Gaussian 09 GINC-KIMIK2021 CBGUSER 000103381 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:13,12,8,9,7,14,11,10,5,15,6,4,3,2,1/E:(3,4)/CRV:7.3,10.3,11.3,15.1/rA:39O1CCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s5;s2;s2;s4;s6s7;s4;s6;s10;s1s14;s3;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10034.inp" -scrdir="/scratch/" chk=000103381.chk nprocshared=4 mem=7GB #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 000103381 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 16 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 1 15.9949146 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 1.0078250 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 3 5 8 9 4 6 16 10 12 17 7 18 19 11 13 11 20 21 22 23 24 25 26 27 14 28 29 30 31 32 33 34 35 36 15 37 38 39 1.2262 1.5705 1.5464 1.5489 1.5422 1.5381 1.5253 1.1 1.5361 1.5277 1.0959 1.5297 1.1021 1.0823 1.345 1.504 1.4981 1.097 1.0963 1.0941 1.0962 1.0962 1.0957 1.0966 1.0943 1.5273 1.0817 1.0928 1.0872 1.0915 1.094 1.0982 1.0913 1.0935 1.0977 1.5106 1.0942 1.0954 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 3 3 3 5 5 8 2 2 2 4 4 6 3 3 3 10 10 12 2 2 2 7 7 18 3 3 11 5 5 5 11 11 20 2 2 2 22 22 23 2 2 2 25 25 26 4 4 4 14 14 28 6 6 7 4 4 4 31 31 32 6 6 6 34 34 35 10 10 10 15 15 37 1 1 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 5 8 9 8 9 9 4 6 16 6 16 16 10 12 17 12 17 17 7 18 19 18 19 19 11 13 13 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 29 28 29 29 7 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 14 39 39 109.5507 109.6449 112.0951 110.0091 108.719 106.7765 113.6621 112.2026 106.0536 108.8591 107.8188 107.9761 112.1126 109.4164 109.7171 110.1704 109.2197 106.0208 113.2568 106.9137 117.75 105.6753 111.1855 100.3959 122.0955 116.9697 120.9146 114.2248 109.7192 108.9267 108.1515 109.1394 106.3875 112.8333 111.1129 110.7279 107.3491 107.1455 107.417 111.0785 110.8627 112.5167 107.4653 108.2918 106.3794 113.5635 109.5739 113.2291 100.8992 109.0638 109.7961 124.3759 119.4147 116.1937 113.834 112.894 108.8071 110.9703 104.9487 104.6251 112.4462 112.3165 109.6349 110.66 106.0563 105.2818 112.517 111.5505 110.6715 105.6962 107.9721 108.1912 124.8145 120.3276 114.8569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 5 5 5 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 2 2 2 6 6 6 16 16 16 2 2 4 4 16 16 3 3 3 12 12 12 17 17 17 3 3 3 10 10 10 17 17 17 2 2 2 18 18 18 19 19 19 3 3 13 13 3 3 3 11 11 11 5 5 20 20 21 21 4 4 4 28 28 28 29 29 29 10 10 37 37 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 4 6 16 4 6 16 4 6 16 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 12 17 10 12 17 10 12 17 11 13 11 13 11 13 14 28 29 14 28 29 14 28 29 31 32 33 31 32 33 31 32 33 11 20 21 11 20 21 11 20 21 7 30 7 30 34 35 36 34 35 36 6 30 6 30 6 30 15 37 38 15 37 38 15 37 38 1 39 1 39 1 39 -76.5819 47.475 165.1405 162.6003 -73.3428 44.3227 44.1964 168.2533 -74.0812 -56.1687 -172.1492 75.9435 64.428 -51.5525 -163.4598 -178.9738 65.0456 -46.8616 56.8625 177.4868 -63.2259 -63.6774 56.9468 176.2341 178.5148 -60.861 58.4263 52.386 171.7998 -69.2087 173.6442 -66.9419 52.0496 -67.7034 51.7104 170.7019 65.9131 -171.5496 -55.6256 -59.9355 62.6018 178.5258 -176.8303 -54.293 61.6309 -21.1878 157.1877 105.5024 -76.1221 -137.7031 40.6724 176.9601 -71.0768 51.8636 54.8517 166.8148 -70.2448 -61.2163 50.7468 173.6872 -88.1443 39.5362 155.2172 35.5446 163.2251 -81.0939 153.6014 -78.718 36.963 36.4027 -85.2093 158.7032 153.1142 31.5021 -84.5853 -98.8405 139.5475 23.46 0.5408 179.0443 -177.7716 0.7319 98.7919 -26.8149 -143.4904 -82.8122 151.5811 34.9055 -7.9144 173.5384 114.5569 -63.9903 -130.0986 51.3542 -176.6012 -58.0074 62.5072 66.2572 -175.149 -54.6344 -49.3025 69.2914 -170.194 1.6479 -178.7211 -120.3262 59.3048 124.0746 -56.2944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9154 LenP2D= 30602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.37D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00140 0.00208 0.00244 0.00302 0.00353 0.00446 0.00524 0.00631 0.01026 0.01116 0.01419 0.01635 0.03010 0.03363 0.03476 0.03553 0.03685 0.04164 0.04558 0.04652 0.04808 0.04867 0.05023 0.05085 0.05182 0.05266 0.05339 0.05349 0.05449 0.05507 0.05536 0.05601 0.05741 0.05980 0.06147 0.07043 0.07101 0.07358 0.08294 0.08392 0.08570 0.09586 0.09985 0.10874 0.12319 0.12762 0.13366 0.15155 0.15825 0.15885 0.15917 0.15979 0.15995 0.16000 0.16002 0.16010 0.16028 0.16035 0.16059 0.16077 0.16128 0.16689 0.18020 0.19159 0.20947 0.21902 0.22027 0.22375 0.22939 0.23890 0.25878 0.26981 0.27803 0.28475 0.28628 0.29092 0.29489 0.29697 0.30297 0.31243 0.31701 0.31952 0.32498 0.33173 0.33244 0.33678 0.33780 0.33862 0.33932 0.34044 0.34063 0.34090 0.34095 0.34117 0.34129 0.34171 0.34278 0.34322 0.34394 0.34395 0.34524 0.34690 0.34730 0.35100 0.35120 0.35748 0.36951 0.38770 0.53653 0.90477 RFO step: Lambda=-7.44361263D-09. 1 2 0.00048699 0.00000014 0.00000012 0.00000001 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 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 A74 A75 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.37029 2.98595 2.93906 2.94197 2.93294 3.00590 2.90178 2.10391 2.93666 2.93295 2.09409 2.92285 2.09471 2.09282 2.57446 2.87088 2.86561 2.10054 2.09564 2.08479 2.09153 2.09214 2.09254 2.09103 2.08898 2.91148 2.08666 2.09019 2.07958 2.08927 2.08997 2.09040 2.09306 2.09474 2.08712 2.86951 2.09982 2.10527 2.12254 1.90952 1.89260 1.96444 1.92277 1.90697 1.86709 2.01247 1.93209 1.83914 1.96284 1.83826 1.86601 1.99376 1.93248 1.86347 1.94908 1.86130 1.85473 1.96465 1.91157 1.89674 1.91721 1.91384 1.85659 2.12565 2.04855 2.10890 1.97296 1.91774 1.92019 1.89112 1.91819 1.83863 1.95384 1.92870 1.92822 1.88909 1.88245 1.87916 1.94465 1.91536 1.96769 1.87814 1.88722 1.86703 1.97322 1.92542 1.92705 1.89298 1.90506 1.83465 2.18043 2.07274 2.02904 1.94729 1.93256 1.95306 1.87707 1.87938 1.87084 1.95691 1.93737 1.94436 1.85850 1.87641 1.88632 2.00548 1.95755 1.93774 1.86490 1.86195 1.82454 2.18785 2.09941 1.99591 -1.35694 0.89601 2.90740 2.82866 -1.20157 0.80982 0.76661 3.01956 -1.25223 -1.03736 3.10760 1.08609 1.04165 -1.09658 -3.11808 3.08800 0.94978 -1.07173 0.92059 3.02766 -1.17771 -1.16871 0.93835 3.01617 3.04353 -1.13259 0.94523 0.82715 2.90552 -1.29855 2.95215 -1.25266 0.82645 -1.24985 0.82852 2.90763 1.71268 -2.35204 -0.34028 -0.52506 1.69340 -2.57802 -2.55115 -0.33269 1.67907 -0.42569 2.70154 1.85360 -1.30235 -2.42022 0.70702 -2.93692 -0.81391 1.20641 1.13639 -3.02378 -1.00347 -0.88272 1.24030 -3.02257 -1.13176 0.95833 3.04436 1.11109 -3.08201 -0.99598 3.13421 -1.05889 1.02714 0.65147 -1.46343 2.80310 2.78653 0.67163 -1.34503 -1.46224 2.70605 0.68939 0.04459 3.13667 -3.08216 0.00993 1.10305 -0.97317 -3.07626 -2.05275 2.15421 0.05112 -0.15027 3.03972 1.97962 -1.11357 -2.30300 0.88698 2.98479 -1.16406 0.87004 0.84362 2.97795 -1.27113 -1.14634 0.98800 3.02210 -0.02306 3.12288 -2.20663 0.93931 2.13258 -1.00467 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00018 0.00002 -0.00014 0.00000 -0.00017 0.00015 0.00009 0.00008 0.00025 0.00019 0.00017 0.00018 0.00013 0.00011 0.00022 0.00019 0.00022 0.00020 0.00017 0.00019 0.00023 0.00020 0.00023 0.00020 0.00024 0.00023 0.00022 0.00026 0.00025 0.00028 0.00032 0.00031 0.00006 -0.00013 0.00024 0.00005 0.00018 0.00020 0.00018 0.00001 0.00003 0.00001 -0.00016 0.00002 -0.00017 0.00001 -0.00019 -0.00001 0.00014 0.00003 0.00005 0.00019 0.00008 0.00010 0.00023 0.00012 0.00014 0.00061 0.00051 0.00071 0.00060 0.00070 0.00059 -0.00001 0.00006 0.00000 -0.00003 0.00002 -0.00006 0.00002 0.00000 0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00004 0.00002 -0.00007 0.00006 -0.00006 -0.00002 0.00003 -0.00005 0.00000 0.00004 0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00003 0.00000 0.00004 0.00000 0.00007 -0.00007 -0.00004 -0.00003 0.00006 -0.00007 0.00008 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00000 0.00007 -0.00006 0.00005 -0.00007 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00009 0.00011 -0.00012 0.00012 0.00002 -0.00001 0.00001 0.00000 -0.00034 -0.00020 -0.00025 -0.00031 -0.00017 -0.00022 -0.00031 -0.00017 -0.00022 -0.00010 -0.00010 -0.00015 -0.00011 -0.00011 -0.00016 -0.00011 -0.00011 -0.00016 -0.00010 -0.00009 -0.00010 -0.00013 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00033 -0.00030 -0.00030 -0.00028 -0.00026 -0.00025 -0.00031 -0.00029 -0.00028 -0.00021 -0.00017 -0.00023 -0.00033 -0.00029 -0.00035 -0.00031 -0.00027 -0.00033 0.00020 0.00003 0.00032 0.00016 0.00028 0.00011 -0.00020 -0.00029 -0.00030 -0.00019 -0.00027 -0.00028 -0.00018 -0.00027 -0.00028 -0.00007 -0.00008 -0.00010 -0.00005 -0.00006 -0.00007 -0.00003 -0.00004 -0.00006 0.00038 0.00052 0.00050 0.00038 0.00051 0.00049 0.00045 0.00059 0.00056 0.00015 -0.00005 0.00032 0.00012 0.00074 0.00071 0.00075 0.00058 0.00055 0.00059 -0.00045 -0.00025 -0.00056 -0.00037 -0.00055 -0.00035 0.00035 0.00010 0.00014 0.00043 0.00018 0.00021 0.00047 0.00021 0.00025 0.00113 0.00100 0.00136 0.00123 0.00133 0.00120 2.37028 2.98602 2.93906 2.94194 2.93296 3.00584 2.90180 2.10391 2.93670 2.93298 2.09409 2.92282 2.09470 2.09281 2.57448 2.87090 2.86560 2.10057 2.09562 2.08480 2.09154 2.09213 2.09253 2.09103 2.08898 2.91149 2.08666 2.09018 2.07958 2.08927 2.08997 2.09038 2.09306 2.09474 2.08711 2.86952 2.09984 2.10523 2.12255 1.90957 1.89258 1.96442 1.92274 1.90698 1.86711 2.01251 1.93210 1.83907 1.96290 1.83820 1.86599 1.99378 1.93243 1.86347 1.94912 1.86130 1.85471 1.96459 1.91158 1.89672 1.91724 1.91384 1.85664 2.12565 2.04862 2.10882 1.97291 1.91771 1.92024 1.89106 1.91826 1.83863 1.95383 1.92870 1.92821 1.88911 1.88245 1.87916 1.94463 1.91540 1.96765 1.87814 1.88723 1.86703 1.97329 1.92536 1.92709 1.89291 1.90507 1.83465 2.18045 2.07271 2.02903 1.94730 1.93254 1.95306 1.87707 1.87939 1.87083 1.95694 1.93738 1.94432 1.85851 1.87642 1.88631 2.00544 1.95746 1.93785 1.86478 1.86207 1.82456 2.18785 2.09942 1.99591 -1.35728 0.89581 2.90715 2.82835 -1.20174 0.80960 0.76630 3.01939 -1.25246 -1.03746 3.10749 1.08594 1.04154 -1.09669 -3.11824 3.08790 0.94966 -1.07189 0.92049 3.02757 -1.17781 -1.16884 0.93824 3.01605 3.04340 -1.13270 0.94511 0.82682 2.90521 -1.29885 2.95187 -1.25292 0.82620 -1.25016 0.82823 2.90735 1.71248 -2.35222 -0.34051 -0.52538 1.69311 -2.57837 -2.55146 -0.33297 1.67874 -0.42550 2.70157 1.85392 -1.30219 -2.41994 0.70713 -2.93712 -0.81419 1.20611 1.13620 -3.02405 -1.00375 -0.88290 1.24003 -3.02285 -1.13183 0.95824 3.04426 1.11105 -3.08206 -0.99605 3.13418 -1.05893 1.02708 0.65186 -1.46291 2.80360 2.78690 0.67214 -1.34454 -1.46179 2.70663 0.68995 0.04474 3.13662 -3.08184 0.01005 1.10379 -0.97246 -3.07551 -2.05217 2.15476 0.05171 -0.15072 3.03947 1.97906 -1.11394 -2.30355 0.88663 2.98514 -1.16396 0.87018 0.84405 2.97813 -1.27091 -1.14587 0.98821 3.02235 -0.02193 3.12388 -2.20527 0.94054 2.13391 -1.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002387 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.089818e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 3 5 8 9 4 6 16 10 12 17 7 18 19 11 13 11 20 21 22 23 24 25 26 27 14 28 29 30 31 32 33 34 35 36 15 37 38 39 1.2543 1.5801 1.5553 1.5568 1.552 1.5907 1.5356 1.1133 1.554 1.5521 1.1081 1.5467 1.1085 1.1075 1.3623 1.5192 1.5164 1.1116 1.109 1.1032 1.1068 1.1071 1.1073 1.1065 1.1054 1.5407 1.1042 1.1061 1.1005 1.1056 1.106 1.1062 1.1076 1.1085 1.1045 1.5185 1.1112 1.1141 1.1232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 3 3 3 5 5 8 2 2 2 4 4 6 3 3 3 10 10 12 2 2 2 7 7 18 3 3 11 5 5 5 11 11 20 2 2 2 22 22 23 2 2 2 25 25 26 4 4 4 14 14 28 6 6 7 4 4 4 31 31 32 6 6 6 34 34 35 10 10 10 15 15 37 1 1 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 5 8 9 8 9 9 4 6 16 6 16 16 10 12 17 12 17 17 7 18 19 18 19 19 11 13 13 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 29 28 29 29 7 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 14 39 39 109.4076 108.4378 112.5542 110.1668 109.2613 106.9766 115.3058 110.7004 105.3752 112.4623 105.3245 106.9145 114.2339 110.7229 106.769 111.6738 106.6444 106.2684 112.5661 109.525 108.6754 109.8478 109.6548 106.375 121.7906 117.3734 120.8309 113.0421 109.8787 110.0185 108.3534 109.904 105.3455 111.9471 110.5064 110.4788 108.237 107.8562 107.6681 111.4202 109.7421 112.7403 107.6094 108.1298 106.973 113.0574 110.3184 110.4117 108.4599 109.1517 105.1177 124.9292 118.7593 116.2552 111.5713 110.7278 111.9019 107.5483 107.6808 107.1911 112.1228 111.0033 111.4037 106.4844 107.5102 108.078 114.9054 112.1591 111.0245 106.8508 106.6819 104.5383 125.3548 120.2873 114.3574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 5 5 5 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 2 2 2 6 6 6 16 16 16 2 2 4 4 16 16 3 3 3 12 12 12 17 17 17 3 3 3 10 10 10 17 17 17 2 2 2 18 18 18 19 19 19 3 3 13 13 3 3 3 11 11 11 5 5 20 20 21 21 4 4 4 28 28 28 29 29 29 10 10 37 37 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 4 6 16 4 6 16 4 6 16 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 12 17 10 12 17 10 12 17 11 13 11 13 11 13 14 28 29 14 28 29 14 28 29 31 32 33 31 32 33 31 32 33 11 20 21 11 20 21 11 20 21 7 30 7 30 34 35 36 34 35 36 6 30 6 30 6 30 15 37 38 15 37 38 15 37 38 1 39 1 39 1 -77.7472 51.3375 166.5816 162.0703 -68.845 46.3991 43.9235 173.0081 -71.7477 -59.4363 178.0522 62.2283 59.6823 -62.8292 -178.6531 176.9296 54.4181 -61.4058 52.746 173.4721 -67.4777 -66.9624 53.7638 172.814 174.3813 -64.8925 54.1576 47.3922 166.4739 -74.4014 169.1459 -71.7724 47.3523 -71.6112 47.4705 166.5952 98.1296 -134.7621 -19.4964 -30.0835 97.0248 -147.7095 -146.1703 -19.062 96.2037 -24.3905 154.787 106.2035 -74.619 -138.6685 40.509 -168.2732 -46.6334 69.122 65.1104 -173.2498 -57.4944 -50.5759 71.0639 -173.1807 -64.845 54.9081 174.4287 63.6609 -176.586 -57.0654 179.5769 -60.6699 58.8506 37.3265 -83.8483 160.6057 159.6562 38.4814 -77.0646 -83.7801 155.0451 39.4991 2.5549 179.7182 -176.5945 0.5688 63.2001 -55.7586 -176.2566 -117.614 123.4272 2.9292 -8.6099 174.1629 113.4241 -63.8031 -131.9524 50.8204 171.0158 -66.6958 49.8499 48.3357 170.6241 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:13,12,8,9,7,14,11,10,5,15,6,4,3,2,1/E:(3,4)/CRV:7.3,10.3,11.3,15.1/rA:39O1CCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s5;s2;s2;s4;s6s7;s4;s6;s10;s1s14;s3;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.487348 0.000000 5.225192 1.570522 0.000000 4.351156 2.602181 1.538118 0.000000 4.628348 1.546448 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0.72673 0.62889 0.89112 0.91388 0.90232 0.07838 0.21033 0.16384 1.17465 0.81395 0.79857 0.46421 0.96858 0.70521 0.80852 0.14143 0.12986 0.08086 0.52127 0.26436 0.52550 0.23545 0.51892 0.27843 0.52752 0.22713 0.51737 0.26199 0.51624 0.26245 0.51623 0.23606 0.51559 0.27237 0.51576 0.27542 0.51589 0.26840 0.51496 0.26479 0.51879 0.26250 0.52831 0.27036 0.51527 0.21811 0.52246 0.25789 0.51922 0.25883 0.51744 0.26113 0.51852 0.25809 0.51695 0.25708 0.51681 0.26684 0.51472 0.24901 0.51382 0.23299 0.51221 0.25470 0.52043 0.30777 -0.0889 1.2831 2.3594 2.6872 -93.9032 -94.5667 -95.1960 5.0319 8.0591 -2.5776 0.6521 -0.0114 -0.6407 5.0319 8.0591 -2.5776 33.9934 -6.6976 -15.3403 -4.5582 14.2025 26.3481 -6.0564 3.3559 -2.9712 -13.7883 -2377.3536 -1221.9541 -942.9206 29.3016 89.2128 -20.4794 -0.1534 9.5453 4.7777 -622.6077 -595.3331 -365.1736 -35.0024 4.9829 -4.9173 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 0 184.14919999999995 AuxInfo=1/0/N:13,12,8,9,7,14,11,10,5,15,6,4,3,2,1/E:(3,4)/CRV:7.3,10.3,11.3,15.1/rA:39O1CCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s5;s2;s2;s4;s6s7;s4;s6;s10;s1s14;s3;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.074281 0.000000 5.402102 1.580099 0.000000 4.447283 2.678728 1.590653 0.000000 5.423524 1.555284 2.559064 3.321911 0.000000 5.213764 2.563197 1.535557 2.598958 2.924097 0.000000 5.416523 2.580210 3.040706 4.004544 1.546708 2.553662 0.000000 7.450170 1.556826 2.544887 3.983244 2.551887 3.090792 3.046401 0.000000 6.627629 1.552045 2.605152 3.050578 2.533834 3.948857 3.930142 2.498711 0.000000 2.917343 3.613020 2.640903 1.554011 3.613153 2.909845 3.962046 4.984675 4.183365 0.000000 5.191744 2.883435 2.533392 3.554866 2.554969 1.362345 1.516414 3.283252 4.389683 3.489553 0.000000 5.264855 3.872181 2.585765 1.552050 4.792604 3.472588 5.395798 4.904666 4.041201 2.570088 4.686824 0.000000 5.698862 3.925771 2.609813 3.317350 4.442644 1.519204 3.942156 4.235855 5.188511 3.544807 2.507072 3.573318 0.000000 2.466424 4.831063 4.004755 2.581493 4.769661 4.445722 5.296045 6.302650 5.020914 1.540690 4.984923 3.134518 4.954323 0.000000 1.254302 5.920036 5.193800 3.950825 5.512208 5.329114 5.809435 7.385928 6.226161 2.578748 5.576520 4.581212 5.805695 1.518481 0.000000 6.332620 2.160809 1.113341 2.169280 3.477035 2.142956 3.944521 2.598609 2.889086 3.471784 3.312060 2.497699 2.704221 4.724117 6.026971 0.000000 4.741546 2.644822 2.185241 1.108146 3.260420 3.452599 4.312592 4.076969 2.455189 2.151615 4.228118 2.144869 4.359781 2.711092 4.101314 2.717581 0.000000 6.225563 2.190891 3.525776 4.280496 1.108475 3.963657 2.187519 2.810077 2.720189 4.618200 3.477914 5.727971 5.478477 5.636864 6.318424 4.318448 4.020330 0.000000 4.523238 2.179102 2.791713 2.983429 1.107475 3.257784 2.184287 3.505421 2.764342 2.967330 3.005577 4.529188 4.705647 3.898966 4.549879 3.825210 2.788580 1.774091 0.000000 6.496737 3.031773 3.727867 4.914216 2.190221 3.209546 1.111560 2.942581 4.359671 5.029957 2.143964 6.235249 4.487762 6.388612 6.919343 4.446751 5.191518 2.401696 3.071537 0.000000 4.974548 3.512534 3.896746 4.567644 2.190079 3.322975 1.108964 4.123568 4.709714 4.161376 2.162020 6.015402 4.601629 5.330905 5.553797 4.890533 4.838766 2.643624 2.404366 1.765728 0.000000 7.475660 2.219159 2.744534 4.316024 2.878545 2.705878 2.774476 1.103226 3.484473 5.130442 2.726253 5.203763 3.703866 6.575153 7.558414 2.817080 4.654683 3.278211 3.878670 2.501438 3.869197 0.000000 8.049034 2.203617 3.519080 4.846504 2.751523 4.036694 3.323791 1.106792 2.778719 5.767509 3.955433 5.868596 5.261831 7.015275 8.024491 3.664753 4.768178 2.554402 3.768153 2.969487 4.295748 1.790626 0.000000 8.107554 2.203504 2.846806 4.201100 3.516214 3.600041 4.092007 1.107112 2.687628 5.436312 4.101777 4.803956 4.476041 6.693166 7.914890 2.451697 4.276889 3.783279 4.351038 4.018276 5.179642 1.786571 1.787309 0.000000 7.168294 2.211402 2.778809 3.124273 3.505649 4.253316 4.772234 2.850308 1.107322 4.511742 4.964995 3.690055 5.254177 5.284078 6.637377 2.648542 2.573846 3.787799 3.725273 5.183504 5.627471 3.827307 3.296218 2.593191 0.000000 7.467183 2.189397 3.546796 4.140180 2.869120 4.745441 4.266207 2.621343 1.106528 5.188367 4.982261 5.137119 6.045826 6.005416 7.125992 3.782708 3.520103 2.614151 3.268445 4.467686 5.022628 3.688456 2.444463 2.832106 1.786596 0.000000 6.006547 2.226491 3.008838 2.908008 2.716426 4.341032 4.208718 3.483364 1.105443 3.812600 4.737853 3.986749 5.592953 4.365225 5.510631 3.496644 2.019589 2.913116 2.494442 4.821141 4.779291 4.382568 3.727639 3.767996 1.791637 1.777798 0.000000 2.710815 3.371898 2.797016 2.196797 2.918642 2.869765 3.171216 4.752519 4.083551 1.104211 3.004527 3.524519 3.827500 2.161105 2.734200 3.828532 2.563253 3.877419 2.173324 4.277818 3.189093 4.862825 5.391520 5.405594 4.665189 4.951265 3.696065 0.000000 2.964388 4.196409 2.971322 2.199393 4.222908 2.738229 4.200686 5.374236 5.003526 1.106083 3.363245 2.804109 2.941806 2.171473 2.875814 3.680034 3.079343 5.295862 3.742494 5.227713 4.379331 5.307708 6.246299 5.806279 5.262379 6.013502 4.786471 1.754926 0.000000 5.479623 3.964994 3.527977 4.468446 3.549589 2.123591 2.233148 4.178705 5.484445 4.196263 1.100464 5.472012 2.691968 5.645858 6.045928 4.196480 5.230975 4.380452 3.962037 2.589495 2.535566 3.426194 4.799389 4.968307 6.038851 6.044243 5.830818 3.715620 3.827653 0.000000 5.394130 4.386454 2.885732 2.212003 5.263429 3.309598 5.573160 5.238918 4.849581 2.870272 4.589600 1.105595 2.945713 3.584116 4.861370 2.700187 3.086152 6.278726 5.089811 6.381147 6.187359 5.318145 6.283763 5.137810 4.522694 5.929814 4.915021 3.839852 2.658056 5.196122 0.000000 6.308505 3.870658 2.792066 2.201604 5.065178 3.906708 5.799955 4.685449 3.808601 3.532018 5.168812 1.105965 4.028715 4.109748 5.598749 2.310488 2.490724 5.892443 4.961880 6.511398 6.553998 5.100955 5.631364 4.349216 3.179137 4.836170 3.933113 4.372361 3.835618 6.012931 1.784051 0.000000 5.113649 4.726226 3.562957 2.216613 5.510524 4.432711 6.195494 5.882025 4.679785 2.823441 5.563737 1.106194 4.510657 2.798365 4.225248 3.574294 2.496326 6.408574 5.060432 7.107755 6.695980 6.244044 6.788579 5.794333 4.327820 5.766492 4.396577 3.863947 3.129905 6.327667 1.785746 1.780450 0.000000 5.175584 4.438618 2.938123 3.083701 4.947220 2.191376 4.607450 5.016351 5.516494 3.117311 3.236471 3.045742 1.107602 4.330929 5.172612 3.052085 4.189926 6.035439 4.978246 5.316486 5.139640 4.642018 6.062555 5.199645 5.510434 6.484477 5.749135 3.657595 2.333863 3.443351 2.234468 3.696425 3.819548 0.000000 6.698509 4.126672 2.867062 3.734748 4.950026 2.178052 4.589418 4.143993 5.281209 4.321279 3.257286 3.696593 1.108490 5.685725 6.688828 2.513197 4.710442 5.912347 5.343829 4.974089 5.397327 3.620072 5.211999 4.124469 5.152965 6.096079 5.839708 4.699909 3.828450 3.496739 3.036014 3.863690 4.708555 1.775472 0.000000 5.968665 4.696755 3.552903 4.292868 4.972027 2.180012 4.138878 4.865595 6.077712 4.255489 2.624889 4.621793 1.104455 5.647439 6.279848 3.731849 5.329543 5.969963 5.278061 4.568815 4.659101 4.137487 5.807920 5.210246 6.237922 6.863383 6.487268 4.378292 3.510647 2.335402 3.929704 5.124951 5.500533 1.784019 1.791197 0.000000 3.171097 5.470408 4.443065 2.921671 5.645502 4.917971 6.160861 6.873057 5.591528 2.213567 5.662257 2.884621 5.142523 1.111175 2.125728 4.950851 3.147020 6.549612 4.860917 7.232173 6.287028 7.138554 7.673767 7.116536 5.649856 6.632966 4.995347 3.101058 2.522307 6.283399 3.232319 3.866192 2.243404 4.342370 5.761669 5.880650 0.000000 3.150064 4.753835 4.219060 2.775943 4.707089 4.957061 5.523057 6.287294 4.614778 2.201464 5.468704 3.413756 5.666191 1.114058 2.125589 4.920774 2.438375 5.420114 3.762921 6.581393 5.583783 6.733258 6.889713 6.649870 4.891514 5.527752 3.784513 2.603753 3.104139 6.258699 4.134566 4.192158 2.995397 5.150894 6.308662 6.442761 1.759925 0.000000 2.062986 6.854817 6.162016 4.804498 6.476967 6.404800 6.873863 8.356690 6.988259 3.574733 6.691191 5.257951 6.838579 2.230293 1.123202 6.939483 4.817275 7.216424 5.465154 7.981203 6.592869 8.595680 8.972080 8.840844 7.347060 7.869625 6.174742 3.799306 3.897026 7.168458 5.592305 6.233914 4.696117 6.136028 7.680550 7.335944 2.490138 2.512261 0.000000 0.7570126 0.3823816 0.3696567 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9087 LenP2D= 30196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.41D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.758068812722 -621.914777765642 -0.156708952920 -622.101762404588 -0.186984638946 -621.324063688005 0.777698716583 -622.103382724211 -0.779319036206 -622.194526683121 -0.091143958910 -622.194821032670 -0.000294349549 -622.194951784369 -0.000130751700 -622.194954946298 -0.000003161929 -622.195173223306 -0.000218277007 -622.195173802624 -0.000000579319 -622.195173591214 0.000000211410 -622.195174021212 -0.000000429997 -622.195174034608 -0.000000013396 -622.195174035369 -0.000000000762 -622.195174035569 -0.000000000199 -622.195174035578 -0.000000000010 -622.195174036 17 6.197665286339e+02 -3.642908757374e+03 1.302620267168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49585678e-02 5.04824683e-01 9.28275312e-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 8 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 1 -0.009310055 -0.021435809 -0.036146980 0.007560485 -0.001353573 0.000357960 -0.005382785 -0.014933305 -0.006095086 0.004249342 0.008278188 -0.007355251 -0.026609795 -0.019179936 -0.007187512 -0.008183263 0.003279457 0.011746804 0.004856023 0.002594737 -0.002356913 0.002190940 0.001576881 -0.002911681 0.000674736 0.001534400 -0.000346817 0.015550321 -0.001251423 0.017677325 0.000333879 -0.006294204 -0.004139076 0.016864464 0.006346868 0.018881828 -0.012867040 0.004095359 -0.013255158 0.001176675 0.004347980 -0.009399195 0.003844396 0.014559336 0.027887111 -0.002942225 0.005509247 0.005211502 -0.001692262 -0.005820456 0.006316076 -0.006792195 -0.006126972 0.002011882 0.012074482 0.007709546 0.006166081 -0.006966368 -0.002894781 -0.004438653 0.003787526 -0.003812690 -0.006775738 -0.000092026 0.003832143 -0.006187462 -0.001326029 -0.006772549 0.000275400 -0.002030684 0.003600847 0.005869948 -0.001663617 0.004008621 0.006302618 -0.004261845 -0.005053726 -0.000933706 0.007080888 -0.000416432 0.001124798 -0.008715203 -0.011610362 -0.006054255 -0.004950593 0.000581560 -0.004868678 -0.000833468 0.004429592 -0.007992525 -0.002211469 0.003146574 -0.006936669 -0.005336028 0.003478365 -0.002179501 0.006192753 0.001562794 0.005083067 0.006245013 0.005906906 0.001866164 0.002133366 0.003598277 0.006164634 -0.002772366 0.001589743 -0.006679385 0.004965814 0.009465382 0.004842557 0.003491323 0.000394424 0.010058290 0.011666892 0.001528992 0.004396194 0.036146980 0.008567721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.220641268229 -622.220653926597 -0.000012658368 -622.220654027133 -0.000000100536 -622.220654046357 -0.000000019224 -622.220654078662 -0.000000032306 -622.220654079689 -0.000000001027 -622.220654079784 -0.000000000095 -622.220654079818 -0.000000000034 -622.220654080 8 6.188056223530e+02 -3.589036303060e+03 1.276190159403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765941 -9.988477 -9.910417 -9.905971 -9.901021 -9.896011 -9.894407 -9.888292 -9.888191 -9.883801 -9.882899 -9.881740 -9.881650 -9.878503 -9.872148 -0.956692 -0.766239 -0.728106 -0.702254 -0.687523 -0.662983 -0.611548 -0.607611 -0.599609 -0.596298 -0.545531 -0.514073 -0.495653 -0.484134 -0.439151 -0.426492 -0.415698 -0.411557 -0.404753 -0.392189 -0.379394 -0.378763 -0.367765 -0.359225 -0.351803 -0.349091 -0.345297 -0.338324 -0.333665 -0.327852 -0.322503 -0.312964 -0.310732 -0.304670 -0.299370 -0.288911 -0.282032 -0.278757 -0.260249 -0.251572 -0.245619 -0.204054 -0.191578 -0.072991 -0.001451 0.066782 0.084007 0.089354 0.094455 0.098973 0.103371 0.110162 0.116822 0.122052 0.122275 0.130152 0.131502 0.137435 0.138308 0.139624 0.151327 0.154058 0.162840 0.167518 0.171270 0.174989 0.180153 0.182585 0.192240 0.194986 0.198126 0.202999 0.209392 0.215600 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29.117618 15.956760 15.955593 15.960587 15.958790 15.957548 15.956029 15.957005 15.957573 15.957273 15.956395 15.955839 15.955711 15.956177 15.956079 2.683294 1.304432 1.374329 1.438109 1.423427 1.423870 1.352256 1.332890 1.437020 1.443279 1.395845 1.418796 1.334476 1.404389 1.104251 0.961970 1.179203 1.056212 1.077495 1.064128 1.410582 1.110271 1.111418 1.576799 1.133946 1.042967 1.074613 1.238031 1.238230 1.170631 1.184899 1.362472 1.307585 1.123451 1.271260 1.226771 1.269370 1.258081 1.349515 1.418260 1.380927 2.207429 1.210659 1.997823 1.398764 1.068191 1.101483 1.068326 1.029161 1.114880 1.141565 1.237368 1.063780 1.115620 1.059859 1.181361 1.173505 1.096517 1.168360 1.133413 1.075686 1.190299 0.960612 1.033686 1.064943 1.172720 1.133830 1.173127 1.220515 1.249896 1.089014 1.264430 1.257568 1.285833 1.157193 1.133730 1.507691 1.516877 1.484058 1.464940 1.462470 1.518118 1.453923 1.210463 1.331060 1.463113 1.806050 1.494947 1.454109 1.566757 1.685180 1.312896 1.536198 1.541299 1.878036 1.759022 1.935364 1.878456 1.968935 1.815710 2.043663 2.051559 2.343352 2.202380 1.955779 1.905588 1.883715 2.306868 2.055050 2.422201 2.107432 1.897383 2.910236 2.299581 2.118960 1.989596 2.134758 2.048835 2.070295 2.280256 1.974867 2.549149 2.120052 2.199599 2.458532 2.169847 2.296513 2.187045 2.812750 2.681801 2.904583 2.714183 3.048124 2.804399 3.043047 3.010881 2.956846 2.983738 3.032836 2.950640 2.731083 2.717150 2.673540 2.755701 2.628276 2.734412 2.739133 2.714698 2.712383 2.788495 2.754307 2.643963 2.699164 2.647941 2.776598 2.719476 2.854885 2.675590 2.716948 2.731007 2.800115 2.894198 2.860878 2.854056 3.120438 2.931083 3.064527 4.878364 57.412709 57.406590 57.411157 57.403629 57.404321 57.397784 57.396203 57.397973 57.385870 57.388758 57.389479 57.392117 57.394188 57.394317 105.848068 6.188056223530D+02 PT5036.900S 2017-07-29T22:29:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 H -0.177476 0.355976 -0.300100 -0.032055 -0.502865 0.417342 -0.472291 -0.796051 -0.812352 -0.397788 -0.396076 -0.807018 -0.847247 -0.503806 -0.085829 0.214363 0.239056 0.202650 0.245350 0.220642 0.221313 0.247716 0.212037 0.208820 0.215708 0.220245 0.218707 0.201333 0.266620 0.219656 0.221948 0.221428 0.223386 0.225963 0.216346 0.236270 0.253184 0.233095 0.171802 0.00000 -9.89601 -9.89441 -9.88829 -9.88819 -9.88380 -9.88290 -9.88174 -9.88165 -9.87850 -9.87215 -0.95669 -0.76624 -0.72811 -0.70225 -0.68752 -0.66298 -0.61155 -0.60761 -0.59961 -0.59630 -0.54553 -0.51407 -0.49565 -0.48413 -0.43915 -0.42649 -0.41570 -0.41156 -0.40475 -0.39219 -0.37939 -0.37876 -0.36776 -0.35922 -0.35180 -0.34909 -0.34530 -0.33832 -0.33366 -0.32785 -0.32250 -0.31296 -0.31073 -0.30467 -0.29937 -0.28891 -0.28203 -0.27876 -0.26025 -0.25157 -0.24562 -0.20405 -0.19158 -0.07299 -0.00145 0.06678 0.08401 0.08935 0.09445 0.09897 0.10337 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22.66518 22.67728 22.68444 22.69811 22.73217 22.74780 22.76650 41.49566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76594 -9.98848 -9.91042 -9.90597 -9.90102 -9.89601 -9.89441 -9.88829 -9.88819 -9.88380 -9.88290 -9.88174 -9.88165 -9.87850 -9.87215 -0.95669 -0.76624 -0.72811 -0.70225 -0.68752 -0.66298 -0.61155 -0.60761 -0.59961 -0.59630 -0.54553 -0.51407 -0.49565 -0.48413 -0.43915 -0.42649 -0.41570 -0.41156 -0.40475 -0.39219 -0.37939 -0.37876 -0.36776 -0.35922 -0.35180 -0.34909 -0.34530 -0.33832 -0.33366 -0.32785 -0.32250 -0.31296 -0.31073 -0.30467 -0.29937 -0.28891 -0.28203 -0.27876 -0.26025 -0.25157 -0.24562 -0.20405 -0.19158 -0.07299 -0.00145 0.06678 0.08401 0.08935 0.09445 0.09897 0.10337 0.11016 0.11682 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 1.13258 0.85914 0.98162 0.86421 1.33454 0.95304 1.06797 0.44111 0.34773 0.21077 1.17441 0.81400 0.72360 0.50279 0.84929 0.84924 0.85388 -0.02758 -0.01493 -0.04452 1.17436 0.81388 0.71525 0.70104 0.85675 0.87812 0.87093 0.04441 0.03229 0.07428 1.17435 0.81400 0.71973 0.60118 0.84663 0.88078 0.87139 0.00518 0.05413 0.07325 1.17431 0.81415 0.72114 0.65482 0.91017 0.88773 0.85610 0.22568 0.17691 0.06535 1.17444 0.81394 0.75200 0.39421 0.76861 0.89176 0.89386 0.19704 -0.10740 -0.19425 1.17426 0.81422 0.72321 0.64894 0.91511 0.87593 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0.25971 0.50592 0.25697 0.50376 0.26874 0.51158 0.32248 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 O 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 H -0.192702 0.319816 -0.161312 -0.040623 -0.486361 0.415789 -0.451843 -0.771464 -0.791462 -0.394965 -0.392906 -0.774981 -0.853659 -0.470181 -0.074032 0.169232 0.191499 0.207929 0.207429 0.215812 0.213839 0.244870 0.208500 0.206332 0.214532 0.219447 0.208338 0.236426 0.217242 0.207303 0.223804 0.218276 0.212963 0.218122 0.219296 0.229151 0.237108 0.227498 0.165936 0.00000 -2.13183236e-01 2.02446369e-01 1.13625807e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5419 0.5146 2.8881 2.9832 -96.3404 -92.4317 -97.8800 2.9558 11.5844 -1.1367 -0.7897 3.1190 -2.3293 2.9558 11.5844 -1.1367 17.2288 -13.8041 -3.7202 0.2689 2.8877 46.1288 -18.3915 -0.4716 -3.5904 -7.9625 -2737.4495 -1080.6285 -1121.7748 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0.000003366 -0.000007451 -0.000005146 0.000004420 0.000000045 -0.000002015 0.000003576 0.000002372 -0.000003957 0.000006946 0.000001868 -0.000001471 0.000003234 0.000002917 0.000005436 -0.000000081 0.000004214 0.000000858 0.000008075 0.000001669 0.000002675 0.000002443 -0.000000001 -0.000003465 -0.000001609 -0.000001874 -0.000003596 -0.000003802 -0.000002937 -0.000005850 -0.000001090 -0.000003839 0.000003530 -0.000008330 -0.000000428 0.000003810 -0.000001947 -0.000004330 0.000005776 -0.000007641 0.000001415 -0.000002133 -0.000003574 0.000000770 -0.000000128 -0.000000631 -0.000007141 -0.000005502 0.000000013 0.000000822 0.000009796 -0.000007885 0.000006132 0.000010828 -0.000001904 0.000000961 0.000000978 -0.000002293 184.14919999999995 AuxInfo=1/0/N:13,12,8,9,7,14,11,10,5,15,6,4,3,2,1/E:(3,4)/CRV:7.3,10.3,11.3,15.1/rA:39O1CCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s5;s2;s2;s4;s6s7;s4;s6;s10;s1s14;s3;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000103381 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:13,12,8,9,7,14,11,10,5,15,6,4,3,2,1/E:(3,4)/CRV:7.3,10.3,11.3,15.1/rA:39O1CCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s5;s2;s2;s4;s6s7;s4;s6;s10;s1s14;s3;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11088.inp" -scrdir="/scratch/" chk=000103381-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 000103381 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 16 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 1 15.9949146 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 1.0078250 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 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 (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| 0.000408 0.000101 0.082326 0.022551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.446920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1071.8198603511 198 456 198 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 184.14919999999995 AuxInfo=1/0/N:13,12,8,9,7,14,11,10,5,15,6,4,3,2,1/E:(3,4)/CRV:7.3,10.3,11.3,15.1/rA:39O1CCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s5;s2;s2;s4;s6s7;s4;s6;s10;s1s14;s3;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.074281 0.000000 5.402102 1.580099 0.000000 4.447283 2.678728 1.590653 0.000000 5.423524 1.555284 2.559064 3.321910 0.000000 5.213765 2.563197 1.535557 2.598959 2.924098 0.000000 5.416523 2.580211 3.040706 4.004544 1.546709 2.553662 0.000000 7.450170 1.556826 2.544887 3.983244 2.551886 3.090792 3.046401 0.000000 6.627630 1.552045 2.605153 3.050579 2.533833 3.948857 3.930143 2.498711 0.000000 2.917343 3.613020 2.640903 1.554012 3.613153 2.909845 3.962046 4.984675 4.183366 0.000000 5.191743 2.883435 2.533391 3.554866 2.554969 1.362345 1.516414 3.283252 4.389683 3.489552 0.000000 5.264856 3.872181 2.585765 1.552050 4.792604 3.472588 5.395799 4.904666 4.041202 2.570089 4.686823 0.000000 5.698862 3.925771 2.609813 3.317350 4.442644 1.519204 3.942156 4.235854 5.188512 3.544808 2.507072 3.573318 0.000000 2.466423 4.831063 4.004754 2.581493 4.769660 4.445723 5.296044 6.302649 5.020914 1.540690 4.984922 3.134519 4.954324 0.000000 1.254302 5.920036 5.193800 3.950826 5.512208 5.329114 5.809434 7.385928 6.226161 2.578748 5.576519 4.581213 5.805695 1.518481 0.000000 6.332621 2.160810 1.113341 2.169280 3.477034 2.142956 3.944521 2.598609 2.889087 3.471784 3.312059 2.497699 2.704221 4.724117 6.026971 0.000000 4.741546 2.644822 2.185241 1.108146 3.260420 3.452600 4.312592 4.076970 2.455190 2.151615 4.228118 2.144870 4.359782 2.711092 4.101314 2.717582 0.000000 6.225564 2.190892 3.525777 4.280497 1.108475 3.963657 2.187519 2.810077 2.720189 4.618201 3.477914 5.727972 5.478477 5.636864 6.318424 4.318449 4.020331 0.000000 4.523238 2.179102 2.791713 2.983430 1.107475 3.257784 2.184287 3.505421 2.764343 2.967331 3.005577 4.529189 4.705647 3.898966 4.549879 3.825210 2.788580 1.774091 0.000000 6.496737 3.031773 3.727867 4.914215 2.190222 3.209545 1.111560 2.942580 4.359671 5.029957 2.143965 6.235249 4.487761 6.388611 6.919342 4.446750 5.191518 2.401696 3.071537 0.000000 4.974548 3.512534 3.896746 4.567644 2.190079 3.322975 1.108964 4.123568 4.709714 4.161375 2.162021 6.015402 4.601629 5.330904 5.553796 4.890533 4.838766 2.643624 2.404366 1.765728 0.000000 7.475660 2.219159 2.744534 4.316024 2.878544 2.705878 2.774476 1.103225 3.484473 5.130442 2.726253 5.203763 3.703866 6.575152 7.558414 2.817079 4.654683 3.278211 3.878669 2.501438 3.869197 0.000000 8.049034 2.203617 3.519080 4.846504 2.751524 4.036693 3.323792 1.106792 2.778719 5.767509 3.955434 5.868596 5.261831 7.015275 8.024491 3.664753 4.768179 2.554403 3.768153 2.969487 4.295748 1.790625 0.000000 8.107554 2.203504 2.846806 4.201100 3.516214 3.600040 4.092007 1.107113 2.687628 5.436313 4.101777 4.803956 4.476041 6.693166 7.914890 2.451697 4.276890 3.783279 4.351038 4.018276 5.179642 1.786571 1.787309 0.000000 7.168294 2.211401 2.778808 3.124272 3.505648 4.253316 4.772234 2.850308 1.107322 4.511742 4.964994 3.690054 5.254177 5.284077 6.637376 2.648542 2.573846 3.787800 3.725273 5.183503 5.627471 3.827306 3.296218 2.593191 0.000000 7.467182 2.189397 3.546796 4.140179 2.869119 4.745441 4.266207 2.621343 1.106527 5.188367 4.982261 5.137119 6.045825 6.005416 7.125991 3.782708 3.520103 2.614151 3.268445 4.467686 5.022628 3.688455 2.444463 2.832106 1.786597 0.000000 6.006546 2.226492 3.008838 2.908008 2.716426 4.341032 4.208719 3.483365 1.105443 3.812600 4.737853 3.986749 5.592954 4.365224 5.510630 3.496645 2.019589 2.913117 2.494442 4.821141 4.779291 4.382568 3.727640 3.767997 1.791638 1.777798 0.000000 2.710815 3.371898 2.797016 2.196798 2.918642 2.869765 3.171215 4.752518 4.083551 1.104211 3.004526 3.524520 3.827500 2.161105 2.734201 3.828532 2.563253 3.877419 2.173324 4.277817 3.189093 4.862824 5.391520 5.405594 4.665189 4.951264 3.696065 0.000000 2.964388 4.196409 2.971322 2.199393 4.222908 2.738230 4.200685 5.374236 5.003527 1.106083 3.363245 2.804110 2.941807 2.171472 2.875813 3.680035 3.079344 5.295863 3.742494 5.227713 4.379331 5.307708 6.246299 5.806280 5.262379 6.013502 4.786471 1.754926 0.000000 5.479623 3.964995 3.527977 4.468446 3.549589 2.123591 2.233148 4.178705 5.484445 4.196263 1.100464 5.472013 2.691967 5.645857 6.045927 4.196480 5.230975 4.380452 3.962037 2.589495 2.535566 3.426194 4.799389 4.968307 6.038851 6.044242 5.830818 3.715620 3.827653 0.000000 5.394130 4.386454 2.885732 2.212003 5.263429 3.309598 5.573160 5.238918 4.849581 2.870273 4.589599 1.105594 2.945713 3.584116 4.861370 2.700187 3.086152 6.278726 5.089811 6.381146 6.187359 5.318144 6.283762 5.137809 4.522694 5.929814 4.915021 3.839853 2.658056 5.196122 0.000000 6.308505 3.870658 2.792066 2.201604 5.065177 3.906708 5.799955 4.685449 3.808601 3.532018 5.168812 1.105964 4.028716 4.109748 5.598749 2.310489 2.490724 5.892444 4.961880 6.511398 6.553998 5.100955 5.631364 4.349216 3.179137 4.836170 3.933113 4.372361 3.835618 6.012931 1.784051 0.000000 5.113650 4.726226 3.562957 2.216613 5.510523 4.432711 6.195494 5.882025 4.679786 2.823441 5.563736 1.106193 4.510657 2.798366 4.225249 3.574294 2.496327 6.408575 5.060433 7.107755 6.695980 6.244044 6.788579 5.794333 4.327820 5.766492 4.396578 3.863948 3.129905 6.327666 1.785746 1.780450 0.000000 5.175584 4.438618 2.938124 3.083701 4.947220 2.191376 4.607450 5.016351 5.516495 3.117311 3.236470 3.045743 1.107603 4.330930 5.172612 3.052085 4.189927 6.035439 4.978247 5.316485 5.139640 4.642018 6.062555 5.199645 5.510434 6.484478 5.749136 3.657595 2.333863 3.443350 2.234469 3.696425 3.819548 0.000000 6.698508 4.126672 2.867061 3.734747 4.950025 2.178051 4.589418 4.143992 5.281209 4.321278 3.257285 3.696592 1.108490 5.685724 6.688827 2.513196 4.710442 5.912347 5.343829 4.974089 5.397327 3.620072 5.211999 4.124469 5.152964 6.096079 5.839708 4.699909 3.828450 3.496739 3.036013 3.863690 4.708553 1.775472 0.000000 5.968666 4.696755 3.552904 4.292868 4.972027 2.180012 4.138878 4.865595 6.077713 4.255490 2.624889 4.621793 1.104455 5.647439 6.279848 3.731849 5.329544 5.969964 5.278062 4.568815 4.659101 4.137487 5.807920 5.210246 6.237922 6.863383 6.487269 4.378292 3.510647 2.335402 3.929704 5.124952 5.500533 1.784019 1.791197 0.000000 3.171097 5.470409 4.443065 2.921672 5.645502 4.917972 6.160861 6.873057 5.591528 2.213568 5.662257 2.884622 5.142524 1.111175 2.125729 4.950852 3.147021 6.549612 4.860917 7.232173 6.287028 7.138554 7.673768 7.116536 5.649856 6.632966 4.995347 3.101059 2.522308 6.283399 3.232319 3.866193 2.243404 4.342371 5.761669 5.880651 0.000000 3.150063 4.753835 4.219059 2.775943 4.707089 4.957062 5.523057 6.287294 4.614778 2.201464 5.468703 3.413756 5.666191 1.114058 2.125589 4.920775 2.438375 5.420115 3.762921 6.581393 5.583783 6.733258 6.889713 6.649870 4.891514 5.527752 3.784512 2.603753 3.104139 6.258699 4.134566 4.192158 2.995397 5.150894 6.308662 6.442761 1.759925 0.000000 2.062986 6.854816 6.162016 4.804498 6.476966 6.404800 6.873862 8.356690 6.988259 3.574733 6.691190 5.257952 6.838579 2.230293 1.123202 6.939483 4.817275 7.216424 5.465154 7.981202 6.592868 8.595679 8.972079 8.840843 7.347060 7.869624 6.174741 3.799306 3.897025 7.168458 5.592305 6.233914 4.696118 6.136028 7.680550 7.335944 2.490138 2.512260 0.000000 C14H24O 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 0 184.14919999999995 AuxInfo=1/0/N:13,12,8,9,7,14,11,10,5,15,6,4,3,2,1/E:(3,4)/CRV:7.3,10.3,11.3,15.1/rA:39O1CCCCC3CCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s5;s2;s2;s4;s6s7;s4;s6;s10;s1s14;s3;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7570125 0.3823816 0.3696567 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= 9591 NPrTT= 47358 LenC2= 9087 LenP2D= 30196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.41D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.809122631330 -621.954203828977 -0.145081197647 -622.100603352811 -0.146399523834 -621.097733548176 1.002869804635 -622.099629004799 -1.001895456623 -622.220080889708 -0.120451884909 -622.220090732375 -0.000009842667 -622.220228829073 -0.000138096698 -622.220236074414 -0.000007245341 -622.220718756652 -0.000482682238 -622.220718969690 -0.000000213038 -622.220719168062 -0.000000198372 -622.220719567826 -0.000000399764 -622.220719587828 -0.000000020003 -622.220719588907 -0.000000001079 -622.220719589287 -0.000000000380 -622.220719589305 -0.000000000018 -622.220719589312 -0.000000000008 -622.220719589 18 6.188052708752e+02 -3.589035622145e+03 1.276189771330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025987. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 2.05D+02 7.58D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 6.96D+01 1.45D+00. 117 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 2.30D-01 5.74D-02. 117 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 8.75D-05 9.08D-04. 48 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 5.69D-09 6.45D-06. 4 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 1.74D-13 2.95D-08. 1 vectors produced by pass 6 Test12= 8.12D-15 1.00D-09 XBig12= 1.72D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.490 -5.190 154.938 -2.895 3.134 137.575 220.995 -11.751 291.087 -4.912 14.798 227.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2947.900S 2017-07-29T22:41:56.000+02:00 -18.76593 -9.98847 -9.91042 -9.90600 -9.90103 -9.89603 -9.89441 -9.88830 -9.88819 -9.88381 -9.88290 -9.88174 -9.88165 -9.87851 -9.87215 -0.95669 -0.76625 -0.72811 -0.70226 -0.68753 -0.66299 -0.61155 -0.60761 -0.59961 -0.59630 -0.54554 -0.51407 -0.49566 -0.48414 -0.43916 -0.42650 -0.41570 -0.41156 -0.40475 -0.39219 -0.37940 -0.37877 -0.36777 -0.35923 -0.35180 -0.34909 -0.34530 -0.33833 -0.33367 -0.32785 -0.32251 -0.31297 -0.31073 -0.30468 -0.29937 -0.28892 -0.28203 -0.27876 -0.26025 -0.25157 -0.24563 -0.20405 -0.19158 -0.07299 -0.00145 0.06678 0.08401 0.08935 0.09445 0.09897 0.10336 0.11015 0.11681 0.12205 0.12227 0.13014 0.13150 0.13743 0.13831 0.13963 0.15131 0.15405 0.16283 0.16751 0.17127 0.17498 0.18014 0.18258 0.19223 0.19498 0.19811 0.20299 0.20939 0.21559 0.22163 0.23153 0.23806 0.24162 0.24667 0.25292 0.25998 0.26336 0.27672 0.28076 0.28309 0.29804 0.30041 0.30671 0.31756 0.33106 0.33667 0.34445 0.34929 0.35988 0.36892 0.37507 0.37850 0.38113 0.39587 0.40064 0.41005 0.42332 0.42772 0.43170 0.43741 0.45693 0.47676 0.48231 0.49655 0.50340 0.50847 0.51927 0.52097 0.53240 0.54327 0.54609 0.56213 0.58238 0.59426 0.62914 0.64993 0.65870 0.66140 0.69065 0.71106 0.76284 0.77269 0.79214 0.82721 0.85962 0.87834 0.89613 0.92602 0.93019 0.94725 0.96072 0.96193 0.99138 1.00323 1.02443 1.03560 1.04501 1.06624 1.08150 1.08954 1.09861 1.10491 1.11847 1.12814 1.13665 1.15691 1.16501 1.18510 1.19255 1.21225 1.22860 1.24621 1.26175 1.26799 1.29174 1.31422 1.33492 1.34961 1.40340 1.44734 1.47865 1.54062 1.62569 22.39965 22.46231 22.55651 22.56067 22.61960 22.62989 22.63825 22.66517 22.67727 22.68443 22.69811 22.73216 22.74778 22.76650 41.49567 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 O 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 H -0.192719 0.320168 -0.161952 -0.040685 -0.486397 0.415842 -0.451770 -0.771635 -0.791446 -0.395152 -0.392806 -0.774850 -0.853656 -0.470109 -0.074005 0.169305 0.191525 0.207924 0.207451 0.215812 0.213856 0.244875 0.208500 0.206350 0.214559 0.219452 0.208363 0.236460 0.217315 0.207263 0.223804 0.218248 0.212962 0.218132 0.219292 0.229184 0.237112 0.227495 0.165932 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 O C C C C C C C C C C C C C C -0.192719 0.320168 0.007353 0.150839 -0.071022 0.415842 -0.022102 -0.111910 -0.149072 0.058623 -0.185543 -0.119836 -0.187047 -0.005502 0.091927 0.00000 2.39959384e-01 1.14467946e+00 -9.91370283e-02 1.51490258e+02 -5.18956029e+00 1.54937759e+02 -2.89538049e+00 3.13350391e+00 1.37574964e+02 -11.6582 -0.0005 -0.0001 0.0002 2.9046 17.6844 23.8744 43.7529 53.8035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2067 43.4751 53.7727 88.3041 95.9607 155.1030 159.7676 177.9306 186.3292 197.7163 212.2019 226.8805 243.7501 257.4716 276.7980 280.6095 292.7621 307.0618 345.6647 372.4781 410.7614 435.9785 455.6888 471.6055 522.6265 616.7954 634.1286 657.8658 670.7044 732.1997 806.5866 818.5813 826.4104 854.3152 881.4900 889.9026 905.2188 926.8112 935.6933 951.1650 955.3264 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