Gaussian 09 GINC-KIMIK2034 CBGUSER 000282988 EM64L-G09RevD.01 30-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 226.16599999999988 0 1 AuxInfo=1/0/N:11,8,9,10,6,18,16,17,14,15,5,7,13,12,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25088.inp" -scrdir="/scratch/" chk=000282988.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 000282988 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 14 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 7 12 12 12 13 36 5 7 8 9 6 19 20 10 21 22 23 24 25 26 27 28 29 30 11 31 32 33 34 35 14 15 16 37 17 38 18 39 18 40 41 1.4653 1.3841 1.212 1.3999 1.4315 1.0244 1.547 1.5488 1.5396 1.5385 1.5331 1.1074 1.1083 1.5357 1.112 1.1062 1.1049 1.1035 1.0942 1.0945 1.0974 1.0943 1.0963 1.0963 1.5273 1.1079 1.107 1.097 1.0954 1.0952 1.4103 1.4051 1.3954 1.0865 1.3954 1.0949 1.3986 1.0899 1.3989 1.0905 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 7 12 12 13 5 5 5 7 7 8 4 4 4 6 6 19 5 5 5 10 10 21 1 1 1 4 4 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 6 11 11 31 10 10 10 33 33 34 1 1 2 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 36 36 7 8 9 8 9 9 6 19 20 19 20 20 10 21 22 21 22 22 4 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 2 3 3 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 116.6377 124.8248 117.4897 117.6502 111.2714 108.816 111.0705 108.7938 107.2681 109.5797 114.6134 108.7059 108.763 109.4597 109.2775 105.637 111.2343 110.0371 110.423 109.3467 109.7061 105.9521 108.6438 110.075 102.0343 112.7148 112.5828 110.2448 111.7052 111.7716 110.782 107.3606 107.8362 107.1651 112.0868 111.8381 110.7778 107.8483 107.1426 106.8817 111.5346 109.7746 110.0541 109.577 109.7698 105.9778 111.3643 111.6911 111.2374 107.3339 107.4254 107.5675 124.2442 106.5764 129.1726 117.0926 122.1862 120.7206 119.0707 121.0353 119.894 119.083 120.6218 120.2952 120.6369 119.4769 119.8862 120.742 119.3522 119.9058 119.7468 120.1223 120.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 13 13 36 36 12 12 36 36 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 31 31 31 32 32 32 3 3 15 15 3 3 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 23 24 2 3 1 2 1 2 14 15 14 15 6 19 20 6 19 20 6 19 20 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 21 22 10 21 22 10 21 22 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 35 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 110.2416 -13.6201 -130.6594 6.1661 -174.7028 -177.3878 1.6857 0.3931 179.4666 178.2831 -2.0105 0.5054 -179.7881 -59.3517 177.829 63.2739 -179.2121 57.9686 -56.5865 60.0785 -62.7409 -177.296 -62.5593 59.7138 -174.8088 57.3143 179.5873 -54.9352 175.7705 -61.9565 63.521 -55.025 -175.3433 65.2185 -176.4116 63.27 -56.1681 66.5975 -53.7208 -173.159 178.6142 -60.1232 58.9981 -59.5897 61.6729 -179.2058 58.3565 179.6191 -61.2596 -174.5453 64.1208 -52.4922 -52.1335 -173.4673 69.9196 63.1077 -58.2261 -174.8392 -178.9162 -57.2709 59.0012 -57.1797 64.4657 -179.2623 58.6159 -179.7388 -63.4667 59.4283 -60.5652 179.2308 -62.3314 177.6751 57.4711 -178.3253 61.6812 -58.5229 179.664 -0.3394 -0.047 179.9496 -179.6712 0.3276 0.0248 -179.9764 0.0373 -179.9848 -179.9593 0.0186 0.0074 -179.9932 -179.9914 0.0081 -0.0058 179.9797 -179.9836 0.0019 -0.017 179.9975 179.9836 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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= 11935 NPrTT= 59787 LenC2= 10594 LenP2D= 33521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.33D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00234 0.00249 0.00271 0.00313 0.00330 0.00405 0.00579 0.01260 0.01466 0.01638 0.01778 0.01996 0.02007 0.02052 0.02084 0.02106 0.02109 0.02119 0.02130 0.02132 0.03245 0.03513 0.03597 0.04560 0.04643 0.04764 0.04786 0.04813 0.05214 0.05343 0.05431 0.05484 0.05498 0.05539 0.05570 0.05586 0.06512 0.06799 0.08211 0.08374 0.09111 0.11880 0.12111 0.12227 0.12704 0.13923 0.14791 0.15391 0.15575 0.15962 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16016 0.16037 0.16044 0.16169 0.16211 0.21881 0.21949 0.21994 0.22006 0.22346 0.23038 0.23617 0.24052 0.25096 0.25295 0.27913 0.28288 0.28468 0.28917 0.29095 0.29439 0.29717 0.31312 0.32459 0.32679 0.32832 0.32900 0.32940 0.33067 0.33136 0.33372 0.33544 0.34001 0.34042 0.34117 0.34212 0.34228 0.34290 0.34311 0.34345 0.34718 0.34732 0.34803 0.34963 0.35189 0.35484 0.40365 0.40985 0.41586 0.43628 0.44286 0.44718 0.45703 0.45972 0.47502 0.50283 0.53805 0.84180 RFO step: Lambda=-1.86783226D-08. 1 2 0.00108918 0.00000099 0.00000020 0.00000002 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 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 A73 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 2.81227 2.66233 2.37507 2.61750 2.68743 1.93221 2.94967 2.92674 2.93289 2.93471 2.92261 2.09845 2.09749 2.92353 2.09305 2.09524 2.08670 2.08811 2.08996 2.09182 2.08702 2.09120 2.08840 2.08939 2.91717 2.09602 2.09749 2.09035 2.09145 2.08957 2.68554 2.68350 2.66309 2.07435 2.66785 2.06334 2.67300 2.07047 2.67174 2.07092 2.06928 2.04502 2.23609 1.99946 2.04762 1.94348 1.89789 1.94172 1.91281 1.86181 1.90567 2.04461 1.87642 1.88897 1.89607 1.89916 1.84908 1.95328 1.92329 1.92263 1.89414 1.89782 1.87048 1.94135 1.89097 1.83295 1.95183 1.92588 1.91691 1.92723 1.94156 1.93659 1.88347 1.88985 1.88325 1.93694 1.95650 1.92228 1.88340 1.88089 1.88121 1.96947 1.90237 1.90824 1.91100 1.91322 1.85606 1.93421 1.93747 1.94696 1.87871 1.88236 1.88146 2.18199 1.87265 2.22853 2.04539 2.14699 2.09080 2.09843 2.09227 2.09248 2.08053 2.08758 2.11507 2.10005 2.08487 2.09827 2.11674 2.07484 2.09161 2.07982 2.10069 2.10268 2.01473 -0.13740 -2.18509 0.00628 -3.13944 -3.13867 -0.00134 -0.00465 3.13267 -3.13886 0.00130 0.01048 -3.13254 -1.10676 3.03713 1.04694 3.06706 0.92776 -1.06242 0.96766 -1.17164 3.12137 -1.10971 1.00720 -3.13675 0.99089 3.10780 -1.03616 3.05188 -1.11440 1.02483 -1.06991 3.12245 1.02567 3.08515 0.99432 -1.10246 1.05166 -1.03917 -3.13595 3.03317 -1.14266 0.95178 -1.12730 0.98006 3.07449 0.93837 3.04573 -1.14302 3.12285 1.01348 -1.04675 -1.03119 -3.14056 1.08239 0.97435 -1.13502 3.08793 3.12528 -1.03091 0.99125 -1.03171 1.09528 3.11745 0.99741 3.12440 -1.13662 1.03879 -1.04799 3.13646 -1.08333 3.11308 1.01434 -3.11317 1.08324 -1.01551 3.14015 -0.00124 -0.00006 -3.14145 -3.13970 0.00305 0.00043 -3.14001 -0.00063 3.14132 3.14075 -0.00048 -0.00011 -3.14124 3.14031 -0.00081 0.00095 -3.14110 -3.14101 0.00013 -0.00058 3.14147 3.14054 -0.00059 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 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 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 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0.00005 0.00005 0.00006 0.00007 0.00007 0.00005 0.00006 0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00006 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00003 0.00012 0.00001 0.00004 -0.00009 -0.00003 -0.00006 0.00004 0.00002 0.00007 0.00005 -0.00010 -0.00009 0.00003 -0.00006 0.00005 -0.00001 -0.00004 0.00003 0.00008 -0.00003 -0.00011 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00006 0.00007 -0.00002 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00152 -0.00160 -0.00152 0.00111 0.00099 0.00042 0.00030 0.00034 0.00022 0.00002 0.00001 0.00011 0.00009 -0.00032 -0.00043 -0.00037 -0.00030 -0.00040 -0.00034 -0.00026 -0.00036 -0.00030 0.00002 0.00007 0.00009 0.00005 0.00010 0.00013 -0.00008 -0.00003 -0.00001 0.00022 0.00022 0.00020 0.00012 0.00012 0.00010 0.00024 0.00024 0.00022 -0.00001 -0.00004 0.00001 0.00014 0.00011 0.00016 -0.00001 -0.00004 0.00001 -0.00027 -0.00025 -0.00027 -0.00018 -0.00016 -0.00018 -0.00031 -0.00029 -0.00031 0.00021 0.00018 0.00021 0.00015 0.00013 0.00015 0.00016 0.00013 0.00016 0.00003 0.00006 0.00006 0.00004 0.00007 0.00007 0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00002 -0.00008 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00007 0.00007 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 2.81226 2.66231 2.37512 2.61746 2.68740 1.93223 2.94966 2.92674 2.93290 2.93476 2.92263 2.09843 2.09750 2.92353 2.09304 2.09522 2.08668 2.08810 2.08992 2.09178 2.08701 2.09117 2.08836 2.08936 2.91718 2.09601 2.09748 2.09032 2.09142 2.08954 2.68554 2.68349 2.66306 2.07433 2.66782 2.06335 2.67299 2.07046 2.67170 2.07091 2.06926 2.04503 2.23604 1.99947 2.04765 1.94360 1.89790 1.94176 1.91272 1.86179 1.90561 2.04464 1.87644 1.88904 1.89612 1.89906 1.84900 1.95331 1.92323 1.92268 1.89414 1.89777 1.87051 1.94143 1.89094 1.83284 1.95186 1.92591 1.91690 1.92724 1.94157 1.93654 1.88346 1.88985 1.88328 1.93693 1.95647 1.92229 1.88341 1.88087 1.88126 1.96945 1.90239 1.90822 1.91098 1.91325 1.85608 1.93418 1.93746 1.94698 1.87871 1.88239 1.88146 2.18194 1.87272 2.22852 2.04545 2.14694 2.09079 2.09843 2.09226 2.09250 2.08054 2.08755 2.11509 2.10005 2.08487 2.09827 2.11674 2.07483 2.09162 2.07982 2.10069 2.10267 2.01320 -0.13900 -2.18660 0.00739 -3.13845 -3.13824 -0.00104 -0.00431 3.13289 -3.13884 0.00131 0.01059 -3.13245 -1.10709 3.03670 1.04657 3.06676 0.92736 -1.06276 0.96741 -1.17200 3.12107 -1.10969 1.00727 -3.13666 0.99094 3.10790 -1.03603 3.05180 -1.11443 1.02482 -1.06969 3.12267 1.02587 3.08527 0.99444 -1.10236 1.05189 -1.03893 -3.13573 3.03316 -1.14270 0.95179 -1.12716 0.98017 3.07466 0.93836 3.04569 -1.14301 3.12258 1.01324 -1.04703 -1.03137 -3.14071 1.08221 0.97404 -1.13531 3.08762 3.12549 -1.03073 0.99146 -1.03156 1.09540 3.11760 0.99757 3.12453 -1.13646 1.03882 -1.04793 3.13652 -1.08329 3.11315 1.01441 -3.11316 1.08328 -1.01546 3.14014 -0.00125 -0.00005 -3.14145 -3.13970 0.00299 0.00041 -3.14009 -0.00062 3.14133 3.14077 -0.00046 -0.00010 -3.14123 3.14038 -0.00075 0.00093 -3.14111 -3.14102 0.00012 -0.00057 3.14147 3.14055 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.004561 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.439817e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 7 12 12 12 13 36 5 7 8 9 6 19 20 10 21 22 23 24 25 26 27 28 29 30 11 31 32 33 34 35 14 15 16 37 17 38 18 39 18 40 41 1.4882 1.4088 1.2568 1.3851 1.4221 1.0225 1.5609 1.5488 1.552 1.553 1.5466 1.1105 1.1099 1.5471 1.1076 1.1088 1.1042 1.105 1.106 1.1069 1.1044 1.1066 1.1051 1.1057 1.5437 1.1092 1.1099 1.1062 1.1067 1.1058 1.4211 1.42 1.4092 1.0977 1.4118 1.0919 1.4145 1.0956 1.4138 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 7 12 12 13 5 5 5 7 7 8 4 4 4 6 6 19 5 5 5 10 10 21 1 1 1 4 4 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 6 11 11 31 10 10 10 33 33 34 1 1 2 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 36 36 7 8 9 8 9 9 6 19 20 19 20 20 10 21 22 21 22 22 4 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 2 3 3 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 117.1708 128.1183 114.5607 117.3198 111.353 108.741 111.2525 109.5958 106.674 109.1867 117.1472 107.5111 108.2301 108.637 108.8137 105.9447 111.9146 110.1964 110.1585 108.5265 108.7368 107.1708 111.2311 108.3445 105.0202 111.8315 110.3449 109.8307 110.4221 111.2432 110.9582 107.9148 108.2801 107.9021 110.9787 112.0991 110.1384 107.9111 107.767 107.7853 112.8426 108.9977 109.3339 109.4923 109.6197 106.3443 110.8222 111.0091 111.5527 107.642 107.851 107.7995 125.019 107.2951 127.6854 117.1924 123.0137 119.7938 120.2313 119.8784 119.8903 119.2058 119.6096 121.1846 120.3239 119.4542 120.2219 121.2805 118.8793 119.8402 119.1646 120.3608 120.4745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 13 13 36 36 12 12 36 36 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 31 31 31 32 32 32 3 3 15 15 3 3 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 23 24 2 3 1 2 1 2 14 15 14 15 6 19 20 6 19 20 6 19 20 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 21 22 10 21 22 10 21 22 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 35 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 115.4354 -7.8723 -125.1962 0.3601 -179.8764 -179.8323 -0.077 -0.2663 179.489 -179.8437 0.0744 0.6007 -179.4813 -63.4128 174.0145 59.9855 175.7297 53.157 -60.872 55.443 -67.1297 178.8413 -63.5815 57.7084 -179.7227 56.7737 178.0636 -59.3675 174.8596 -63.8505 58.7184 -61.3015 178.9032 58.7665 176.7659 56.9706 -63.1661 60.2556 -59.5398 -179.6765 173.7879 -65.4696 54.5328 -64.5894 56.1531 176.1555 53.7648 174.5073 -65.4903 178.9264 58.0682 -59.9746 -59.0826 -179.9407 62.0165 55.8263 -65.0319 176.9253 179.0653 -59.0671 56.7947 -59.1128 62.7547 178.6165 57.1474 179.015 -65.1233 59.5183 -60.0453 179.7056 -62.07 178.3665 58.1174 -178.3716 62.0648 -58.1842 179.9172 -0.0712 -0.0036 -179.992 -179.8914 0.1747 0.0246 -179.9093 -0.0363 179.9844 179.952 -0.0273 -0.0061 -179.9795 179.9268 -0.0467 0.0544 -179.9719 -179.9665 0.0072 -0.0333 179.9931 179.9399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:11,8,9,10,6,18,16,17,14,15,5,7,13,12,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296256 0.000000 2.231852 2.360520 0.000000 2.448891 3.746505 4.411952 0.000000 2.968157 3.568910 4.280647 1.547035 0.000000 3.641828 3.251902 4.682160 2.592138 1.533060 0.000000 1.465307 2.743245 3.601585 1.548833 2.555533 3.085972 0.000000 2.860594 4.760136 4.694131 1.539624 2.510019 3.914358 2.511135 0.000000 3.778235 4.776943 5.835819 1.538498 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AuxInfo=1/0/N:11,8,9,10,6,18,16,17,14,15,5,7,13,12,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365727 0.000000 2.250264 2.372058 0.000000 2.506530 3.881053 4.563696 0.000000 3.049205 3.746892 4.529730 1.560899 0.000000 3.813111 3.537170 5.002224 2.651654 1.546578 0.000000 1.488192 2.825066 3.640712 1.548762 2.568176 3.195212 0.000000 2.939740 4.915300 4.885098 1.552017 2.530187 3.966678 2.533721 0.000000 3.829585 4.893093 5.961923 1.552980 2.570112 3.120119 2.488100 2.530762 0.000000 4.891342 4.286407 5.562699 4.002435 2.563458 1.547067 4.587763 5.084449 4.555567 0.000000 5.997491 4.866564 6.502762 5.224901 3.947437 2.575000 5.607852 6.468626 5.528258 1.543699 0.000000 1.408843 1.256832 1.385121 3.529627 3.582954 3.893885 2.472727 4.207472 4.795542 4.698199 5.587968 0.000000 3.641891 3.033858 1.422125 5.877373 5.638042 5.890520 4.959813 6.255985 7.256036 6.179917 6.925737 2.524457 0.000000 4.630318 4.429058 2.426762 6.893432 6.674255 7.096967 6.060553 7.012588 8.346124 7.299882 8.122790 3.755677 1.421127 0.000000 4.408930 2.961505 2.497913 6.447289 6.052137 5.936745 5.487663 7.102411 7.692761 6.075096 6.511955 3.052514 1.420048 2.457970 0.000000 5.970414 5.431913 3.727529 8.204538 7.871971 8.150305 7.361895 8.384268 9.641273 8.183717 8.850283 4.967867 2.454035 1.409247 2.836306 0.000000 5.798611 4.324335 3.767713 7.834563 7.353809 7.168443 6.899412 8.457423 9.084801 7.118809 7.408924 4.459496 2.442555 2.815047 1.411767 2.439017 0.000000 6.471710 5.399299 4.259610 8.627357 8.179177 8.190636 7.733177 9.037305 9.980188 8.111451 8.537936 5.261646 2.838943 2.449412 2.462666 1.414491 1.413821 0.000000 3.999047 4.838124 5.448716 2.170847 1.110453 2.173171 3.505277 2.672955 2.840146 2.785672 4.218680 4.621290 6.536789 7.470638 6.999270 8.657614 8.255611 9.016912 0.000000 2.680755 3.412509 3.726970 2.179990 1.109944 2.175102 2.789580 2.748758 3.516170 2.762205 4.213826 3.036039 4.770207 5.709830 5.291038 6.894759 6.552007 7.269625 1.772642 0.000000 3.407685 2.608083 4.430572 2.908300 2.191220 1.107594 2.870918 4.332830 3.455467 2.170046 2.798960 3.220395 5.245963 6.551938 5.155182 7.566846 6.402629 7.511698 3.096961 2.548008 0.000000 4.538876 4.330150 5.963053 2.922325 2.191604 1.108754 3.601533 4.295455 2.796703 2.173648 2.787140 4.762072 6.899103 8.136419 6.905233 9.203828 8.142649 9.215645 2.525336 3.098350 1.783590 0.000000 2.113870 2.315500 3.846514 2.211326 2.821601 2.866527 1.104234 3.512023 2.775568 4.269582 5.029143 2.492521 4.989824 6.245183 5.229173 7.442503 6.617419 7.611965 3.850839 3.140963 2.240303 3.198410 0.000000 2.070757 3.603507 4.211033 2.193085 3.529227 4.202956 1.104982 2.772531 2.709858 5.648343 6.629142 3.177755 5.554279 6.567592 6.160390 7.894205 7.559659 8.337297 4.340866 3.797401 3.878715 4.446982 1.807810 0.000000 3.972970 5.798416 5.807438 2.197672 2.781828 4.223353 3.501615 1.105958 2.776917 5.177450 6.594843 5.157912 7.129910 7.844813 7.956158 9.190444 9.283654 9.848946 2.457877 3.128331 4.827234 4.424531 4.372718 3.775617 0.000000 3.257031 5.398036 5.300387 2.208852 3.510542 4.832596 2.768688 1.106941 2.783914 6.071461 7.389026 4.644162 6.714208 7.425363 7.618672 8.826596 8.987328 9.536419 3.711827 3.762919 5.072199 5.051486 3.804746 2.547317 1.789305 0.000000 2.621257 4.711555 4.201591 2.203329 2.768214 4.259015 2.813803 1.104405 3.504169 5.183628 6.633952 3.805695 5.529833 6.141060 6.506582 7.510024 7.807539 8.258715 2.992272 2.523646 4.545142 4.826131 3.820906 3.167417 1.791392 1.787906 0.000000 4.121937 5.436365 6.356134 2.206103 3.535188 4.176038 2.771694 2.733780 1.106613 5.641449 6.594518 5.235713 7.707661 8.744965 8.230257 10.080078 9.639489 10.490927 3.805071 4.361003 4.378320 3.858474 3.193684 2.529429 3.056809 2.525263 3.764474 0.000000 4.142394 4.669441 6.147260 2.219101 2.889937 2.859687 2.716714 3.511350 1.105135 4.328743 5.026673 4.855374 7.344125 8.550415 7.582338 9.778161 8.949406 9.965263 3.319742 3.878295 3.020264 2.305082 2.543674 3.017699 3.821202 3.784455 4.380683 1.788333 0.000000 4.676864 5.742502 6.736448 2.194667 2.772832 3.352971 3.465122 2.816991 1.105659 4.571942 5.573442 5.633762 8.011602 9.057910 8.459607 10.345337 9.828830 10.701900 2.597113 3.794302 3.978920 2.878796 3.773024 3.749221 2.609477 3.195439 3.825165 1.787118 1.786132 0.000000 4.634295 3.957485 4.897312 4.261296 2.790801 2.177350 4.679658 5.180429 5.129900 1.109167 2.180809 4.257401 5.369638 6.404148 5.287678 7.226138 6.262541 7.171473 3.124465 2.527587 2.510426 3.087300 4.448683 5.781059 5.365956 6.198045 5.041791 6.167992 5.021312 5.246793 0.000000 5.510761 5.254708 6.304521 4.265112 2.778233 2.182292 5.158809 5.134853 4.715448 1.109944 2.183032 5.509371 6.980578 8.000548 6.996936 8.908996 8.024711 8.927760 2.538633 3.059853 3.088031 2.535796 5.005536 6.176751 4.989694 6.170122 5.276505 5.814678 4.638652 4.472688 1.776265 0.000000 5.785609 4.274659 6.109724 5.393458 4.275570 2.836372 5.464961 6.733365 5.752483 2.195586 1.106167 5.178189 6.418839 7.682692 5.836449 8.344087 6.694143 7.913054 4.790391 4.453846 2.607578 3.142309 4.734353 6.462427 7.028491 7.581717 6.856685 6.752630 5.145217 5.996257 2.543983 3.107632 0.000000 6.516667 5.505880 7.295783 5.401028 4.271843 2.843612 5.886643 6.703212 5.388120 2.198393 1.106746 6.256983 7.826209 9.066446 7.429893 9.847600 8.375399 9.543521 4.433254 4.782237 3.172822 2.602080 5.266997 6.824578 6.749172 7.563776 7.037122 6.433744 4.773604 5.332354 3.107932 2.549360 1.786211 0.000000 6.837231 5.659352 7.110334 6.150662 4.762829 3.539474 6.581413 7.287490 6.526477 2.204499 1.105752 6.344985 7.382434 8.487723 6.905840 9.093221 7.647024 8.717901 4.905851 4.889397 3.811407 3.806639 6.051475 7.631308 7.343461 8.263032 7.365122 7.610445 6.084957 6.490080 2.529323 2.532096 1.787788 1.787671 0.000000 2.267305 3.217521 1.022481 4.554942 4.681514 5.437102 3.755434 4.544477 6.010682 6.057630 7.153149 2.035039 2.098247 2.565617 3.392535 3.971495 4.540613 4.785291 5.492665 3.844500 5.014054 6.375845 4.228157 4.184253 5.459118 4.873361 3.728354 6.305463 6.368308 6.743476 5.405297 6.671287 6.873532 7.917104 7.762664 0.000000 4.582041 4.927396 2.636503 6.813596 6.718402 7.367396 6.066379 6.691063 8.303705 7.655924 8.637750 4.019293 2.186040 1.097697 3.452295 2.175479 3.912743 3.442619 7.436777 5.734206 6.927546 8.394859 6.437837 6.479169 7.499422 7.032116 5.740680 8.624254 8.643049 8.982389 6.783558 8.256206 8.298963 9.550426 9.035297 2.326034 0.000000 4.172778 2.245404 2.745156 5.987340 5.575540 5.241698 5.004620 6.853744 7.096253 5.439341 5.731706 2.764494 2.177359 3.445189 1.091871 3.928148 2.186689 3.455526 6.572546 4.969201 4.359908 6.136358 4.556905 5.723417 7.701717 7.386052 6.410979 7.672199 6.856451 7.879567 4.783630 6.441580 4.965925 6.587187 6.205459 3.754445 4.351264 0.000000 6.792489 6.464335 4.594952 9.025967 8.716765 9.095037 8.229341 9.063751 10.497508 9.102241 9.822827 5.905160 3.443115 2.169080 3.931924 1.095646 3.436128 2.182061 9.444497 7.701976 8.565470 10.161360 8.394154 8.714370 9.839521 9.473993 8.125781 10.902945 10.702722 11.176387 8.115330 9.765772 9.362489 10.834578 10.025019 4.654744 2.495035 5.023745 0.000000 6.526820 4.751881 4.656903 8.425278 7.874395 7.483080 7.486603 9.189248 9.577936 7.340470 7.402277 5.136154 3.431302 3.910921 2.165290 3.433902 1.095885 2.177556 8.784842 7.153905 6.667642 8.398949 7.061657 8.173991 9.999421 9.744740 8.615833 10.173847 9.327235 10.317936 6.538766 8.292448 6.595481 8.346268 7.577630 5.508121 5.008618 2.506541 4.345456 0.000000 7.564856 6.414016 5.354520 9.701328 9.205323 9.157802 8.813554 10.118718 11.045726 8.984822 9.315931 6.340856 3.933953 3.442488 3.453345 2.183024 2.183634 1.095014 10.024018 8.291873 8.477008 10.178829 8.659057 9.419309 10.914122 10.627546 9.329165 11.571183 11.004205 11.757643 8.027117 9.794822 8.668854 10.337012 9.411058 5.860698 4.347652 4.360138 2.519454 2.514467 0.000000 0.6104987 0.1955397 0.1626186 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= 219 219 219 219 219 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 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= 11935 NPrTT= 59787 LenC2= 10471 LenP2D= 32954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.96D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.098225737463 -789.122284268821 -0.024058531358 -789.426752645721 -0.304468376899 -789.338739250830 0.088013394890 -789.540870643388 -0.202131392557 -789.566112424190 -0.025241780802 -789.567009310852 -0.000896886662 -789.567151200557 -0.000141889705 -789.567159804062 -0.000008603505 -789.566715984606 0.000443819456 -789.566716296041 -0.000000311435 -789.566716831731 -0.000000535691 -789.566717142958 -0.000000311226 -789.566717173951 -0.000000030993 -789.566717174821 -0.000000000870 -789.566717174973 -0.000000000152 -789.566717174984 -0.000000000011 -789.566717175 17 7.862094888652e+02 -4.512906223885e+03 1.599998804703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06665730e-01 4.58642826e-01 6.67954188e-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 7 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 1 1 1 1 1 0.002386749 0.007012136 0.007250600 -0.005844353 -0.037109382 -0.052334122 0.003625826 -0.009384442 -0.009850486 -0.001845414 0.006992670 -0.000330504 0.002316924 0.001252419 -0.001332359 0.003430095 -0.001581305 -0.001978543 -0.004082596 0.005586405 0.002019505 0.003240938 0.001201046 0.001760548 -0.002654874 -0.002466733 -0.001232238 0.000342641 0.000200033 -0.000018133 0.001536287 -0.005392736 -0.000586138 0.022786299 0.032476113 0.055373788 -0.014590784 0.014217915 0.006923068 -0.001453405 0.000105448 -0.000832852 -0.009686216 -0.003060352 -0.010833069 0.008105923 0.001640765 0.008036747 0.002541584 -0.005924155 -0.005547139 0.008986775 -0.007023658 -0.001767194 -0.001895776 0.000789502 0.000229816 0.000671418 -0.000495829 0.000407751 -0.002956160 -0.002563702 0.002958476 -0.002182083 -0.002180383 0.000853504 0.000136301 0.000570443 0.001110902 -0.008020586 0.000190389 -0.001863165 -0.005801914 -0.003664383 0.003851035 -0.001755265 0.007910096 -0.002296595 0.004013437 -0.001099117 0.002032511 0.000435140 0.007823838 -0.001282638 -0.000267827 -0.001533913 -0.005370358 -0.004198692 -0.002026104 0.004797976 0.001093410 0.000805918 0.000200264 -0.001685432 0.000444613 0.000916502 0.004839689 0.001810280 -0.002919050 -0.006256379 0.001567186 -0.003305220 0.000033194 -0.007305854 0.001280931 -0.003033424 -0.001055417 -0.003690138 -0.001732989 0.004928337 0.004790717 0.001704464 0.001299900 0.002784188 0.002975685 0.000380839 0.002716461 0.000092629 -0.002238025 -0.002704322 0.004648763 -0.003100806 -0.000221024 0.055373788 0.009461511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.576813780786 -789.576844527983 -0.000030747197 -789.576844591474 -0.000000063491 -789.576844635063 -0.000000043588 -789.576844672263 -0.000000037201 -789.576844677638 -0.000000005375 -789.576844677779 -0.000000000141 -789.576844677840 -0.000000000061 -789.576844678 8 7.854747486829e+02 -4.458917177249e+03 1.573450856773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 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 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 -18.800308 -18.753885 -14.048674 -10.052420 -9.959514 -9.946685 -9.916081 -9.911959 -9.910589 -9.907058 -9.903594 -9.901303 -9.885422 -9.884261 -9.880887 -9.879717 -9.876474 -9.871676 -1.009775 -0.930311 -0.874831 -0.773409 -0.748836 -0.700189 -0.686149 -0.678225 -0.638565 -0.629680 -0.616966 -0.578347 -0.562544 -0.559009 -0.520385 -0.507976 -0.500831 -0.478613 -0.468566 -0.441768 -0.429406 -0.414952 -0.403527 -0.400529 -0.393435 -0.390106 -0.388228 -0.375244 -0.373192 -0.366340 -0.349860 -0.340670 -0.337161 -0.335981 -0.326965 -0.321714 -0.313172 -0.307711 -0.305607 -0.298596 -0.290433 -0.285287 -0.277233 -0.268973 -0.266047 -0.260309 -0.245834 -0.233501 -0.228042 -0.197105 -0.045051 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13235 0.85937 0.94299 0.90299 1.03446 1.18267 1.20950 0.25227 0.37593 0.43090 1.13251 0.85919 0.97177 0.85868 1.24516 1.09950 1.04198 0.42273 0.36532 0.28054 1.15908 0.83119 0.82047 0.73766 0.99763 1.09194 1.04837 0.17061 0.33349 0.26966 1.17440 0.81402 0.72783 0.47928 0.84339 0.86468 0.85181 -0.04800 0.00341 -0.04708 1.17432 0.81414 0.72149 0.65755 0.91854 0.85107 0.88081 0.20509 0.05029 0.13706 1.17428 0.81422 0.72185 0.63147 0.92315 0.85764 0.88043 0.19693 0.05402 0.13869 1.17445 0.81403 0.74455 0.66306 0.71213 0.96281 0.89868 0.02977 0.20891 0.14277 1.17427 0.81425 0.72440 0.70710 0.92529 0.89981 0.87654 0.23704 0.20675 0.16065 1.17425 0.81427 0.72260 0.72026 0.87769 0.91559 0.91122 0.17152 0.22590 0.21693 1.17431 0.81427 0.72385 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0.26241 0.50709 0.19434 0.51603 0.25757 0.51572 0.25796 0.51565 0.25544 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 N 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 H H H H H -0.323429 -0.277389 -0.460091 0.336258 -0.410355 -0.392669 -0.351169 -0.726098 -0.750244 -0.349978 -0.702719 0.264650 0.479930 -0.444212 -0.355507 -0.195653 -0.210441 -0.257602 0.188710 0.198825 0.232996 0.194526 0.247675 0.213229 0.210340 0.204423 0.229043 0.208510 0.223913 0.219750 0.199638 0.186739 0.218357 0.206011 0.213356 0.328437 0.222038 0.298573 0.226403 0.226313 0.228913 0.00000 -9.38111659e-02 4.89363588e-01 7.26458188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2384 1.2438 1.8465 2.2391 -99.4588 -108.0905 -110.0151 -4.5385 3.9312 2.8971 6.3960 -2.2357 -4.1603 -4.5385 3.9312 2.8971 119.4462 24.4020 -0.1532 34.7828 -7.5867 16.2417 43.9520 7.7844 -10.2928 18.8593 -6475.0573 -1971.9942 -713.0026 191.1119 -19.2154 316.4294 -219.6028 -90.3443 -201.7868 -1426.6855 -1205.6014 -451.0296 -33.3802 -54.7963 122.4789 0 -789.5768447 7.106E-9 1.207E-5 4.7552603,-1.6621711,-3.0930892,-3.3742287,2.9227194,2.1539491 C01 [X(C15H23N1O2)] -0.0938112 0.4893636 0.7264582 @ 0.000010300 0.000007372 -0.000039408 -0.000007277 -0.000019997 -0.000032899 -0.000024956 -0.000022458 -0.000009224 0.000017279 -0.000028428 -0.000002465 -0.000012137 0.000024792 0.000004560 -0.000007908 -0.000011693 0.000002129 -0.000019634 -0.000004946 0.000020041 -0.000007439 0.000018379 0.000006713 -0.000028972 0.000003269 -0.000013293 0.000004243 0.000001740 0.000002510 0.000003882 -0.000015449 -0.000014994 0.000021617 0.000031584 0.000063386 0.000009580 0.000011270 -0.000001513 0.000010027 -0.000002105 0.000004724 0.000015271 -0.000002746 0.000000680 -0.000005313 0.000001709 -0.000004329 -0.000000581 0.000007353 0.000007277 -0.000006682 0.000004581 -0.000001974 0.000013049 -0.000001498 -0.000001900 -0.000002658 -0.000012236 0.000001672 0.000001364 0.000001504 -0.000000675 0.000005767 -0.000008958 0.000002122 0.000002578 0.000010887 0.000000874 0.000008208 -0.000003602 -0.000003971 0.000009544 0.000002721 -0.000007802 -0.000003808 -0.000013222 0.000002430 -0.000004563 -0.000003491 -0.000006002 0.000000666 -0.000010023 0.000004313 0.000005664 0.000003980 0.000014016 0.000007391 0.000005460 -0.000003964 -0.000003277 -0.000001421 -0.000003967 0.000002577 0.000001569 -0.000001303 -0.000006362 0.000000519 0.000009187 0.000010490 -0.000000592 0.000006058 -0.000001565 0.000010285 -0.000003295 0.000000433 0.000003330 0.000007429 -0.000001311 -0.000002539 -0.000006442 -0.000008380 0.000001509 0.000000716 -0.000003374 0.000000761 -0.000003217 0.000000229 0.000004929 0.000001800 -0.000003961 0.000005903 -0.000000001 226.16599999999988 AuxInfo=1/0/N:11,8,9,10,6,18,16,17,14,15,5,7,13,12,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000282988 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:11,8,9,10,6,18,16,17,14,15,5,7,13,12,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25823.inp" -scrdir="/scratch/" chk=000282988-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 000282988 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 14 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 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000141 0.000050 0.102953 0.026954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.508320e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.4147208197 226 524 226 68 68 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 0 226.16599999999988 AuxInfo=1/0/N:11,8,9,10,6,18,16,17,14,15,5,7,13,12,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365727 0.000000 2.250264 2.372058 0.000000 2.506530 3.881052 4.563695 0.000000 3.049205 3.746892 4.529729 1.560898 0.000000 3.813111 3.537169 5.002223 2.651654 1.546579 0.000000 1.488192 2.825066 3.640712 1.548761 2.568175 3.195212 0.000000 2.939739 4.915300 4.885098 1.552018 2.530187 3.966679 2.533721 0.000000 3.829585 4.893093 5.961923 1.552980 2.570112 3.120119 2.488100 2.530762 0.000000 4.891343 4.286406 5.562698 4.002435 2.563459 1.547067 4.587763 5.084450 4.555568 0.000000 5.997491 4.866564 6.502762 5.224901 3.947438 2.575000 5.607852 6.468627 5.528259 1.543699 0.000000 1.408843 1.256832 1.385121 3.529627 3.582953 3.893885 2.472727 4.207472 4.795542 4.698198 5.587968 0.000000 3.641891 3.033859 1.422126 5.877372 5.638042 5.890520 4.959814 6.255985 7.256037 6.179917 6.925737 2.524458 0.000000 4.630319 4.429059 2.426763 6.893432 6.674255 7.096967 6.060553 7.012588 8.346125 7.299882 8.122790 3.755678 1.421127 0.000000 4.408929 2.961505 2.497912 6.447288 6.052136 5.936745 5.487663 7.102410 7.692761 6.075096 6.511955 3.052514 1.420047 2.457970 0.000000 5.970414 5.431914 3.727529 8.204537 7.871971 8.150305 7.361896 8.384267 9.641273 8.183716 8.850282 4.967867 2.454035 1.409247 2.836306 0.000000 5.798611 4.324335 3.767712 7.834563 7.353808 7.168442 6.899412 8.457423 9.084801 7.118808 7.408924 4.459496 2.442555 2.815047 1.411768 2.439017 0.000000 6.471711 5.399300 4.259610 8.627357 8.179176 8.190636 7.733177 9.037305 9.980188 8.111450 8.537936 5.261646 2.838943 2.449412 2.462666 1.414492 1.413822 0.000000 3.999046 4.838124 5.448715 2.170847 1.110453 2.173172 3.505277 2.672955 2.840146 2.785673 4.218680 4.621290 6.536789 7.470639 6.999270 8.657614 8.255611 9.016911 0.000000 2.680754 3.412508 3.726969 2.179990 1.109944 2.175102 2.789580 2.748758 3.516170 2.762205 4.213826 3.036038 4.770206 5.709830 5.291037 6.894758 6.552006 7.269625 1.772642 0.000000 3.407685 2.608082 4.430572 2.908299 2.191220 1.107594 2.870918 4.332830 3.455468 2.170046 2.798960 3.220394 5.245963 6.551938 5.155181 7.566845 6.402628 7.511698 3.096961 2.548007 0.000000 4.538876 4.330149 5.963053 2.922325 2.191604 1.108754 3.601533 4.295455 2.796704 2.173648 2.787140 4.762071 6.899103 8.136419 6.905232 9.203827 8.142648 9.215644 2.525336 3.098350 1.783590 0.000000 2.113871 2.315500 3.846514 2.211326 2.821601 2.866527 1.104235 3.512023 2.775568 4.269582 5.029143 2.492522 4.989825 6.245184 5.229173 7.442504 6.617420 7.611966 3.850839 3.140963 2.240303 3.198409 0.000000 2.070757 3.603507 4.211033 2.193085 3.529227 4.202956 1.104982 2.772531 2.709859 5.648343 6.629143 3.177755 5.554279 6.567592 6.160390 7.894205 7.559659 8.337297 4.340866 3.797401 3.878716 4.446982 1.807811 0.000000 3.972970 5.798417 5.807438 2.197673 2.781828 4.223353 3.501615 1.105959 2.776917 5.177451 6.594844 5.157912 7.129911 7.844814 7.956158 9.190444 9.283654 9.848947 2.457877 3.128331 4.827234 4.424532 4.372718 3.775618 0.000000 3.257030 5.398036 5.300387 2.208852 3.510541 4.832596 2.768687 1.106940 2.783914 6.071461 7.389026 4.644162 6.714208 7.425363 7.618672 8.826596 8.987328 9.536419 3.711827 3.762919 5.072198 5.051486 3.804746 2.547317 1.789305 0.000000 2.621257 4.711556 4.201591 2.203328 2.768214 4.259016 2.813802 1.104404 3.504169 5.183629 6.633952 3.805695 5.529834 6.141061 6.506582 7.510025 7.807539 8.258716 2.992272 2.523646 4.545142 4.826131 3.820906 3.167416 1.791392 1.787905 0.000000 4.121937 5.436365 6.356134 2.206104 3.535188 4.176038 2.771694 2.733780 1.106613 5.641450 6.594519 5.235713 7.707661 8.744966 8.230257 10.080078 9.639489 10.490927 3.805071 4.361003 4.378321 3.858474 3.193684 2.529430 3.056810 2.525264 3.764474 0.000000 4.142394 4.669441 6.147260 2.219101 2.889936 2.859687 2.716714 3.511350 1.105135 4.328743 5.026673 4.855374 7.344126 8.550416 7.582338 9.778161 8.949405 9.965263 3.319741 3.878295 3.020264 2.305082 2.543674 3.017700 3.821201 3.784455 4.380682 1.788332 0.000000 4.676864 5.742501 6.736448 2.194667 2.772832 3.352972 3.465122 2.816992 1.105659 4.571942 5.573442 5.633763 8.011602 9.057910 8.459607 10.345337 9.828829 10.701900 2.597113 3.794303 3.978920 2.878797 3.773024 3.749222 2.609477 3.195439 3.825164 1.787118 1.786132 0.000000 4.634295 3.957484 4.897311 4.261296 2.790801 2.177350 4.679658 5.180429 5.129900 1.109166 2.180809 4.257401 5.369638 6.404148 5.287678 7.226138 6.262541 7.171474 3.124465 2.527587 2.510426 3.087299 4.448683 5.781059 5.365957 6.198044 5.041792 6.167992 5.021312 5.246793 0.000000 5.510760 5.254707 6.304520 4.265111 2.778232 2.182292 5.158808 5.134853 4.715448 1.109944 2.183033 5.509371 6.980577 8.000547 6.996934 8.908996 8.024710 8.927760 2.538633 3.059852 3.088030 2.535796 5.005535 6.176751 4.989694 6.170121 5.276505 5.814678 4.638651 4.472687 1.776264 0.000000 5.785609 4.274659 6.109724 5.393457 4.275570 2.836371 5.464961 6.733365 5.752483 2.195586 1.106166 5.178189 6.418839 7.682692 5.836449 8.344087 6.694143 7.913055 4.790390 4.453846 2.607577 3.142308 4.734353 6.462427 7.028492 7.581717 6.856685 6.752630 5.145217 5.996257 2.543983 3.107631 0.000000 6.516666 5.505879 7.295782 5.401028 4.271843 2.843611 5.886642 6.703212 5.388121 2.198392 1.106746 6.256983 7.826209 9.066445 7.429892 9.847600 8.375398 9.543520 4.433255 4.782236 3.172822 2.602080 5.266996 6.824579 6.749172 7.563775 7.037122 6.433744 4.773604 5.332353 3.107932 2.549360 1.786211 0.000000 6.837232 5.659352 7.110333 6.150662 4.762829 3.539474 6.581413 7.287491 6.526478 2.204499 1.105752 6.344985 7.382433 8.487723 6.905839 9.093220 7.647023 8.717900 4.905851 4.889397 3.811407 3.806639 6.051475 7.631309 7.343461 8.263032 7.365122 7.610446 6.084957 6.490080 2.529323 2.532097 1.787788 1.787671 0.000000 2.267304 3.217521 1.022481 4.554941 4.681513 5.437102 3.755434 4.544477 6.010682 6.057630 7.153149 2.035039 2.098247 2.565618 3.392535 3.971496 4.540613 4.785291 5.492664 3.844500 5.014053 6.375845 4.228158 4.184253 5.459118 4.873360 3.728354 6.305463 6.368308 6.743476 5.405297 6.671286 6.873531 7.917103 7.762664 0.000000 4.582041 4.927397 2.636504 6.813596 6.718402 7.367397 6.066379 6.691063 8.303706 7.655924 8.637750 4.019294 2.186040 1.097698 3.452296 2.175479 3.912744 3.442620 7.436777 5.734206 6.927546 8.394859 6.437839 6.479170 7.499423 7.032116 5.740681 8.624255 8.643049 8.982389 6.783559 8.256206 8.298964 9.550426 9.035297 2.326035 0.000000 4.172778 2.245405 2.745155 5.987340 5.575540 5.241698 5.004620 6.853744 7.096254 5.439341 5.731707 2.764494 2.177359 3.445189 1.091871 3.928148 2.186688 3.455525 6.572547 4.969201 4.359909 6.136358 4.556905 5.723417 7.701717 7.386052 6.410979 7.672199 6.856451 7.879568 4.783630 6.441580 4.965926 6.587187 6.205459 3.754445 4.351265 0.000000 6.792490 6.464335 4.594952 9.025967 8.716766 9.095037 8.229342 9.063752 10.497508 9.102241 9.822827 5.905160 3.443114 2.169080 3.931924 1.095646 3.436128 2.182061 9.444497 7.701976 8.565470 10.161360 8.394155 8.714370 9.839522 9.473993 8.125782 10.902946 10.702722 11.176388 8.115331 9.765771 9.362490 10.834578 10.025019 4.654744 2.495035 5.023745 0.000000 6.526820 4.751882 4.656904 8.425278 7.874395 7.483080 7.486604 9.189248 9.577937 7.340470 7.402277 5.136154 3.431302 3.910921 2.165290 3.433902 1.095885 2.177556 8.784842 7.153905 6.667642 8.398949 7.061658 8.173991 9.999421 9.744740 8.615834 10.173847 9.327235 10.317937 6.538767 8.292448 6.595482 8.346268 7.577630 5.508122 5.008618 2.506541 4.345455 0.000000 7.564856 6.414016 5.354520 9.701327 9.205323 9.157801 8.813554 10.118718 11.045726 8.984822 9.315931 6.340855 3.933953 3.442487 3.453345 2.183024 2.183634 1.095014 10.024018 8.291872 8.477007 10.178828 8.659057 9.419308 10.914122 10.627546 9.329165 11.571183 11.004205 11.757643 8.027117 9.794821 8.668854 10.337012 9.411057 5.860698 4.347652 4.360138 2.519453 2.514466 0.000000 C15H23NO2 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 0 226.16599999999988 AuxInfo=1/0/N:11,8,9,10,6,18,16,17,14,15,5,7,13,12,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s4;s4;s6;s10;s1s2s3;s3;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6104986 0.1955398 0.1626186 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= 11935 NPrTT= 59787 LenC2= 10471 LenP2D= 32954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.96D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.119897934269 -789.085832518058 0.034065416211 -789.400816001527 -0.314983483469 -789.307061281463 0.093754720064 -789.524881007348 -0.217819725885 -789.575711269649 -0.050830262301 -789.576577672278 -0.000866402629 -789.576880706378 -0.000303034099 -789.576897989376 -0.000017282998 -789.576900829807 -0.000002840432 -789.576862482451 0.000038347357 -789.576862981956 -0.000000499505 -789.576862823356 0.000000158600 -789.576863108374 -0.000000285018 -789.576863128263 -0.000000019889 -789.576863129209 -0.000000000946 -789.576863129226 -0.000000000016 -789.576863129254 -0.000000000028 -789.576863129 18 7.854746577415e+02 -4.458916810168e+03 1.573450568477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860147. 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= 25651 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= 1.07D-14 1.00D-09 XBig12= 3.45D+02 1.30D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.81D+01 2.17D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.14D-01 8.34D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 7.33D-05 7.53D-04. 60 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.47D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.71D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 5.73D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 559 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.690 -21.359 169.699 -18.150 -19.693 131.246 367.936 -34.821 292.461 -41.690 -63.124 238.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3035.100S 2018-03-30T18:30:54.000+02:00 -18.80031 -18.75390 -14.04868 -10.05243 -9.95952 -9.94668 -9.91608 -9.91196 -9.91059 -9.90706 -9.90360 -9.90131 -9.88542 -9.88426 -9.88089 -9.87972 -9.87648 -9.87167 -1.00978 -0.93032 -0.87484 -0.77341 -0.74884 -0.70019 -0.68615 -0.67823 -0.63856 -0.62968 -0.61697 -0.57835 -0.56254 -0.55901 -0.52039 -0.50798 -0.50083 -0.47861 -0.46856 -0.44177 -0.42941 -0.41495 -0.40353 -0.40053 -0.39344 -0.39011 -0.38823 -0.37525 -0.37319 -0.36634 -0.34986 -0.34067 -0.33717 -0.33598 -0.32696 -0.32172 -0.31317 -0.30771 -0.30561 -0.29860 -0.29043 -0.28529 -0.27724 -0.26897 -0.26605 -0.26031 -0.24584 -0.23351 -0.22805 -0.19711 -0.04505 -0.03948 0.00515 0.04700 0.06285 0.07654 0.09303 0.09803 0.10364 0.10778 0.11192 0.11933 0.12245 0.12520 0.13169 0.13694 0.13993 0.14166 0.15010 0.15628 0.15986 0.16802 0.17076 0.17454 0.17851 0.18401 0.18715 0.18929 0.19252 0.19911 0.20441 0.20746 0.21630 0.22053 0.22258 0.23228 0.23696 0.24938 0.25575 0.26026 0.26526 0.26775 0.27325 0.28086 0.28548 0.28780 0.29372 0.29606 0.30464 0.31901 0.32089 0.32905 0.33020 0.33722 0.34813 0.35606 0.36039 0.36110 0.37225 0.37758 0.38390 0.38875 0.39468 0.39553 0.39863 0.40188 0.40911 0.41682 0.42753 0.43602 0.43717 0.44451 0.45840 0.47342 0.47713 0.48962 0.49248 0.50138 0.52080 0.52701 0.54345 0.56647 0.57568 0.59150 0.61081 0.61984 0.62036 0.63886 0.64826 0.65400 0.66886 0.70516 0.73038 0.76282 0.78046 0.80907 0.83126 0.84987 0.86746 0.87506 0.88910 0.89970 0.91062 0.92445 0.93704 0.96029 0.96200 0.97034 0.99486 1.01430 1.01611 1.03252 1.03897 1.06023 1.07379 1.09087 1.09412 1.10237 1.11236 1.13062 1.13578 1.14542 1.16053 1.17259 1.19551 1.19937 1.21191 1.22334 1.25336 1.26890 1.29261 1.31154 1.32659 1.33119 1.38159 1.45031 1.49278 1.52139 1.70845 1.76931 22.28597 22.38405 22.47718 22.54280 22.55555 22.55596 22.61570 22.63054 22.63726 22.64727 22.67131 22.67276 22.68636 22.70165 22.76856 31.49275 41.52846 41.54458 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 N 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 H H H H H -0.323368 -0.277279 -0.460029 0.336255 -0.410019 -0.392915 -0.351229 -0.726140 -0.750225 -0.349851 -0.702756 0.264406 0.479877 -0.444225 -0.355574 -0.195663 -0.210403 -0.257588 0.188626 0.198799 0.233047 0.194555 0.247669 0.213228 0.210355 0.204437 0.229039 0.208494 0.223901 0.219744 0.199632 0.186733 0.218361 0.206015 0.213355 0.328442 0.222043 0.298628 0.226403 0.226312 0.228909 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 O O N C C C C C C C C C C C C C C C -0.323368 -0.277279 -0.131587 0.336255 -0.022593 0.034687 0.109667 -0.082309 -0.098085 0.036514 -0.065025 0.264406 0.479877 -0.222182 -0.056946 0.030739 0.015909 -0.028679 0.00000 1.45383354e-01 -6.82731353e-01 5.37404472e-01 2.37690371e+02 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