Gaussian 09 GINC-KIMIK2024 CBGUSER 000103389 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 196.15989999999994 0 1 AuxInfo=1/0/N:16,11,14,8,9,15,5,6,12,10,3,7,13,4,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.3/rA:42OCCC3CCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s1;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27561.inp" -scrdir="/scratch/" chk=000103389.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 000103389 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 13 15 3 4 8 9 5 17 18 7 10 6 19 20 7 21 22 11 23 24 25 26 27 28 12 29 30 31 32 13 33 14 34 35 36 37 16 38 39 40 41 42 1.4252 1.4197 1.5532 1.5469 1.5461 1.5484 1.5182 1.0992 1.0975 1.3568 1.4538 1.5213 1.0962 1.0961 1.5155 1.0977 1.0971 1.5114 1.0954 1.0961 1.0961 1.0968 1.0953 1.0962 1.3303 1.0845 1.0944 1.0928 1.097 1.501 1.0867 1.523 1.0977 1.0962 1.0947 1.0956 1.5139 1.0959 1.094 1.0937 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 13 3 3 3 4 4 8 2 2 2 5 5 17 2 2 7 3 3 3 6 6 19 5 5 5 7 7 21 4 4 6 2 2 2 23 23 24 2 2 2 26 26 27 4 4 12 7 7 7 30 30 31 10 10 13 1 1 1 12 12 14 13 13 13 35 35 36 1 1 1 16 16 38 15 15 15 40 40 41 1 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 4 8 9 8 9 9 5 17 18 17 18 18 7 10 10 6 19 20 19 20 20 7 21 22 21 22 22 6 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 32 31 32 32 13 33 33 12 14 34 14 34 34 35 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 111.3952 111.5959 108.9748 105.9888 109.5258 112.1047 108.5248 112.25 109.9401 110.4777 108.4507 109.3575 106.1613 122.2308 115.6285 122.13 110.0381 110.0246 110.5432 109.5431 110.1025 106.5268 114.6235 109.1475 108.0487 108.182 109.6948 106.873 122.513 125.7349 111.752 111.8842 111.4477 111.1511 107.2498 107.7809 107.0897 110.8504 112.3153 111.3297 106.3831 107.5807 108.134 122.8073 117.908 119.2445 110.6821 113.6506 109.8422 110.0181 107.4517 104.871 122.8121 121.61 115.4085 108.0121 109.1625 108.6204 111.2498 111.6297 108.111 111.2223 111.5321 110.2248 108.6221 106.4961 108.5752 109.0128 110.013 112.1465 109.5966 106.7657 109.2334 110.9956 110.6496 110.5965 108.8203 108.7749 106.8867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 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 17 17 17 18 18 18 2 2 10 10 2 2 7 7 3 3 3 19 19 19 20 20 20 5 5 21 21 22 22 4 4 4 6 6 6 4 4 29 29 10 10 10 33 33 33 1 1 1 12 12 12 34 34 34 1 1 1 38 38 38 39 39 39 1 1 1 1 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 13 15 15 15 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 14 34 16 38 39 5 17 18 5 17 18 5 17 18 7 10 7 10 7 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 19 20 6 19 20 6 19 20 6 11 6 11 12 29 12 29 7 21 22 7 21 22 7 21 22 4 11 4 11 4 11 30 31 32 30 31 32 13 33 13 33 1 14 34 1 14 34 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42 -59.993 178.9119 61.2433 179.9958 -59.8022 61.9842 44.3489 -76.4601 166.6971 -76.7304 162.4606 45.6177 166.6534 45.8443 -70.9985 -12.8729 168.2949 107.8851 -70.9471 -131.5923 49.5754 67.4593 -172.4649 -53.0893 -54.8769 65.1988 -175.4256 -177.5541 -57.4784 61.8972 48.996 167.8503 -70.7203 170.9758 -70.1699 51.2595 -67.923 50.9313 172.3607 -60.3916 178.8174 61.4363 61.2724 -59.5186 -176.8997 176.6271 55.8361 -61.545 -2.6175 177.4873 176.1392 -3.756 138.8443 -43.4809 -39.9892 137.6856 43.9944 -77.5049 166.6276 165.0744 43.5751 -72.2924 -78.0951 160.4056 44.5381 -13.3297 166.5787 108.6964 -71.3953 -135.0689 44.8395 97.507 -26.8797 -144.0021 -82.3978 153.2155 36.0931 179.9641 -4.9839 2.319 177.371 117.8169 -122.3953 -1.5314 -57.5186 62.2692 -176.8669 58.5516 179.9826 -59.3328 -60.5509 60.8801 -178.4353 176.5406 -62.0284 58.6562 179.7007 -59.3755 58.8699 59.2424 -179.8339 -61.5885 -58.9511 61.9727 -179.7819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10209 LenP2D= 32949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.01D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00260 0.00328 0.00457 0.00532 0.00582 0.00678 0.00719 0.01016 0.01244 0.01302 0.01379 0.01443 0.01706 0.01936 0.02434 0.02973 0.03046 0.03362 0.04280 0.04700 0.04898 0.04956 0.05233 0.05260 0.05407 0.05486 0.05489 0.05591 0.05669 0.05686 0.05718 0.05743 0.05765 0.05800 0.05829 0.05899 0.06673 0.06855 0.07264 0.07794 0.07818 0.08143 0.08364 0.09562 0.09846 0.10858 0.12058 0.13456 0.13610 0.14950 0.15904 0.15948 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16024 0.16054 0.16108 0.16138 0.16322 0.17828 0.18921 0.19485 0.21170 0.22127 0.22307 0.23056 0.25227 0.25621 0.26637 0.27763 0.28011 0.28993 0.29159 0.29582 0.30074 0.30411 0.30967 0.31208 0.32078 0.33774 0.33785 0.33930 0.33959 0.33986 0.34024 0.34032 0.34071 0.34104 0.34110 0.34111 0.34117 0.34127 0.34138 0.34172 0.34190 0.34216 0.34226 0.34240 0.34295 0.34353 0.34404 0.34431 0.34848 0.35060 0.35788 0.37871 0.39648 0.40482 0.41689 0.56582 0.60461 RFO step: Lambda=-8.29423708D-08. 1 2 3 0.00161911 0.00000117 0.00000000 0.00000074 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A76 A77 A78 A79 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 2.80988 2.78153 2.94225 2.93996 2.94505 2.94643 2.90638 2.09736 2.09367 2.60564 2.80678 2.90743 2.09143 2.09240 2.88332 2.10234 2.09736 2.87269 2.08806 2.08962 2.09199 2.09107 2.08758 2.08967 2.57883 2.08205 2.09557 2.08198 2.09418 2.86177 2.07695 2.90300 2.10759 2.08712 2.08671 2.08613 2.88957 2.10531 2.09928 2.08932 2.08604 2.08592 1.98182 1.94229 1.91920 1.86817 1.90559 1.93639 1.89136 1.96731 1.90009 1.89539 1.89490 1.93787 1.86521 2.13542 2.00494 2.14283 1.90204 1.93161 1.92219 1.92552 1.91683 1.86557 1.98180 1.91658 1.92893 1.89871 1.89372 1.83829 2.14003 2.17370 1.96902 1.94396 1.93448 1.92850 1.87614 1.89106 1.88773 1.90931 1.96388 1.94154 1.86913 1.88437 1.89260 2.22261 2.02863 2.03115 1.94689 1.96791 1.91337 1.87873 1.85565 1.89719 2.16069 2.10799 2.01401 1.94183 1.83130 1.89702 1.96651 1.90617 1.91905 1.92377 1.92906 1.92103 1.89721 1.88832 1.90374 1.87119 1.91138 1.92418 1.93712 1.93906 1.88122 1.92876 1.92666 1.92978 1.89413 1.89582 1.88766 -1.17635 2.97536 0.92317 -3.07417 -0.97097 1.09610 0.75412 -1.34946 2.90894 -1.35964 2.81996 0.79518 2.87256 0.76898 -1.25580 -0.17078 2.97053 1.95092 -1.19095 -2.24891 0.89240 1.01776 3.10575 -1.08504 -1.11787 0.97012 3.06251 3.05427 -1.14092 0.95147 0.84799 2.92325 -1.23227 2.97016 -1.23777 0.88990 -1.22116 0.85410 2.98177 -1.08969 3.07310 1.01408 1.01686 -1.10354 3.12063 3.06244 0.94204 -1.11698 -0.07320 3.03453 3.06870 -0.10676 2.39613 -0.70078 -0.74574 2.44053 0.81792 -1.31200 2.95056 2.94202 0.81210 -1.20853 -1.28913 2.86414 0.84350 -0.26412 2.90773 1.87569 -1.23564 -2.41615 0.75570 1.81788 -0.29857 -2.41470 -1.35465 2.81208 0.69595 -3.13651 -0.02987 -0.03965 3.06699 2.07732 -2.15477 -0.01680 -1.03104 1.02006 -3.12515 1.09689 -3.08864 -0.98462 -1.01844 1.07921 -3.09995 3.13402 -1.05151 1.05251 3.13668 -1.05102 1.03705 1.04991 -3.13779 -1.04972 -1.04301 1.05247 3.14055 -0.00001 -0.00011 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 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-0.00035 -0.00028 -0.00043 -0.00035 -0.00028 0.00042 0.00028 0.00055 0.00042 0.00057 0.00044 -0.00002 -0.00009 -0.00016 -0.00009 -0.00016 -0.00023 -0.00010 -0.00017 -0.00023 0.00033 0.00032 0.00036 0.00024 0.00022 0.00026 0.00028 0.00026 0.00030 0.00015 0.00021 0.00012 0.00000 0.00005 -0.00003 0.00005 0.00010 0.00002 -0.00026 -0.00034 -0.00012 -0.00020 0.00001 -0.00020 -0.00013 -0.00033 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00008 -0.00005 0.00002 -0.00002 0.00005 -0.00021 -0.00019 -0.00019 -0.00028 -0.00026 -0.00026 -0.00002 0.00024 0.00019 0.00045 -0.00103 -0.00119 -0.00096 -0.00127 -0.00144 -0.00120 -0.00020 -0.00024 -0.00027 -0.00020 -0.00024 -0.00027 -0.00040 -0.00044 -0.00047 0.00047 0.00044 0.00048 0.00036 0.00032 0.00037 0.00052 0.00049 0.00053 0.00004 -0.00032 0.00004 0.00002 -0.00001 -0.00003 0.00012 0.00000 0.00001 -0.00005 0.00016 0.00006 0.00002 -0.00003 0.00006 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00004 0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00009 -0.00009 0.00006 0.00001 0.00004 0.00000 0.00009 0.00009 0.00007 0.00004 0.00002 -0.00001 0.00005 -0.00003 0.00017 -0.00015 -0.00008 0.00004 0.00006 0.00007 -0.00013 -0.00008 -0.00007 0.00012 0.00008 0.00003 0.00007 -0.00011 -0.00010 0.00011 0.00003 -0.00010 0.00003 0.00004 0.00007 -0.00007 0.00005 0.00004 -0.00013 0.00004 -0.00002 0.00000 0.00001 0.00007 -0.00006 0.00007 -0.00011 0.00005 -0.00003 -0.00002 0.00008 -0.00011 -0.00002 0.00001 0.00006 -0.00012 0.00009 0.00003 0.00008 -0.00012 0.00001 -0.00010 0.00003 0.00011 -0.00001 -0.00001 0.00003 0.00008 -0.00016 -0.00016 0.00001 0.00000 0.00023 -0.00016 -0.00005 0.00018 0.00005 0.00004 -0.00006 -0.00004 0.00018 0.00008 -0.00004 0.00004 -0.00021 -0.00012 -0.00004 -0.00004 0.00005 0.00007 0.00008 0.00082 0.00087 0.00077 0.00144 0.00147 0.00137 -0.00001 0.00012 0.00014 0.00000 0.00012 0.00014 -0.00007 0.00005 0.00007 0.00011 0.00005 0.00024 0.00018 0.00029 0.00023 -0.00019 -0.00032 -0.00035 -0.00020 -0.00033 -0.00037 -0.00024 -0.00037 -0.00040 0.00045 0.00046 0.00051 0.00034 0.00035 0.00040 0.00030 0.00031 0.00037 0.00002 0.00015 0.00001 -0.00014 -0.00001 -0.00015 -0.00001 0.00011 -0.00003 -0.00013 -0.00027 -0.00007 -0.00021 -0.00017 -0.00004 -0.00023 -0.00010 -0.00006 -0.00010 -0.00014 -0.00005 -0.00010 -0.00013 -0.00004 -0.00009 -0.00013 0.00006 0.00019 0.00005 0.00018 0.00005 0.00017 -0.00040 -0.00024 -0.00031 -0.00053 -0.00037 -0.00044 0.00012 0.00036 -0.00001 0.00023 -0.00147 -0.00162 -0.00132 -0.00170 -0.00184 -0.00155 -0.00041 -0.00048 -0.00047 -0.00040 -0.00047 -0.00047 -0.00057 -0.00064 -0.00064 0.00058 0.00055 0.00059 0.00041 0.00037 0.00042 0.00068 0.00065 0.00069 2.80991 2.78121 2.94229 2.93998 2.94504 2.94640 2.90650 2.09736 2.09368 2.60558 2.80695 2.90749 2.09145 2.09237 2.88339 2.10234 2.09738 2.87271 2.08805 2.08963 2.09203 2.09110 2.08756 2.08968 2.57878 2.08204 2.09557 2.08201 2.09420 2.86176 2.07704 2.90291 2.10765 2.08713 2.08674 2.08613 2.88966 2.10540 2.09935 2.08935 2.08606 2.08591 1.98187 1.94226 1.91936 1.86802 1.90552 1.93643 1.89141 1.96738 1.89996 1.89531 1.89484 1.93799 1.86529 2.13545 2.00502 2.14272 1.90194 1.93172 1.92222 1.92542 1.91686 1.86561 1.98187 1.91651 1.92899 1.89875 1.89359 1.83834 2.14002 2.17370 1.96903 1.94403 1.93442 1.92857 1.87603 1.89111 1.88770 1.90930 1.96396 1.94143 1.86911 1.88438 1.89266 2.22249 2.02872 2.03117 1.94697 1.96780 1.91338 1.87862 1.85568 1.89730 2.16068 2.10798 2.01404 1.94190 1.83114 1.89686 1.96652 1.90617 1.91927 1.92361 1.92900 1.92120 1.89727 1.88836 1.90368 1.87115 1.91156 1.92426 1.93708 1.93910 1.88101 1.92864 1.92662 1.92974 1.89418 1.89589 1.88773 -1.17553 2.97623 0.92394 -3.07272 -0.96950 1.09747 0.75411 -1.34935 2.90908 -1.35965 2.82009 0.79533 2.87249 0.76904 -1.25572 -0.17068 2.97058 1.95116 -1.19077 -2.24862 0.89263 1.01757 3.10544 -1.08539 -1.11807 0.96979 3.06215 3.05403 -1.14129 0.95107 0.84844 2.92370 -1.23176 2.97050 -1.23743 0.89030 -1.22085 0.85441 2.98213 -1.08967 3.07325 1.01409 1.01673 -1.10355 3.12048 3.06242 0.94215 -1.11701 -0.07333 3.03426 3.06863 -0.10697 2.39596 -0.70082 -0.74597 2.44043 0.81787 -1.31210 2.95042 2.94197 0.81201 -1.20867 -1.28917 2.86405 0.84338 -0.26405 2.90792 1.87574 -1.23547 -2.41611 0.75587 1.81748 -0.29881 -2.41501 -1.35519 2.81171 0.69551 -3.13639 -0.02951 -0.03967 3.06721 2.07584 -2.15639 -0.01812 -1.03274 1.01821 -3.12670 1.09648 -3.08911 -0.98509 -1.01884 1.07875 -3.10042 3.13345 -1.05215 1.05187 3.13726 -1.05048 1.03764 1.05032 -3.13742 -1.04930 -1.04233 1.05312 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000012 0.007930 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.640105e-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 R40 R41 R42 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 13 15 3 4 8 9 5 17 18 7 10 6 19 20 7 21 22 11 23 24 25 26 27 28 12 29 30 31 32 13 33 14 34 35 36 37 16 38 39 40 41 42 1.4869 1.4719 1.557 1.5558 1.5585 1.5592 1.538 1.1099 1.1079 1.3788 1.4853 1.5385 1.1067 1.1073 1.5258 1.1125 1.1099 1.5202 1.105 1.1058 1.107 1.1065 1.1047 1.1058 1.3647 1.1018 1.1089 1.1017 1.1082 1.5144 1.0991 1.5362 1.1153 1.1045 1.1042 1.1039 1.5291 1.1141 1.1109 1.1056 1.1039 1.1038 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 13 3 3 3 4 4 8 2 2 2 5 5 17 2 2 7 3 3 3 6 6 19 5 5 5 7 7 21 4 4 6 2 2 2 23 23 24 2 2 2 26 26 27 4 4 12 7 7 7 30 30 31 10 10 13 1 1 1 12 12 14 13 13 13 35 35 36 1 1 1 16 16 38 15 15 15 40 40 41 1 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 4 8 9 8 9 9 5 17 18 17 18 18 7 10 10 6 19 20 19 20 20 7 21 22 21 22 22 6 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 32 31 32 32 13 33 33 12 14 34 14 34 34 35 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 113.55 111.2851 109.9619 107.0382 109.1825 110.9471 108.3668 112.7185 108.8672 108.5978 108.5699 111.0315 106.8689 122.3505 114.8747 122.7748 108.9788 110.6729 110.1332 110.3244 109.8265 106.8893 113.5488 109.8119 110.5197 108.7882 108.5023 105.3265 122.615 124.5437 112.8166 111.3805 110.8374 110.4951 107.4949 108.3495 108.1589 109.3956 112.5221 111.2421 107.0933 107.9663 108.4378 127.3463 116.232 116.3762 111.5488 112.7532 109.6278 107.6431 106.3211 108.7007 123.7987 120.7792 115.3945 111.2586 104.9257 108.6914 112.6729 109.2153 109.9532 110.2236 110.5269 110.0668 108.7024 108.1925 109.0763 107.2112 109.5139 110.2472 110.9888 111.1001 107.7861 110.5096 110.3896 110.568 108.5254 108.6225 108.1547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 13 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 17 17 17 18 18 18 2 2 10 10 2 2 7 7 3 3 3 19 19 19 20 20 20 5 5 21 21 22 22 4 4 4 6 6 6 4 4 29 29 10 10 10 33 33 33 1 1 1 12 12 12 34 34 34 1 1 1 38 38 38 39 39 1 1 1 1 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 13 13 13 15 15 15 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 12 14 34 16 38 39 5 17 18 5 17 18 5 17 18 7 10 7 10 7 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 19 20 6 19 20 6 19 20 6 11 6 11 12 29 12 29 7 21 22 7 21 22 7 21 22 4 11 4 11 4 11 30 31 32 30 31 32 13 33 13 33 1 14 34 1 14 34 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 -67.3997 170.4757 52.8939 -176.1367 -55.6322 62.8018 43.2077 -77.3186 166.6701 -77.9019 161.5718 45.5606 164.5857 44.0595 -71.9518 -9.7851 170.1989 111.7795 -68.2365 -128.8531 51.1309 58.3135 177.9465 -62.1683 -64.0492 55.5838 175.469 174.9971 -65.3699 54.5153 48.5864 167.4896 -70.6038 170.1776 -70.9192 50.9873 -69.9672 48.9361 170.8426 -62.4346 176.0755 58.1024 58.2619 -63.228 178.7989 175.4647 53.9748 -63.9983 -4.1939 173.866 175.8234 -6.1167 137.2883 -40.1518 -42.7278 139.8321 46.8635 -75.1718 169.0544 168.5653 46.5299 -69.2438 -73.8618 164.1029 48.3291 -15.1328 166.6008 107.4692 -70.7972 -138.4354 43.2983 104.157 -17.1069 -138.3521 -77.6159 161.1203 39.8751 -179.7089 -1.7114 -2.272 175.7254 119.0214 -123.4593 -0.9624 -59.0742 58.4451 -179.0579 62.8472 -176.966 -56.4145 -58.3524 61.8344 -177.6141 179.5661 -60.247 60.3045 179.7185 -60.2191 59.4187 60.1552 -179.7824 -60.1445 -59.7602 60.3023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,11,14,8,9,15,5,6,12,10,3,7,13,4,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.3/rA:42OCCC3CCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s1;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552121 0.000000 6.974421 1.553197 0.000000 4.631092 1.546911 2.563979 0.000000 7.182783 2.550093 1.518167 2.903218 0.000000 6.672075 2.997154 2.490347 2.519554 1.521277 0.000000 5.283652 2.544171 2.872180 1.356847 2.555798 1.515476 0.000000 5.308267 1.546089 2.522785 2.526274 3.176454 3.891575 3.498158 0.000000 5.971929 1.548380 2.476849 2.567692 3.845219 4.265506 3.701654 2.511783 0.000000 3.404504 2.540039 3.880583 1.453771 4.341487 3.867666 2.460213 3.137483 2.990993 0.000000 5.163011 3.976993 4.361217 2.553551 3.873058 2.505700 1.511367 4.834380 4.986420 3.013797 0.000000 2.367947 3.691897 4.969995 2.445177 5.139765 4.464671 2.998280 3.978682 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AuxInfo=1/0/N:16,11,14,8,9,15,5,6,12,10,3,7,13,4,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.3/rA:42OCCC3CCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s1;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.721538 0.000000 7.165570 1.556969 0.000000 4.848156 1.555757 2.569657 0.000000 7.419287 2.576662 1.537992 2.913956 0.000000 6.980858 3.035340 2.504326 2.548945 1.538544 0.000000 5.577616 2.572413 2.881572 1.378844 2.563383 1.525788 0.000000 5.416576 1.558453 2.551410 2.538205 3.238163 3.981975 3.559124 0.000000 6.072496 1.559184 2.505558 2.566290 3.887568 4.283488 3.705861 2.528074 0.000000 3.555556 2.563281 3.913070 1.485285 4.379252 3.929938 2.514871 3.124350 2.994950 0.000000 5.494111 4.001621 4.377909 2.566939 3.905175 2.537281 1.520160 4.903676 4.962424 3.047794 0.000000 2.477334 3.771683 5.072528 2.554904 5.264625 4.641270 3.167656 4.006036 4.327602 1.364658 3.163054 0.000000 1.486922 5.007968 6.419339 3.950955 6.742859 6.137124 4.641401 5.110401 5.246072 2.540645 4.466381 1.514386 0.000000 2.397401 6.201572 7.493015 4.934429 7.668024 6.803056 5.303092 6.481254 6.457417 3.644159 4.681795 2.539054 1.536203 0.000000 1.471922 5.341317 6.827527 4.856076 7.231552 7.102391 5.820976 4.713760 5.621441 3.697161 6.105467 3.038885 2.475162 3.752201 0.000000 2.415913 6.638473 8.068881 6.231448 8.378481 8.326954 7.126364 5.780162 6.987994 5.170384 7.371840 4.418041 3.782453 4.787591 1.529097 0.000000 7.694991 2.184855 1.109876 2.947798 2.164362 2.708135 3.116223 3.487134 2.589399 4.234756 4.472016 5.473457 6.773391 7.731723 7.469502 8.802597 0.000000 7.796247 2.179890 1.107920 3.506053 2.194529 3.481342 3.948003 2.656982 2.821077 4.727757 5.457488 5.892679 7.173606 8.354710 7.270681 8.420698 1.781280 0.000000 8.521906 3.535963 2.189092 3.977927 1.106738 2.185142 3.506136 4.164703 4.683043 5.456148 4.715855 6.352727 7.836106 8.722107 8.322581 9.442536 2.530994 2.508745 0.000000 7.116171 2.813895 2.182601 3.150336 1.107252 2.179156 2.932658 2.916770 4.287561 4.479905 4.212839 5.189792 6.651286 7.648986 6.832287 7.835259 3.088562 2.564128 1.778458 0.000000 7.733007 3.610918 2.875351 3.177293 2.182901 1.112509 2.158496 4.797154 4.573137 4.504592 2.867140 5.301504 6.739675 7.287832 7.928530 9.226273 2.633604 3.842020 2.442958 3.086572 0.000000 7.264823 3.970181 3.472510 3.340132 2.189993 1.109877 2.152825 4.672448 5.317415 4.585889 2.648205 5.033389 6.526934 7.066366 7.477948 8.593529 3.769043 4.345224 2.595820 2.455645 1.766986 0.000000 5.600832 2.214781 2.798672 2.829775 2.933359 3.719302 3.500796 1.104953 3.506696 3.570480 4.784233 4.210925 5.424420 6.713967 4.970711 5.887525 3.862718 2.933502 3.830002 2.268600 4.684258 4.180667 0.000000 4.485589 2.208515 3.521283 2.752606 4.192284 4.686785 3.938245 1.105778 2.819885 2.769699 5.078352 3.451934 4.326783 5.785016 3.662158 4.737115 4.347615 3.709521 5.184162 3.839508 5.519715 5.328750 1.782774 0.000000 6.277239 2.205090 2.817517 3.508597 3.709470 4.729906 4.512629 1.107035 2.724740 4.095971 5.923791 5.036460 6.037313 7.458198 5.403833 6.362510 3.715324 2.471122 4.443596 3.412690 5.455612 5.459274 1.793493 1.792005 0.000000 6.998224 2.191213 2.632086 3.514758 4.148691 4.853536 4.555593 2.839852 1.106549 4.064080 5.908105 5.373942 6.271895 7.530510 6.392441 7.666771 2.695581 2.508958 4.760928 4.543443 5.093582 5.894433 3.815802 3.300672 2.590957 0.000000 5.400123 2.229557 3.488520 2.937185 4.770621 5.078075 4.247302 2.713611 1.104697 2.813740 5.351143 4.017235 4.665001 5.964200 4.851398 6.208791 3.677289 3.754526 5.649254 5.012006 5.459198 6.048193 3.776062 2.560321 2.927195 1.778596 0.000000 6.453673 2.214319 2.845427 2.760133 4.155890 4.270444 3.676415 3.502399 1.105804 3.174803 4.766261 4.525782 5.414430 6.434791 6.215919 7.663355 2.494660 3.354928 4.874512 4.775718 4.307926 5.351255 4.382227 3.785087 3.788347 1.789449 1.793284 0.000000 3.759480 2.781357 4.217994 2.206039 5.003579 4.709781 3.385738 3.368719 2.601246 1.101772 3.975575 2.100507 2.710533 3.887119 3.736248 5.256232 4.413289 4.909809 6.040939 5.188442 5.156516 5.493377 4.084947 2.899611 4.143092 3.657884 2.120777 2.729125 0.000000 5.427064 4.604921 4.978479 3.204238 4.257790 2.960680 2.186078 5.225444 5.740621 3.595616 1.108928 3.368087 4.630408 4.762539 6.095589 7.203355 5.247885 5.998037 5.043994 4.319719 3.492830 2.673490 4.894782 5.353245 6.282715 6.664306 6.071497 5.691304 4.634051 0.000000 4.865779 4.280873 4.944083 2.749380 4.746603 3.486459 2.195499 5.182306 4.982031 2.683606 1.101735 2.606649 3.685193 3.733715 5.636011 6.953720 4.979734 6.015656 5.626976 5.050144 3.744821 3.730307 5.228907 5.150565 6.220069 6.021470 5.181319 4.711771 3.494592 1.784413 0.000000 6.539378 4.647405 4.727973 3.361968 4.159163 2.642904 2.161191 5.716110 5.523924 3.987073 1.108194 4.206983 5.438636 5.499876 7.189638 8.471508 4.613398 5.823125 4.765102 4.654088 2.560819 2.665743 5.601273 6.010593 6.668789 6.404993 6.041324 5.159917 4.804815 1.774404 1.795784 0.000000 2.804770 4.156765 5.267857 2.838157 5.137934 4.403370 3.042764 4.289085 5.018244 2.145998 2.802194 1.099075 2.220112 2.857888 3.475718 4.629855 5.754410 6.119850 6.194016 4.942210 5.159653 4.556385 4.207712 3.861598 5.377814 6.027240 4.858049 5.248064 3.092680 2.653314 2.458963 3.886392 0.000000 2.125491 4.969070 6.443461 4.126694 7.008888 6.511051 5.021958 5.147271 4.869597 2.641877 5.026033 2.156150 1.115290 2.184751 2.670877 4.055365 6.706548 7.132911 8.092649 7.012098 7.026439 7.057066 5.671979 4.323445 5.952568 5.857321 4.141347 4.989940 2.336471 5.386103 4.205994 5.934764 3.117943 0.000000 2.659655 6.523781 7.718963 5.161583 7.676288 6.733054 5.309397 6.733528 7.012977 4.053700 4.511331 2.786701 2.180085 1.104457 4.086711 4.940144 8.026380 8.610045 8.706238 7.574156 7.276641 6.821914 6.787419 6.097780 7.768515 8.087950 6.620579 7.035246 4.543947 4.344424 3.680665 5.326019 2.659956 3.103140 0.000000 3.379422 6.162695 7.356158 4.835212 7.563364 6.578330 5.090823 6.701000 6.316914 3.643695 4.349192 2.818447 2.183779 1.104238 4.615878 5.781944 7.439406 8.282610 8.572221 7.700492 6.903614 6.897541 6.998916 6.124513 7.676617 7.411997 5.921453 6.107311 3.825206 4.615071 3.288956 5.008193 3.218129 2.529986 1.794796 0.000000 2.602276 7.093821 8.450230 5.918527 8.701347 7.884408 6.376275 7.286772 7.219125 4.548882 5.782285 3.488098 2.177693 1.103935 3.943060 4.764259 8.688665 9.267052 9.767543 8.658585 8.366129 8.163049 7.569776 6.492834 8.208292 8.263004 6.605856 7.210969 4.618121 5.851832 4.816672 6.579693 3.860712 2.523265 1.788805 1.798561 0.000000 2.122091 5.339133 6.881265 5.017195 7.507318 7.440450 6.135939 4.809561 5.303588 3.778434 6.517607 3.405293 2.699873 4.024427 1.114084 2.190819 7.431233 7.270569 8.591430 7.218569 8.179915 7.955656 5.293861 3.724639 5.371745 6.024962 4.387304 5.867094 3.486709 6.680950 5.972580 7.559161 4.108587 2.411829 4.612267 4.748169 4.101404 0.000000 2.128940 4.460807 5.890625 4.088440 6.243266 6.232377 5.064507 3.700342 4.935240 3.172187 5.538520 2.728262 2.765931 4.174136 1.110891 2.189805 6.618116 6.297521 7.319486 5.784017 7.117204 6.606658 3.878759 2.684281 4.425670 5.666819 4.295867 5.630860 3.377702 5.518907 5.246128 6.633463 3.062589 3.053752 4.405010 4.926308 4.613306 1.797600 0.000000 3.390137 6.750796 8.146464 6.593670 8.538321 8.681547 7.582813 5.708008 7.043376 5.654294 8.015275 5.114793 4.631086 5.774069 2.178344 1.105620 8.935609 8.354637 9.566253 7.941610 9.607076 8.994456 5.841907 4.670311 6.114380 7.582728 6.242025 7.828911 5.656675 7.883179 7.678428 9.118886 5.372963 4.761215 5.978092 6.718340 5.775942 2.538468 2.535965 0.000000 2.668555 6.902066 8.240378 6.386402 8.348067 8.243967 7.110661 6.007397 7.471095 5.447512 7.258072 4.553311 4.089160 4.936565 2.175513 1.103882 9.030758 8.628510 9.389477 7.717157 9.196893 8.368816 5.912808 5.057593 6.664699 8.176289 6.808753 8.150023 5.741300 6.926600 6.926439 8.356467 4.497888 4.617163 4.839459 5.977004 4.999354 3.107071 2.536731 1.793461 0.000000 2.664636 7.497794 8.972644 7.015558 9.327331 9.187929 7.907100 6.744361 7.719267 5.821109 8.028005 4.987983 4.046909 4.813416 2.177729 1.103820 9.640666 9.359456 10.407400 8.838709 10.039096 9.465828 6.919487 5.676066 7.324200 8.428140 6.867643 8.315577 5.807366 7.880638 7.490715 9.106705 5.263871 4.224269 5.029791 5.834048 4.535965 2.538362 3.106760 1.794504 1.787819 0.000000 0.7528687 0.2743400 0.2322037 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10112 LenP2D= 32444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.16D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.018400955000 -661.162051580166 -0.143650625165 -661.441695781972 -0.279644201806 -661.443125512214 -0.001429730242 -661.449869665966 -0.006744153752 -661.450268712296 -0.000399046330 -661.450302569637 -0.000033857341 -661.450306905063 -0.000004335426 -661.450375158290 -0.000068253227 -661.450375341417 -0.000000183127 -661.450375501154 -0.000000159736 -661.450375736965 -0.000000235812 -661.450375739596 -0.000000002631 -661.450375739815 -0.000000000219 -661.450375739904 -0.000000000088 -661.450375739931 -0.000000000027 -661.450375740 16 6.588729785489e+02 -3.883371780938e+03 1.389980688286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81088687e-01 -1.27382513e-01 1.54491668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028327660 0.009664115 -0.016746899 -0.010453998 -0.003495854 0.001595965 0.001847114 0.000860500 -0.000583141 -0.011369234 -0.016383315 0.006792263 -0.003069253 -0.000456235 -0.002048423 0.000742601 -0.003025211 -0.000436886 -0.009141147 0.011021826 -0.010352564 0.002902517 -0.000610618 -0.001163140 0.004486926 0.001612264 0.000552756 -0.018057303 -0.000867137 0.008736705 -0.004634996 0.002310292 0.007847853 0.023212955 0.007604640 0.001758334 -0.013119828 0.020698294 0.006555193 0.008773349 0.001869611 -0.003207677 0.002891637 -0.024893213 -0.013046866 0.009681962 0.001767790 -0.001691701 -0.000910175 0.003825018 0.006106051 0.000085077 -0.007772620 0.001625557 -0.007114273 0.000367713 -0.002322681 0.003405691 -0.003744351 -0.005087397 -0.004945424 0.007129880 0.003383588 0.001547762 0.007531508 -0.005202641 -0.000392860 0.002398702 -0.005783048 0.006845351 -0.000081121 0.001627225 -0.004647273 -0.005323021 0.001614111 -0.004727548 -0.004208067 -0.001190939 0.006673043 -0.001587172 0.001826324 -0.001559112 0.004798293 0.003962098 0.003095680 -0.006361362 0.007893608 0.005083713 0.003216494 -0.006071087 0.008838814 -0.002589226 0.001562002 -0.007395445 0.004208928 -0.003409131 0.000188657 0.002221397 -0.005962920 -0.004842425 -0.005588082 0.010774452 -0.002136463 0.001970106 -0.005639180 -0.003980569 0.001486569 0.003794941 0.006198216 -0.000354214 0.003202383 -0.003314565 -0.005300339 0.011007981 -0.011448664 0.001876736 0.002079217 -0.002423674 -0.006638951 -0.000597510 -0.001485490 0.002327450 -0.005774028 0.006340993 -0.001488019 0.002019251 0.028327660 0.007258601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.466862294654 -661.466876320408 -0.000014025754 -661.466876215748 0.000000104660 -661.466876374012 -0.000000158264 -661.466876385936 -0.000000011924 -661.466876387450 -0.000000001514 -661.466876387415 0.000000000035 -661.466876387470 -0.000000000055 -661.466876387 8 6.578297744499e+02 -3.831896968174e+03 1.364916887744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13244 0.85933 0.94654 0.92641 1.18916 0.98138 1.22591 0.41138 0.19805 0.40580 1.17439 0.81393 0.72191 0.54514 0.85959 0.84977 0.85030 0.00139 0.00181 -0.04065 1.17431 0.81417 0.72199 0.65032 0.86342 0.90750 0.88361 0.11387 0.19016 0.11866 1.17440 0.81386 0.74323 0.47824 0.87766 0.88807 0.81090 -0.07173 -0.10790 0.16503 1.17427 0.81422 0.72147 0.63423 0.91227 0.86236 0.88809 0.22456 0.08392 0.13837 1.17427 0.81417 0.72336 0.64843 0.87758 0.88651 0.90698 0.10905 0.14662 0.21197 1.17445 0.81390 0.74809 0.44829 0.87089 0.89151 0.78073 -0.00622 -0.10213 0.17830 1.17428 0.81422 0.72454 0.71218 0.91312 0.88254 0.90110 0.22765 0.19280 0.21173 1.17427 0.81422 0.72444 0.71992 0.91863 0.91232 0.86696 0.23539 0.25217 0.15230 1.17441 0.81389 0.75178 0.55304 0.91738 0.79812 0.88553 0.06535 0.26071 0.13692 1.17420 0.81427 0.72212 0.74265 0.92729 0.88055 0.92003 0.21845 0.18304 0.24708 1.17445 0.81398 0.75394 0.50123 0.90151 0.79128 0.89241 0.00461 0.19784 0.15771 1.17447 0.81401 0.74397 0.57747 0.83685 0.85757 0.84562 0.07868 0.05504 0.09199 1.17424 0.81428 0.72728 0.69289 0.91357 0.87060 0.92757 0.20712 0.15750 0.23717 1.17443 0.81424 0.74714 0.59225 0.92920 0.71304 0.93553 0.13144 0.02348 0.14288 1.17423 0.81435 0.72674 0.67953 0.89716 0.90880 0.90798 0.17872 0.19482 0.20014 0.51390 0.28788 0.51508 0.28581 0.51478 0.28055 0.51455 0.27900 0.51048 0.27433 0.51246 0.27324 0.51237 0.26340 0.51170 0.26185 0.51173 0.27810 0.51106 0.27120 0.51328 0.27720 0.51075 0.26469 0.51642 0.26880 0.50795 0.26909 0.50997 0.23753 0.51028 0.27080 0.51515 0.22746 0.51609 0.30043 0.50915 0.26713 0.50908 0.27886 0.50885 0.25942 0.51523 0.30879 0.51507 0.28221 0.50855 0.29193 0.50893 0.26386 0.50914 0.26556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276394 0.222402 -0.438017 0.228238 -0.453785 -0.498948 0.202188 -0.754174 -0.770635 -0.357149 -0.829670 -0.188958 -0.075662 -0.722222 -0.203631 -0.682468 0.198222 0.199109 0.204674 0.206449 0.215188 0.214294 0.224228 0.226456 0.210173 0.217742 0.209519 0.224551 0.214788 0.222965 0.252493 0.218923 0.257386 0.183486 0.223723 0.212063 0.231733 0.175972 0.202727 0.199521 0.227207 0.225295 0.00000 -7.00402742e-01 -1.77916565e-01 1.92571518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7802 -0.4522 0.4895 1.9009 -104.8699 -96.9671 -99.8647 -2.7968 3.4753 -0.9678 -4.3027 3.6001 0.7026 -2.7968 3.4753 -0.9678 -43.5324 7.2417 2.6649 5.1731 -4.8107 11.7643 3.4449 4.3077 -1.0845 3.8129 -4790.7644 -1602.9480 -624.0506 32.4434 63.4265 67.7149 -3.3676 19.3581 -0.5717 -1000.4891 -880.5091 -372.9144 9.5967 0.0709 23.1487 0 -661.4668764 7.531E-9 2.27E-5 -3.198926,2.6765896,0.5223364,-2.0793553,2.5837739,-0.7195623 C01 [X(C15H26O1)] -0.7004027 -0.1779166 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-0.000015397 -0.000006983 -0.000003827 -0.000009455 0.000003716 -0.000007437 0.000002676 0.000002097 -0.000004799 0.000017426 0.000006043 0.000007379 0.000013595 -0.000012969 0.000001757 -0.000004189 -0.000001920 -0.000004938 -0.000007693 0.000031673 -0.000010515 -0.000000149 -0.000023279 0.000012571 -0.000004384 -0.000012853 0.000000588 -0.000006145 -0.000001984 0.000016960 -0.000005907 0.000006390 0.000015797 -0.000022157 -0.000023351 0.000020976 -0.000023319 -0.000014019 0.000004020 -0.000013400 -0.000006222 0.000001508 -0.000003321 0.000008927 0.000001008 -0.000008833 -0.000001111 0.000011612 196.15989999999994 AuxInfo=1/0/N:16,11,14,8,9,15,5,6,12,10,3,7,13,4,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.3/rA:42OCCC3CCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s1;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000103389 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,11,14,8,9,15,5,6,12,10,3,7,13,4,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.3/rA:42OCCC3CCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s1;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28206.inp" -scrdir="/scratch/" chk=000103389-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 000103389 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000056 0.059486 0.016380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.268469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.6834271511 212 488 212 62 62 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,11,14,8,9,15,5,6,12,10,3,7,13,4,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.3/rA:42OCCC3CCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s1;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.721538 0.000000 7.165570 1.556969 0.000000 4.848157 1.555758 2.569657 0.000000 7.419287 2.576662 1.537993 2.913956 0.000000 6.980858 3.035340 2.504326 2.548945 1.538544 0.000000 5.577617 2.572413 2.881572 1.378843 2.563383 1.525788 0.000000 5.416577 1.558453 2.551410 2.538205 3.238162 3.981975 3.559123 0.000000 6.072496 1.559184 2.505559 2.566291 3.887568 4.283489 3.705861 2.528074 0.000000 3.555556 2.563281 3.913070 1.485285 4.379252 3.929938 2.514872 3.124350 2.994951 0.000000 5.494112 4.001621 4.377908 2.566939 3.905175 2.537280 1.520160 4.903676 4.962424 3.047795 0.000000 2.477335 3.771682 5.072528 2.554903 5.264624 4.641269 3.167656 4.006036 4.327602 1.364658 3.163055 0.000000 1.486922 5.007969 6.419339 3.950956 6.742859 6.137124 4.641401 5.110402 5.246072 2.540645 4.466382 1.514387 0.000000 2.397401 6.201572 7.493014 4.934429 7.668024 6.803056 5.303092 6.481255 6.457417 3.644159 4.681796 2.539055 1.536203 0.000000 1.471922 5.341317 6.827527 4.856076 7.231551 7.102391 5.820975 4.713760 5.621440 3.697160 6.105467 3.038885 2.475161 3.752200 0.000000 2.415913 6.638472 8.068881 6.231448 8.378481 8.326954 7.126364 5.780162 6.987994 5.170383 7.371840 4.418041 3.782453 4.787592 1.529097 0.000000 7.694991 2.184855 1.109875 2.947797 2.164361 2.708135 3.116223 3.487133 2.589400 4.234757 4.472015 5.473457 6.773391 7.731722 7.469502 8.802597 0.000000 7.796248 2.179890 1.107920 3.506053 2.194528 3.481342 3.948002 2.656981 2.821078 4.727757 5.457488 5.892679 7.173606 8.354710 7.270681 8.420698 1.781280 0.000000 8.521906 3.535963 2.189092 3.977927 1.106738 2.185142 3.506135 4.164703 4.683043 5.456148 4.715854 6.352726 7.836107 8.722107 8.322580 9.442536 2.530994 2.508745 0.000000 7.116171 2.813895 2.182601 3.150335 1.107251 2.179156 2.932657 2.916769 4.287561 4.479905 4.212838 5.189792 6.651286 7.648986 6.832287 7.835258 3.088561 2.564128 1.778458 0.000000 7.733006 3.610918 2.875351 3.177292 2.182902 1.112509 2.158496 4.797153 4.573138 4.504592 2.867139 5.301503 6.739675 7.287831 7.928529 9.226273 2.633604 3.842020 2.442958 3.086571 0.000000 7.264824 3.970182 3.472511 3.340132 2.189994 1.109877 2.152825 4.672448 5.317416 4.585890 2.648205 5.033389 6.526935 7.066366 7.477948 8.593530 3.769043 4.345224 2.595819 2.455646 1.766986 0.000000 5.600832 2.214781 2.798673 2.829775 2.933358 3.719302 3.500795 1.104952 3.506696 3.570479 4.784233 4.210924 5.424420 6.713966 4.970711 5.887525 3.862718 2.933501 3.830002 2.268600 4.684257 4.180667 0.000000 4.485589 2.208514 3.521283 2.752606 4.192283 4.686785 3.938244 1.105779 2.819885 2.769698 5.078352 3.451933 4.326783 5.785016 3.662157 4.737115 4.347615 3.709521 5.184162 3.839508 5.519715 5.328750 1.782774 0.000000 6.277239 2.205090 2.817518 3.508598 3.709470 4.729906 4.512628 1.107035 2.724740 4.095971 5.923792 5.036459 6.037313 7.458198 5.403833 6.362510 3.715324 2.471122 4.443596 3.412690 5.455612 5.459274 1.793493 1.792005 0.000000 6.998224 2.191214 2.632086 3.514760 4.148691 4.853537 4.555593 2.839853 1.106549 4.064081 5.908106 5.373942 6.271896 7.530510 6.392441 7.666771 2.695581 2.508958 4.760929 4.543443 5.093583 5.894434 3.815802 3.300673 2.590957 0.000000 5.400124 2.229556 3.488519 2.937185 4.770620 5.078075 4.247302 2.713611 1.104696 2.813740 5.351143 4.017235 4.665001 5.964201 4.851398 6.208791 3.677288 3.754525 5.649254 5.012005 5.459198 6.048193 3.776061 2.560322 2.927195 1.778596 0.000000 6.453673 2.214319 2.845427 2.760133 4.155890 4.270444 3.676415 3.502400 1.105804 3.174803 4.766261 4.525781 5.414430 6.434791 6.215918 7.663355 2.494661 3.354929 4.874512 4.775718 4.307927 5.351256 4.382227 3.785087 3.788347 1.789450 1.793284 0.000000 3.759480 2.781357 4.217994 2.206040 5.003579 4.709781 3.385738 3.368719 2.601246 1.101772 3.975576 2.100507 2.710533 3.887119 3.736247 5.256232 4.413289 4.909809 6.040939 5.188442 5.156516 5.493377 4.084946 2.899611 4.143092 3.657884 2.120777 2.729125 0.000000 5.427063 4.604921 4.978478 3.204238 4.257790 2.960680 2.186078 5.225444 5.740621 3.595615 1.108928 3.368086 4.630408 4.762539 6.095589 7.203355 5.247885 5.998037 5.043993 4.319719 3.492830 2.673490 4.894782 5.353244 6.282715 6.664306 6.071496 5.691304 4.634051 0.000000 4.865779 4.280874 4.944083 2.749380 4.746603 3.486460 2.195499 5.182306 4.982031 2.683606 1.101736 2.606649 3.685193 3.733715 5.636010 6.953719 4.979734 6.015656 5.626976 5.050143 3.744821 3.730307 5.228906 5.150564 6.220069 6.021471 5.181319 4.711771 3.494592 1.784413 0.000000 6.539378 4.647406 4.727973 3.361968 4.159164 2.642904 2.161191 5.716110 5.523925 3.987074 1.108194 4.206984 5.438637 5.499876 7.189638 8.471508 4.613398 5.823125 4.765102 4.654088 2.560819 2.665744 5.601273 6.010593 6.668790 6.404994 6.041324 5.159917 4.804815 1.774405 1.795784 0.000000 2.804771 4.156765 5.267857 2.838157 5.137934 4.403370 3.042764 4.289085 5.018245 2.145998 2.802195 1.099074 2.220113 2.857888 3.475718 4.629856 5.754410 6.119850 6.194016 4.942210 5.159653 4.556385 4.207712 3.861598 5.377814 6.027241 4.858050 5.248064 3.092680 2.653313 2.458963 3.886392 0.000000 2.125491 4.969070 6.443461 4.126694 7.008888 6.511051 5.021958 5.147271 4.869597 2.641876 5.026034 2.156151 1.115290 2.184751 2.670877 4.055365 6.706548 7.132911 8.092649 7.012097 7.026439 7.057066 5.671978 4.323444 5.952568 5.857321 4.141347 4.989940 2.336471 5.386102 4.205993 5.934764 3.117943 0.000000 2.659655 6.523781 7.718963 5.161583 7.676289 6.733054 5.309397 6.733528 7.012977 4.053700 4.511332 2.786701 2.180085 1.104458 4.086711 4.940144 8.026380 8.610045 8.706238 7.574156 7.276641 6.821915 6.787419 6.097780 7.768516 8.087951 6.620579 7.035246 4.543947 4.344423 3.680665 5.326019 2.659957 3.103140 0.000000 3.379422 6.162695 7.356158 4.835213 7.563364 6.578331 5.090823 6.701000 6.316914 3.643695 4.349193 2.818447 2.183779 1.104238 4.615878 5.781944 7.439406 8.282610 8.572221 7.700492 6.903614 6.897541 6.998916 6.124513 7.676617 7.411997 5.921454 6.107310 3.825207 4.615071 3.288956 5.008194 3.218130 2.529986 1.794796 0.000000 2.602275 7.093821 8.450229 5.918527 8.701347 7.884408 6.376275 7.286771 7.219125 4.548882 5.782285 3.488098 2.177693 1.103935 3.943059 4.764258 8.688664 9.267051 9.767543 8.658584 8.366128 8.163048 7.569775 6.492833 8.208292 8.263004 6.605856 7.210968 4.618121 5.851831 4.816672 6.579693 3.860712 2.523264 1.788805 1.798561 0.000000 2.122092 5.339133 6.881265 5.017195 7.507317 7.440450 6.135939 4.809562 5.303587 3.778433 6.517607 3.405293 2.699873 4.024428 1.114084 2.190818 7.431233 7.270569 8.591430 7.218568 8.179915 7.955657 5.293861 3.724639 5.371745 6.024962 4.387305 5.867094 3.486709 6.680950 5.972580 7.559161 4.108587 2.411830 4.612268 4.748169 4.101404 0.000000 2.128941 4.460807 5.890625 4.088440 6.243266 6.232377 5.064507 3.700342 4.935240 3.172187 5.538521 2.728262 2.765931 4.174137 1.110891 2.189805 6.618116 6.297521 7.319486 5.784017 7.117203 6.606659 3.878759 2.684280 4.425669 5.666820 4.295867 5.630860 3.377702 5.518907 5.246127 6.633464 3.062589 3.053752 4.405011 4.926309 4.613305 1.797600 0.000000 3.390137 6.750795 8.146464 6.593670 8.538320 8.681546 7.582812 5.708008 7.043376 5.654294 8.015276 5.114793 4.631086 5.774070 2.178345 1.105620 8.935609 8.354637 9.566253 7.941610 9.607075 8.994456 5.841907 4.670311 6.114380 7.582729 6.242025 7.828911 5.656675 7.883179 7.678427 9.118886 5.372964 4.761215 5.978092 6.718340 5.775942 2.538467 2.535964 0.000000 2.668555 6.902065 8.240377 6.386401 8.348067 8.243967 7.110661 6.007396 7.471094 5.447511 7.258072 4.553310 4.089160 4.936566 2.175513 1.103883 9.030757 8.628510 9.389476 7.717156 9.196892 8.368816 5.912808 5.057592 6.664699 8.176289 6.808753 8.150022 5.741299 6.926599 6.926439 8.356467 4.497888 4.617163 4.839459 5.977004 4.999353 3.107071 2.536731 1.793462 0.000000 2.664636 7.497793 8.972644 7.015558 9.327331 9.187929 7.907100 6.744361 7.719267 5.821109 8.028006 4.987983 4.046909 4.813417 2.177729 1.103820 9.640666 9.359456 10.407400 8.838709 10.039096 9.465829 6.919487 5.676066 7.324200 8.428141 6.867643 8.315577 5.807366 7.880638 7.490715 9.106705 5.263872 4.224269 5.029791 5.834048 4.535964 2.538362 3.106759 1.794504 1.787819 0.000000 C15H26O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,11,14,8,9,15,5,6,12,10,3,7,13,4,2,1/E:(4,5)/CRV:9.3,10.3,12.3,14.3/rA:42OCCC3CCC3CCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s1;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7528686 0.2743400 0.2322037 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= 11026 NPrTT= 54370 LenC2= 10112 LenP2D= 32444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.16D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.063643863339 -661.193818006773 -0.130174143434 -661.455734310327 -0.261916303554 -661.458289505927 -0.002555195601 -661.466550086291 -0.008260580364 -661.466829232947 -0.000279146656 -661.466858337667 -0.000029104720 -661.466865671769 -0.000007334102 -661.466882605355 -0.000016933586 -661.466882652964 -0.000000047609 -661.466882877979 -0.000000225015 -661.466883043026 -0.000000165047 -661.466883050448 -0.000000007422 -661.466883050643 -0.000000000195 -661.466883050754 -0.000000000112 -661.466883050768 -0.000000000013 -661.466883051 16 6.578297041509e+02 -3.831896812395e+03 1.364916798043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738132. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 2.91D+02 1.23D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 8.13D+01 2.64D+00. 126 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 1.24D-01 2.28D-02. 126 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 1.83D-05 3.08D-04. 50 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 1.21D-09 2.67D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 6.36D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 557 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.527 -3.407 169.953 5.153 -6.981 136.435 324.896 -11.434 274.253 4.291 -26.409 237.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3117.300S 2017-07-29T22:13:35.000+02:00 -18.74657 -9.94309 -9.92994 -9.91158 -9.90266 -9.89707 -9.89624 -9.89223 -9.89140 -9.88705 -9.88461 -9.88068 -9.87965 -9.87782 -9.87782 -9.87619 -0.91301 -0.76701 -0.72037 -0.70796 -0.69103 -0.66285 -0.64317 -0.61094 -0.60908 -0.60171 -0.55535 -0.53972 -0.51958 -0.50647 -0.48990 -0.44597 -0.42778 -0.41854 -0.41098 -0.39621 -0.39330 -0.38408 -0.37423 -0.37012 -0.36886 -0.35247 -0.34874 -0.34457 -0.34255 -0.33924 -0.32489 -0.32042 -0.31795 -0.31391 -0.30605 -0.30334 -0.30008 -0.29563 -0.29067 -0.27306 -0.26551 -0.25711 -0.24821 -0.23669 -0.19397 -0.18225 -0.04417 0.02321 0.07647 0.08166 0.08891 0.09484 0.09617 0.10708 0.11298 0.11642 0.11867 0.12414 0.13158 0.13338 0.13811 0.14264 0.14582 0.15264 0.15459 0.15609 0.16355 0.16916 0.17433 0.17678 0.18204 0.18583 0.18853 0.19292 0.19325 0.19571 0.19805 0.20349 0.20840 0.21104 0.21998 0.22215 0.23056 0.23561 0.23812 0.25215 0.25749 0.26015 0.27256 0.27740 0.27884 0.28791 0.28926 0.29457 0.30375 0.30846 0.31847 0.32742 0.32847 0.33794 0.34887 0.35415 0.35965 0.36626 0.37430 0.39210 0.39451 0.39504 0.40448 0.41145 0.41678 0.42566 0.44008 0.44480 0.45207 0.46895 0.48614 0.49135 0.49708 0.50779 0.51468 0.52538 0.54171 0.54852 0.55517 0.58358 0.59157 0.61569 0.62953 0.63707 0.66694 0.66909 0.72313 0.74292 0.79761 0.80564 0.82898 0.86418 0.87614 0.88980 0.89868 0.90966 0.92678 0.94392 0.95561 0.96395 0.98169 0.99427 1.01268 1.03089 1.05232 1.06579 1.07714 1.08665 1.08821 1.09043 1.10036 1.10673 1.11116 1.11212 1.11520 1.13465 1.14706 1.16827 1.18244 1.19519 1.20965 1.24224 1.24810 1.26255 1.28220 1.29702 1.31644 1.33902 1.35209 1.41363 1.43207 1.45417 1.46865 1.75213 22.39416 22.49882 22.54482 22.58340 22.59435 22.61275 22.63059 22.64576 22.65418 22.65813 22.66867 22.69267 22.71560 22.76545 22.79045 41.54833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276376 0.222473 -0.438039 0.228232 -0.453825 -0.498918 0.202116 -0.754118 -0.770675 -0.357119 -0.829626 -0.188993 -0.075670 -0.722218 -0.203669 -0.682466 0.198223 0.199135 0.204677 0.206461 0.215178 0.214291 0.224221 0.226449 0.210167 0.217746 0.209529 0.224548 0.214740 0.222954 0.252485 0.218912 0.257415 0.183507 0.223723 0.212062 0.231727 0.175982 0.202734 0.199524 0.227206 0.225297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.276376 0.222473 -0.040681 0.228232 -0.042687 -0.069449 0.202116 -0.093282 -0.118853 -0.142378 -0.135274 0.068422 0.107838 -0.054707 0.175046 -0.030440 0.00000 -6.92208729e-01 -2.14720675e-01 1.85059356e-01 2.08526990e+02 -3.40704335e+00 1.69952973e+02 5.15257811e+00 -6.98057794e+00 1.36435108e+02 -10.7053 0.0001 0.0002 0.0005 2.7896 6.0350 23.8451 38.0173 54.9744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6919 37.8211 54.8084 57.5251 93.4985 97.4583 122.4902 136.9584 173.6094 199.3821 205.0450 226.3133 235.2029 246.5341 254.8579 259.0238 269.0725 299.4378 307.1490 350.2827 363.1070 376.5261 392.1568 408.4067 418.0203 466.0078 475.9204 510.3110 522.7991 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