Gaussian 09 GINC-KIMIK2101 CBGUSER 000121712 EM64L-G09RevD.01 27-Aug-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 256.16879999999986 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,19,20,17,18,13,14,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;;s13;s1s3s13;s2s4s14;s13;s14;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4221.inp" -scrdir="/scratch/" chk=000121712.chk nprocshared=8 mem=21GB #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 000121712 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 16 16 16 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 5 15 6 16 15 16 7 8 9 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 15 17 16 18 19 39 20 40 20 41 42 1.4281 1.3589 1.4316 1.3671 1.2211 1.2366 1.5279 1.5272 1.528 1.5279 1.5272 1.528 1.0962 1.0966 1.0929 1.0962 1.0961 1.0949 1.0924 1.0967 1.0956 1.0963 1.0965 1.0928 1.0961 1.0959 1.0948 1.0928 1.0965 1.0963 1.3808 1.4848 1.3818 1.4571 1.3949 1.3949 1.0862 1.395 1.087 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 7 7 8 2 2 2 10 10 11 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 14 14 15 13 13 16 1 1 3 2 2 4 13 13 19 14 14 20 17 17 20 18 18 19 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 7 8 9 8 9 9 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 3 13 13 4 14 14 19 39 39 20 40 40 20 41 41 19 42 42 115.7988 116.7617 108.5598 107.5273 108.5631 110.6036 110.893 110.5871 108.5546 107.5313 108.5687 110.6 110.89 110.5894 111.0001 110.4217 114.4544 107.8241 107.1643 105.6292 110.746 110.7513 111.8743 106.3999 108.4318 108.4429 114.8084 110.3327 110.7991 105.7738 107.1051 107.6624 111.0341 110.4697 114.3344 107.8724 107.1585 105.6304 110.738 110.738 111.8853 106.3978 108.4413 108.4458 114.4822 110.4656 110.8786 105.8026 107.0103 107.8644 120.3162 121.9778 117.706 122.2824 119.0152 118.7024 126.2244 110.5122 123.2634 124.1949 111.4719 124.3332 119.0006 121.3776 119.6217 120.0028 121.8799 118.111 120.0046 120.0003 119.9951 119.9989 120.0187 119.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 5 16 16 16 6 6 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 13 13 39 39 14 14 40 40 17 17 41 41 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 15 15 6 6 6 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 8 9 3 13 10 11 12 4 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 18 16 18 1 3 1 3 19 39 19 39 2 4 2 4 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 60.0026 179.6933 -60.6338 -0.0047 -179.936 59.9997 179.6856 -60.6333 0.0042 -179.9426 44.9346 164.4585 -76.5205 -72.8155 46.7083 165.7294 164.1185 -76.3577 42.6634 58.7669 -59.0328 179.8581 177.1478 59.3482 -61.7609 -59.6088 -177.4085 61.4824 73.3426 -167.2731 -48.1372 -45.8393 73.5451 -167.3191 -168.9148 -49.5305 69.6054 44.4514 164.0891 -76.9348 -73.2984 46.3392 165.3153 163.6372 -76.7252 42.2509 58.8034 -58.9801 179.9088 177.1785 59.395 -61.7161 -59.5828 -177.3663 61.5226 75.0088 -165.6951 -46.1707 -44.1685 75.1277 -165.3479 -167.239 -47.9428 71.5815 -0.0141 179.9631 -179.9733 0.004 -90.0249 90.0413 89.936 -89.9978 -0.0123 179.9995 -179.9725 0.0393 149.9219 -30.0248 -30.0554 149.9978 0.0094 179.0879 179.9875 -0.934 0.0072 -179.9444 179.9957 0.044 -0.0143 179.7816 -179.1271 0.6688 0.0059 -179.7901 179.9575 0.1616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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= 13530 NPrTT= 68382 LenC2= 12184 LenP2D= 38505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.03D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00296 0.00335 0.00398 0.00400 0.00406 0.00406 0.01107 0.01567 0.01690 0.01892 0.02058 0.02130 0.02155 0.02159 0.02162 0.02215 0.02235 0.03051 0.03578 0.03880 0.03974 0.04222 0.05469 0.05534 0.05580 0.05583 0.05609 0.05617 0.05647 0.05687 0.05706 0.05720 0.05772 0.05812 0.05834 0.06351 0.06721 0.06857 0.08073 0.08481 0.14126 0.15663 0.15937 0.15943 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16009 0.16011 0.16028 0.16070 0.16131 0.16763 0.16867 0.17162 0.18998 0.21980 0.22535 0.22834 0.24262 0.24751 0.24845 0.25040 0.26273 0.27830 0.29122 0.29448 0.29635 0.29696 0.29838 0.30154 0.32368 0.33774 0.34062 0.34070 0.34077 0.34089 0.34095 0.34106 0.34110 0.34130 0.34132 0.34145 0.34196 0.34226 0.34250 0.34308 0.34464 0.34572 0.34691 0.35164 0.35243 0.35268 0.35285 0.36020 0.37804 0.40959 0.42656 0.42724 0.44676 0.46064 0.46521 0.46865 0.48422 0.53218 0.56838 0.63639 0.87496 0.93711 RFO step: Lambda=-1.12113792D-06. 1 2 3 0.00258954 0.00000367 0.00000000 0.00000301 0.00000004 0.00000004 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 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 2.89582 2.61364 2.89051 2.63040 2.37462 2.37334 2.91349 2.90637 2.91286 2.91336 2.90680 2.91394 2.08745 2.08950 2.08095 2.08513 2.08587 2.08771 2.08068 2.08918 2.08513 2.08723 2.08889 2.08046 2.08600 2.08528 2.08746 2.08043 2.08901 2.08743 2.69375 2.84704 2.67579 2.84028 2.68059 2.66630 2.06855 2.66562 2.06590 2.67101 2.06963 2.06968 2.10981 2.11533 1.90066 1.77646 1.90432 1.94877 1.97360 1.94877 1.90752 1.77823 1.90763 1.94550 1.96797 1.94705 1.92961 1.90789 1.93669 1.88809 1.90411 1.89650 1.92796 1.93014 1.91712 1.89431 1.89738 1.89623 1.94316 1.90394 1.92137 1.89890 1.89581 1.90008 1.92679 1.90639 1.93776 1.88871 1.90413 1.89920 1.93268 1.92997 1.91702 1.89254 1.89420 1.89660 1.94301 1.90613 1.92869 1.89708 1.90192 1.88585 2.17058 2.08508 2.02709 2.11944 2.08076 2.07734 2.19323 1.93640 2.15001 2.17792 1.93041 2.17387 2.10914 2.06672 2.10730 2.10934 2.06859 2.10514 2.08988 2.09309 2.10020 2.09125 2.09258 2.09925 1.17705 -3.04617 -0.98467 -0.17922 3.05076 1.09259 -3.13057 -1.06874 -0.02637 3.06920 0.96687 3.04350 -1.14833 -0.98099 1.09563 -3.09619 3.08689 -1.11967 0.97169 1.08545 -1.01200 -3.10484 3.11056 1.01311 -1.07973 -0.94391 -3.04136 1.14899 1.25222 -2.93514 -0.85125 -0.86573 1.23010 -2.96920 -3.08103 -0.98521 1.09868 0.92792 3.00267 -1.18611 -1.02419 1.05056 -3.13822 3.05326 -1.15518 0.93923 1.05843 -1.03978 -3.13290 3.09104 0.99284 -1.10029 -0.97499 -3.07319 1.11687 1.17527 -3.01301 -0.94077 -0.95000 1.14490 -3.06605 3.12828 -1.06000 1.01224 -0.19383 3.06286 2.98110 -0.04541 -0.79657 2.43082 2.31270 -0.74309 0.03335 -3.11400 -3.07759 0.05824 2.69145 -0.49603 -0.56501 2.53069 0.02339 -3.13432 -3.00592 0.11956 0.00158 3.13773 -3.13412 0.00203 0.01149 3.13750 -3.11364 0.01236 -0.02408 3.13316 3.12298 -0.00297 0.00021 -0.00011 0.00001 -0.00018 0.00005 0.00007 -0.00003 -0.00007 0.00001 -0.00009 0.00007 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00006 -0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00014 0.00019 -0.00005 0.00006 -0.00005 -0.00004 0.00000 -0.00005 0.00000 -0.00004 -0.00001 0.00000 0.00031 -0.00027 0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00001 -0.00010 0.00002 0.00005 0.00007 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00019 -0.00003 -0.00016 0.00017 -0.00003 -0.00015 0.00006 -0.00004 -0.00002 -0.00010 -0.00004 0.00013 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00009 -0.00010 -0.00006 -0.00005 -0.00002 -0.00012 -0.00005 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-0.00041 -0.00028 -0.00081 -0.00111 -0.00098 0.00009 -0.00011 0.00026 0.00006 -0.00004 0.00004 -0.00020 -0.00012 0.00011 -0.00017 0.00026 -0.00002 -0.00018 -0.00080 0.00003 -0.00060 -0.00017 -0.00017 -0.00036 -0.00037 -0.00017 -0.00013 0.00011 0.00015 0.00010 0.00006 0.00011 0.00007 0.00007 0.00011 0.00002 0.00007 0.00058 -0.00019 0.00042 -0.00020 0.00005 0.00009 -0.00019 -0.00011 -0.00006 -0.00017 0.00015 -0.00018 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00008 0.00006 0.00004 -0.00017 0.00001 -0.00001 0.00009 -0.00003 -0.00002 0.00006 0.00008 0.00000 -0.00004 0.00010 0.00042 -0.00008 0.00013 -0.00008 -0.00006 0.00001 -0.00007 -0.00002 -0.00003 -0.00001 0.00000 0.00068 -0.00071 0.00037 -0.00026 0.00000 -0.00023 -0.00002 0.00015 -0.00066 0.00009 -0.00017 0.00033 0.00004 0.00034 0.00021 -0.00029 0.00007 -0.00004 -0.00012 0.00017 -0.00007 0.00012 0.00003 -0.00006 -0.00001 0.00000 -0.00039 0.00032 0.00025 -0.00042 -0.00012 0.00038 0.00010 0.00004 -0.00005 0.00010 0.00012 -0.00032 -0.00004 0.00018 0.00003 -0.00004 -0.00005 -0.00007 -0.00018 -0.00001 0.00009 -0.00009 0.00013 0.00007 0.00011 -0.00001 -0.00010 -0.00003 0.00001 0.00003 0.00008 -0.00021 0.00011 -0.00026 0.00018 0.00003 -0.00001 -0.00003 0.00004 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00006 -0.00083 -0.00108 -0.00104 0.00027 0.00055 -0.00156 -0.00142 -0.00106 0.00012 -0.00097 -0.00342 -0.00352 -0.00346 -0.00318 -0.00329 -0.00323 -0.00317 -0.00328 -0.00322 -0.00248 -0.00244 -0.00253 -0.00230 -0.00225 -0.00235 -0.00240 -0.00235 -0.00245 -0.00089 -0.00145 -0.00064 -0.00134 -0.00190 -0.00110 -0.00113 -0.00169 -0.00088 0.00061 0.00082 0.00042 0.00070 0.00091 0.00051 -0.00006 0.00015 -0.00025 -0.00020 -0.00023 -0.00027 -0.00077 -0.00080 -0.00085 -0.00019 -0.00022 -0.00026 -0.00082 -0.00105 -0.00092 0.00012 -0.00011 0.00002 -0.00063 -0.00086 -0.00073 0.00019 0.00000 0.00031 0.00012 -0.00040 -0.00013 -0.00051 -0.00024 0.00006 -0.00013 0.00017 -0.00003 0.00044 -0.00065 0.00063 -0.00046 -0.00021 -0.00019 -0.00040 -0.00037 -0.00015 -0.00011 0.00005 0.00009 0.00013 0.00007 0.00010 0.00005 0.00005 0.00011 0.00001 0.00007 2.89640 2.61346 2.89093 2.63020 2.37467 2.37343 2.91330 2.90626 2.91280 2.91319 2.90696 2.91376 2.08743 2.08954 2.08095 2.08513 2.08587 2.08779 2.08073 2.08922 2.08497 2.08723 2.08888 2.08055 2.08598 2.08526 2.08751 2.08051 2.08901 2.08739 2.69385 2.84746 2.67571 2.84040 2.68051 2.66623 2.06856 2.66555 2.06588 2.67098 2.06963 2.06967 2.11049 2.11463 1.90102 1.77620 1.90432 1.94854 1.97358 1.94892 1.90686 1.77832 1.90745 1.94582 1.96800 1.94739 1.92983 1.90759 1.93676 1.88805 1.90400 1.89667 1.92788 1.93026 1.91715 1.89425 1.89737 1.89623 1.94277 1.90426 1.92162 1.89847 1.89569 1.90045 1.92689 1.90643 1.93771 1.88881 1.90425 1.89888 1.93263 1.93015 1.91705 1.89249 1.89415 1.89653 1.94283 1.90612 1.92878 1.89699 1.90205 1.88592 2.17069 2.08507 2.02698 2.11941 2.08077 2.07738 2.19331 1.93619 2.15012 2.17766 1.93059 2.17390 2.10913 2.06670 2.10734 2.10930 2.06861 2.10517 2.08989 2.09310 2.10019 2.09130 2.09259 2.09919 1.17621 -3.04725 -0.98571 -0.17895 3.05131 1.09103 -3.13200 -1.06980 -0.02625 3.06824 0.96345 3.03998 -1.15179 -0.98418 1.09235 -3.09942 3.08371 -1.12295 0.96847 1.08297 -1.01444 -3.10737 3.10826 1.01086 -1.08208 -0.94631 -3.04372 1.14654 1.25133 -2.93659 -0.85190 -0.86707 1.22819 -2.97030 -3.08216 -0.98690 1.09780 0.92853 3.00349 -1.18569 -1.02349 1.05147 -3.13771 3.05320 -1.15503 0.93898 1.05823 -1.04001 -3.13317 3.09027 0.99203 -1.10114 -0.97518 -3.07341 1.11661 1.17445 -3.01406 -0.94169 -0.94988 1.14479 -3.06603 3.12765 -1.06086 1.01151 -0.19363 3.06286 2.98140 -0.04529 -0.79697 2.43069 2.31219 -0.74334 0.03342 -3.11413 -3.07743 0.05821 2.69189 -0.49668 -0.56438 2.53023 0.02317 -3.13451 -3.00631 0.11919 0.00143 3.13761 -3.13407 0.00212 0.01162 3.13757 -3.11354 0.01241 -0.02403 3.13327 3.12299 -0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000057 0.009782 0.002589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305753e-06 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 5 15 6 16 15 16 7 8 9 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 15 17 16 18 19 39 20 40 20 41 42 1.5324 1.3831 1.5296 1.3919 1.2566 1.2559 1.5418 1.538 1.5414 1.5417 1.5382 1.542 1.1046 1.1057 1.1012 1.1034 1.1038 1.1048 1.101 1.1055 1.1034 1.1045 1.1054 1.1009 1.1039 1.1035 1.1046 1.1009 1.1055 1.1046 1.4255 1.5066 1.416 1.503 1.4185 1.4109 1.0946 1.4106 1.0932 1.4134 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 5 6 1 1 1 7 7 8 2 2 2 10 10 11 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 14 14 15 13 13 16 1 1 3 2 2 4 13 13 19 14 14 20 17 17 20 18 18 19 1 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 7 8 9 8 9 9 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 3 13 13 4 14 14 19 39 39 20 40 40 20 41 41 19 42 42 120.8835 121.1996 108.8996 101.7838 109.1097 111.6565 113.0792 111.6563 109.2926 101.8853 109.299 111.4687 112.7562 111.5578 110.5588 109.3138 110.9642 108.1797 109.0977 108.6613 110.4637 110.5888 109.8428 108.5362 108.7121 108.6459 111.3349 109.0875 110.0864 108.7987 108.6217 108.8663 110.3969 109.2278 111.0255 108.2153 109.0986 108.816 110.7343 110.579 109.8371 108.4343 108.5295 108.6671 111.3262 109.2133 110.506 108.6948 108.972 108.0515 124.365 119.4661 116.1435 121.4351 119.2186 119.023 125.6629 110.9475 123.1867 124.7857 110.6041 124.5535 120.8451 118.4146 120.7395 120.8563 118.5217 120.6154 119.7416 119.9251 120.3326 119.8198 119.8959 120.2783 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 5 5 16 16 16 6 6 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 13 13 39 39 14 14 40 40 17 17 41 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 5 5 5 15 15 6 6 6 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 8 9 3 13 10 11 12 4 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 18 16 18 1 3 1 3 19 39 19 39 2 4 2 4 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 67.4398 -174.5329 -56.4175 -10.2685 174.7955 62.6011 -179.3687 -61.234 -1.5108 175.8523 55.3975 174.3795 -65.7944 -56.2068 62.7752 -177.3987 176.8656 -64.1524 55.6738 62.1918 -57.9835 -177.8943 178.2222 58.0469 -61.8638 -54.0819 -174.2572 65.832 71.747 -168.1711 -48.7732 -49.6026 70.4793 -170.1227 -176.5302 -56.4483 62.9496 53.166 172.0403 -67.9589 -58.6819 60.1924 -179.8067 174.9388 -66.1869 53.814 60.6433 -59.5748 -179.5021 177.1034 56.8853 -63.042 -55.8627 -176.0808 63.9919 67.3381 -172.6327 -53.9023 -54.4311 65.5981 -175.6715 179.2373 -60.7335 57.9969 -11.1054 175.4888 170.8042 -2.6016 -45.64 139.2759 132.508 -42.5761 1.911 -178.419 -176.3331 3.3368 154.2088 -28.4207 -32.3728 144.9977 1.34 -179.5835 -172.2263 6.8502 0.0904 179.7785 -179.5718 0.1163 0.6585 179.7652 -178.3986 0.7081 -1.3798 179.5169 178.9333 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 256.16879999999986 AuxInfo=1/0/N:7,8,9,10,11,12,19,20,17,18,13,14,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;;s13;s1s3s13;s2s4s14;s13;s14;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.437893 0.000000 2.301996 4.810302 0.000000 3.352979 2.301812 2.949283 0.000000 1.428084 5.448701 2.718757 4.033216 0.000000 5.261386 1.431591 5.587400 2.718724 6.006900 0.000000 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3.915655 5.366054 5.487003 6.675068 6.097261 4.916018 1.790288 0.000000 3.995236 2.826726 5.707726 2.455161 4.214052 2.192434 5.742920 3.702854 4.079118 1.100933 3.506502 2.787352 5.045595 4.318819 4.807337 2.893982 6.446993 5.303036 7.139410 6.648458 6.127438 6.185075 6.314987 2.634232 4.252928 4.305448 4.906037 4.509272 3.165830 1.796589 1.794147 0.000000 6.580308 2.612821 8.054424 4.717446 7.589285 2.187901 8.946102 7.191746 7.839597 3.507011 1.103865 2.772881 6.116705 4.714376 6.928482 3.943124 7.051473 4.435835 6.867217 5.661552 8.969429 9.699883 9.372208 6.288294 7.191010 8.065119 8.407257 8.565327 6.971769 3.790791 3.805177 4.354133 0.000000 5.923256 2.600786 7.794834 4.709791 6.784896 2.185643 8.081424 6.100016 7.274559 2.776318 1.103480 3.506214 5.989300 4.742196 6.586875 3.938155 7.011203 4.744765 7.014481 5.979934 7.986437 8.757567 8.676974 5.232284 5.945507 6.915388 8.004621 7.901544 6.534711 2.563446 3.110645 3.792409 1.790685 0.000000 6.919177 3.375647 8.651037 5.088549 7.616156 2.177047 9.050374 6.940224 7.778594 2.814878 1.104634 2.824578 7.042018 5.745447 7.538216 4.639085 8.166643 5.819358 8.216030 7.140345 9.135750 9.636191 9.626315 5.922224 7.024407 7.631606 8.513407 8.304394 6.874026 3.173109 2.598970 3.818393 1.792693 1.793927 0.000000 5.244877 2.826156 6.177650 2.454582 5.842435 2.196478 7.335598 5.862735 5.360299 2.796744 3.510028 1.100917 5.232002 4.247795 5.426743 2.879698 6.480375 4.878686 6.902007 6.208751 7.818324 7.933106 7.586084 4.928639 6.431552 6.565931 5.775023 5.990611 4.287560 3.794907 3.193994 2.563878 3.790047 4.355438 3.829678 0.000000 6.588385 3.460823 7.824262 4.018727 7.150624 2.172948 8.678424 6.844071 6.802867 2.853987 2.789614 1.105459 6.652328 5.484089 6.956597 4.128967 7.875635 5.848877 8.126028 7.217915 9.063703 9.221962 9.068682 5.793657 7.300981 7.478955 7.365795 7.311678 5.735300 3.867273 2.701755 3.175744 3.108756 3.812692 2.614888 1.792827 0.000000 6.192457 2.705776 7.134637 3.534856 7.083060 2.188901 8.525659 7.053491 6.848564 3.521665 2.787297 1.104620 5.636517 4.369936 6.260834 3.313944 6.684796 4.457256 6.735181 5.739951 8.845054 9.244587 8.759385 6.126625 7.408064 7.876111 7.224114 7.582478 5.836486 4.352845 3.868931 3.790691 2.556101 3.784649 3.179902 1.795250 1.788575 0.000000 3.767529 5.784007 2.670191 5.065331 4.939079 7.201959 4.927482 6.063115 5.541393 7.531177 8.104133 7.687257 2.162930 3.437335 2.630553 4.709178 1.094629 3.909505 2.183537 3.440665 4.834817 5.994013 4.381532 6.369119 5.973447 6.982640 5.128185 6.565601 5.748980 7.367515 8.629491 7.133018 8.100302 7.981997 9.143859 7.292410 8.771730 7.648340 0.000000 5.003495 2.423479 5.777264 3.864939 6.441175 3.739760 7.462996 6.669068 6.878008 4.919957 3.964734 4.246425 3.436679 2.165241 4.751569 2.696394 3.908070 1.093229 3.438829 2.180735 7.397100 8.459113 7.557460 6.166620 6.565492 7.749589 7.076622 7.886771 6.286203 4.976061 5.828515 5.198601 3.497878 4.051701 5.030481 4.563585 5.244202 3.789846 5.002488 0.000000 5.616238 6.093385 5.018504 6.196543 7.025672 7.608906 7.215339 7.881639 7.675414 8.344928 8.133207 8.080782 3.447719 3.936175 4.655394 5.430170 2.175317 3.438418 1.095203 2.181930 6.964278 8.313057 6.815935 7.983800 7.632318 8.912027 7.381368 8.750778 7.647203 8.183142 9.420580 8.230610 7.819151 7.993522 9.229033 7.957464 9.175866 7.732169 2.516823 4.349111 0.000000 6.075474 4.817418 6.198920 5.748227 7.606439 6.228321 8.229966 8.112998 8.200608 7.292753 6.396608 6.685601 3.933351 3.449742 5.434864 4.688838 3.437762 2.174701 2.181368 1.095226 8.004589 9.320822 8.090416 7.893461 7.857842 9.214427 8.154121 9.281821 7.857851 7.207385 8.262500 7.462180 5.849869 6.319210 7.465784 6.865816 7.705776 6.138000 4.351301 2.513271 2.518752 0.000000 0.3821426 0.2873209 0.1855241 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= 237 237 237 237 237 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 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= 13530 NPrTT= 68382 LenC2= 12155 LenP2D= 38258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.05D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.060451770564 -922.234305050406 -0.173853279841 -922.288915648421 -0.054610598015 -921.634782655981 0.654132992439 -922.560385634664 -0.925602978682 -922.600799423381 -0.040413788717 -922.605820107292 -0.005020683911 -922.606122501386 -0.000302394094 -922.606191996492 -0.000069495106 -922.606198714489 -0.000006717997 -922.605919001955 0.000279712534 -922.605919811330 -0.000000809375 -922.605919701196 0.000000110133 -922.605919938574 -0.000000237377 -922.605919952421 -0.000000013847 -922.605919954091 -0.000000001671 -922.605919954310 -0.000000000218 -922.605919954310 0.000000000000 -922.605919954341 -0.000000000031 -922.605919954 19 9.196485000425e+02 -5.490882768107e+03 1.980125319325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 2818572288 MDV= 2371650636 LenX= 2371650636 LenY= 2371590659 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26236319e-01 1.69534735e-01 -9.81171199e-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 8 8 8 6 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 0.015807556 0.020019054 -0.023884348 -0.000895920 0.030119320 -0.015104308 -0.014748699 -0.003438159 0.041381902 -0.014914482 -0.018310304 0.016814684 -0.025677990 -0.036532255 0.014058382 0.015226017 -0.037254664 0.011650125 -0.017847554 -0.002228753 0.004138907 0.004888401 0.006279842 -0.007594622 0.002988285 -0.017580923 0.004900561 -0.002584763 -0.017283749 -0.006137373 -0.000765172 0.010146016 -0.005379425 0.010402320 -0.005827309 0.013369801 -0.020959025 -0.017219199 0.004041285 0.020596448 0.008361650 -0.006048633 0.021223027 0.019390918 -0.011714370 -0.004109216 0.007400499 -0.002692570 -0.008319672 0.015201349 -0.002562361 0.012485388 0.014271677 -0.003717943 -0.006844800 0.012169527 -0.002163069 0.007121908 0.007809423 -0.001693472 -0.002915365 0.004159114 -0.005253597 -0.003799816 -0.004562858 -0.004047936 0.005434208 0.000823214 0.003386663 0.005707187 -0.002764182 -0.001446751 -0.004339772 0.004306261 -0.002624006 -0.002627272 -0.003383562 0.003229910 -0.000467916 0.005978954 0.002287487 -0.003665607 -0.005431858 -0.003662134 0.005235642 -0.001062414 -0.003441858 -0.000597804 0.001589994 -0.006777979 0.005784995 -0.003202057 -0.003044124 -0.002122427 0.003450499 0.005136010 0.003901660 0.004330627 0.003299197 -0.002524355 -0.000897523 -0.006094029 0.000683854 -0.004736486 0.002275720 -0.006335696 -0.000036901 -0.001265676 0.006323260 -0.002822127 -0.001757743 0.004579448 0.005449448 0.000507625 -0.005580987 -0.001755363 0.000426334 0.003591344 -0.005445426 -0.000241503 -0.002930843 0.005644737 -0.001270580 0.003594207 0.004873949 -0.001284183 0.041381902 0.010899798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.645085706530 -922.645138736757 -0.000053030227 -922.645231997723 -0.000093260966 -922.645218790987 0.000013206736 -922.645233262043 -0.000014471057 -922.645233622500 -0.000000360456 -922.645233732296 -0.000000109796 -922.645233744182 -0.000000011887 -922.645233744420 -0.000000000238 -922.645233744511 -0.000000000091 -922.645233744523 -0.000000000012 -922.645233745 11 9.180697971037e+02 -5.426178641559e+03 1.948927819814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 2818572288 MDV= 2371650636 LenX= 2371650636 LenY= 2371590659 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.798582 -18.789569 -18.755337 -18.748446 -10.028974 -10.022439 -9.977666 -9.967191 -9.935926 -9.934374 -9.921635 -9.920954 -9.920247 -9.919390 -9.892763 -9.889151 -9.889090 -9.883891 -9.880167 -9.873768 -0.999026 -0.990925 -0.924991 -0.917312 -0.796069 -0.743556 -0.734264 -0.701440 -0.696069 -0.630210 -0.629267 -0.620838 -0.616892 -0.607096 -0.582103 -0.553492 -0.535399 -0.497780 -0.468552 -0.454590 -0.441440 -0.426993 -0.419125 -0.413232 -0.410658 -0.404336 -0.400310 -0.393138 -0.389193 -0.384669 -0.379919 -0.369788 -0.366354 -0.354861 -0.349263 -0.346064 -0.343215 -0.334873 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0.51016 0.91316 0.89370 0.79708 -0.13300 -0.06205 0.20054 1.17459 0.81376 0.80036 0.29868 0.84810 0.82322 0.78068 0.10223 0.07105 0.11006 1.17459 0.81376 0.79937 0.28854 0.78275 0.89364 0.77324 0.08653 0.06952 0.11210 1.17440 0.81398 0.75513 0.56081 0.94818 0.90646 0.75374 0.20154 0.03701 0.22512 1.17440 0.81397 0.75545 0.55823 0.94629 0.91351 0.74689 0.19879 0.00801 0.22166 1.17443 0.81413 0.75800 0.52498 0.90837 0.94027 0.75246 -0.01290 0.13703 0.22541 1.17442 0.81414 0.75682 0.52448 0.91651 0.92941 0.75789 0.03786 0.07719 0.23579 0.50940 0.27133 0.50875 0.28075 0.50713 0.22726 0.51110 0.24924 0.50948 0.26352 0.50907 0.28782 0.50774 0.23287 0.50933 0.28518 0.50632 0.23604 0.50862 0.26745 0.50877 0.27911 0.50768 0.23486 0.50966 0.26591 0.50918 0.25905 0.50885 0.28591 0.50706 0.22542 0.50869 0.27777 0.50911 0.27049 0.51201 0.22138 0.51224 0.22297 0.51498 0.24824 0.51513 0.24991 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 O O O C 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 -0.292563 -0.307363 -0.256541 -0.260397 0.343451 0.331582 -0.710559 -0.717662 -0.727243 -0.704459 -0.701300 -0.711186 0.202795 0.141288 0.177280 0.205960 -0.376361 -0.337196 -0.222195 -0.224521 0.219274 0.210503 0.265606 0.239660 0.226996 0.203104 0.259384 0.205491 0.257638 0.223929 0.212113 0.257454 0.224424 0.231772 0.205239 0.267526 0.213532 0.220399 0.266617 0.264787 0.236779 0.234960 0.00000 1.02616105e+00 -1.95137293e-01 -1.01347605e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6082 -0.4960 -2.5760 3.6993 -109.3251 -101.3198 -127.4296 1.4088 4.2638 0.5919 3.3664 11.3717 -14.7381 1.4088 4.2638 0.5919 54.1749 71.1898 -11.7081 3.4571 -18.2752 -19.7684 14.4445 -2.8734 -7.1804 3.2250 -4223.7344 -2919.9210 -675.4571 43.2028 202.4193 31.8397 -131.8216 174.7732 -121.1325 -1131.5007 -868.9040 -700.0984 -42.6645 32.4244 22.1987 0 -922.6452337 6.723E-9 5.981E-5 2.5027995,8.454602,-10.9574015,1.0474262,3.1700329,0.4400366 C01 [X(C16H22O4)] 1.026161 -0.1951373 -1.0134761 @ 0.000021796 0.000234614 0.000075652 -0.000175077 0.000093767 0.000043681 -0.000041283 0.000050106 0.000018016 0.000083722 -0.000086157 0.000060865 -0.000095165 -0.000088598 0.000023664 0.000130121 -0.000134975 0.000132902 0.000044951 -0.000034285 -0.000042736 -0.000023350 0.000067952 0.000026363 0.000110781 -0.000107335 -0.000066553 -0.000030630 0.000183995 -0.000057406 -0.000014995 0.000053584 -0.000049679 0.000029566 0.000030731 -0.000029627 0.000041331 0.000140455 -0.000072539 0.000116834 0.000091774 0.000001567 -0.000038530 -0.000195604 -0.000040571 0.000061877 -0.000091812 -0.000195853 0.000031197 -0.000019701 0.000006783 -0.000033510 -0.000015279 0.000001373 0.000000539 -0.000012949 -0.000005837 -0.000016867 -0.000046752 0.000003052 -0.000024263 0.000017417 0.000024166 0.000009966 -0.000024026 -0.000021796 0.000000212 -0.000003589 0.000002904 -0.000001401 0.000015217 -0.000002942 -0.000005733 -0.000007962 -0.000008516 -0.000008152 -0.000024531 0.000010767 -0.000023072 -0.000002509 -0.000002053 -0.000041084 0.000001332 0.000036915 -0.000064054 0.000019433 0.000007249 0.000004980 -0.000002739 0.000009497 -0.000019967 -0.000009482 0.000049740 -0.000020979 -0.000024835 0.000065563 -0.000003139 -0.000004230 -0.000005488 0.000022492 -0.000000062 -0.000004433 0.000017877 -0.000015030 -0.000001936 -0.000031672 -0.000008011 0.000003941 -0.000004925 -0.000008583 0.000003949 -0.000007254 -0.000016815 -0.000004461 -0.000006469 -0.000012522 -0.000002175 0.000003509 0.000001482 0.000010462 0.000001843 -0.000004554 -0.000004816 -0.000002022 0.000001069 0.000000344 256.16879999999986 AuxInfo=1/0/N:7,8,9,10,11,12,19,20,17,18,13,14,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;;s13;s1s3s13;s2s4s14;s13;s14;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000121712 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,19,20,17,18,13,14,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;;s13;s1s3s13;s2s4s14;s13;s14;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5800.inp" -scrdir="/scratch/" chk=000121712-Freq.chk nprocshared=8 mem=21GB #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 000121712 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 16 16 16 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000078 0.088695 0.026690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.640272e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.5357715180 244 568 244 75 75 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 0 256.16879999999986 AuxInfo=1/0/N:7,8,9,10,11,12,19,20,17,18,13,14,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;;s13;s1s3s13;s2s4s14;s13;s14;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.015279 0.000000 2.349143 5.463936 0.000000 2.874321 2.347243 3.809081 0.000000 1.532401 5.113967 2.924501 3.683206 0.000000 4.944324 1.529590 6.519852 2.914165 5.718852 0.000000 2.501157 6.441888 3.095833 5.076687 1.541754 7.178450 0.000000 2.382493 4.991783 4.365968 4.075607 1.537986 5.331767 2.548047 0.000000 2.504156 5.410785 3.063719 3.457217 1.541417 5.799755 2.572188 2.547766 0.000000 4.572064 2.504930 6.431734 3.072561 4.970308 1.541687 6.455270 4.290020 5.057721 0.000000 6.090642 2.382205 7.777724 4.358753 6.941604 1.538214 8.333226 6.386748 7.204837 2.545341 0.000000 5.700245 2.505279 6.855729 3.072202 6.412316 1.541992 7.909468 6.252826 6.139380 2.567809 2.546942 0.000000 2.381730 3.676641 2.433385 3.015067 3.837910 5.051994 4.486237 4.709949 4.364986 5.401297 6.033366 5.580056 0.000000 2.966400 2.380969 3.655170 2.444922 4.431519 3.837244 5.398558 4.946616 4.873202 4.464505 4.712239 4.399528 1.425470 0.000000 1.383081 4.330563 1.256595 2.982343 2.537114 5.454551 3.118501 3.710638 3.027121 5.406003 6.633829 5.967367 1.506588 2.593501 0.000000 2.985206 1.391947 4.130583 1.255919 4.155958 2.546175 5.444844 4.411459 4.340504 3.091611 3.722802 3.080096 2.554557 1.503010 3.069740 0.000000 3.520413 4.819067 2.948871 4.378463 4.899844 6.278936 5.197509 5.859311 5.500733 6.744353 7.110628 6.781074 1.415967 2.454115 2.480868 3.837936 0.000000 4.298061 2.773858 4.844313 3.625042 5.796583 4.254086 6.682753 6.215366 6.291698 5.212242 4.736137 4.783668 2.453207 1.418509 3.867811 2.517929 2.814994 0.000000 4.701896 5.024675 4.338949 5.127177 6.163744 6.538702 6.525868 6.965806 6.786483 7.257858 7.125138 7.029366 2.458536 2.841034 3.797966 4.336241 1.410944 2.443455 0.000000 5.012199 4.175450 5.123832 4.824726 6.539228 5.659746 7.168266 7.113578 7.122622 6.591134 6.050536 6.151783 2.838153 2.460574 4.340152 3.819824 2.442797 1.410587 1.413439 0.000000 2.711854 6.534376 3.585075 5.527531 2.189370 7.370282 1.104632 2.775722 3.525649 6.687449 8.373516 8.268988 4.541084 5.446961 3.401716 5.660948 5.104834 6.607058 6.335950 6.992075 0.000000 3.461246 7.256831 4.025768 5.820184 2.174230 7.835386 1.105717 2.809484 2.849232 6.944586 9.006752 8.541855 5.554414 6.408969 4.150657 6.308211 6.294124 7.721727 7.629750 8.257637 1.790245 0.000000 2.802124 6.791680 2.463546 5.246311 2.191917 7.641451 1.101192 3.507706 2.806284 7.078188 8.855691 8.236109 4.311456 5.424459 2.901035 5.647696 4.831842 6.682873 6.215799 7.021257 1.796888 1.792885 0.000000 2.622006 4.224135 4.715487 3.441961 2.183920 4.352662 3.506684 1.103403 2.756176 3.219048 5.434710 5.266177 4.704885 4.634562 3.915018 3.809435 5.991731 5.868118 6.989985 6.932357 3.786226 3.819070 4.350563 0.000000 2.586115 5.080537 4.715992 4.600694 2.185803 5.559215 2.789158 1.103797 3.505826 4.607599 6.410677 6.674912 4.740385 4.972336 3.936009 4.647412 5.757965 6.105768 6.766267 6.910133 2.560057 3.162751 3.791727 1.791713 0.000000 3.376485 5.972648 5.099360 4.955570 2.177021 6.142231 2.808720 1.104770 2.841258 4.937783 7.191902 6.999036 5.743997 6.025498 4.628211 5.421360 6.866137 7.311156 8.019236 8.209040 3.133891 2.617563 3.824089 1.794481 1.794057 0.000000 2.861765 5.909043 2.479478 3.788822 2.196177 6.440704 2.768049 3.509942 1.101046 5.891085 7.880496 6.633884 4.271433 4.995192 2.876841 4.683069 5.235959 6.386971 6.573618 7.067085 3.786102 3.118697 2.550877 3.792599 4.355956 3.822665 0.000000 3.454214 6.253599 4.048725 4.361185 2.170883 6.453549 2.898205 2.754538 1.105547 5.511336 7.841105 6.778006 5.454833 5.929816 4.096192 5.292707 6.575649 7.346032 7.873068 8.207028 3.892997 2.737464 3.262715 3.028805 3.792526 2.597776 1.794169 0.000000 2.656873 4.644207 3.435391 2.598485 2.182133 4.884307 3.515115 2.821294 1.103405 4.199323 6.345851 5.098915 4.234950 4.440820 3.160566 3.636058 5.512556 5.832526 6.680069 6.815510 4.345957 3.877425 3.772290 2.579063 3.797223 3.258845 1.790443 1.796845 0.000000 4.310331 2.697889 6.416970 3.524209 4.713847 2.187161 6.092426 3.818597 5.123129 1.104512 2.788987 3.520291 5.320368 4.468915 5.313036 3.321078 6.609163 5.199504 7.123221 6.505088 6.162730 6.585691 6.817921 2.832386 3.905181 4.498205 6.022139 5.566348 4.447648 0.000000 5.590373 3.459997 7.439952 4.023692 5.824190 2.172819 7.307741 5.011593 5.798013 1.105393 2.783451 2.858983 6.496802 5.539642 6.459054 4.139887 7.843207 6.221050 8.334173 7.613539 7.570563 7.687576 7.978591 3.915655 5.366054 5.487002 6.675068 6.097260 4.916017 1.790288 0.000000 3.995236 2.826726 5.707727 2.455161 4.214052 2.192434 5.742920 3.702853 4.079118 1.100932 3.506501 2.787352 5.045595 4.318819 4.807338 2.893982 6.446993 5.303037 7.139410 6.648458 6.127438 6.185075 6.314986 2.634233 4.252929 4.305448 4.906037 4.509273 3.165831 1.796589 1.794146 0.000000 6.580307 2.612820 8.054424 4.717446 7.589284 2.187900 8.946101 7.191745 7.839596 3.507011 1.103865 2.772880 6.116705 4.714376 6.928482 3.943124 7.051473 4.435835 6.867217 5.661552 8.969428 9.699883 9.372207 6.288294 7.191009 8.065118 8.407257 8.565327 6.971769 3.790790 3.805176 4.354133 0.000000 5.923256 2.600786 7.794834 4.709791 6.784896 2.185643 8.081424 6.100015 7.274559 2.776319 1.103481 3.506214 5.989300 4.742196 6.586875 3.938155 7.011203 4.744765 7.014481 5.979934 7.986436 8.757567 8.676974 5.232285 5.945507 6.915388 8.004621 7.901545 6.534711 2.563445 3.110645 3.792409 1.790685 0.000000 6.919177 3.375647 8.651038 5.088549 7.616156 2.177047 9.050374 6.940224 7.778594 2.814878 1.104634 2.824577 7.042018 5.745447 7.538216 4.639085 8.166643 5.819358 8.216030 7.140345 9.135749 9.636191 9.626315 5.922224 7.024408 7.631606 8.513407 8.304394 6.874026 3.173109 2.598970 3.818393 1.792692 1.793928 0.000000 5.244878 2.826156 6.177651 2.454583 5.842435 2.196478 7.335599 5.862735 5.360299 2.796745 3.510027 1.100917 5.232003 4.247796 5.426743 2.879698 6.480375 4.878686 6.902007 6.208751 7.818324 7.933107 7.586085 4.928640 6.431553 6.565932 5.775024 5.990611 4.287561 3.794906 3.193994 2.563878 3.790046 4.355439 3.829678 0.000000 6.588385 3.460823 7.824263 4.018727 7.150624 2.172948 8.678424 6.844071 6.802866 2.853988 2.789614 1.105458 6.652329 5.484089 6.956597 4.128967 7.875635 5.848878 8.126028 7.217915 9.063703 9.221962 9.068682 5.793657 7.300981 7.478954 7.365795 7.311678 5.735301 3.867273 2.701755 3.175743 3.108755 3.812693 2.614887 1.792827 0.000000 6.192457 2.705776 7.134637 3.534856 7.083059 2.188901 8.525659 7.053491 6.848563 3.521665 2.787297 1.104619 5.636517 4.369936 6.260833 3.313944 6.684796 4.457256 6.735180 5.739951 8.845053 9.244587 8.759384 6.126625 7.408064 7.876111 7.224114 7.582478 5.836486 4.352845 3.868930 3.790691 2.556101 3.784650 3.179901 1.795249 1.788575 0.000000 3.767529 5.784007 2.670191 5.065330 4.939079 7.201958 4.927482 6.063115 5.541392 7.531177 8.104132 7.687257 2.162929 3.437334 2.630552 4.709177 1.094629 3.909505 2.183536 3.440664 4.834817 5.994012 4.381532 6.369118 5.973447 6.982640 5.128185 6.565601 5.748980 7.367514 8.629490 7.133018 8.100302 7.981996 9.143859 7.292410 8.771729 7.648339 0.000000 5.003495 2.423479 5.777265 3.864940 6.441175 3.739760 7.462996 6.669069 6.878008 4.919958 3.964734 4.246425 3.436679 2.165241 4.751569 2.696394 3.908070 1.093230 3.438829 2.180735 7.397100 8.459114 7.557460 6.166621 6.565493 7.749589 7.076622 7.886771 6.286204 4.976061 5.828515 5.198601 3.497878 4.051701 5.030481 4.563585 5.244202 3.789846 5.002487 0.000000 5.616238 6.093385 5.018504 6.196543 7.025672 7.608906 7.215340 7.881639 7.675414 8.344929 8.133207 8.080783 3.447720 3.936175 4.655394 5.430171 2.175317 3.438418 1.095204 2.181931 6.964278 8.313057 6.815935 7.983801 7.632318 8.912028 7.381369 8.750778 7.647204 8.183143 9.420580 8.230611 7.819151 7.993523 9.229033 7.957465 9.175866 7.732169 2.516823 4.349111 0.000000 6.075474 4.817418 6.198921 5.748227 7.606439 6.228321 8.229966 8.112998 8.200608 7.292753 6.396607 6.685601 3.933351 3.449741 5.434864 4.688839 3.437761 2.174701 2.181369 1.095226 8.004589 9.320822 8.090416 7.893462 7.857842 9.214427 8.154122 9.281821 7.857852 7.207384 8.262499 7.462180 5.849869 6.319210 7.465784 6.865816 7.705776 6.138000 4.351301 2.513271 2.518752 0.000000 C16H22O4 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 0 256.16879999999986 AuxInfo=1/0/N:7,8,9,10,11,12,19,20,17,18,13,14,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s5;s6;s6;s6;;s13;s1s3s13;s2s4s14;s13;s14;s17;s18s19;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821426 0.2873209 0.1855241 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= 68382 LenC2= 12155 LenP2D= 38258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.05D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.123846700528 -922.033155935340 0.090690765187 -922.366798513438 -0.333642578098 -922.483560576680 -0.116762063241 -922.628299145138 -0.144738568458 -922.644090755686 -0.015791610548 -922.644986907011 -0.000896151325 -922.645255970331 -0.000269063321 -922.645288380259 -0.000032409928 -922.645293016186 -0.000004635927 -922.645311267997 -0.000018251811 -922.645311708397 -0.000000440400 -922.645311672334 0.000000036063 -922.645311775998 -0.000000103664 -922.645311784803 -0.000000008805 -922.645311785600 -0.000000000798 -922.645311785748 -0.000000000147 -922.645311785784 -0.000000000036 -922.645311786 18 9.180694667705e+02 -5.426177984097e+03 1.948927434023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275001. IVT= 201066 IEndB= 201066 NGot= 2818572288 MDV= 2371650228 LenX= 2371650228 LenY= 2371590251 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= 29890 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086206. 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= 29890 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= 1.27D-14 1.00D-09 XBig12= 3.51D+02 8.51D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.33D+02 2.15D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 4.17D-01 7.05D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 9.35D-05 6.85D-04. 67 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.55D-08 1.09D-05. 4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.36D-12 9.96D-08. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.51D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 577 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.490 -2.976 225.656 -9.266 -8.621 129.558 367.213 -3.393 383.891 -47.513 -32.587 234.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2976.200S 2017-08-27T23:39:35.000+02:00 -18.79860 -18.78956 -18.75536 -18.74844 -10.02900 -10.02243 -9.97767 -9.96719 -9.93594 -9.93437 -9.92164 -9.92096 -9.92025 -9.91939 -9.89277 -9.88916 -9.88910 -9.88389 -9.88015 -9.87378 -0.99904 -0.99092 -0.92500 -0.91731 -0.79608 -0.74356 -0.73426 -0.70144 -0.69607 -0.63021 -0.62927 -0.62083 -0.61689 -0.60710 -0.58211 -0.55350 -0.53540 -0.49779 -0.46855 -0.45460 -0.44144 -0.42700 -0.41913 -0.41324 -0.41066 -0.40433 -0.40031 -0.39314 -0.38919 -0.38468 -0.37992 -0.36978 -0.36636 -0.35486 -0.34927 -0.34606 -0.34322 -0.33487 -0.33152 -0.32666 -0.32362 -0.31960 -0.31511 -0.30959 -0.30885 -0.29905 -0.29724 -0.28865 -0.27794 -0.25527 -0.24450 -0.24134 -0.23950 -0.21990 -0.21173 -0.08943 -0.06231 -0.01913 -0.00415 0.04605 0.05687 0.07084 0.08563 0.09691 0.09938 0.10508 0.11114 0.11872 0.12327 0.12649 0.12914 0.13148 0.13698 0.13886 0.14237 0.15174 0.15588 0.16204 0.16590 0.16817 0.17291 0.17569 0.18055 0.18483 0.18826 0.19218 0.19788 0.20050 0.20393 0.21044 0.21459 0.22016 0.23505 0.24227 0.24648 0.25732 0.25856 0.26427 0.26857 0.27670 0.27827 0.27956 0.28525 0.28873 0.29631 0.29962 0.30458 0.31008 0.31264 0.33043 0.33143 0.34116 0.34612 0.35913 0.36373 0.36769 0.37039 0.37059 0.37369 0.37854 0.37982 0.38407 0.38802 0.39356 0.40052 0.40283 0.41280 0.42340 0.42964 0.43957 0.45573 0.45822 0.47102 0.47739 0.48623 0.48897 0.50839 0.51187 0.51849 0.52355 0.54455 0.56670 0.57625 0.58722 0.60367 0.61224 0.64540 0.65506 0.67949 0.69522 0.71165 0.73988 0.75375 0.76147 0.80723 0.83319 0.85280 0.86310 0.88147 0.88484 0.90489 0.91600 0.92876 0.93467 0.94280 0.95424 0.95827 0.98129 0.99610 1.00633 1.01201 1.01904 1.03170 1.03770 1.05228 1.07591 1.09577 1.10842 1.11737 1.12571 1.12850 1.13456 1.14413 1.16718 1.17672 1.18511 1.18922 1.20508 1.22081 1.23089 1.24034 1.25385 1.26037 1.27615 1.28215 1.29369 1.30385 1.31091 1.32963 1.46709 1.68438 1.73992 1.78204 1.84513 22.27560 22.48033 22.48647 22.49310 22.56085 22.57665 22.60364 22.62398 22.62659 22.63816 22.64088 22.64724 22.65658 22.67622 22.70156 22.77698 41.54420 41.54935 41.56101 41.60204 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 O O O C 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 -0.292680 -0.307250 -0.256654 -0.260338 0.343678 0.331755 -0.710534 -0.717689 -0.727427 -0.704608 -0.701362 -0.711340 0.202796 0.141219 0.177606 0.205714 -0.376535 -0.337265 -0.222203 -0.224509 0.219231 0.210477 0.265571 0.239656 0.227002 0.203083 0.259410 0.205520 0.257672 0.223951 0.212148 0.257513 0.224434 0.231805 0.205280 0.267555 0.213549 0.220437 0.266700 0.264866 0.236791 0.234971 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 20 O O O O C C C C C C C C C C C C C C C C -0.292680 -0.307250 -0.256654 -0.260338 0.343678 0.331755 -0.015254 -0.047948 -0.004824 -0.010994 -0.039843 -0.009798 0.202796 0.141219 0.177606 0.205714 -0.109836 -0.072399 0.014588 0.010462 0.00000 1.12936776e+00 -1.70337169e-01 -9.02054227e-01 2.12490269e+02 -2.97558443e+00 2.25655998e+02 -9.26612420e+00 -8.62082714e+00 1.29557691e+02 -8.1679 -0.0004 0.0004 0.0007 1.7145 7.4320 24.5588 39.6511 49.3149 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 24.2426 39.6477 49.3078 62.2030 74.8941 98.3771 109.4060 123.1491 154.9882 167.3191 173.4638 183.2127 190.6412 211.0441 225.5994 227.6278 236.3171 245.1999 251.3268 296.3218 303.2118 309.5437 333.8340 338.3683 355.6612 394.0079 406.9856 411.9077 433.9190 440.8773 451.6764 456.6497 522.9662 532.1647 641.0993 658.7831 676.4292 703.1703 715.8547 731.1024 783.6963 786.8027 794.4106 805.8165 819.2564 844.3444 901.3860 916.4741 918.6770 921.0940 921.4685 953.0438 956.7094 973.7857 1001.6571 1026.7362 1028.4123 1029.6856 1033.4054 1036.1508 1036.8451 1084.0881 1116.4298 1170.4663 1175.8382 1178.0262 1237.6286 1249.2317 1256.4787 1257.8463 1270.1542 1274.3507 1281.7244 1372.0807 1374.3442 1377.3686 1378.2294 1379.5417 1398.8071 1400.2182 1427.5738 1442.9809 1443.5762 1464.7926 1466.0780 1466.5072 1467.2391 1468.5717 1469.3351 1474.3072 1478.9599 1481.1428 1502.0147 1502.9705 1576.8701 1598.8030 1607.1186 1611.3611 2988.4827 2989.5258 2990.8728 2991.1285 2995.5730 2996.0570 3080.2525 3080.9911 3083.9732 3088.3541 3095.0770 3095.4263 3098.7746 3099.1868 3114.0414 3114.2046 3117.9331 3119.7511 3136.2475 3151.5954 3166.3949 3178.7933 3.7502 3.3551 3.5202 3.8015 3.8150 4.4280 4.2795 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