Gaussian 09 GINC-KIMIK2123 CBGUSER 000024222 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:8,9,19,18,16,17,11,14,15,10,13,7,12,6,5,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3/rA:44OOONCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s6;s5;s5;s4;s10;s1;s3s11;s12;s12;s14;s15;s16s17;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s10;s10;s2;s11;s11;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25183.inp" -scrdir="/scratch/" chk=000024222.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024222 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 5 12 6 32 13 19 7 10 29 6 8 9 7 20 21 22 23 24 25 26 27 28 11 30 31 13 33 34 14 15 35 36 16 37 17 38 18 39 18 40 41 42 43 44 1.4304 1.3665 1.4328 0.9725 1.4208 1.4213 1.463 1.4545 1.0198 1.5515 1.5329 1.5345 1.5361 1.0944 1.0965 1.0919 1.0949 1.0955 1.0965 1.0951 1.0945 1.0969 1.5252 1.0967 1.0966 1.5227 1.0976 1.0969 1.3922 1.3922 1.0957 1.0966 1.3948 1.0859 1.3949 1.0814 1.3947 1.0861 1.395 1.0861 1.0861 1.0943 1.0943 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 13 7 7 10 1 1 1 6 6 8 2 2 2 5 5 7 4 4 4 6 6 21 5 5 5 23 23 24 5 5 5 26 26 27 4 4 4 11 11 30 10 10 10 13 13 33 1 1 14 3 3 3 11 11 35 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 3 3 3 42 42 43 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 32 19 10 29 29 6 8 9 8 9 9 5 7 20 7 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 30 31 30 31 31 13 33 34 33 34 34 14 15 15 11 35 36 35 36 36 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 42 43 44 43 44 44 116.4674 107.4821 111.5597 110.7112 109.5435 109.6659 109.7142 108.2802 106.5058 112.1564 110.8891 109.1026 109.0633 107.9134 104.7561 114.6563 110.4213 109.5309 110.4265 106.5328 111.4722 108.7602 112.262 107.1303 112.6069 111.6455 110.6823 108.234 106.1919 107.1831 111.7662 112.1955 110.3155 109.0374 105.3286 107.9001 110.3067 110.4184 110.5326 109.1139 108.6819 107.7231 111.5273 110.5784 109.7318 109.6073 109.5043 105.7237 119.8106 119.7924 120.397 108.8692 108.5647 109.5086 111.1291 109.9915 108.7501 119.8041 121.0755 119.101 119.7921 122.3512 117.797 120.0014 120.0049 119.9924 120.0018 120.0183 119.9767 120.0035 120.0034 119.9927 110.5433 110.5345 108.3456 110.1743 108.5882 108.5895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 32 32 32 19 19 19 13 13 13 10 10 10 29 29 29 7 7 7 29 29 29 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 2 2 2 5 5 5 20 20 20 4 4 4 30 30 30 31 31 31 10 10 10 33 33 33 34 34 34 1 1 15 15 1 1 14 14 12 12 37 37 12 12 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 12 12 6 6 6 13 13 13 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 8 9 14 15 5 7 20 11 35 36 42 43 44 6 21 22 6 21 22 11 30 31 11 30 31 2 7 20 2 7 20 2 7 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 21 22 4 21 22 4 21 22 13 33 34 13 33 34 13 33 34 3 35 36 3 35 36 3 35 36 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 62.7028 -59.9999 -177.2163 90.0033 -89.9781 179.3662 -55.4942 61.1515 179.1712 -59.7217 58.8805 61.1705 -61.0823 -179.9541 178.7477 -63.313 53.2335 57.6838 175.6231 -67.8304 179.9475 59.2631 -59.8336 -59.061 -179.7454 61.1579 -176.4055 62.4836 -61.8095 -56.0295 -177.1404 58.5665 66.2209 -54.8899 -179.183 72.8509 -49.1481 -168.4591 -48.3537 -170.3526 70.3363 -171.6147 66.3864 -52.9246 -52.407 -175.2435 64.4235 66.9118 -55.9247 -176.2576 -169.076 68.0875 -52.2455 57.9322 -58.6314 -177.0014 179.6723 63.1087 -55.2613 -55.5641 -172.1277 69.5023 -59.1082 63.1287 179.3723 62.3541 -175.409 -59.1653 179.5657 -58.1975 58.0462 179.3628 59.8389 -60.6451 56.5687 -62.9552 176.5609 -58.9858 -178.5097 61.0063 -179.9668 1.6456 0.0145 -178.3731 179.9711 -2.9039 -0.0102 177.1149 -0.0115 -179.6025 178.4079 -1.1831 0.0031 179.3521 -177.2515 2.0974 0.0045 -179.7672 179.5955 -0.1762 -0.0002 179.7715 -179.3495 0.4222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11670 LenP2D= 36606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00283 0.00332 0.00419 0.00454 0.00489 0.00600 0.00884 0.00983 0.01408 0.01417 0.01459 0.02102 0.02156 0.02158 0.02159 0.02163 0.02168 0.02176 0.02195 0.02232 0.02255 0.02526 0.03527 0.04212 0.04333 0.04545 0.04830 0.04884 0.05354 0.05435 0.05485 0.05564 0.05636 0.05718 0.05767 0.05835 0.05872 0.06345 0.07156 0.08026 0.08512 0.08853 0.09353 0.10038 0.10568 0.11106 0.11947 0.12326 0.12602 0.12793 0.13566 0.14817 0.15523 0.15857 0.15908 0.15998 0.15999 0.16000 0.16001 0.16002 0.16005 0.16013 0.16042 0.16079 0.16206 0.16706 0.17051 0.18441 0.18868 0.20626 0.21606 0.21913 0.21936 0.22002 0.22052 0.22964 0.23257 0.24138 0.24919 0.25399 0.27068 0.27838 0.29050 0.29377 0.29883 0.30104 0.33207 0.33448 0.33953 0.34007 0.34031 0.34052 0.34082 0.34086 0.34132 0.34183 0.34197 0.34238 0.34285 0.34300 0.34318 0.34359 0.34416 0.34486 0.34820 0.35241 0.35270 0.35284 0.35301 0.35886 0.37501 0.38354 0.40845 0.42149 0.42295 0.42337 0.43227 0.44243 0.45185 0.46465 0.46541 0.47063 0.48364 0.52300 0.53282 RFO step: Lambda=-1.07134449D-07. 1 2 3 0.00153789 0.00000211 0.00000000 0.00000104 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.87575 2.67651 2.77348 1.90751 2.77230 2.76003 2.81519 2.80897 1.95060 2.94283 2.90446 2.90014 2.92680 2.10796 2.08722 2.09713 2.08699 2.08643 2.08415 2.08499 2.08548 2.08466 2.91162 2.09328 2.10809 2.89669 2.09424 2.09014 2.67731 2.67821 2.10057 2.10636 2.66927 2.06884 2.67067 2.06942 2.67389 2.07099 2.67255 2.07128 2.07003 2.10036 2.10050 2.08142 2.09722 1.78846 1.95868 2.01388 1.94128 1.93111 1.87312 1.95397 1.80718 1.91226 1.96598 1.94850 1.88729 1.87926 1.90525 2.01221 1.87580 1.90222 1.87328 1.86762 1.99469 1.90808 1.93739 1.88049 1.94916 1.93548 1.89161 1.89817 1.88285 1.90546 1.93431 1.90963 1.92369 1.90871 1.88080 1.90630 1.94924 1.87672 1.95405 1.91876 1.89995 1.86299 1.97962 1.92547 1.90193 1.90035 1.89311 1.85926 2.08816 2.09823 2.09208 1.86623 1.92475 1.92310 1.93857 1.92779 1.88388 2.09276 2.07673 2.11357 2.09271 2.08355 2.10658 2.10113 2.08728 2.09476 2.10068 2.08805 2.09443 2.08689 2.09825 2.09799 1.94724 1.94764 1.85717 1.89475 1.90851 1.90788 1.39171 -0.70722 -2.80867 1.60532 -1.64070 -2.71429 -0.52946 1.53320 -3.12010 -1.01049 1.06745 1.05708 -1.06591 3.13744 -2.79635 -0.74985 1.33036 1.26880 -2.96788 -0.88767 3.13430 1.02786 -1.01312 -0.92573 -3.03217 1.21003 3.13002 1.02628 -1.09848 -1.02793 -3.13168 1.02675 1.15218 -0.95157 -3.07632 1.05992 -1.06023 3.13164 -1.01603 -3.13618 1.05569 3.07696 0.95681 -1.13450 -0.79228 -2.89844 1.28825 1.22558 -0.88058 -2.97708 -2.89743 1.27959 -0.81691 0.82686 -1.19300 3.01805 2.93498 0.91512 -1.15701 -1.23775 3.02558 0.95345 -1.09013 1.04699 3.08243 0.99161 3.12873 -1.11902 3.02659 -1.11948 0.91597 -3.08625 1.09614 -0.99362 1.04595 -1.05484 3.13858 -0.97067 -3.07147 1.12195 3.05299 -0.07143 0.01545 -3.10897 -3.05046 0.06274 -0.01353 3.09967 -0.00461 -3.13928 3.11944 -0.01523 0.00075 3.13564 -3.11207 0.02282 -0.00813 -3.13843 3.12651 -0.00379 0.01007 3.14036 -3.12480 0.00550 0.00012 0.00002 0.00006 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 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-0.00004 0.00007 0.00004 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00008 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00021 0.00003 -0.00010 0.00000 0.00020 0.00003 0.00060 -0.00050 -0.00032 0.00007 0.00018 -0.00005 -0.00014 -0.00012 -0.00003 0.00002 0.00009 0.00018 0.00023 0.00000 -0.00002 -0.00013 0.00004 -0.00012 0.00004 -0.00008 0.00021 -0.00005 -0.00014 0.00001 0.00013 0.00011 -0.00017 0.00013 -0.00014 -0.00007 0.00005 0.00005 0.00006 -0.00013 -0.00002 -0.00002 -0.00011 0.00004 0.00005 0.00008 0.00000 -0.00007 -0.00066 0.00065 0.00002 0.00006 0.00000 -0.00003 0.00000 -0.00011 0.00008 0.00006 -0.00006 0.00000 -0.00008 0.00034 -0.00027 -0.00006 0.00006 0.00000 0.00006 -0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00011 -0.00005 -0.00004 -0.00109 -0.00127 -0.00076 0.00349 0.00359 0.00002 -0.00012 0.00001 0.00007 0.00010 0.00018 0.00000 -0.00014 -0.00008 0.00032 0.00028 0.00012 0.00010 0.00006 -0.00010 -0.00023 -0.00013 -0.00017 0.00008 0.00017 0.00013 -0.00020 0.00006 -0.00025 -0.00039 -0.00014 -0.00045 -0.00027 -0.00001 -0.00032 0.00151 0.00160 0.00150 0.00103 0.00112 0.00101 0.00077 0.00086 0.00075 -0.00037 -0.00069 -0.00058 0.00024 -0.00008 0.00004 0.00044 0.00012 0.00024 0.00015 0.00009 0.00030 -0.00011 -0.00017 0.00004 0.00015 0.00010 0.00030 -0.00014 -0.00008 -0.00011 -0.00013 -0.00007 -0.00010 -0.00023 -0.00017 -0.00020 0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00001 -0.00001 0.00011 0.00005 -0.00003 -0.00009 -0.00012 -0.00032 -0.00005 -0.00026 0.00013 -0.00005 0.00019 0.00002 0.00004 0.00003 0.00024 0.00023 -0.00014 -0.00012 0.00003 0.00006 0.00006 0.00003 0.00006 0.00004 2.87583 2.67669 2.77360 1.90755 2.77242 2.76010 2.81509 2.80894 1.95056 2.94276 2.90450 2.90010 2.92686 2.10787 2.08719 2.09716 2.08703 2.08643 2.08418 2.08502 2.08545 2.08473 2.91166 2.09328 2.10811 2.89670 2.09428 2.09016 2.67730 2.67819 2.10057 2.10636 2.66930 2.06886 2.67075 2.06940 2.67392 2.07099 2.67256 2.07128 2.07005 2.10035 2.10048 2.08145 2.09702 1.78849 1.95857 2.01387 1.94148 1.93115 1.87373 1.95346 1.80687 1.91233 1.96616 1.94845 1.88715 1.87914 1.90522 2.01222 1.87589 1.90240 1.87351 1.86762 1.99466 1.90795 1.93743 1.88037 1.94919 1.93540 1.89183 1.89812 1.88271 1.90547 1.93445 1.90973 1.92352 1.90885 1.88066 1.90623 1.94930 1.87678 1.95411 1.91862 1.89993 1.86297 1.97951 1.92551 1.90198 1.90043 1.89312 1.85919 2.08749 2.09888 2.09210 1.86628 1.92475 1.92307 1.93857 1.92768 1.88395 2.09282 2.07667 2.11357 2.09263 2.08389 2.10631 2.10107 2.08734 2.09476 2.10074 2.08804 2.09439 2.08688 2.09828 2.09797 1.94724 1.94764 1.85715 1.89485 1.90845 1.90784 1.39062 -0.70849 -2.80943 1.60881 -1.63711 -2.71427 -0.52958 1.53321 -3.12003 -1.01039 1.06763 1.05707 -1.06605 3.13737 -2.79603 -0.74957 1.33048 1.26890 -2.96782 -0.88778 3.13408 1.02773 -1.01330 -0.92565 -3.03200 1.21016 3.12983 1.02633 -1.09873 -1.02833 -3.13182 1.02630 1.15191 -0.95158 -3.07665 1.06143 -1.05863 3.13314 -1.01501 -3.13506 1.05670 3.07773 0.95767 -1.13375 -0.79265 -2.89913 1.28768 1.22582 -0.88066 -2.97703 -2.89699 1.27971 -0.81666 0.82701 -1.19291 3.01836 2.93487 0.91495 -1.15697 -1.23760 3.02567 0.95375 -1.09027 1.04691 3.08232 0.99148 3.12866 -1.11911 3.02636 -1.11965 0.91576 -3.08620 1.09615 -0.99364 1.04596 -1.05487 3.13853 -0.97063 -3.07146 1.12194 3.05310 -0.07139 0.01543 -3.10906 -3.05058 0.06242 -0.01359 3.09941 -0.00449 -3.13933 3.11963 -0.01521 0.00079 3.13567 -3.11183 0.02305 -0.00827 -3.13854 3.12654 -0.00373 0.01012 3.14039 -3.12474 0.00554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000015 0.009042 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.956929e-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 R43 R44 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 5 12 6 32 13 19 7 10 29 6 8 9 7 20 21 22 23 24 25 26 27 28 11 30 31 13 33 34 14 15 35 36 16 37 17 38 18 39 18 40 41 42 43 44 1.5218 1.4164 1.4677 1.0094 1.467 1.4605 1.4897 1.4864 1.0322 1.5573 1.537 1.5347 1.5488 1.1155 1.1045 1.1098 1.1044 1.1041 1.1029 1.1033 1.1036 1.1032 1.5408 1.1077 1.1156 1.5329 1.1082 1.1061 1.4168 1.4172 1.1116 1.1146 1.4125 1.0948 1.4133 1.0951 1.415 1.0959 1.4143 1.0961 1.0954 1.1115 1.1115 1.1014 -DE/DX = 0.0001|-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|-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 5 6 13 7 7 10 1 1 1 6 6 8 2 2 2 5 5 7 4 4 4 6 6 21 5 5 5 23 23 24 5 5 5 26 26 27 4 4 4 11 11 30 10 10 10 13 13 33 1 1 14 3 3 3 11 11 35 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 3 3 3 42 42 43 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 32 19 10 29 29 6 8 9 8 9 9 5 7 20 7 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 30 31 30 31 31 13 33 34 33 34 34 14 15 15 11 35 36 35 36 36 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 42 43 44 43 44 44 120.162 102.4715 112.2238 115.3866 111.2273 110.6446 107.322 111.954 103.544 109.5644 112.6423 111.6409 108.1335 107.6739 109.1625 115.2911 107.4754 108.9892 107.3311 107.0068 114.2872 109.3251 111.0044 107.7439 111.6784 110.8946 108.3815 108.7569 107.8795 109.1747 110.8279 109.4135 110.2194 109.3613 107.7621 109.2229 111.6835 107.5284 111.9589 109.9366 108.8592 106.7413 113.4241 110.3213 108.9723 108.8818 108.4674 106.5278 119.6426 120.2196 119.8671 106.927 110.2801 110.1856 111.0719 110.4542 107.9382 119.9062 118.9877 121.0986 119.9032 119.3784 120.6981 120.386 119.5922 120.0206 120.3602 119.6365 120.0023 119.5699 120.2211 120.2058 111.5687 111.5913 106.4081 108.5609 109.3494 109.3138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 32 32 32 19 19 19 13 13 13 10 10 10 29 29 29 7 7 7 29 29 29 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 2 2 2 5 5 5 20 20 20 4 4 4 30 30 30 31 31 31 10 10 10 33 33 33 34 34 34 1 1 15 15 1 1 14 14 12 12 37 37 12 12 38 38 14 14 39 39 15 15 40 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 12 12 6 6 6 13 13 13 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 8 9 14 15 5 7 20 11 35 36 42 43 44 6 21 22 6 21 22 11 30 31 11 30 31 2 7 20 2 7 20 2 7 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 21 22 4 21 22 4 21 22 13 33 34 13 33 34 13 33 34 3 35 36 3 35 36 3 35 36 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 79.7392 -40.5205 -160.9247 91.9782 -94.0052 -155.5172 -30.3357 87.846 -178.7683 -57.8966 61.1606 60.566 -61.0719 179.7623 -160.2191 -42.9631 76.2241 72.6969 -170.0471 -50.8599 179.5824 58.892 -58.0477 -53.0401 -173.7305 69.3298 179.3372 58.8013 -62.9382 -58.8963 -179.4322 58.8283 66.015 -54.5209 -176.2604 60.7289 -60.7467 179.4299 -58.2143 -179.6899 60.4867 176.2967 54.8211 -65.0023 -45.394 -166.0681 73.8115 70.2206 -50.4535 -170.5739 -166.0108 73.3151 -46.8052 47.3757 -68.3539 172.9218 168.1621 52.4324 -66.2918 -70.9176 173.3527 54.6285 -62.4598 59.9881 176.6103 56.8149 179.2628 -64.115 173.4108 -64.1413 52.4809 -176.8293 62.804 -56.9305 59.9287 -60.4381 179.8274 -55.6155 -175.9823 64.2833 174.9235 -4.0928 0.8855 -178.1308 -174.7787 3.5947 -0.7755 177.5979 -0.2644 -179.8677 178.7308 -0.8726 0.0431 179.659 -178.3084 1.3075 -0.466 -179.8186 179.1357 -0.2169 0.5767 179.9294 -179.0378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 242.16539999999986 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2.908943 3.197795 3.891700 2.800677 2.520243 3.091766 0.000000 7.472238 4.562763 2.126764 3.416441 6.543469 5.277289 4.584562 7.407608 6.503722 2.811372 2.187751 8.348387 1.114638 9.621946 8.223665 10.636743 9.396467 10.539904 2.708785 5.795694 4.463060 5.436488 7.757529 8.350707 6.978520 6.387118 5.859893 7.543131 3.945226 2.585069 3.794243 3.616326 3.095725 2.530973 1.800338 0.000000 2.663040 5.697707 11.162075 6.918697 3.434197 4.688962 5.607590 3.146033 4.178844 8.113115 9.410957 2.170058 9.806507 1.094784 3.437894 2.188887 3.921871 3.451467 11.824342 4.597448 5.908242 5.343927 3.095005 2.601146 4.196188 4.617361 5.109790 3.809984 7.024747 8.235750 8.176593 6.535609 9.497757 10.263345 9.173933 9.917735 0.000000 2.681789 4.505526 8.063814 3.963809 3.487266 3.125312 3.165955 4.293363 4.697412 5.028527 6.105073 2.174985 6.904916 3.440707 1.095090 3.921570 2.185568 3.448716 9.043599 2.529625 4.055197 2.430729 3.922604 4.927984 5.087188 4.618894 5.401892 5.335296 3.624370 5.642264 4.841705 4.718111 5.864061 6.917474 6.433890 7.376627 4.333996 0.000000 4.618844 7.450923 12.546013 8.417818 5.509091 6.389569 7.294684 5.052129 6.548807 9.676490 10.833396 3.439943 11.313672 2.173737 3.922755 1.095922 3.439391 2.180554 13.243220 5.893744 7.849902 6.854417 4.485476 4.702676 6.045413 6.942776 7.442139 6.302082 8.238252 10.025244 9.645013 8.208825 10.683631 11.726275 10.610784 11.623629 2.519267 5.017348 0.000000 4.627045 6.576804 9.877600 6.209052 5.538751 5.340916 5.628517 5.834725 6.888626 7.274325 8.114531 3.441372 8.903995 3.923416 2.175006 3.439512 1.096073 2.179842 10.820212 4.462832 6.561232 4.922557 5.090308 6.296772 6.692564 6.940348 7.642142 7.325274 5.612633 8.021001 7.030659 6.841377 7.621786 8.931725 8.343551 9.536187 5.017788 2.514437 4.347363 0.000000 5.343112 7.805716 11.994107 8.137272 6.311809 6.642510 7.305007 6.134771 7.612437 9.338086 10.295622 3.930040 10.933602 3.445873 3.445686 2.182283 2.181479 1.095412 12.805123 5.842933 8.108018 6.697627 5.320703 6.213605 7.083055 7.855068 8.461249 7.705041 7.677640 9.939415 9.183633 8.333093 9.902845 11.168142 10.261452 11.462908 4.358925 4.355198 2.514631 2.513442 0.000000 9.246725 5.822242 2.135903 5.268388 8.190388 6.792034 6.603565 8.604227 8.536575 5.209006 4.106037 9.808242 2.721928 10.971220 9.508388 11.763508 10.419030 11.512315 1.111465 6.916138 6.860958 7.453389 8.665198 9.644152 8.003249 8.716913 7.849148 9.532444 5.265971 5.429569 6.166049 4.952123 4.243753 4.597284 2.497330 3.109932 11.366912 8.743799 12.703006 10.409373 12.283763 0.000000 9.701029 6.352595 2.136236 5.645842 8.631805 7.333301 6.911738 9.221989 8.670492 5.198452 4.122628 10.472311 2.726274 11.682823 10.292606 12.618051 11.349012 12.468202 1.111536 7.698092 6.894692 7.793226 9.477591 10.195355 8.604453 8.715851 7.896149 9.657444 5.918673 5.107326 6.129681 5.454208 4.631489 4.263413 3.075259 2.529015 11.985126 9.479068 13.573282 11.409186 13.321646 1.804820 0.000000 10.558666 7.338912 2.062815 6.301328 9.610530 8.177141 7.720503 10.183505 9.869555 5.850314 4.473319 11.152930 3.353102 12.394057 10.757223 13.183015 11.664343 12.848724 1.101441 8.328014 7.905575 8.470934 10.268241 11.223103 9.642322 9.898238 9.203886 10.902304 6.296461 6.059247 6.642471 6.396627 4.585958 4.552476 3.673814 3.692989 12.830065 9.891385 14.166577 11.559098 13.606483 1.805480 1.805139 0.000000 0.6960110 0.1301096 0.1208221 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= 234 234 234 234 234 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11405 LenP2D= 35535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.19D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -865.416433164288 -865.538070602877 -0.121637438589 -865.791045762461 -0.252975159583 -865.803546589778 -0.012500827318 -865.810136761687 -0.006590171909 -865.811064714656 -0.000927952969 -865.811082897487 -0.000018182831 -865.811086067372 -0.000003169886 -865.811271314114 -0.000185246742 -865.811271830513 -0.000000516399 -865.811271773328 0.000000057185 -865.811271943116 -0.000000169788 -865.811271949744 -0.000000006629 -865.811271950106 -0.000000000361 -865.811271950164 -0.000000000059 -865.811271950154 0.000000000010 -865.811271950 16 8.628576170423e+02 -5.000635536685e+03 1.781465696995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 4160749568 MDV= 3742357111 LenX= 3742357111 LenY= 3742299070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01859536e-01 -2.96824951e-01 2.16676153e-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 43 44 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003089131 0.008449860 -0.041066840 -0.007416489 0.030478222 0.014642413 0.011950320 -0.028224401 -0.007954601 -0.005310193 0.008367854 0.009888173 0.015123141 0.028897209 0.019339795 0.006133295 -0.004174692 -0.005156833 -0.005050551 0.009939451 0.001360914 0.007073926 0.006138201 0.014846579 -0.004275331 0.001094727 -0.006863081 0.014194448 -0.007710780 0.000710369 0.003960189 -0.000172381 -0.000241091 -0.004215344 -0.010076931 0.003687242 -0.010542423 -0.000427138 -0.004784740 -0.016379545 0.002560560 0.002907844 0.006635324 -0.015378065 -0.004127720 -0.008519378 -0.000950643 0.003147532 0.002806880 -0.007940359 -0.001342155 -0.004481282 -0.013410181 0.006831572 0.009713748 -0.001286035 0.006420605 -0.010199280 -0.013361986 -0.001774313 -0.000015106 0.005754121 -0.002062735 -0.009885854 -0.004680503 -0.010149883 -0.000881773 -0.005457686 0.002665716 -0.003494825 0.001457476 -0.005213350 0.004453394 0.002622568 0.001300744 0.003899474 -0.003073574 -0.004252910 0.004120913 -0.000695154 0.004699694 -0.005998053 0.001535881 0.001472960 -0.001196058 -0.011209829 0.006585059 -0.000961211 0.006938215 -0.001702079 -0.004548973 -0.005571560 -0.012397540 0.017178204 -0.005990147 0.000557356 -0.002059225 -0.005159199 0.004593239 0.004467546 -0.000436345 -0.004451807 -0.009376843 0.005459567 0.004633781 0.000469945 0.012017621 -0.005200727 -0.000347873 0.006106376 -0.001246878 0.006310287 0.004936029 -0.004645699 -0.005895749 0.000142841 0.002823497 0.003715267 -0.005462213 -0.000920167 -0.002236538 -0.005719775 0.002598511 -0.004174820 0.006209217 0.010322636 0.004236198 0.011788327 -0.001304016 0.004109348 -0.004324747 0.000822935 0.041066840 0.008877028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.839913877119 -865.839944152207 -0.000030275089 -865.839944122333 0.000000029874 -865.839944292559 -0.000000170226 -865.839944333365 -0.000000040806 -865.839944335959 -0.000000002594 -865.839944335962 -0.000000000003 -865.839944335977 -0.000000000016 -865.839944336 8 8.614460573674e+02 -4.911306068941e+03 1.737854634179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 4160749568 MDV= 3742357111 LenX= 3742357111 LenY= 3742299070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763711 -18.758452 -18.737606 -14.003973 -9.961456 -9.956544 -9.943397 -9.939661 -9.933492 -9.933307 -9.925625 -9.909568 -9.908619 -9.906395 -9.905796 -9.903934 -9.901052 -9.876371 -9.876331 -0.936738 -0.927052 -0.913167 -0.833771 -0.772884 -0.723275 -0.710426 -0.677144 -0.661410 -0.654571 -0.622755 -0.617371 -0.579247 -0.564080 -0.548880 -0.542533 -0.535147 -0.497452 -0.459588 -0.450540 -0.441021 -0.435508 -0.428000 -0.416513 -0.413015 -0.410340 -0.405513 -0.394729 -0.390262 -0.388055 -0.376942 -0.375536 -0.368730 -0.357416 -0.341360 -0.339086 -0.328425 -0.325727 -0.320681 -0.315069 -0.313246 -0.311094 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S 1.13234 0.85940 0.93822 0.92708 1.17150 1.12348 1.12851 0.35832 0.29966 0.40128 1.13235 0.85945 0.94130 0.92979 1.00237 1.21332 1.22153 0.24277 0.46880 0.46733 1.13240 0.85938 0.94577 0.90981 1.05113 1.20515 1.15105 0.26117 0.42470 0.33556 1.15937 0.83102 0.82826 0.78193 0.93269 1.04113 1.06349 0.14239 0.25444 0.33339 1.17460 0.81379 0.75180 0.48307 0.79957 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0.240448 0.231665 0.224826 0.209042 0.264998 0.225934 0.237585 0.219150 0.262361 0.212353 0.207082 0.357424 0.210951 0.224711 0.199983 0.183018 0.241088 0.230617 0.226622 0.224530 0.228515 0.201662 0.200386 0.232589 0.00000 2.61021639e-01 -2.79402688e-01 -1.21262318e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6635 -0.7102 -0.0308 0.9723 -112.9405 -111.9601 -119.1052 6.6649 -3.2067 -1.8144 1.7281 2.7085 -4.4366 6.6649 -3.2067 -1.8144 -85.2569 -29.3876 -8.8105 -31.3571 47.3693 71.8842 26.7629 -4.5429 -4.0479 4.0135 -9367.6166 -1487.8904 -740.1524 106.7980 226.1660 -220.2811 -44.8233 43.9930 -29.3696 -1827.0051 -1674.8288 -402.6781 -29.1633 -26.3677 -106.8595 0 -865.8399443 8.035E-9 3.061E-5 1.2847889,2.0137112,-3.2985,4.9552195,-2.3840832,-1.3489356 C01 [X(C15H25N1O3)] 0.2610216 -0.2794027 -0.0121262 @ -0.000129246 0.000016819 -0.000073946 0.000033925 0.000028750 0.000015607 0.000024582 -0.000015169 -0.000002502 -0.000052002 -0.000019058 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0.000000447 -0.000013428 0.000015031 0.000006129 0.000002601 0.000002397 -0.000012020 -0.000008070 0.000002490 -0.000004965 -0.000006944 -0.000005453 -0.000003569 -0.000003538 0.000001075 0.000000290 -0.000015156 -0.000015596 -0.000000108 0.000004091 -0.000008686 -0.000027713 -0.000004001 -0.000001282 -0.000000324 0.000002275 -0.000001225 -0.000002526 -0.000002314 -0.000000831 -0.000006309 0.000001154 0.000005429 -0.000012490 0.000001349 0.000009208 -0.000005054 -0.000002866 0.000011821 -0.000004773 0.000003456 242.16539999999986 AuxInfo=1/0/N:8,9,19,18,16,17,11,14,15,10,13,7,12,6,5,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3/rA:44OOONCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s6;s5;s5;s4;s10;s1;s3s11;s12;s12;s14;s15;s16s17;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s10;s10;s2;s11;s11;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000024222 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:8,9,19,18,16,17,11,14,15,10,13,7,12,6,5,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3/rA:44OOONCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s6;s5;s5;s4;s10;s1;s3s11;s12;s12;s14;s15;s16s17;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s10;s10;s2;s11;s11;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26616.inp" -scrdir="/scratch/" chk=000024222-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024222 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000449 0.000093 0.122498 0.026098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.358686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.1654432689 240 556 240 73 73 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 44 44 44 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 0 0 242.16539999999986 AuxInfo=1/0/N:8,9,19,18,16,17,11,14,15,10,13,7,12,6,5,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3/rA:44OOONCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s6;s5;s5;s4;s10;s1;s3s11;s12;s12;s14;s15;s16s17;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s10;s10;s2;s11;s11;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.767627 0.000000 8.766489 5.879166 0.000000 4.419945 2.688696 4.395832 0.000000 1.521779 2.449861 7.952768 3.871516 0.000000 2.480345 1.467662 6.497685 2.448005 1.557277 0.000000 3.017227 2.435779 5.834595 1.489736 2.623868 1.548794 0.000000 2.535150 2.889695 8.720970 4.961146 1.536975 2.527925 3.948029 0.000000 2.401034 3.021730 8.212926 4.361135 1.534686 2.573035 3.091848 2.541127 0.000000 5.501181 3.941025 3.814272 1.486441 5.065157 3.798106 2.515464 6.284508 5.236124 0.000000 6.867686 4.780217 2.410674 2.505166 6.329245 4.919795 3.869739 7.386263 6.588631 1.540762 0.000000 1.416350 4.527328 9.396695 5.101732 2.547113 3.214877 3.885706 2.960197 3.728541 6.289413 7.536643 0.000000 7.378909 4.543984 1.467039 3.062035 6.545219 5.130609 4.442657 7.382405 6.754037 2.569317 1.532865 8.094238 0.000000 2.449127 5.525996 10.700849 6.453724 3.415167 4.377500 5.226838 3.292243 4.450319 7.673836 8.914921 1.416772 9.396856 0.000000 2.456677 4.857001 8.984025 4.837801 3.439901 3.493332 3.893358 3.952750 4.729421 5.991536 7.098473 1.417246 7.796313 2.452687 0.000000 3.738760 6.593875 11.525635 7.382150 4.699241 5.451995 6.283998 4.432743 5.837472 8.626089 9.774537 2.449078 10.300283 1.412516 2.826869 0.000000 3.744390 6.047911 9.959028 6.026914 4.718502 4.775192 5.232331 4.943263 6.053260 7.176884 8.158772 2.450092 8.870808 2.827395 1.413258 2.444842 0.000000 4.248021 6.822799 11.191974 7.204559 5.238000 5.621198 6.292136 5.145920 6.524293 8.415022 9.443383 2.834629 10.068470 2.453416 2.453126 1.414961 1.414251 0.000000 9.554905 6.283397 1.460544 5.365273 8.565421 7.161887 6.742116 9.143915 8.789930 4.992687 3.744724 10.199110 2.430272 11.428890 9.883186 12.268736 10.849957 12.006171 0.000000 2.708653 2.114977 6.695435 2.775380 2.170880 1.115484 2.183437 2.725369 3.508792 4.230276 5.182607 2.918640 5.446172 4.072512 2.864495 4.920174 3.983688 4.887788 7.375642 0.000000 3.304652 2.745112 6.026602 2.098043 2.816680 2.179661 1.104511 4.233795 2.686746 2.616455 4.077418 4.446662 4.582817 5.704704 4.696115 6.891000 6.086075 7.058427 6.894564 3.093358 0.000000 2.751298 3.409785 6.515694 2.193367 2.950363 2.205102 1.109754 4.333412 3.526972 2.975557 4.355835 3.444535 5.199674 4.843600 3.258494 5.808543 4.576443 5.705804 7.549999 2.500943 1.788468 0.000000 2.819293 3.254433 8.838969 5.122914 2.199091 2.775450 4.244299 1.104386 3.509230 6.544360 7.545429 2.713039 7.578197 2.963171 3.467855 3.839083 4.241510 4.400332 9.276335 2.505888 4.773601 4.509172 0.000000 2.807423 3.899017 9.756094 5.933179 2.189005 3.501089 4.794453 1.104089 2.763520 7.192738 8.370366 3.187911 8.392448 3.100351 4.414260 4.275452 5.304352 5.251062 10.170506 3.741115 4.943778 5.073415 1.795229 0.000000 3.473103 2.500291 8.328685 4.984098 2.155859 2.743256 4.196332 1.102884 2.806172 6.282980 7.254568 4.009509 7.026435 4.380719 4.879876 5.465504 5.873768 6.128500 8.592888 3.069604 4.397140 4.818605 1.784355 1.798683 0.000000 2.514623 3.574021 8.123719 4.204316 2.185571 2.917060 2.863885 3.490364 1.103330 4.835881 6.293087 3.930921 6.658809 4.799296 4.796428 6.172313 6.170742 6.760637 8.840733 3.873654 2.229011 3.113115 4.344529 3.713980 3.850235 0.000000 3.370372 2.619352 7.667659 4.255037 2.167734 2.738462 3.268198 2.891906 1.103591 5.063390 6.285811 4.636269 6.227457 5.379926 5.534011 6.736676 6.861185 7.383937 8.108337 3.774543 2.745431 3.986073 3.893650 3.252006 2.718583 1.800720 0.000000 2.751358 3.939601 9.286794 5.454229 2.177720 3.521405 4.151446 2.692992 1.103155 6.327369 7.689626 3.956446 7.830647 4.341367 5.167346 5.745275 6.391237 6.639150 9.814982 4.330946 3.751004 4.467814 3.721289 2.453501 3.032535 1.782387 1.799036 0.000000 4.669448 3.133017 4.443494 1.032215 4.266129 2.769543 2.097215 5.211708 5.035305 2.087317 2.678539 5.072402 3.314689 6.422004 4.550300 7.181732 5.578649 6.824887 5.449664 2.669570 2.970555 2.470290 5.152875 6.229667 5.301178 4.947061 5.025663 6.093234 0.000000 5.611565 3.957883 4.116937 2.104366 5.052371 3.982878 2.739268 6.307160 4.899398 1.107716 2.182866 6.599342 2.801662 7.935339 6.522768 9.012590 7.802804 8.960326 5.141695 4.660810 2.380358 3.351051 6.743933 7.137010 6.225400 4.441433 4.597621 5.959312 2.974383 0.000000 5.546127 4.728632 4.580223 2.166588 5.411261 4.272948 2.805562 6.747681 5.588629 1.115552 2.174761 6.271310 3.513765 7.679625 5.862692 8.576459 7.002684 8.287757 5.878232 4.627860 2.916124 2.844241 6.974133 7.593494 6.907636 5.016456 5.604423 6.638924 2.537632 1.784205 0.000000 4.396703 1.009408 4.878379 1.995604 3.244503 1.952638 2.299175 3.865660 3.710664 3.144081 3.823572 5.148540 3.537864 6.272669 5.263677 7.292465 6.449797 7.373228 5.345414 2.492681 2.636459 3.349430 4.146850 4.883478 3.504253 4.038023 3.255325 4.719157 2.493575 3.227489 4.047995 0.000000 7.042308 5.126937 2.640177 2.770697 6.618554 5.135392 4.175846 7.606079 7.102923 2.188172 1.108226 7.514010 2.162715 8.890667 6.884797 9.611232 7.800719 9.130168 4.003817 5.160511 4.631720 4.501600 7.606245 8.628414 7.543370 6.849884 6.900452 8.202657 2.509930 3.103872 2.542498 4.202219 0.000000 7.661855 5.758610 2.597128 3.447716 7.197080 5.863159 4.675155 8.337783 7.314469 2.169193 1.106057 8.385628 2.155725 9.781487 7.942741 10.658965 9.008018 10.317620 3.983214 6.188175 4.722104 5.062814 8.551184 9.283662 8.220918 6.899121 7.009429 8.401288 3.681425 2.533175 2.444465 4.815481 1.774525 0.000000 6.889784 3.786701 2.125618 2.777371 5.957986 4.506926 4.128664 6.624064 6.329537 2.865549 2.193286 7.518361 1.111573 8.760788 7.243681 9.625946 8.275482 9.412342 2.683197 4.722788 4.429638 4.966793 6.744528 7.669036 6.215803 6.399937 5.794733 7.386011 2.908942 3.197795 3.891699 2.800677 2.520242 3.091766 0.000000 7.472238 4.562763 2.126764 3.416440 6.543469 5.277288 4.584562 7.407607 6.503722 2.811371 2.187751 8.348386 1.114638 9.621946 8.223664 10.636743 9.396467 10.539904 2.708785 5.795693 4.463060 5.436488 7.757530 8.350706 6.978520 6.387118 5.859893 7.543131 3.945226 2.585069 3.794242 3.616326 3.095725 2.530974 1.800338 0.000000 2.663041 5.697708 11.162076 6.918698 3.434198 4.688963 5.607590 3.146033 4.178844 8.113116 9.410958 2.170058 9.806507 1.094785 3.437895 2.188887 3.921871 3.451468 11.824343 4.597449 5.908242 5.343928 3.095005 2.601146 4.196189 4.617361 5.109791 3.809983 7.024748 8.235751 8.176593 6.535609 9.497757 10.263346 9.173933 9.917735 0.000000 2.681789 4.505526 8.063814 3.963810 3.487266 3.125312 3.165955 4.293363 4.697412 5.028527 6.105073 2.174986 6.904916 3.440707 1.095090 3.921569 2.185568 3.448717 9.043599 2.529625 4.055197 2.430729 3.922604 4.927984 5.087189 4.618893 5.401893 5.335296 3.624370 5.642264 4.841705 4.718111 5.864060 6.917474 6.433890 7.376627 4.333997 0.000000 4.618845 7.450924 12.546014 8.417818 5.509092 6.389569 7.294683 5.052129 6.548807 9.676490 10.833396 3.439943 11.313671 2.173736 3.922755 1.095922 3.439391 2.180554 13.243220 5.893744 7.849902 6.854416 4.485475 4.702676 6.045413 6.942776 7.442139 6.302081 8.238252 10.025245 9.645012 8.208825 10.683630 11.726275 10.610783 11.623629 2.519267 5.017348 0.000000 4.627045 6.576804 9.877600 6.209052 5.538752 5.340915 5.628516 5.834724 6.888626 7.274325 8.114530 3.441373 8.903994 3.923416 2.175006 3.439512 1.096074 2.179843 10.820211 4.462832 6.561232 4.922557 5.090307 6.296772 6.692565 6.940347 7.642142 7.325274 5.612632 8.021001 7.030658 6.841377 7.621786 8.931725 8.343550 9.536187 5.017788 2.514436 4.347363 0.000000 5.343112 7.805716 11.994107 8.137272 6.311809 6.642510 7.305007 6.134771 7.612436 9.338085 10.295621 3.930040 10.933601 3.445873 3.445686 2.182283 2.181478 1.095411 12.805123 5.842933 8.108017 6.697626 5.320702 6.213604 7.083055 7.855068 8.461249 7.705040 7.677640 9.939415 9.183633 8.333093 9.902844 11.168141 10.261452 11.462907 4.358925 4.355198 2.514631 2.513442 0.000000 9.246725 5.822242 2.135903 5.268388 8.190389 6.792034 6.603566 8.604227 8.536575 5.209006 4.106037 9.808243 2.721928 10.971221 9.508388 11.763508 10.419031 11.512316 1.111465 6.916138 6.860959 7.453390 8.665199 9.644153 8.003250 8.716913 7.849149 9.532444 5.265971 5.429569 6.166049 4.952124 4.243753 4.597284 2.497331 3.109932 11.366912 8.743799 12.703007 10.409373 12.283764 0.000000 9.701028 6.352594 2.136236 5.645841 8.631804 7.333300 6.911739 9.221989 8.670491 5.198451 4.122627 10.472311 2.726274 11.682823 10.292606 12.618050 11.349013 12.468202 1.111535 7.698092 6.894692 7.793226 9.477591 10.195355 8.604454 8.715851 7.896149 9.657444 5.918673 5.107326 6.129680 5.454208 4.631489 4.263413 3.075259 2.529015 11.985126 9.479067 13.573282 11.409186 13.321645 1.804819 0.000000 10.558665 7.338912 2.062815 6.301328 9.610530 8.177141 7.720503 10.183505 9.869554 5.850313 4.473318 11.152930 3.353102 12.394057 10.757223 13.183015 11.664343 12.848725 1.101441 8.328014 7.905575 8.470934 10.268241 11.223103 9.642323 9.898237 9.203886 10.902304 6.296461 6.059247 6.642471 6.396627 4.585958 4.552477 3.673815 3.692989 12.830066 9.891385 14.166577 11.559098 13.606483 1.805479 1.805139 0.000000 C15H25NO3 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 0 0 242.16539999999986 AuxInfo=1/0/N:8,9,19,18,16,17,11,14,15,10,13,7,12,6,5,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,13.3/rA:44OOONCCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4s6;s5;s5;s4;s10;s1;s3s11;s12;s12;s14;s15;s16s17;s3;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s10;s10;s2;s11;s11;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6960111 0.1301096 0.1208221 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= 13530 NPrTT= 67635 LenC2= 11405 LenP2D= 35535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.19D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -865.478102587002 -865.584693145341 -0.106590558340 -865.814465937627 -0.229772792286 -865.830183260982 -0.015717323355 -865.838654694833 -0.008471433851 -865.839708395432 -0.001053700599 -865.839733455191 -0.000025059759 -865.839738334357 -0.000004879166 -865.839912183957 -0.000173849600 -865.839912538980 -0.000000355023 -865.839912518654 0.000000020326 -865.839912646056 -0.000000127402 -865.839912653400 -0.000000007344 -865.839912653650 -0.000000000250 -865.839912653707 -0.000000000056 -865.839912653693 0.000000000014 -865.839912654 16 8.614460923960e+02 -4.911306435367e+03 1.737854987048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391502. IVT= 195202 IEndB= 195202 NGot= 4160749568 MDV= 3742356707 LenX= 3742356707 LenY= 3742298666 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209173. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.55D+02 6.07D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 5.95D+01 1.55D+00. 132 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.24D-01 5.28D-02. 132 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.58D-05 4.95D-04. 64 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 7.93D-09 1.17D-05. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.76D-13 8.95D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.22D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 597 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.437 -9.195 181.501 -13.174 3.441 134.565 329.942 -8.134 327.091 -32.691 12.883 224.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2477.600S 2017-04-28T15:53:35.000+02:00 -18.76369 -18.75845 -18.73761 -14.00396 -9.96146 -9.95653 -9.94341 -9.93966 -9.93349 -9.93330 -9.92564 -9.90956 -9.90861 -9.90639 -9.90579 -9.90393 -9.90105 -9.87637 -9.87634 -0.93673 -0.92705 -0.91317 -0.83377 -0.77288 -0.72328 -0.71043 -0.67714 -0.66141 -0.65457 -0.62275 -0.61737 -0.57925 -0.56408 -0.54888 -0.54253 -0.53515 -0.49745 -0.45959 -0.45054 -0.44103 -0.43551 -0.42800 -0.41651 -0.41302 -0.41034 -0.40551 -0.39473 -0.39026 -0.38806 -0.37694 -0.37553 -0.36872 -0.35742 -0.34136 -0.33908 -0.32842 -0.32572 -0.32068 -0.31507 -0.31324 -0.31109 -0.30575 -0.30415 -0.29659 -0.27765 -0.26861 -0.26262 -0.22846 -0.21817 -0.21215 -0.20407 -0.19924 -0.19230 -0.03935 -0.03634 0.03674 0.05004 0.06242 0.07798 0.08364 0.09252 0.09392 0.09572 0.10139 0.10863 0.11471 0.12310 0.12915 0.12947 0.13048 0.13459 0.14128 0.14249 0.14650 0.14817 0.15486 0.16591 0.16831 0.17182 0.17414 0.17885 0.18095 0.18379 0.18537 0.19328 0.19686 0.20645 0.21114 0.21425 0.21851 0.22528 0.22816 0.23155 0.24295 0.24373 0.25059 0.25272 0.25854 0.26642 0.27164 0.27962 0.28932 0.29986 0.30798 0.31547 0.32118 0.32524 0.33007 0.34000 0.34431 0.34803 0.35032 0.35793 0.36257 0.36535 0.37253 0.37601 0.37947 0.39779 0.39959 0.40377 0.40504 0.41081 0.41261 0.41861 0.43741 0.43770 0.44991 0.46364 0.47291 0.47851 0.49182 0.49809 0.51168 0.51506 0.52899 0.56236 0.56793 0.59681 0.61525 0.61973 0.63306 0.64495 0.65248 0.66410 0.67281 0.71431 0.71876 0.73772 0.77179 0.78734 0.80411 0.82996 0.84910 0.86121 0.87177 0.87862 0.90114 0.90611 0.91339 0.92528 0.94304 0.95205 0.95567 0.96924 0.97530 0.99945 1.01124 1.01998 1.02375 1.03464 1.04718 1.05362 1.06401 1.08495 1.09211 1.09684 1.09817 1.11872 1.12192 1.13709 1.15726 1.16880 1.18931 1.19702 1.20435 1.20981 1.22241 1.23180 1.26727 1.29260 1.31348 1.32602 1.34699 1.35626 1.39894 1.49031 1.55977 1.71498 1.76388 1.78419 22.29049 22.46820 22.49497 22.52834 22.54302 22.55812 22.58185 22.61458 22.63382 22.64265 22.64903 22.66001 22.66471 22.67575 22.77476 31.49078 41.52862 41.56108 41.59105 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 43 44 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.339820 -0.478977 -0.276136 -0.368105 0.334409 -0.066062 -0.451006 -0.732293 -0.762144 -0.358651 -0.426114 0.327477 -0.240014 -0.345825 -0.349857 -0.211317 -0.212033 -0.245633 -0.499531 0.203988 0.240508 0.231715 0.224806 0.209027 0.265004 0.225980 0.237625 0.219163 0.262363 0.212340 0.207083 0.357427 0.210964 0.224720 0.199968 0.183002 0.241065 0.230625 0.226636 0.224514 0.228520 0.201648 0.200371 0.232569 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.339820 -0.121550 -0.276136 -0.105742 0.334409 0.137925 0.021217 -0.033457 -0.079375 0.060772 0.009570 0.327477 0.142956 -0.104760 -0.119232 0.015320 0.012482 -0.017113 0.135058 0.00000 -2.44480007e-01 -2.94010459e-01 -9.98912987e-03 2.25437305e+02 -9.19539357e+00 1.81500606e+02 -1.31743815e+01 3.44053408e+00 1.34564649e+02 -16.9357 -6.8715 -5.4035 -0.0004 0.0001 0.0005 5.1290 15.9337 25.5560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7920 14.6442 25.5249 37.1456 46.5703 69.7582 80.6444 92.9344 106.2963 113.5698 153.2910 184.7385 204.3389 207.3863 219.0851 233.4521 248.6715 253.5905 265.0097 295.1163 308.6800 336.3857 373.3014 394.3963 407.9353 412.7250 431.1303 481.2808 528.6450 535.0037 561.4806 595.6133 611.5696 645.6830 693.8768 698.7204 771.0870 780.9808 799.7589 810.1874 832.8883 850.5779 867.9540 875.2112 907.6028 909.3122 931.1272 931.8140 964.1936 974.0067 987.0847 987.9083 994.9132 1018.7446 1034.3362 1035.5356 1058.6209 1066.2927 1070.0355 1096.9048 1106.5572 1119.3502 1130.8430 1135.1767 1155.7428 1162.5380 1167.2344 1168.0557 1192.7792 1208.4519 1220.9086 1235.4735 1256.8083 1274.8767 1294.9505 1299.3585 1308.8531 1317.1351 1326.2660 1368.4861 1372.3155 1372.6484 1385.6013 1385.9612 1406.8476 1433.9758 1438.6918 1441.2414 1457.1764 1457.4718 1463.5185 1467.6067 1468.0854 1470.3155 1474.5558 1475.9459 1487.4025 1491.9914 1492.8246 1587.5549 1599.1435 2902.3715 2911.3584 2913.0866 2925.4543 2962.4884 2972.3846 2991.0874 2991.7488 2995.2004 2997.8447 3011.5444 3050.6875 3059.3371 3089.0964 3097.5757 3101.4332 3101.8362 3106.5207 3125.0462 3133.3360 3150.2127 3158.4269 3169.5577 3248.1136 3405.1666 4.1482 4.3264 3.4096 3.7441 2.1349 4.2272 2.9415 3.8281 3.4741 3.4844 3.1495 2.5458 1.3373 1.9648 1.3562 1.4034 2.4156 2.2058 2.3475 3.0192 4.1297 2.8347 3.4904 4.0730 3.0145 2.9186 3.8437 3.1808 2.7329 2.9777 3.4544 3.5087 6.5108 1.2036 2.9289 2.0863 1.5463 1.7828 2.6143 1.1977 1.2431 4.0887 2.0271 2.6002 2.5885 1.6961 1.6136 1.6190 1.3716 1.8168 1.3158 5.8110 1.4275 2.0549 2.4716 2.0146 3.7235 5.0650 1.5629 2.2447 1.4653 1.5964 2.2054 2.6785 1.3808 1.3282 1.3300 1.0613 2.4556 2.3510 1.3996 1.9347 1.2540 1.1816 1.3757 1.2839 1.3433 1.2719 1.2934 1.3676 7.6582 1.2826 1.2778 1.3803 1.5487 2.2327 1.1588 1.1932 1.0514 1.0614 1.1538 1.1724 1.4492 1.1640 1.0838 1.0844 1.0806 1.0690 1.0789 6.4588 6.2132 1.0696 1.0816 1.0549 1.0389 1.0649 1.1001 1.0356 1.0663 1.1026 1.0352 1.0872 1.0965 1.1009 1.1003 1.0993 1.0996 1.0970 1.0996 1.0846 1.0886 1.0926 1.0960 1.1008 1.0636 1.0738 0.0003 0.0005 0.0013 0.0030 0.0027 0.0121 0.0113 0.0195 0.0231 0.0265 0.0436 0.0512 0.0329 0.0498 0.0384 0.0451 0.0880 0.0836 0.0971 0.1549 0.2318 0.1890 0.2866 0.3733 0.2956 0.2929 0.4209 0.4341 0.4500 0.5022 0.6416 0.7334 1.4348 0.2957 0.8308 0.6001 0.5417 0.6407 0.9852 0.4632 0.5081 1.7429 0.8997 1.1735 1.2563 0.8263 0.8243 0.8282 0.7513 1.0155 0.7554 3.3414 0.8326 1.2565 1.5579 1.2728 2.4586 3.3930 1.0544 1.5913 1.0571 1.1785 1.6617 2.0336 1.0867 1.0576 1.0676 0.8531 2.0584 2.0229 1.2292 1.7399 1.1670 1.1315 1.3592 1.2771 1.3558 1.3000 1.3405 1.5090 8.4974 1.4238 1.4454 1.5622 1.8060 2.7050 1.4132 1.4602 1.3154 1.3284 1.4561 1.4878 1.8403 1.4826 1.3885 1.3919 1.4086 1.4020 1.4167 9.5908 9.3613 5.3084 5.4014 5.2744 5.2385 5.5067 5.7263 5.4587 5.6230 5.8279 5.4813 5.8096 6.0124 6.0710 6.1860 6.2146 6.2320 6.2186 6.2521 6.2404 6.2969 6.3885 6.4418 6.5158 6.6116 7.3361 0.0883 0.1982 0.0240 0.6337 6.2510 4.4461 1.7650 3.3364 2.1406 4.9443 2.6268 3.3503 1.0363 1.6712 2.7721 1.7131 0.1641 0.3686 3.2297 1.5587 6.0375 2.0586 3.9110 5.2741 1.6466 0.1095 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