Gaussian 09 GINC-KIMIK2029 CBGUSER 000173536 EM64L-G09RevD.01 23-Sep-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:15,11,8,9,14,13,5,6,12,3,7,10,4,2,1/E:(3,4)/CRV:11.3,12.3,13.3,15.1/rA:39O1CCC3CCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s1s4;s7;s10;s12;s13;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29671.inp" -scrdir="/scratch/" chk=000173536.chk nprocshared=4 mem=7500MB #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 000173536 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 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 3 4 8 9 5 16 17 7 10 6 18 19 7 20 21 11 22 23 24 25 26 27 12 28 29 30 13 31 32 14 33 34 15 35 36 37 38 39 1.2282 1.5534 1.5469 1.546 1.5484 1.5182 1.0992 1.0973 1.3569 1.4538 1.5213 1.096 1.0963 1.5154 1.0976 1.0971 1.5114 1.0955 1.0938 1.0965 1.0964 1.0957 1.0962 1.5165 1.0949 1.0936 1.095 1.5278 1.0943 1.0961 1.528 1.097 1.0971 1.5201 1.0961 1.0963 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 2 2 2 5 5 16 2 2 7 3 3 3 6 6 18 5 5 5 7 7 20 4 4 6 2 2 2 22 22 23 2 2 2 25 25 26 1 1 4 7 7 7 28 28 29 10 10 10 13 13 31 12 12 12 14 14 33 13 13 13 15 15 35 14 14 14 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 8 9 8 9 9 5 16 17 16 17 17 7 10 10 6 18 19 18 19 19 7 20 21 20 21 21 6 11 11 22 23 24 23 24 24 25 26 27 26 27 27 4 12 12 28 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 111.5966 108.9748 105.9776 109.5285 112.1077 108.5293 112.2423 109.9383 110.5835 108.3686 109.4276 106.069 122.2273 115.6276 122.1345 110.0356 110.0771 110.3794 109.5951 110.0847 106.6102 114.6262 109.2126 107.9902 108.1233 109.8041 106.8084 122.5158 125.7362 111.748 111.9394 111.9185 110.989 107.9538 107.5309 106.2304 111.0437 111.7791 111.218 107.0563 107.833 107.7067 119.8752 123.7351 116.3897 110.2595 112.6795 110.1948 107.5714 108.6504 107.3458 112.3152 108.1482 109.4741 108.987 109.4956 108.3311 111.358 109.8259 109.426 109.6521 109.8392 106.6245 111.51 109.8475 109.8814 109.2503 109.0272 107.2215 110.2633 110.9871 111.0102 108.0854 108.0758 108.3131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 7 7 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 4 6 6 6 1 1 1 4 4 4 10 10 10 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 16 17 5 16 17 5 16 17 7 10 7 10 7 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 18 19 6 18 19 6 18 19 6 11 6 11 1 12 1 12 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 28 29 30 28 29 30 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 44.3511 -76.3473 166.8608 -76.7321 162.5695 45.7775 166.6524 45.954 -70.838 -12.8746 168.289 107.8858 -70.9506 -131.5823 49.5814 74.1562 -164.4926 -45.9992 -48.1828 73.1685 -168.3382 -170.8682 -49.5169 68.9764 53.682 173.164 -66.4079 175.6571 -64.861 55.5672 -63.2333 56.2486 176.6768 -60.3956 178.7166 61.3003 61.2049 -59.6829 -177.0992 176.4427 55.5549 -61.8615 -2.6143 177.4865 176.1467 -3.7524 -91.2293 88.8467 89.9332 -89.9908 44.0057 -77.4682 166.738 165.1824 43.7085 -72.0852 -77.8655 160.6606 44.8669 -13.3365 166.5754 108.7317 -71.3564 -135.0842 44.8277 117.3322 -2.8676 -122.7353 -62.5762 177.2239 57.3562 -31.132 89.1754 -152.9873 148.7888 -90.9039 26.9334 -178.4134 59.9287 -56.7913 61.766 -59.8919 -176.6118 -56.5703 -178.2282 65.0519 178.4234 -60.3105 57.4156 -59.8178 61.4483 179.1745 57.0417 178.3078 -63.9661 179.9451 60.2064 -60.3132 58.3322 -61.4066 178.0738 -58.55 -178.2888 61.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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= 8906 LenP2D= 29162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.07D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00221 0.00278 0.00318 0.00395 0.00459 0.00501 0.00604 0.00680 0.00888 0.01075 0.01616 0.01986 0.03058 0.03309 0.03563 0.03587 0.03875 0.03937 0.04563 0.04842 0.04889 0.04924 0.05054 0.05200 0.05313 0.05344 0.05356 0.05535 0.05546 0.05586 0.05627 0.05888 0.06073 0.06819 0.06848 0.07281 0.07791 0.07821 0.08353 0.08403 0.08461 0.09399 0.09651 0.09712 0.12045 0.12234 0.12274 0.13349 0.13849 0.15579 0.15890 0.15946 0.15995 0.16000 0.16002 0.16003 0.16012 0.16027 0.16089 0.16176 0.16207 0.16609 0.18964 0.21791 0.21841 0.22167 0.22701 0.23719 0.25369 0.25764 0.26717 0.27887 0.27970 0.29126 0.29182 0.29557 0.29622 0.29849 0.30337 0.30608 0.31221 0.31575 0.33571 0.33809 0.33910 0.33959 0.33995 0.34019 0.34035 0.34045 0.34069 0.34089 0.34097 0.34115 0.34132 0.34142 0.34160 0.34242 0.34257 0.34271 0.34280 0.34281 0.34373 0.34386 0.34488 0.35403 0.37985 0.39347 0.54625 0.88994 RFO step: Lambda=-1.08965119D-07. 1 2 0.00096345 0.00000056 0.00000156 0.00000153 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 2.39029 2.94643 2.93401 2.94736 2.94246 2.90957 2.09589 2.09296 2.59047 2.86757 2.91038 2.09102 2.09329 2.87929 2.10049 2.09712 2.87497 2.08875 2.08982 2.09059 2.09324 2.08185 2.08674 2.90268 2.09515 2.08318 2.09391 2.91080 2.10349 2.09187 2.92006 2.09053 2.09476 2.91791 2.09699 2.09692 2.08922 2.09043 2.09062 1.92597 1.91706 1.87697 1.90942 1.94102 1.89288 1.97786 1.89661 1.89179 1.89303 1.93623 1.86464 2.16068 2.03268 2.08974 1.90161 1.92814 1.92511 1.92608 1.91550 1.86736 1.96336 1.91679 1.93356 1.90837 1.89483 1.84286 2.13588 2.15885 1.98795 1.94807 1.94369 1.91927 1.88602 1.88986 1.87451 1.90289 1.95973 1.93791 1.89370 1.89317 1.87481 2.13526 2.10696 2.03888 1.94314 1.98210 1.91188 1.89499 1.85605 1.87008 1.99929 1.85132 1.90840 1.92159 1.94675 1.82619 1.96437 1.90572 1.90756 1.92239 1.91495 1.84498 1.96603 1.90716 1.91176 1.91064 1.91087 1.85401 1.94685 1.93574 1.93693 1.88256 1.88201 1.87701 0.70931 -1.39629 2.86661 -1.39722 2.78036 0.76008 2.82928 0.72368 -1.29660 -0.12816 3.02759 1.98295 -1.14450 -2.20966 0.94608 1.04587 -3.12771 -1.05194 -1.07064 1.03896 3.11474 3.09263 -1.08095 0.99483 0.94144 3.04056 -1.14337 3.05198 -1.13209 0.96717 -1.13084 0.96828 3.06754 -1.09251 3.07206 1.01115 1.01513 -1.10349 3.11879 3.05793 0.93932 -1.12159 -0.06915 3.03632 3.05785 -0.11986 -1.13009 1.94247 2.02504 -1.18558 0.85614 -1.27362 2.98054 2.97602 0.84625 -1.18277 -1.25342 2.90000 0.87098 -0.30946 2.86501 1.82507 -1.28365 -2.45573 0.71874 2.00400 -0.14134 -2.23130 -1.17096 2.96688 0.87692 -0.27089 1.85237 -2.47047 2.93854 -1.22138 0.73897 3.06090 0.92043 -1.09000 0.97656 -1.16392 3.10884 -1.04279 3.09992 1.08950 3.12807 -1.02749 0.99688 -1.02404 1.10359 3.12795 0.99997 3.12759 -1.13123 3.13324 1.03434 -1.05095 1.00758 -1.09132 3.10657 -1.01825 -3.11715 1.08074 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00006 0.00004 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00010 -0.00009 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00006 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 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0.00065 0.00064 -0.00050 -0.00039 -0.00073 -0.00061 -0.00069 -0.00057 0.00057 0.00051 0.00054 0.00045 0.00039 0.00042 -0.00122 -0.00133 -0.00131 -0.00088 -0.00099 -0.00098 -0.00005 -0.00005 -0.00003 0.00007 0.00007 0.00009 -0.00001 0.00000 0.00002 0.00003 0.00010 0.00014 0.00001 0.00009 0.00013 0.00001 0.00009 0.00013 0.00092 0.00087 0.00087 0.00078 0.00073 0.00073 0.00075 0.00071 0.00070 -0.00003 0.00006 -0.00015 -0.00003 0.00007 -0.00001 0.00000 0.00000 0.00004 0.00009 0.00007 0.00002 -0.00001 0.00011 0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00004 0.00003 0.00002 -0.00003 -0.00005 -0.00003 0.00001 0.00005 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00007 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00027 -0.00005 -0.00010 -0.00009 0.00003 -0.00005 0.00001 0.00005 -0.00002 -0.00010 0.00012 -0.00007 -0.00004 -0.00007 0.00011 -0.00005 0.00003 -0.00003 0.00003 0.00008 -0.00006 0.00001 -0.00019 0.00010 -0.00007 0.00010 0.00006 -0.00011 0.00031 -0.00022 0.00006 -0.00010 0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00007 -0.00006 0.00004 -0.00006 -0.00010 -0.00010 0.00020 -0.00001 0.00023 -0.00015 0.00001 0.00007 -0.00016 -0.00015 0.00014 -0.00004 0.00006 0.00004 -0.00003 0.00019 -0.00004 -0.00008 0.00002 -0.00014 0.00003 0.00001 0.00006 -0.00007 0.00000 -0.00005 0.00006 0.00001 0.00007 -0.00004 -0.00001 -0.00004 0.00000 -0.00065 -0.00057 -0.00050 -0.00068 -0.00059 -0.00053 -0.00053 -0.00044 -0.00038 0.00065 0.00062 0.00069 0.00067 0.00059 0.00056 0.00035 0.00035 0.00028 0.00011 0.00011 0.00004 0.00017 0.00017 0.00009 -0.00009 -0.00015 -0.00020 0.00019 0.00012 0.00007 0.00006 -0.00001 -0.00006 0.00026 0.00024 0.00031 0.00026 0.00024 0.00031 0.00019 0.00016 0.00024 -0.00011 -0.00054 -0.00009 -0.00052 0.00047 0.00026 0.00045 0.00023 0.00040 0.00061 0.00060 0.00042 0.00064 0.00063 0.00042 0.00063 0.00062 -0.00044 -0.00005 -0.00072 -0.00034 -0.00064 -0.00026 0.00069 0.00051 0.00067 0.00029 0.00011 0.00027 -0.00173 -0.00165 -0.00163 -0.00151 -0.00144 -0.00142 -0.00019 -0.00032 -0.00030 -0.00031 -0.00044 -0.00042 -0.00033 -0.00047 -0.00044 -0.00025 -0.00021 -0.00014 -0.00015 -0.00011 -0.00003 -0.00018 -0.00014 -0.00007 0.00100 0.00095 0.00093 0.00091 0.00087 0.00085 0.00087 0.00083 0.00080 2.39026 2.94649 2.93386 2.94733 2.94253 2.90957 2.09590 2.09296 2.59051 2.86766 2.91045 2.09104 2.09328 2.87940 2.10049 2.09708 2.87494 2.08876 2.08984 2.09063 2.09327 2.08187 2.08671 2.90263 2.09512 2.08319 2.09395 2.91082 2.10347 2.09183 2.92006 2.09052 2.09483 2.91793 2.09701 2.09689 2.08924 2.09043 2.09062 1.92624 1.91701 1.87687 1.90933 1.94105 1.89283 1.97787 1.89666 1.89177 1.89292 1.93635 1.86457 2.16064 2.03261 2.08984 1.90156 1.92817 1.92508 1.92611 1.91559 1.86730 1.96337 1.91660 1.93366 1.90830 1.89493 1.84291 2.13578 2.15916 1.98773 1.94813 1.94359 1.91933 1.88605 1.88986 1.87446 1.90293 1.95970 1.93798 1.89365 1.89321 1.87475 2.13515 2.10685 2.03907 1.94313 1.98233 1.91172 1.89500 1.85612 1.86993 1.99914 1.85146 1.90835 1.92165 1.94680 1.82616 1.96457 1.90568 1.90748 1.92241 1.91480 1.84501 1.96604 1.90723 1.91169 1.91063 1.91082 1.85407 1.94687 1.93581 1.93688 1.88256 1.88197 1.87702 0.70866 -1.39686 2.86611 -1.39790 2.77977 0.75955 2.82876 0.72324 -1.29698 -0.12751 3.02820 1.98364 -1.14383 -2.20908 0.94664 1.04622 -3.12736 -1.05166 -1.07053 1.03908 3.11478 3.09280 -1.08078 0.99492 0.94135 3.04041 -1.14358 3.05216 -1.13196 0.96724 -1.13078 0.96828 3.06748 -1.09224 3.07230 1.01147 1.01539 -1.10325 3.11910 3.05812 0.93948 -1.12135 -0.06926 3.03577 3.05777 -0.12038 -1.12962 1.94273 2.02549 -1.18535 0.85654 -1.27301 2.98114 2.97644 0.84689 -1.18215 -1.25300 2.90064 0.87160 -0.30989 2.86495 1.82435 -1.28399 -2.45636 0.71848 2.00469 -0.14083 -2.23063 -1.17067 2.96700 0.87720 -0.27262 1.85072 -2.47210 2.93703 -1.22282 0.73754 3.06071 0.92010 -1.09029 0.97625 -1.16436 3.10842 -1.04312 3.09946 1.08906 3.12782 -1.02770 0.99674 -1.02419 1.10348 3.12792 0.99978 3.12745 -1.13130 3.13423 1.03530 -1.05003 1.00849 -1.09045 3.10742 -1.01738 -3.11632 1.08154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.003461 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.590977e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 3 4 8 9 5 16 17 7 10 6 18 19 7 20 21 11 22 23 24 25 26 27 12 28 29 30 13 31 32 14 33 34 15 35 36 37 38 39 1.2649 1.5592 1.5526 1.5597 1.5571 1.5397 1.1091 1.1075 1.3708 1.5175 1.5401 1.1065 1.1077 1.5237 1.1115 1.1097 1.5214 1.1053 1.1059 1.1063 1.1077 1.1017 1.1043 1.536 1.1087 1.1024 1.108 1.5403 1.1131 1.107 1.5452 1.1063 1.1085 1.5441 1.1097 1.1096 1.1056 1.1062 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 2 2 2 5 5 16 2 2 7 3 3 3 6 6 18 5 5 5 7 7 20 4 4 6 2 2 2 22 22 23 2 2 2 25 25 26 1 1 4 7 7 7 28 28 29 10 10 10 13 13 31 12 12 12 14 14 33 13 13 13 15 15 35 14 14 14 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 8 9 8 9 9 5 16 17 16 17 17 7 10 10 6 18 19 18 19 19 7 20 21 20 21 21 6 11 11 22 23 24 23 24 24 25 26 27 26 27 27 4 12 12 28 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 110.3502 109.8394 107.5424 109.4015 111.2123 108.4543 113.3231 108.6677 108.3914 108.4623 110.9379 106.8358 123.7979 116.4641 119.7332 108.9541 110.4744 110.3009 110.3562 109.7502 106.9919 112.4922 109.824 110.7851 109.3415 108.5655 105.588 122.3771 123.6931 113.9011 111.6164 111.3655 109.9662 108.0612 108.2811 107.4012 109.0276 112.2845 111.0343 108.5011 108.4706 107.4186 122.3413 120.7197 116.8192 111.3338 113.566 109.5424 108.575 106.3436 107.1479 114.5508 106.0728 109.3431 110.0993 111.5408 104.633 112.5503 109.1896 109.2951 110.1448 109.7184 105.7097 112.6454 109.2724 109.5356 109.4715 109.4848 106.2268 111.5464 110.91 110.9777 107.8629 107.831 107.5449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 7 7 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 4 6 6 6 1 1 1 4 4 4 10 10 10 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 16 17 5 16 17 5 16 17 7 10 7 10 7 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 18 19 6 18 19 6 18 19 6 11 6 11 1 12 1 12 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 28 29 30 28 29 30 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 40.6407 -80.0015 164.2449 -80.055 159.3028 43.5492 162.106 41.4638 -74.2898 -7.3428 173.4679 113.6145 -65.5748 -126.6044 54.2063 59.9237 -179.2048 -60.2715 -61.3432 59.5282 178.4616 177.1949 -61.9337 56.9997 53.9404 174.2112 -65.5103 174.8654 -64.8638 55.4147 -64.7923 55.4785 175.757 -62.596 176.0163 57.9349 58.1624 -63.2253 178.6933 175.2066 53.8188 -64.2625 -3.9621 173.9681 175.2022 -6.8676 -64.7494 111.2954 116.0264 -67.9288 49.0534 -72.9731 170.7723 170.5132 48.4867 -67.768 -71.8155 166.158 49.9034 -17.7306 164.153 104.5689 -73.5475 -140.7028 41.1808 114.8207 -8.0982 -127.844 -67.0912 169.9899 50.2441 -15.5209 106.1329 -141.5474 168.3661 -69.9801 42.3396 175.3768 52.7367 -62.4521 55.9525 -66.6877 178.1236 -59.7472 177.6126 62.4238 179.2254 -58.8706 57.1169 -58.673 63.231 179.2185 57.2938 179.1979 -64.8146 179.5214 59.2636 -60.2152 57.7301 -62.5278 177.9935 -58.3415 -178.5993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,11,8,9,14,13,5,6,12,3,7,10,4,2,1/E:(3,4)/CRV:11.3,12.3,13.3,15.1/rA:39O1CCC3CCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s1s4;s7;s10;s12;s13;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.259064 0.000000 4.523736 1.553400 0.000000 2.323964 1.546914 2.564161 0.000000 5.164630 2.550137 1.518156 2.903272 0.000000 4.600038 2.997099 2.490299 2.519518 1.521276 0.000000 3.196956 2.544137 2.872230 1.356854 2.555766 1.515391 0.000000 4.089734 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0.92059 0.91834 0.15167 0.22488 0.21520 0.51800 0.27118 0.51924 0.27131 0.51954 0.26826 0.52023 0.26309 0.51638 0.26429 0.51762 0.27013 0.51608 0.25739 0.51861 0.27252 0.51506 0.26059 0.51501 0.27077 0.51634 0.26222 0.51314 0.24833 0.51379 0.26156 0.51608 0.24050 0.51232 0.25383 0.51277 0.26273 0.51552 0.24515 0.51548 0.25587 0.51781 0.28544 0.51930 0.28321 0.51981 0.28299 0.51613 0.26597 0.51529 0.26897 0.51538 0.27196 -0.8564 0.6181 -2.8687 3.0569 -90.0131 -89.9670 -101.1877 -0.5155 -2.4718 1.6534 3.7095 3.7556 -7.4651 -0.5155 -2.4718 1.6534 -27.6967 5.1856 -1.5864 -7.1515 -1.9896 2.5758 -11.6490 6.5066 4.7136 -0.2576 -4083.7305 -1111.9112 -619.8401 -38.6433 4.1299 -21.7919 -2.7443 -5.8415 -4.4698 -846.5766 -772.9348 -281.3710 3.3326 5.3993 -5.3242 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:15,11,8,9,14,13,5,6,12,3,7,10,4,2,1/E:(3,4)/CRV:11.3,12.3,13.3,15.1/rA:39O1CCC3CCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s1s4;s7;s10;s12;s13;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183676 0.000000 4.565360 1.559186 0.000000 2.440536 1.552611 2.554480 0.000000 5.275161 2.588935 1.539680 2.886458 0.000000 4.840469 3.051683 2.506585 2.537235 1.540105 0.000000 3.454727 2.580231 2.880278 1.370817 2.547323 1.523654 0.000000 3.836661 1.559676 2.552313 2.540081 3.273331 4.031483 3.582144 0.000000 2.999240 1.557083 2.513780 2.566041 3.893324 4.271352 3.696320 2.528754 0.000000 1.264885 2.610196 3.950592 1.517454 4.378828 3.925675 2.499031 3.146830 3.072857 0.000000 3.820045 3.999014 4.384186 2.550992 3.900775 2.552339 1.521369 4.908827 4.939324 2.971869 0.000000 2.438103 3.690352 4.981311 2.601021 5.094255 4.620135 3.228601 3.685588 4.407846 1.536031 3.326530 0.000000 2.859068 5.032716 6.407911 3.961971 6.604183 6.028866 4.564343 5.009946 5.448408 2.588079 4.328065 1.540331 0.000000 4.376189 6.189896 7.512189 5.164814 7.529332 6.996879 5.635022 5.886926 6.769389 3.955076 5.296225 2.566304 1.545231 0.000000 5.293126 7.530099 8.908036 6.498457 8.999077 8.398382 6.981344 7.272053 7.923989 5.157814 6.499094 3.945114 2.570855 1.544094 0.000000 4.701004 2.183618 1.109100 2.952069 2.163859 2.707278 3.133466 3.480143 2.579023 4.299069 4.506923 5.529714 6.863794 8.094858 9.419304 0.000000 5.318854 2.178851 1.107545 3.487680 2.194548 3.482424 3.941777 2.639222 2.849284 4.766106 5.457258 5.728182 7.146989 8.190051 9.594551 1.779974 0.000000 6.309366 3.543717 2.187889 3.953958 1.106519 2.186757 3.496920 4.190086 4.686322 5.460862 4.726170 6.191930 7.700513 8.607095 10.083061 2.527424 2.504521 0.000000 5.488263 2.829881 2.186580 3.108389 1.107722 2.179899 2.896413 2.968369 4.306805 4.450710 4.174751 4.862146 6.402193 7.139544 8.657794 3.090003 2.568548 1.779840 0.000000 5.208529 3.595706 2.857421 3.153760 2.183695 1.111530 2.163063 4.813698 4.516828 4.496762 2.915352 5.388683 6.702276 7.782411 9.111026 2.607792 3.826753 2.455753 3.089947 0.000000 5.601108 4.001509 3.479078 3.339094 2.194647 1.109747 2.151690 4.752645 5.317579 4.575427 2.656259 4.969856 6.347379 7.128927 8.541373 3.764811 4.350528 2.591357 2.469405 1.769173 0.000000 4.480515 2.219117 2.815415 2.814356 2.992614 3.794406 3.523539 1.105318 3.509951 3.541277 4.786391 3.737889 5.160983 5.826006 7.300545 3.877480 2.928103 3.883580 2.343027 4.736688 4.291740 0.000000 3.383214 2.216379 3.527195 2.796012 4.244359 4.766977 4.001048 1.105887 2.800022 2.822297 5.121364 3.150965 4.273188 5.108966 6.414760 4.344005 3.687712 5.223924 3.909292 5.560530 5.449606 1.789597 0.000000 4.656543 2.198829 2.793542 3.505467 3.718224 4.751012 4.519174 1.106294 2.737942 4.141624 5.919424 4.741606 5.991841 6.845987 8.187651 3.676895 2.426955 4.438064 3.448432 5.440075 5.510119 1.792415 1.782874 0.000000 4.052072 2.185435 2.679066 3.515843 4.194579 4.883796 4.571081 2.789829 1.107694 4.120920 5.913182 5.363608 6.421820 7.677858 8.841236 2.740942 2.574377 4.813182 4.589806 5.093413 5.933054 3.788741 3.198927 2.539936 0.000000 2.448678 2.222420 3.498847 2.883591 4.769896 5.027787 4.175884 2.759050 1.101667 2.816013 5.238215 4.054268 4.859014 6.184906 7.221102 3.653404 3.813701 5.651843 5.038123 5.354503 6.014787 3.804237 2.575866 3.034608 1.793076 0.000000 3.063035 2.208662 2.806235 2.791049 4.112344 4.220000 3.673241 3.504425 1.104257 3.324244 4.769579 4.814582 5.770579 7.197480 8.283048 2.428929 3.329048 4.817676 4.751154 4.203365 5.308578 4.383364 3.798106 3.780189 1.794832 1.778030 0.000000 4.634031 4.643139 4.955997 3.250606 4.186437 2.889455 2.184279 5.303416 5.771887 3.636811 1.108706 3.556625 4.542034 5.210713 6.452382 5.234109 5.968609 4.954334 4.235483 3.432400 2.566373 4.956638 5.514808 6.337810 6.702395 6.059042 5.728587 0.000000 3.208131 4.271756 4.971565 2.729876 4.744150 3.519524 2.206995 5.125014 4.985886 2.554468 1.102372 2.824940 3.515654 4.578727 5.645092 5.076455 6.028413 5.651956 4.975599 3.849672 3.733770 5.139396 5.110527 6.171122 6.045266 5.062557 4.803167 1.795301 0.000000 4.484073 4.615670 4.749640 3.299729 4.233035 2.732606 2.161047 5.720843 5.416519 3.835009 1.108049 4.370689 5.266630 6.278301 7.385692 4.637596 5.849000 4.875278 4.715278 2.671337 2.798241 5.649366 6.026268 6.661393 6.355672 5.820570 5.040193 1.774372 1.778561 0.000000 3.028983 3.580001 4.892991 2.895046 5.043352 4.888932 3.688893 3.111466 4.390049 2.131939 4.100932 1.113119 2.188622 2.790392 4.239790 5.616203 5.461942 6.131953 4.620622 5.776294 5.238570 3.072959 2.450242 4.104835 5.192601 4.017923 5.027323 4.224912 3.798676 5.178752 0.000000 3.247895 4.020074 5.057079 2.743734 4.835566 4.176266 2.884153 4.095924 4.997514 2.170520 2.705083 1.106969 2.202294 2.839802 4.273239 5.621926 5.879629 5.885352 4.552824 4.997349 4.300072 3.885961 3.796418 5.195831 5.951562 4.845605 5.327565 2.648698 2.377728 3.794162 1.756980 0.000000 2.634126 5.094489 6.581305 4.264447 7.016106 6.582224 5.113122 5.020434 5.219646 2.781837 5.075005 2.171782 1.106263 2.188376 2.815057 6.999171 7.231880 8.119870 6.859380 7.206940 7.043704 5.371139 4.145461 5.884683 6.133837 4.447119 5.578241 5.441874 4.247306 5.967838 2.558876 3.104736 0.000000 2.948757 5.456390 6.747001 4.205485 6.899764 6.103828 4.601830 5.711316 5.796538 2.858455 4.059390 2.174807 1.108497 2.184571 2.798504 7.055167 7.593268 7.967259 6.834677 6.639463 6.397747 5.890612 5.083297 6.721634 6.842896 5.263585 5.914863 4.341765 3.076002 4.849439 3.100580 2.551006 1.765404 0.000000 4.709358 6.120412 7.455572 5.319529 7.507648 7.191962 5.921154 5.543252 6.741475 4.213956 5.828647 2.800217 2.179688 1.109679 2.181268 8.152522 8.006378 8.578124 6.994819 8.066938 7.341252 5.431921 4.700573 6.415913 7.542397 6.137963 7.324716 5.712588 5.244957 6.878474 2.564014 3.171124 2.539959 3.097663 0.000000 4.890510 6.411541 7.585849 5.257832 7.378167 6.735690 5.467006 6.162442 7.189630 4.256133 4.950740 2.790509 2.183065 1.109640 2.181411 8.185710 8.318292 8.412197 6.948105 7.544754 6.699927 5.928528 5.535330 7.179006 8.121601 6.748932 7.576995 4.653479 4.336569 5.916871 3.091977 2.609842 3.101901 2.549349 1.775067 0.000000 6.326538 8.367114 9.711839 7.358727 9.710453 9.141542 7.785817 7.981260 8.853126 6.092706 7.281825 4.764660 3.535739 2.204630 1.105570 10.290151 10.364728 10.777983 9.275604 9.911151 9.192231 7.904714 7.125403 8.878476 9.738620 8.166478 9.269119 7.099759 6.494996 8.187670 4.919710 4.967460 3.829698 3.819629 2.526990 2.531027 0.000000 5.219437 7.616914 9.079450 6.731328 9.348976 8.846478 7.394029 7.320973 7.815292 5.301066 7.056643 4.268871 2.831192 2.197077 1.106205 9.565787 9.703563 10.450559 9.041853 9.532258 9.110165 7.489553 6.370416 8.151115 8.680901 6.996221 8.197932 7.148191 6.164515 7.939306 4.477046 4.834119 2.624164 3.147485 2.548619 3.107258 1.787808 0.000000 5.392151 7.859251 9.192252 6.687889 9.248700 8.482047 7.038612 7.806617 8.213526 5.341114 6.351820 4.266945 2.839729 2.198011 1.106306 9.600029 9.968474 10.317891 9.008482 9.097304 8.602352 7.861791 7.016119 8.771363 9.197442 7.547470 8.432569 6.332679 5.414328 7.123221 4.803562 4.487275 3.180767 2.614738 3.107745 2.545890 1.787526 1.784780 0.000000 0.9803723 0.3079925 0.2743980 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. 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= 8868 LenP2D= 28910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.88D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.786579710441 -621.950196535212 -0.163616824770 -622.148639138658 -0.198442603446 -621.212429835580 0.936209303078 -622.113542977611 -0.901113142032 -622.228045367277 -0.114502389666 -622.229297360759 -0.001251993481 -622.229654152349 -0.000356791590 -622.229683559918 -0.000029407568 -622.229710041010 -0.000026481093 -622.229709948656 0.000000092355 -622.229710317407 -0.000000368752 -622.229710420563 -0.000000103156 -622.229710433527 -0.000000012963 -622.229710433818 -0.000000000291 -622.229710433939 -0.000000000121 -622.229710433922 0.000000000017 -622.229710434 17 6.197237329410e+02 -3.564127691699e+03 1.263090157544e+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= 983040000 MDV= 788826834 LenX= 788826834 LenY= 788787189 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. -3.36938888e-01 2.43179881e-01 -1.12861392e+00 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 0.019945444 -0.010395654 0.051061022 -0.009651803 -0.007095007 -0.000965029 0.002131567 0.003504900 0.000881648 -0.035709020 0.001184960 -0.013077271 -0.003115000 0.000240762 -0.002514268 -0.000426060 -0.001730519 0.000244099 -0.005615064 0.008094415 -0.003793953 -0.000013354 -0.001843962 -0.004066894 0.006124461 0.002122496 0.002268551 0.002648745 0.004797137 -0.029647231 0.007583030 -0.010722493 0.000256299 0.007650599 0.006026269 0.007207412 0.001022989 -0.004142037 -0.002050388 -0.000260854 0.001887971 0.003480401 0.005624971 -0.000097955 -0.002676062 -0.000384867 0.000842846 0.006983177 0.000102664 -0.007776952 -0.002071342 -0.006845136 0.001981830 -0.001898102 0.002966108 -0.001378789 -0.006438694 -0.004807813 0.004950665 0.005860980 0.002882245 0.008537054 -0.001419604 0.001002333 0.004123612 -0.004132300 0.006784163 -0.002650158 0.000963583 -0.005551022 -0.003967627 -0.000939922 -0.004918389 -0.003261779 -0.003839994 0.005931596 -0.002454692 0.002215047 -0.000506397 0.002399113 0.004719756 0.000006783 0.006894305 -0.005275813 0.006246877 -0.001261141 0.003887746 -0.003830484 0.005462187 0.003592261 -0.000710156 -0.008229688 -0.005314548 -0.003839037 0.000364803 -0.005903055 0.000701285 -0.002542025 0.005288233 0.000629374 0.006584581 0.002778203 -0.001222778 -0.007404460 -0.003575452 -0.003349099 0.003389809 -0.006906527 0.007064604 0.000277655 -0.003899560 0.002834577 -0.003333591 0.005753841 0.000871917 0.006621158 0.002963750 0.051061022 0.008061670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -622.243156284328 -622.243587290240 -0.000431005912 -622.243583583664 0.000003706576 -622.243588989404 -0.000005405739 -622.243706915856 -0.000117926453 -622.243706939775 -0.000000023919 -622.243707133629 -0.000000193853 -622.243707243128 -0.000000109499 -622.243707271263 -0.000000028135 -622.243707273275 -0.000000002011 -622.243707273381 -0.000000000107 -622.243707273380 0.000000000002 -622.243707273 12 6.188344015566e+02 -3.534131949780e+03 1.248673029243e+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= 983040000 MDV= 788826834 LenX= 788826834 LenY= 788787189 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. (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 -18.747687 -9.980969 -9.917614 -9.913490 -9.901113 -9.898171 -9.897972 -9.893452 -9.892175 -9.889037 -9.887995 -9.885378 -9.882183 -9.877896 -9.869636 -0.941341 -0.770322 -0.721113 -0.713791 -0.692397 -0.663423 -0.628069 -0.611735 -0.605766 -0.581773 -0.543566 -0.516438 -0.507728 -0.486023 -0.436024 -0.426408 -0.418380 -0.405545 -0.398439 -0.381681 -0.378005 -0.373748 -0.372195 -0.368496 -0.355368 -0.352605 -0.348745 -0.336295 -0.327111 -0.322635 -0.317730 -0.311383 -0.302997 -0.300283 -0.295239 -0.289689 -0.284406 -0.275863 -0.274590 -0.266763 -0.265893 -0.205002 -0.187814 -0.066852 -0.007556 0.070004 0.078553 0.089686 0.097953 0.105960 0.112431 0.115707 0.121080 0.123971 0.127539 0.134951 0.141612 0.146654 0.150690 0.152840 0.156095 0.161369 0.166865 0.171110 0.174245 0.181136 0.183859 0.184782 0.188772 0.197669 0.199996 0.206039 0.208146 0.212629 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29.116634 15.955165 15.960107 15.956023 15.953421 15.955212 15.956830 15.955635 15.957790 15.958952 15.957167 15.958038 15.956244 15.957672 15.956089 2.629610 1.385278 1.375589 1.389462 1.434878 1.434509 1.450240 1.361185 1.381454 1.451582 1.389487 1.297916 1.411075 1.438854 1.181039 0.949433 1.166533 1.020002 1.082985 1.184573 1.104342 1.260632 1.019316 1.114553 1.190768 1.151798 1.341525 1.048969 1.256293 1.286363 1.310137 1.253597 1.206146 1.155872 1.375881 1.391983 1.220925 1.169453 1.098591 1.435196 1.489036 1.332643 2.276516 1.975089 1.600491 1.046750 1.025352 1.003445 1.074915 1.053854 1.133607 1.121562 1.068402 1.043072 1.012308 1.177372 1.048002 1.063236 0.978869 1.019482 1.230552 1.003835 1.137821 1.523477 1.229649 0.917989 1.133373 1.275470 1.219760 1.228268 1.205873 1.227993 1.329889 1.199770 1.268257 1.434332 1.343208 1.454891 1.286157 1.447285 1.470460 1.591769 1.491100 1.274630 1.302889 1.300082 1.416559 1.247052 1.546906 1.764503 1.422005 1.570146 1.531089 1.490304 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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 -0.173919 0.238487 -0.461189 0.131523 -0.466708 -0.481149 0.210837 -0.757041 -0.760058 -0.020946 -0.822308 -0.461971 -0.363067 -0.358102 -0.701189 0.210820 0.209448 0.212196 0.216683 0.219329 0.212254 0.226536 0.208872 0.224350 0.214224 0.221440 0.238536 0.224649 0.243414 0.233844 0.224498 0.239329 0.228652 0.196751 0.197486 0.197197 0.217908 0.215734 0.212652 0.00000 -9.89817 -9.89797 -9.89345 -9.89218 -9.88904 -9.88799 -9.88538 -9.88218 -9.87790 -9.86964 -0.94134 -0.77032 -0.72111 -0.71379 -0.69240 -0.66342 -0.62807 -0.61174 -0.60577 -0.58177 -0.54357 -0.51644 -0.50773 -0.48602 -0.43602 -0.42641 -0.41838 -0.40554 -0.39844 -0.38168 -0.37800 -0.37375 -0.37219 -0.36850 -0.35537 -0.35261 -0.34875 -0.33630 -0.32711 -0.32263 -0.31773 -0.31138 -0.30300 -0.30028 -0.29524 -0.28969 -0.28441 -0.27586 -0.27459 -0.26676 -0.26589 -0.20500 -0.18781 -0.06685 -0.00756 0.07000 0.07855 0.08969 0.09795 0.10596 0.11243 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22.65177 22.66303 22.66938 22.68646 22.69525 22.72485 22.79455 41.56506 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 -18.74769 -9.98097 -9.91761 -9.91349 -9.90111 -9.89817 -9.89797 -9.89345 -9.89218 -9.88904 -9.88799 -9.88538 -9.88218 -9.87790 -9.86964 -0.94134 -0.77032 -0.72111 -0.71379 -0.69240 -0.66342 -0.62807 -0.61174 -0.60577 -0.58177 -0.54357 -0.51644 -0.50773 -0.48602 -0.43602 -0.42641 -0.41838 -0.40554 -0.39844 -0.38168 -0.37800 -0.37375 -0.37219 -0.36850 -0.35537 -0.35261 -0.34875 -0.33630 -0.32711 -0.32263 -0.31773 -0.31138 -0.30300 -0.30028 -0.29524 -0.28969 -0.28441 -0.27586 -0.27459 -0.26676 -0.26589 -0.20500 -0.18781 -0.06685 -0.00756 0.07000 0.07855 0.08969 0.09795 0.10596 0.11243 0.11571 0.12108 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 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 1.13255 0.85912 0.97596 0.87934 1.33584 0.97010 1.05745 0.42365 0.31667 0.25122 1.17440 0.81390 0.72289 0.55013 0.84974 0.84953 0.85860 0.01273 -0.00665 -0.02810 1.17431 0.81416 0.72208 0.64817 0.86404 0.88738 0.90271 0.12812 0.13053 0.16373 1.17438 0.81376 0.74214 0.49671 0.86869 0.91109 0.80223 -0.05967 -0.11955 0.20955 1.17428 0.81423 0.72158 0.63501 0.91006 0.85918 0.89192 0.21806 0.07426 0.15548 1.17427 0.81417 0.72286 0.64734 0.87705 0.89559 0.90073 0.09691 0.16383 0.19518 1.17444 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0.26559 0.51218 0.29025 0.51399 0.29489 0.51442 0.29538 0.51143 0.27410 0.51068 0.27588 0.51076 0.27802 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 -0.201907 0.202834 -0.435216 0.160673 -0.454062 -0.487933 0.219517 -0.753581 -0.732678 0.000674 -0.833283 -0.501205 -0.344858 -0.345981 -0.695693 0.204190 0.201933 0.207468 0.206348 0.219705 0.211609 0.221887 0.216614 0.218622 0.199531 0.242481 0.224468 0.224957 0.244650 0.230690 0.232613 0.253587 0.223327 0.197568 0.191123 0.190193 0.214468 0.213447 0.211221 0.00000 -4.36498605e-01 6.44374632e-01 -1.02061093e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1095 1.6378 -2.5941 3.2624 -90.5752 -91.0543 -99.9623 0.3962 -2.3578 3.2055 3.2887 2.8096 -6.0983 0.3962 -2.3578 3.2055 -25.7752 13.2562 9.8111 -9.0601 3.8517 3.9156 -9.8686 10.1204 4.5698 1.8635 -4352.2492 -1128.5291 -580.7043 -53.5105 5.1890 -50.3103 33.3496 -0.1146 41.0677 -894.9447 -816.7742 -286.2136 19.9835 5.8989 -12.6760 0 -622.2437073 5.678E-9 1.933E-5 2.4450841,2.0888689,-4.533953,0.2945726,-1.7530021,2.3832279 C01 [X(C14H24O1)] -0.4364986 0.6443746 -1.0206109 @ -0.000010239 -0.000013374 -0.000025811 0.000038855 0.000078151 0.000022040 -0.000013644 -0.000017402 -0.000009083 -0.000059471 -0.000076072 0.000000535 -0.000003777 -0.000003487 0.000014199 0.000009105 0.000057348 -0.000030663 0.000075015 0.000008186 -0.000004986 -0.000005742 0.000019971 0.000010219 -0.000027902 0.000019118 0.000019360 0.000051736 0.000030544 -0.000001161 -0.000023919 0.000011459 -0.000026497 -0.000004930 -0.000031859 0.000004087 -0.000011452 -0.000016472 -0.000025933 0.000002538 0.000006857 0.000005005 -0.000003551 -0.000013491 -0.000003945 -0.000008883 0.000006660 -0.000000738 -0.000000759 -0.000003229 0.000011938 -0.000005367 0.000006452 -0.000007424 -0.000010948 -0.000007812 -0.000000033 -0.000002199 -0.000011052 0.000004563 -0.000005043 -0.000005706 0.000007926 -0.000000331 -0.000004467 -0.000001546 0.000000416 -0.000002422 0.000012950 -0.000006848 -0.000011158 0.000001344 -0.000003564 -0.000007358 0.000007098 0.000004920 0.000000726 0.000008760 0.000008889 -0.000001851 0.000000993 -0.000001845 -0.000008684 -0.000002777 -0.000000168 0.000030850 0.000006354 -0.000002597 0.000002149 0.000015124 0.000008545 0.000003405 -0.000003472 -0.000003974 -0.000026418 -0.000002615 -0.000006725 0.000001080 0.000000848 0.000009792 0.000022559 0.000004334 0.000000290 -0.000017910 -0.000000433 0.000003402 -0.000013405 0.000001104 0.000004771 -0.000000359 -0.000003799 0.000005962 -0.000006724 -0.000006261 -0.000000357 -0.000004803 -0.000001602 184.14919999999995 AuxInfo=1/0/N:15,11,8,9,14,13,5,6,12,3,7,10,4,2,1/E:(3,4)/CRV:11.3,12.3,13.3,15.1/rA:39O1CCC3CCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s1s4;s7;s10;s12;s13;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000173536 EM64L-G09RevD.01 23-Sep-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:15,11,8,9,14,13,5,6,12,3,7,10,4,2,1/E:(3,4)/CRV:11.3,12.3,13.3,15.1/rA:39O1CCC3CCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s1s4;s7;s10;s12;s13;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1061.inp" -scrdir="/scratch/" chk=000173536-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 000173536 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| 0.000497 0.000092 0.086874 0.027716 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.370272e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.3808041146 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:15,11,8,9,14,13,5,6,12,3,7,10,4,2,1/E:(3,4)/CRV:11.3,12.3,13.3,15.1/rA:39O1CCC3CCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s1s4;s7;s10;s12;s13;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183676 0.000000 4.565360 1.559186 0.000000 2.440536 1.552612 2.554480 0.000000 5.275161 2.588935 1.539680 2.886458 0.000000 4.840470 3.051683 2.506584 2.537235 1.540104 0.000000 3.454728 2.580231 2.880277 1.370818 2.547322 1.523654 0.000000 3.836661 1.559676 2.552314 2.540081 3.273332 4.031483 3.582144 0.000000 2.999240 1.557083 2.513780 2.566040 3.893324 4.271352 3.696320 2.528754 0.000000 1.264885 2.610196 3.950592 1.517454 4.378828 3.925675 2.499031 3.146830 3.072856 0.000000 3.820045 3.999014 4.384186 2.550993 3.900775 2.552340 1.521369 4.908827 4.939324 2.971869 0.000000 2.438103 3.690352 4.981311 2.601021 5.094255 4.620135 3.228601 3.685588 4.407845 1.536031 3.326530 0.000000 2.859068 5.032716 6.407911 3.961970 6.604183 6.028866 4.564343 5.009946 5.448407 2.588078 4.328064 1.540331 0.000000 4.376188 6.189896 7.512189 5.164814 7.529332 6.996879 5.635022 5.886925 6.769389 3.955075 5.296224 2.566304 1.545231 0.000000 5.293126 7.530100 8.908037 6.498457 8.999077 8.398383 6.981345 7.272053 7.923989 5.157814 6.499094 3.945115 2.570856 1.544094 0.000000 4.701004 2.183617 1.109099 2.952068 2.163858 2.707277 3.133465 3.480143 2.579023 4.299069 4.506923 5.529713 6.863793 8.094857 9.419304 0.000000 5.318854 2.178851 1.107545 3.487680 2.194548 3.482424 3.941777 2.639223 2.849284 4.766106 5.457259 5.728181 7.146989 8.190051 9.594551 1.779974 0.000000 6.309367 3.543717 2.187889 3.953958 1.106520 2.186757 3.496920 4.190086 4.686322 5.460862 4.726171 6.191930 7.700513 8.607095 10.083062 2.527424 2.504521 0.000000 5.488263 2.829881 2.186580 3.108390 1.107721 2.179899 2.896414 2.968370 4.306805 4.450711 4.174752 4.862146 6.402194 7.139545 8.657795 3.090002 2.568548 1.779839 0.000000 5.208530 3.595707 2.857421 3.153760 2.183695 1.111530 2.163063 4.813699 4.516828 4.496763 2.915353 5.388683 6.702275 7.782411 9.111027 2.607792 3.826753 2.455753 3.089947 0.000000 5.601108 4.001509 3.479078 3.339095 2.194646 1.109748 2.151690 4.752645 5.317578 4.575427 2.656259 4.969856 6.347379 7.128927 8.541373 3.764811 4.350528 2.591357 2.469405 1.769173 0.000000 4.480516 2.219117 2.815415 2.814356 2.992615 3.794406 3.523539 1.105318 3.509951 3.541277 4.786391 3.737888 5.160983 5.826006 7.300545 3.877480 2.928104 3.883580 2.343028 4.736689 4.291740 0.000000 3.383214 2.216379 3.527195 2.796011 4.244358 4.766977 4.001048 1.105887 2.800022 2.822297 5.121364 3.150965 4.273187 5.108966 6.414760 4.344005 3.687712 5.223923 3.909292 5.560530 5.449605 1.789596 0.000000 4.656544 2.198829 2.793542 3.505467 3.718224 4.751012 4.519175 1.106294 2.737942 4.141624 5.919425 4.741605 5.991841 6.845987 8.187651 3.676895 2.426956 4.438064 3.448432 5.440076 5.510119 1.792415 1.782874 0.000000 4.052072 2.185435 2.679065 3.515844 4.194578 4.883796 4.571081 2.789830 1.107695 4.120921 5.913182 5.363609 6.421820 7.677859 8.841236 2.740942 2.574376 4.813181 4.589806 5.093413 5.933054 3.788741 3.198927 2.539936 0.000000 2.448678 2.222420 3.498847 2.883591 4.769896 5.027787 4.175884 2.759050 1.101668 2.816013 5.238216 4.054268 4.859014 6.184905 7.221102 3.653404 3.813700 5.651843 5.038123 5.354504 6.014787 3.804237 2.575865 3.034608 1.793077 0.000000 3.063036 2.208661 2.806234 2.791049 4.112343 4.219999 3.673240 3.504425 1.104257 3.324245 4.769579 4.814582 5.770579 7.197480 8.283049 2.428928 3.329047 4.817675 4.751154 4.203365 5.308578 4.383364 3.798106 3.780189 1.794832 1.778031 0.000000 4.634032 4.643139 4.955997 3.250606 4.186436 2.889455 2.184279 5.303416 5.771886 3.636811 1.108706 3.556625 4.542034 5.210713 6.452383 5.234108 5.968609 4.954334 4.235483 3.432400 2.566372 4.956638 5.514808 6.337810 6.702395 6.059042 5.728587 0.000000 3.208132 4.271756 4.971564 2.729876 4.744149 3.519524 2.206994 5.125014 4.985885 2.554468 1.102371 2.824940 3.515653 4.578726 5.645093 5.076455 6.028413 5.651956 4.975599 3.849672 3.733770 5.139396 5.110527 6.171122 6.045266 5.062557 4.803168 1.795301 0.000000 4.484074 4.615671 4.749639 3.299729 4.233035 2.732606 2.161047 5.720844 5.416519 3.835010 1.108050 4.370690 5.266630 6.278302 7.385693 4.637595 5.849000 4.875278 4.715278 2.671337 2.798241 5.649366 6.026268 6.661394 6.355673 5.820571 5.040193 1.774372 1.778562 0.000000 3.028983 3.580001 4.892991 2.895046 5.043352 4.888932 3.688893 3.111466 4.390049 2.131939 4.100932 1.113119 2.188622 2.790392 4.239790 5.616202 5.461942 6.131953 4.620622 5.776294 5.238570 3.072959 2.450241 4.104835 5.192601 4.017923 5.027323 4.224912 3.798676 5.178752 0.000000 3.247895 4.020074 5.057080 2.743734 4.835566 4.176266 2.884154 4.095923 4.997514 2.170520 2.705083 1.106969 2.202294 2.839802 4.273239 5.621925 5.879630 5.885353 4.552825 4.997350 4.300073 3.885961 3.796417 5.195831 5.951563 4.845606 5.327565 2.648699 2.377728 3.794163 1.756980 0.000000 2.634126 5.094489 6.581305 4.264447 7.016106 6.582225 5.113123 5.020434 5.219646 2.781837 5.075005 2.171782 1.106263 2.188375 2.815056 6.999171 7.231880 8.119871 6.859380 7.206940 7.043704 5.371139 4.145461 5.884683 6.133838 4.447120 5.578242 5.441874 4.247306 5.967839 2.558876 3.104736 0.000000 2.948757 5.456390 6.747001 4.205485 6.899764 6.103829 4.601830 5.711316 5.796538 2.858455 4.059389 2.174808 1.108497 2.184571 2.798505 7.055167 7.593268 7.967260 6.834678 6.639463 6.397748 5.890612 5.083297 6.721634 6.842897 5.263585 5.914864 4.341766 3.076002 4.849440 3.100580 2.551006 1.765404 0.000000 4.709357 6.120412 7.455572 5.319528 7.507648 7.191962 5.921154 5.543252 6.741475 4.213955 5.828647 2.800217 2.179688 1.109679 2.181268 8.152521 8.006377 8.578123 6.994819 8.066938 7.341251 5.431920 4.700573 6.415913 7.542397 6.137963 7.324716 5.712587 5.244956 6.878475 2.564014 3.171123 2.539959 3.097663 0.000000 4.890509 6.411541 7.585848 5.257832 7.378166 6.735690 5.467006 6.162441 7.189629 4.256133 4.950739 2.790508 2.183065 1.109640 2.181411 8.185709 8.318292 8.412197 6.948105 7.544754 6.699927 5.928527 5.535330 7.179006 8.121600 6.748931 7.576995 4.653479 4.336569 5.916871 3.091977 2.609842 3.101900 2.549348 1.775066 0.000000 6.326538 8.367114 9.711839 7.358727 9.710453 9.141542 7.785818 7.981260 8.853126 6.092706 7.281824 4.764660 3.535740 2.204630 1.105570 10.290151 10.364729 10.777984 9.275604 9.911152 9.192231 7.904714 7.125403 8.878476 9.738620 8.166478 9.269120 7.099760 6.494995 8.187670 4.919711 4.967460 3.829697 3.819629 2.526990 2.531027 0.000000 5.219437 7.616914 9.079451 6.731328 9.348976 8.846478 7.394029 7.320973 7.815292 5.301066 7.056643 4.268871 2.831193 2.197077 1.106205 9.565787 9.703563 10.450559 9.041854 9.532258 9.110166 7.489553 6.370416 8.151115 8.680902 6.996221 8.197933 7.148192 6.164516 7.939307 4.477047 4.834119 2.624164 3.147486 2.548619 3.107257 1.787808 0.000000 5.392150 7.859250 9.192252 6.687888 9.248699 8.482047 7.038612 7.806616 8.213525 5.341113 6.351819 4.266945 2.839729 2.198011 1.106306 9.600028 9.968474 10.317890 9.008482 9.097304 8.602352 7.861790 7.016118 8.771362 9.197442 7.547470 8.432569 6.332679 5.414327 7.123221 4.803561 4.487274 3.180766 2.614738 3.107744 2.545889 1.787526 1.784780 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:15,11,8,9,14,13,5,6,12,3,7,10,4,2,1/E:(3,4)/CRV:11.3,12.3,13.3,15.1/rA:39O1CCC3CCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s1s4;s7;s10;s12;s13;s14;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9803723 0.3079925 0.2743980 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= 8868 LenP2D= 28910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.88D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.818495841814 -621.971519038029 -0.153023196215 -622.121581938709 -0.150062900680 -619.750370443414 2.371211495295 -621.927782808137 -2.177412364723 -622.230666092639 -0.302883284502 -622.241789520156 -0.011123427518 -622.243171431004 -0.001381910848 -622.243527109330 -0.000355678325 -622.243530115703 -0.000003006374 -622.243684362482 -0.000154246779 -622.243684714351 -0.000000351869 -622.243684609000 0.000000105352 -622.243684749407 -0.000000140408 -622.243684757086 -0.000000007679 -622.243684757300 -0.000000000214 -622.243684757356 -0.000000000056 -622.243684757383 -0.000000000027 -622.243684757 18 6.188343809624e+02 -3.534131769743e+03 1.248672899909e+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=198026029. 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= 2.09D+02 6.89D+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= 3.84D+01 1.63D+00. 117 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 9.39D-02 2.73D-02. 116 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 1.66D-05 2.77D-04. 47 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 8.80D-10 2.09D-06. 3 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 3.19D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 517 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.323 5.210 156.537 3.376 1.502 126.099 238.150 20.483 282.720 8.843 15.447 228.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2605.300S 2017-09-23T16:55:10.000+02:00 -18.74770 -9.98097 -9.91762 -9.91349 -9.90111 -9.89817 -9.89797 -9.89344 -9.89217 -9.88903 -9.88800 -9.88537 -9.88219 -9.87789 -9.86965 -0.94134 -0.77032 -0.72111 -0.71379 -0.69239 -0.66342 -0.62806 -0.61174 -0.60577 -0.58177 -0.54357 -0.51644 -0.50773 -0.48602 -0.43603 -0.42640 -0.41838 -0.40554 -0.39844 -0.38168 -0.37801 -0.37375 -0.37220 -0.36850 -0.35537 -0.35261 -0.34875 -0.33630 -0.32711 -0.32264 -0.31773 -0.31139 -0.30300 -0.30029 -0.29524 -0.28969 -0.28440 -0.27587 -0.27459 -0.26676 -0.26590 -0.20500 -0.18782 -0.06685 -0.00755 0.07000 0.07855 0.08968 0.09796 0.10595 0.11243 0.11571 0.12107 0.12397 0.12753 0.13494 0.14162 0.14665 0.15069 0.15284 0.15609 0.16136 0.16686 0.17111 0.17424 0.18113 0.18385 0.18478 0.18877 0.19767 0.19999 0.20603 0.20815 0.21262 0.21597 0.22026 0.23005 0.23348 0.23769 0.24938 0.25346 0.25409 0.26671 0.27006 0.27737 0.28150 0.28765 0.30113 0.31189 0.32230 0.32526 0.33312 0.33703 0.34799 0.35165 0.36443 0.37415 0.37923 0.38721 0.39790 0.40752 0.40977 0.41495 0.42195 0.42554 0.44601 0.45649 0.47126 0.48047 0.48491 0.49956 0.50485 0.51275 0.51952 0.53169 0.54202 0.57621 0.58229 0.58929 0.60365 0.62104 0.64735 0.68364 0.70212 0.72143 0.76162 0.79481 0.82257 0.86615 0.86828 0.87347 0.88853 0.90773 0.92944 0.95310 0.96858 0.97895 0.98699 0.99247 1.01252 1.03769 1.05396 1.07371 1.07631 1.08620 1.09837 1.10565 1.11686 1.13735 1.13959 1.15304 1.16597 1.17521 1.18048 1.19499 1.20174 1.20322 1.22274 1.24237 1.25286 1.29317 1.31022 1.34151 1.36197 1.41645 1.45750 1.50026 1.72611 22.40138 22.53239 22.58101 22.58875 22.60616 22.61937 22.63352 22.65176 22.66303 22.66938 22.68646 22.69526 22.72485 22.79455 41.56505 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 -0.201842 0.202558 -0.435096 0.161430 -0.454129 -0.487786 0.218990 -0.753813 -0.732738 0.000521 -0.833175 -0.501227 -0.344802 -0.345884 -0.695756 0.204177 0.201923 0.207457 0.206361 0.219695 0.211582 0.221925 0.216651 0.218672 0.199532 0.242511 0.224509 0.224938 0.244627 0.230671 0.232615 0.253600 0.223309 0.197567 0.191087 0.190167 0.214481 0.213457 0.211230 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 -0.201842 0.202558 -0.028996 0.161430 -0.040311 -0.056509 0.218990 -0.096565 -0.066185 0.000521 -0.132938 -0.015011 0.076074 0.035370 -0.056587 0.00000 4.14809978e-01 7.75168124e-01 9.35078830e-01 1.73323488e+02 5.21026696e+00 1.56537210e+02 3.37573608e+00 1.50206675e+00 1.26099066e+02 -11.9541 -3.6099 0.0003 0.0004 0.0006 2.5192 9.7164 26.1592 46.3224 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 8.9602 25.9908 46.3102 64.0178 93.7013 110.7760 129.9059 157.6578 170.0526 202.8755 221.3992 233.2183 241.8755 256.2926 259.8425 294.9081 297.4022 311.7501 349.4918 386.0410 397.6482 409.8213 434.4012 459.8043 515.2125 560.4831 568.3703 667.3822 704.5623 720.8290 779.4136 796.3725 824.6119 863.7070 881.7217 899.7905 911.0082 926.6758 935.8974 939.2894 978.7138 989.9987 1007.4863 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