 0.000000 2.473541 8.208605 5.948807 1.479177 2.394453 0.000000 2.497858 9.272306 5.026537 1.484671 2.523491 2.514962 0.000000 1.472945 9.530015 7.142975 2.474778 3.668194 1.537089 2.909455 0.000000 1.467763 10.435449 6.446115 2.478308 3.758082 2.888665 1.543469 2.398894 0.000000 5.113058 6.773433 2.340836 2.349701 1.327707 3.631371 2.913283 4.808355 4.327909 0.000000 7.322544 4.243800 2.409283 4.459920 3.097371 5.265788 5.443842 6.625566 6.776765 2.645823 0.000000 6.565130 5.739456 1.283368 3.739025 2.487881 4.869758 4.392368 6.139334 5.799747 1.482221 1.501411 0.000000 6.978422 3.758357 3.729562 4.256297 2.993701 4.678843 5.514657 6.050217 6.702107 3.166172 1.422376 2.593379 0.000000 8.733204 3.683812 2.779490 5.865249 4.505202 6.688431 6.772876 8.046924 8.130927 3.890199 1.425322 2.491288 2.445527 0.000000 9.393936 1.411922 5.044913 6.694034 5.416175 7.043782 7.929134 8.391614 9.130263 5.371254 2.835886 4.334549 2.438606 2.432518 0.000000 8.116876 2.493967 4.872814 5.523450 4.335323 5.723441 6.851219 7.054151 7.969887 4.574151 2.464404 3.872673 1.409416 2.825191 1.415323 0.000000 9.671790 2.389671 4.181935 6.843989 5.491787 7.462839 7.900765 8.832897 9.206380 5.101054 2.464435 3.800942 2.829025 1.402764 1.415272 2.459782 0.000000 10.842580 1.420303 7.486436 8.414454 7.291661 8.419150 9.794061 9.633821 10.819307 7.536692 5.193015 6.685178 4.391208 4.883317 2.473839 2.993760 3.689507 0.000000 10.464115 2.484760 7.688781 8.172021 7.147886 8.124618 9.587292 9.184247 10.463090 7.511675 5.389048 6.806077 4.470411 5.282940 3.059921 3.199674 4.273511 1.414380 0.000000 11.803166 2.402431 8.647620 9.469321 8.386154 9.346987 10.861396 10.572454 11.887024 8.681403 6.361740 7.851944 5.524989 6.022827 3.627048 4.121391 4.779582 1.411281 2.462105 0.000000 11.100408 3.754360 9.012163 9.039736 8.141592 8.809899 10.493024 9.738544 11.236925 8.648894 6.691636 8.070415 5.656510 6.677993 4.438289 4.421856 5.682566 2.434621 1.412765 2.828907 0.000000 12.366493 3.702379 9.839245 10.223459 9.243928 9.945143 11.664408 11.052997 12.568429 9.678269 7.494232 8.966471 6.519516 7.274923 4.846070 5.127059 6.070896 2.435726 2.834221 1.412380 2.446041 0.000000 12.037725 4.233311 10.006442 10.029395 9.136874 9.698100 11.496928 10.663842 12.267667 9.667404 7.641275 9.067437 6.579678 7.561061 5.178198 5.255060 6.454209 2.817210 2.456649 2.453275 1.414979 1.414823 0.000000 3.434919 7.389330 5.993730 2.095808 2.469290 1.102573 3.425521 2.192445 3.852703 3.796980 4.884931 4.798265 4.054750 6.274821 6.305089 4.932354 6.882382 7.482258 7.124216 8.399077 7.749017 8.931781 8.634085 0.000000 2.767161 8.435400 6.251675 2.130683 2.891708 1.110944 2.874029 2.173790 3.360257 4.017162 5.589952 5.207385 5.003919 6.981869 7.307243 6.002613 7.735503 8.678962 8.535963 9.491392 9.226202 10.115070 9.992372 1.796245 0.000000 2.846962 9.555824 5.221202 2.136585 2.989625 2.903442 1.111166 3.437761 2.196327 3.260698 5.738077 4.665455 5.848835 7.029083 8.225051 7.174693 8.166703 10.137386 10.067504 11.123220 11.001690 11.972430 11.918243 3.882301 2.827806 0.000000 3.427240 9.307758 4.437648 2.128283 2.728232 3.438446 1.104279 3.845256 2.163263 2.639651 5.264961 4.027853 5.591394 6.490139 7.921889 6.978546 7.716781 9.933670 9.729291 11.075872 10.717213 11.948027 11.786350 4.200170 3.887906 1.795331 0.000000 2.065796 9.942891 8.076757 3.431176 4.531443 2.185765 3.904051 1.101568 3.328482 5.740815 7.371749 7.018507 6.644495 8.787033 8.896739 7.512667 9.468230 9.925625 9.466451 10.759796 9.893200 11.133445 10.724069 2.598088 2.466396 4.259573 4.895844 0.000000 2.123927 9.505575 7.209959 2.786117 3.851731 2.186394 3.288907 1.111276 2.647844 4.947421 6.665968 6.215774 6.095936 8.055262 8.377486 7.066449 8.818717 9.556693 8.964537 10.572319 9.478800 11.005898 10.497193 2.500183 3.097704 4.074782 4.000603 1.808583 0.000000 2.119481 10.435354 6.533370 2.806095 3.955823 3.297660 2.181913 2.655417 1.111422 4.497103 6.835296 5.896663 6.764580 8.157777 9.138915 8.002870 9.212880 10.773634 10.293718 11.910083 11.035623 12.550454 12.146398 4.055643 4.034555 3.103306 2.431736 3.634211 2.416199 0.000000 2.061678 11.388562 6.990360 3.429184 4.648600 3.873104 2.184472 3.330232 1.101885 5.034049 7.595611 6.495560 7.635093 8.910238 10.059799 8.939332 10.051845 11.830372 11.515441 12.893310 12.316462 13.608555 13.340637 4.891512 4.157264 2.466530 2.568949 4.114767 3.634705 1.806768 0.000000 5.071660 7.767961 2.440650 2.672304 2.148795 4.100910 2.627840 5.079027 4.051210 1.102496 3.553853 2.146499 4.242739 4.634622 6.358753 5.644698 5.941960 8.589378 8.572427 9.739868 9.722517 10.761788 10.757712 4.505041 4.442860 2.900414 2.026980 6.076801 5.237663 4.258841 4.555136 0.000000 5.969849 4.656999 4.093010 3.358795 2.243918 3.620638 4.720725 4.989511 5.812251 2.844184 2.172946 2.826077 1.091741 3.433793 3.430388 2.171891 3.920722 5.080648 5.001520 6.150984 6.022915 7.004005 6.951246 2.964453 3.981646 5.086868 4.957048 5.556034 5.077599 5.909516 6.783691 3.942495 0.000000 9.171307 4.566390 2.381629 6.315247 4.992652 7.303044 7.025814 8.628539 8.423344 4.117878 2.164265 2.635745 3.427410 1.094729 3.434252 3.919640 2.178823 5.836219 6.259420 6.945586 7.664485 8.231666 8.550529 7.015369 7.590666 7.245204 6.594791 9.441076 8.636321 8.448046 9.108947 4.634687 4.323827 0.000000 8.137314 2.764213 5.852423 5.773499 4.746938 5.695650 7.189346 6.950878 8.178367 5.242199 3.454766 4.765216 2.176355 3.919258 2.183373 1.094209 3.451230 2.735446 2.780657 3.709697 3.769211 4.497990 4.525997 4.777984 5.948488 7.521216 7.456531 7.262490 6.967593 8.215301 9.191256 6.340627 2.506183 5.013681 0.000000 10.738596 2.570380 4.834923 7.896972 6.538700 8.550367 8.904640 9.919439 10.230586 6.054832 3.464424 4.677032 3.922655 2.185925 2.167270 3.440865 1.093925 3.937026 4.656238 4.886797 6.034625 6.213391 6.705284 7.976157 8.810402 9.151645 8.661884 10.561832 9.891466 10.223229 11.050911 6.820311 5.014358 2.541579 4.341242 0.000000 9.868828 2.742421 6.991610 7.532989 6.503930 7.608888 8.912252 8.624920 9.765573 6.817004 4.786088 6.125793 3.958096 4.745614 2.862805 2.897035 3.915098 2.182379 1.094567 3.451436 2.185293 3.928591 3.451335 6.641829 8.130203 9.471819 8.977936 9.002115 8.321286 9.520960 10.813645 7.846900 4.490114 5.690765 2.699802 4.397523 0.000000 12.227541 2.588270 8.724270 9.833724 8.709280 9.755957 11.175960 11.061776 12.288499 8.915113 6.539715 8.012409 5.830856 6.082925 3.835639 4.483069 4.816458 2.165190 3.442465 1.094027 3.922621 2.194730 3.454770 8.870608 9.801558 11.342842 11.381053 11.260080 11.147809 12.388923 13.255552 9.941371 6.518648 6.932726 4.213850 4.798801 4.339446 0.000000 11.018622 4.647202 9.380396 9.110988 8.310828 8.845260 10.556235 9.627914 11.173255 8.883220 7.123327 8.413013 6.073147 7.217133 5.149455 4.985863 6.341388 3.426572 2.170422 3.924499 1.095638 3.440552 2.180954 7.770149 9.360471 11.152845 10.778931 9.766463 9.260535 10.880891 12.266437 9.935836 6.325367 8.189294 4.325286 6.746388 2.508530 5.018142 0.000000 13.194293 4.572190 10.754816 11.110650 10.151737 10.769236 12.548417 11.880922 13.456052 10.600845 8.422753 9.892749 7.450974 8.177637 5.764751 6.065930 6.951222 3.427601 3.929662 2.172225 3.440628 1.095453 2.180964 9.764620 10.865340 12.802695 12.871597 11.899895 11.885121 13.483225 14.487194 11.682868 7.916386 9.114711 5.420208 7.029471 5.023988 2.527220 4.348848 0.000000 12.641565 5.327981 11.024628 10.790848 9.977118 10.360319 12.269748 11.230233 12.952435 10.582285 8.653496 10.054052 7.543555 8.625760 6.256242 6.256843 7.539267 3.912300 3.447514 3.445370 2.181353 2.181832 1.095090 9.275772 10.661041 12.711734 12.602914 11.211107 11.036059 12.807645 14.036412 11.675244 7.832492 9.621414 5.460836 7.790764 4.355532 4.363617 2.514262 2.515424 0.000000 C18H18N2O3 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 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,21,22,19,20,13,14,16,17,6,7,8,9,10,11,18,15,12,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:41OOO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4146471 0.0963820 0.0803892 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= 15225 NPrTT= 78352 LenC2= 11949 LenP2D= 37100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.84D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.13801984392 -1029.54784694907 0.590172894853 -1030.18234758788 -0.634500638809 -1030.43401257470 -0.251664986823 -1030.46186179364 -0.027849218937 -1030.48809231225 -0.026230518616 -1030.49024841906 -0.002156106812 -1030.49054525684 -0.000296837772 -1030.49060069228 -0.000055435446 -1030.49062115390 -0.000020461623 -1030.49062648285 -0.000005328949 -1030.49051676256 0.000109720288 -1030.49051596569 0.000000796874 -1030.49051702004 -0.000001054347 -1030.49051734288 -0.000000322847 -1030.49051744010 -0.000000097214 -1030.49051744468 -0.000000004578 -1030.49051744497 -0.000000000293 -1030.49051744504 -0.000000000070 -1030.49051744507 -0.000000000033 -1030.49051745 20 1.025496817310e+03 -5.818587841324e+03 2.054353347689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285328. IVT= 235064 IEndB= 235064 NGot= 4160749568 MDV= 3529981189 LenX= 3529981189 LenY= 3529909992 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062533. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 7.99D+02 1.98D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 5.19D+02 3.55D+00. 123 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.65D+00 8.50D-02. 123 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 9.52D-04 3.53D-03. 90 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.11D-07 3.52D-05. 11 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.55D-11 2.19D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.46D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 596 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.586 -16.829 259.221 -15.695 0.932 133.555 546.893 -20.562 591.482 -43.569 11.847 242.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2615.600S Tue May 2 23:01:03 2017 -18.80763 -18.78322 -18.73522 -14.07517 -14.05556 -9.97809 -9.97489 -9.97401 -9.96731 -9.96383 -9.95795 -9.95279 -9.93378 -9.91770 -9.91671 -9.91607 -9.91353 -9.91231 -9.91195 -9.91016 -9.90829 -9.90689 -9.90605 -0.98843 -0.96591 -0.94626 -0.92699 -0.79588 -0.78928 -0.77546 -0.73272 -0.70402 -0.68712 -0.68072 -0.67724 -0.66226 -0.62194 -0.60120 -0.58062 -0.56335 -0.55333 -0.53979 -0.52648 -0.50748 -0.49525 -0.49189 -0.45743 -0.45254 -0.44988 -0.44748 -0.43039 -0.42055 -0.42047 -0.41084 -0.40791 -0.40284 -0.39147 -0.38576 -0.37819 -0.37806 -0.36610 -0.36009 -0.35439 -0.35116 -0.34959 -0.34229 -0.33459 -0.32724 -0.32412 -0.31586 -0.31054 -0.29402 -0.28417 -0.28304 -0.23927 -0.23690 -0.23155 -0.22977 -0.22900 -0.20221 -0.19614 -0.19319 -0.09991 -0.05033 -0.04657 -0.03743 -0.03368 0.02367 0.03247 0.06260 0.06963 0.07924 0.08248 0.08718 0.08819 0.09518 0.10389 0.11189 0.11849 0.11976 0.12422 0.12659 0.13080 0.13398 0.14261 0.14544 0.14992 0.15313 0.15442 0.16275 0.16513 0.17286 0.17652 0.18671 0.19095 0.19232 0.19466 0.20579 0.20934 0.21312 0.22501 0.22976 0.23085 0.24555 0.25613 0.26487 0.26718 0.27140 0.27465 0.27830 0.28246 0.28670 0.29413 0.29680 0.31027 0.31392 0.31882 0.32408 0.32935 0.33365 0.33661 0.33869 0.34460 0.34938 0.35145 0.35373 0.36062 0.36546 0.37191 0.37382 0.37633 0.38030 0.38918 0.39229 0.39953 0.40349 0.40796 0.41012 0.41707 0.42213 0.42670 0.43228 0.43786 0.44040 0.44518 0.45214 0.46250 0.46700 0.48169 0.49334 0.50015 0.51099 0.52357 0.52939 0.54008 0.56432 0.57589 0.59433 0.59973 0.60995 0.61641 0.62175 0.63289 0.64399 0.64887 0.66336 0.67270 0.68649 0.70160 0.70378 0.72749 0.74933 0.77888 0.79205 0.79452 0.81327 0.83515 0.86282 0.86895 0.87542 0.88842 0.89065 0.90024 0.91098 0.91575 0.92416 0.93341 0.93746 0.94935 0.95748 0.96975 0.98254 0.99429 1.01687 1.02454 1.03933 1.04991 1.05824 1.07724 1.08219 1.08487 1.10220 1.11264 1.13331 1.14321 1.16019 1.16286 1.17555 1.20875 1.22550 1.24152 1.26135 1.29375 1.34521 1.35854 1.41775 1.45814 1.47485 1.49464 1.53666 1.66561 1.70554 1.80297 22.26644 22.29807 22.43646 22.47980 22.51035 22.51421 22.54827 22.56612 22.57123 22.57907 22.61864 22.62104 22.64504 22.65512 22.68922 22.72688 22.75871 22.78382 31.39852 31.53811 41.49654 41.56801 41.57099 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 32 33 34 35 36 37 38 39 40 41 O O O N N C 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 H H H H -0.245155 -0.301654 -0.253890 -0.114797 0.018272 -0.336809 -0.343634 -0.300024 -0.310540 -0.361835 0.276576 0.070663 -0.307815 -0.333415 0.331956 -0.373306 -0.394801 0.349017 -0.363445 -0.383922 -0.204131 -0.193943 -0.249520 0.237001 0.230027 0.242375 0.227386 0.226555 0.202220 0.200873 0.229724 0.223632 0.285946 0.282027 0.262609 0.257713 0.268492 0.258623 0.229185 0.230872 0.230892 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 18 19 20 21 22 23 O O O N N C C C C C C C C C C C C C C C C C C -0.245155 -0.301654 -0.253890 -0.114797 0.018272 0.130219 0.126128 0.128751 0.120056 -0.138203 0.276576 0.070663 -0.021869 -0.051389 0.331956 -0.110696 -0.137088 0.349017 -0.094953 -0.125299 0.025054 0.036929 -0.018627 0.00000 -4.99182436e-01 -2.02086086e+00 1.06360681e-01 3.48586339e+02 -1.68286400e+01 2.59220854e+02 -1.56952573e+01 9.31750077e-01 1.33554690e+02 -3.1674 -0.0008 -0.0008 -0.0006 1.8620 4.9354 16.7760 24.9947 32.7096 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 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|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 16.0981 24.9589 32.6250 42.8618 50.1981 58.0451 79.2201 114.0277 149.6888 168.8013 186.0368 210.7640 230.5493 252.5423 274.8344 283.6692 332.9696 352.9631 369.1974 378.2204 409.7797 415.3240 426.3734 458.9495 462.6120 481.7828 495.2629 547.9131 580.6248 598.8722 611.9894 625.4583 647.3634 676.5795 692.0332 703.1256 754.4612 756.7664 769.7514 786.3118 808.3530 832.6953 833.7022 844.8190 854.5845 863.4316 898.9223 910.2144 917.5152 968.6324 986.9371 987.4769 991.5633 992.9164 999.6036 1004.8951 1011.9845 1020.0208 1052.6913 1076.1886 1077.1346 1081.6174 1098.2491 1110.7258 1146.3603 1153.7853 1169.6027 1173.1685 1178.2445 1187.3529 1193.1685 1221.8757 1258.9203 1277.1219 1292.3492 1295.1227 1304.6913 1308.8146 1332.4285 1343.1047 1357.3735 1363.6910 1369.5607 1377.9568 1385.3179 1421.4558 1441.9083 1448.9765 1450.9171 1455.0103 1459.8648 1471.7363 1488.4990 1502.0138 1538.7152 1578.8275 1595.6811 1601.4785 1617.0626 2951.1240 2953.8989 2960.9058 2965.3509 3052.4069 3061.6926 3082.7896 3089.7086 3094.5821 3131.5285 3141.0820 3152.2848 3153.5222 3156.8549 3165.7641 3171.9758 3175.3825 3180.8292 4.3215 5.0406 4.3134 4.1512 4.6984 4.4418 5.4743 7.0430 4.9555 4.6183 6.5691 2.0416 5.1804 3.0191 4.5647 5.9193 4.9439 5.5431 4.8755 2.0477 2.9374 3.0317 6.4133 4.0606 3.8622 3.6746 3.1511 4.4247 5.5505 4.1287 4.8416 4.5775 4.7151 3.9031 2.5733 3.4312 2.7215 3.6074 2.5990 4.3490 3.8453 1.3384 1.5388 1.2638 4.3557 1.7000 1.6433 1.4233 2.3201 1.3644 3.6435 1.5399 1.4094 2.4128 1.3449 2.9174 2.3965 2.1021 1.9056 2.7592 1.7019 4.1467 2.2351 1.3089 2.2133 2.1164 1.1236 1.2393 2.4710 1.4519 1.0690 3.5875 1.5142 1.3033 1.7882 1.2860 1.7032 1.3559 1.2760 1.2952 1.3896 2.3505 3.3509 1.5477 8.5946 4.3557 2.3009 1.0791 1.0837 1.1009 1.0984 2.2665 2.6144 8.3603 5.3521 7.4874 6.3197 6.6166 6.4977 1.0693 1.0698 1.0646 1.0655 1.0908 1.0904 1.0937 1.0965 1.0978 1.0850 1.0892 1.0883 1.0900 1.0927 1.0966 1.0965 1.1002 1.0954 0.0007 0.0019 0.0027 0.0045 0.0070 0.0088 0.0202 0.0540 0.0654 0.0775 0.1340 0.0534 0.1622 0.1134 0.2031 0.2806 0.3229 0.4069 0.3915 0.1726 0.2906 0.3081 0.6869 0.5039 0.4870 0.5025 0.4554 0.7826 1.1025 0.8724 1.0684 1.0551 1.1642 1.0527 0.7261 0.9994 0.9127 1.2172 0.9073 1.5843 1.4804 0.5468 0.6301 0.5314 1.8742 0.7467 0.7824 0.6948 1.1508 0.7543 2.0910 0.8847 0.8164 1.4015 0.7917 1.7357 1.4460 1.2886 1.2442 1.8828 1.1634 2.8583 1.5884 0.9514 1.7137 1.6600 0.9056 1.0049 2.0211 1.2060 0.8967 3.1557 1.4139 1.2524 1.7597 1.2709 1.7081 1.3684 1.3347 1.3766 1.5085 2.5753 3.7032 1.7314 9.7179 5.1854 2.8185 1.3349 1.3441 1.3732 1.3793 2.8924 3.4128 11.1127 7.4660 10.9964 9.4806 9.9984 10.0106 5.4869 5.4998 5.4992 5.5203 5.9880 6.0220 6.1243 6.1671 6.1943 6.2688 6.3316 6.3714 6.3867 6.4161 6.4753 6.5000 6.5363 6.5298 0.0266 0.9306 0.3145 0.3811 2.4053 0.5038 1.9648 1.5339 1.0161 5.7365 2.1699 4.7390 1.3148 33.1028 1.3513 0.2601 0.7147 9.0760 26.0984 3.0002 0.7590 0.8510 2.4180 1.5401 5.9238 16.2280 23.7973 9.4925 2.8216 4.0074 3.1383 27.6580 20.4704 19.4894 11.2125 51.6087 43.5966 11.7532 18.4736 44.5583 17.8374 1.2103 9.4995 2.5421 71.4571 78.2315 23.0779 5.6573 3.5997 0.3556 1.4559 3.4725 10.5619 105.2336 0.3393 6.7063 16.5095 14.4950 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