Gaussian 09 GINC-KIMIK2098 CBGUSER 000151102 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:7,20,18,19,16,17,4,5,9,10,13,14,6,3,8,15,12,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s8;s1s2s6;;s9s12;s10s12;s12;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16353.inp" -scrdir="/scratch/" chk=000151102.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 000151102 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 16 16 12 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 11 37 11 4 6 7 21 5 22 23 8 24 25 11 26 27 28 29 30 9 10 13 31 14 32 13 14 15 33 34 16 17 18 35 19 36 20 38 20 39 40 1.359 0.981 1.2231 1.5446 1.5413 1.5325 1.0977 1.5329 1.0962 1.0985 1.5086 1.0956 1.0975 1.5143 1.097 1.096 1.0957 1.0939 1.0951 1.3862 1.3863 1.3949 1.0862 1.3949 1.0863 1.3949 1.3947 1.4466 1.0876 1.0875 1.3948 1.395 1.3948 1.0875 1.3949 1.0875 1.3948 1.0861 1.395 1.086 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 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 11 4 4 4 6 6 7 3 3 3 5 5 22 4 4 4 8 8 24 3 3 3 11 11 26 3 3 3 28 28 29 5 5 9 8 8 13 8 8 14 1 1 2 13 13 14 9 9 12 10 10 12 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 37 6 7 21 7 21 21 5 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 2 6 6 14 15 15 12 33 33 12 34 34 16 17 17 18 35 35 19 36 36 20 38 38 20 39 39 19 40 40 111.8521 110.5835 111.5045 108.4789 109.2317 108.6753 108.293 113.3331 110.2706 109.0503 108.4915 109.3557 106.0824 111.5282 111.321 110.009 107.9946 109.8919 105.9253 113.2799 109.2142 110.4977 108.5441 107.2152 107.9297 110.6619 111.5824 111.3739 106.6538 107.8884 108.4887 119.3826 119.3784 121.2389 119.3821 121.1653 119.4524 119.3752 121.1387 119.4859 122.9806 111.4435 125.5627 119.9917 119.9993 120.009 120.0021 119.0512 120.9466 120.0099 119.0475 120.9426 120.0239 119.9851 119.9909 120.0081 120.9454 119.0464 119.9979 120.9543 119.0478 120.0067 120.0045 119.9888 120.0056 120.0051 119.9893 119.9908 120.0091 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 6 6 6 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 6 6 6 21 21 21 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 3 3 26 26 27 27 5 5 10 10 5 5 9 9 8 8 31 31 8 8 32 32 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 15 15 35 35 15 15 36 36 16 16 38 38 17 17 39 39 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 6 5 22 23 5 22 23 5 22 23 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 8 24 25 8 24 25 8 24 25 9 10 9 10 9 10 1 2 1 2 1 2 13 31 13 31 14 32 14 32 12 33 12 33 12 34 12 34 9 33 9 33 10 34 10 34 16 17 16 17 18 35 18 35 19 36 19 36 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 -0.4341 -179.1784 -178.9238 59.2375 -56.8633 -57.1786 -179.0173 64.8819 61.9891 -59.8495 -175.9503 -59.418 61.6862 -179.7371 177.5076 -61.3882 57.1885 59.55 -179.3458 -60.7691 -172.6455 68.7633 -52.638 -50.1209 -168.7121 69.8866 68.0763 -50.5149 -171.9162 177.1688 56.4741 -60.629 -60.0038 179.3015 62.1984 55.2785 -65.4161 177.4808 -90.02 89.9956 32.6021 -147.3823 147.7104 -32.2741 149.6509 -29.0542 28.1697 -150.5354 -88.1817 93.1133 -179.9879 0.1553 -0.0038 -179.8606 179.9899 -0.1292 0.0057 179.8866 0.0015 -179.9629 179.8608 -0.1036 -0.0054 179.9685 -179.8883 0.0856 -0.0013 179.9624 179.998 -0.0383 0.0032 -179.9702 -179.9961 0.0305 -89.9127 89.9984 90.0867 -90.0022 179.9055 -0.0702 -0.0056 -179.9813 -179.899 0.0724 0.0121 179.9836 -0.0049 -179.9907 179.9713 -0.0145 -0.0081 179.9936 -179.9801 0.0216 0.0089 -179.993 179.9947 -0.0072 -0.0024 179.9995 179.9959 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10614 LenP2D= 33613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.72D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00071 0.00120 0.00246 0.00343 0.00396 0.00739 0.01603 0.01925 0.02004 0.02098 0.02147 0.02157 0.02157 0.02157 0.02159 0.02160 0.02165 0.02173 0.02187 0.02191 0.02207 0.02217 0.02229 0.02279 0.02389 0.03518 0.03614 0.03817 0.04147 0.04308 0.04741 0.04953 0.05111 0.05247 0.05453 0.05459 0.05509 0.08524 0.09258 0.09530 0.12018 0.12802 0.13295 0.14453 0.15612 0.15943 0.15987 0.15996 0.15999 0.16002 0.16016 0.16023 0.16064 0.16073 0.16179 0.16265 0.17283 0.17550 0.20811 0.21598 0.22011 0.22014 0.22100 0.22326 0.22944 0.23337 0.23562 0.24479 0.24811 0.25027 0.25267 0.26131 0.28207 0.29290 0.29636 0.30204 0.30867 0.31828 0.33932 0.33943 0.33963 0.34107 0.34174 0.34196 0.34284 0.34377 0.34742 0.34899 0.35104 0.35109 0.35130 0.35231 0.35242 0.35266 0.35272 0.35305 0.35876 0.40098 0.42203 0.42312 0.42631 0.43432 0.45301 0.46383 0.46482 0.46532 0.46570 0.46790 0.47434 0.49256 0.51219 0.51442 0.88922 RFO step: Lambda=-2.74894787D-09. 1 2 3 0.00185282 0.00000132 0.00000000 0.00000076 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.65542 1.88251 2.36414 2.93355 2.92425 2.92318 2.09641 2.93727 2.09131 2.09725 2.87507 2.09052 2.09491 2.86714 2.09144 2.09638 2.09047 2.08652 2.09258 2.67899 2.68311 2.66598 2.07357 2.66223 2.07377 2.68603 2.68880 2.81865 2.07141 2.07133 2.68884 2.68891 2.66662 2.07110 2.66679 2.07115 2.67280 2.07110 2.67283 2.07112 2.07051 1.90318 1.93170 1.96020 1.87883 1.91480 1.87694 1.89888 1.98482 1.90469 1.91298 1.88372 1.90783 1.86591 1.96220 1.91641 1.88467 1.91247 1.91818 1.86735 1.98431 1.94402 1.92752 1.89281 1.86240 1.84586 1.94181 1.94515 1.93638 1.87546 1.88190 1.88023 2.12085 2.10717 2.05490 2.11590 2.08213 2.08514 2.11519 2.08248 2.08538 2.12112 1.93701 2.22482 2.05246 2.11580 2.11491 2.11355 2.08354 2.08572 2.11435 2.08369 2.08455 2.11142 2.11252 2.05925 2.11306 2.08462 2.08502 2.11243 2.08534 2.08498 2.09931 2.08925 2.09456 2.09985 2.08900 2.09429 2.08247 2.10054 2.10018 -0.01109 3.10899 2.93994 0.83589 -1.20206 -1.19661 2.98253 0.94458 0.89324 -1.21080 3.03443 -1.21623 0.92855 2.97421 2.89421 -1.24420 0.80146 0.83162 2.97640 -1.26113 3.10922 1.01637 -1.07886 -1.01785 -3.11070 1.07726 1.03108 -1.06178 3.12618 -3.05728 1.09195 -0.93826 -0.94149 -3.07544 1.17753 1.08189 -1.05206 -3.08228 -1.80293 1.31387 0.33325 -2.83313 2.38049 -0.78589 2.91784 -0.24687 0.74521 -2.41949 -1.23611 1.88237 3.11644 -0.01887 -0.00108 -3.13639 -3.11863 0.04091 -0.00092 -3.12456 0.00179 -3.11067 3.13708 0.02462 0.00225 -3.10175 3.12587 0.02186 -0.00046 3.11196 3.13588 -0.03488 -0.00153 3.10246 -3.13787 -0.03389 -0.57872 2.56452 2.55743 -0.58251 -3.14104 -0.03319 -0.00105 3.10680 3.13845 -0.03503 -0.00154 3.10817 0.00253 3.13229 -3.10531 0.02445 0.00266 3.13357 -3.10706 0.02385 -0.00141 3.13974 -3.13113 0.01002 -0.00116 3.14088 -3.13203 0.01000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00095 -0.00089 -0.00097 -0.00096 -0.00090 -0.00098 -0.00105 -0.00099 -0.00107 0.00010 0.00011 0.00009 0.00017 0.00019 0.00016 0.00016 0.00018 0.00015 -0.00041 -0.00046 -0.00040 -0.00034 -0.00039 -0.00033 -0.00031 -0.00036 -0.00030 -0.00011 -0.00019 -0.00015 -0.00014 -0.00021 -0.00017 -0.00011 -0.00018 -0.00014 -0.00153 -0.00144 -0.00147 -0.00138 -0.00148 -0.00139 0.00065 0.00069 0.00061 0.00065 0.00067 0.00071 0.00016 0.00015 0.00007 0.00006 -0.00013 -0.00014 -0.00004 -0.00005 -0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00007 -0.00006 -0.00009 0.00007 0.00005 0.00009 0.00007 -0.00014 -0.00008 -0.00016 -0.00010 0.00007 0.00007 0.00001 0.00000 -0.00005 -0.00009 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 2.65543 1.88251 2.36414 2.93358 2.92417 2.92321 2.09642 2.93727 2.09129 2.09724 2.87507 2.09052 2.09491 2.86712 2.09146 2.09639 2.09046 2.08652 2.09258 2.67898 2.68313 2.66599 2.07357 2.66222 2.07377 2.68603 2.68881 2.81866 2.07141 2.07133 2.68884 2.68891 2.66662 2.07110 2.66679 2.07114 2.67280 2.07110 2.67282 2.07112 2.07051 1.90318 1.93183 1.96008 1.87881 1.91478 1.87698 1.89887 1.98469 1.90474 1.91303 1.88371 1.90786 1.86592 1.96228 1.91640 1.88461 1.91249 1.91814 1.86736 1.98433 1.94405 1.92753 1.89278 1.86239 1.84582 1.94187 1.94513 1.93632 1.87548 1.88190 1.88023 2.12094 2.10711 2.05489 2.11591 2.08213 2.08513 2.11521 2.08247 2.08537 2.12112 1.93700 2.22483 2.05246 2.11581 2.11490 2.11356 2.08356 2.08570 2.11434 2.08368 2.08455 2.11141 2.11253 2.05925 2.11306 2.08461 2.08503 2.11243 2.08533 2.08499 2.09931 2.08925 2.09456 2.09985 2.08900 2.09429 2.08247 2.10053 2.10018 -0.01108 3.10903 2.93899 0.83501 -1.20302 -1.19757 2.98163 0.94360 0.89220 -1.21179 3.03337 -1.21613 0.92866 2.97429 2.89438 -1.24401 0.80162 0.83179 2.97658 -1.26097 3.10882 1.01591 -1.07926 -1.01818 -3.11109 1.07692 1.03077 -1.06213 3.12588 -3.05739 1.09177 -0.93841 -0.94162 -3.07565 1.17735 1.08179 -1.05224 -3.08242 -1.80446 1.31244 0.33178 -2.83451 2.37900 -0.78728 2.91849 -0.24618 0.74582 -2.41884 -1.23543 1.88309 3.11660 -0.01871 -0.00101 -3.13632 -3.11876 0.04077 -0.00095 -3.12461 0.00175 -3.11067 3.13706 0.02463 0.00222 -3.10176 3.12585 0.02187 -0.00050 3.11189 3.13582 -0.03498 -0.00146 3.10250 -3.13778 -0.03382 -0.57886 2.56445 2.55727 -0.58261 -3.14096 -0.03312 -0.00104 3.10680 3.13840 -0.03512 -0.00152 3.10815 0.00251 3.13229 -3.10532 0.02446 0.00263 3.13355 -3.10705 0.02388 -0.00140 3.13974 -3.13114 0.01000 -0.00114 3.14090 -3.13203 0.01001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.008338 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.643704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 11 37 11 4 6 7 21 5 22 23 8 24 25 11 26 27 28 29 30 9 10 13 31 14 32 13 14 15 33 34 16 17 18 35 19 36 20 38 20 39 40 1.4052 0.9962 1.251 1.5524 1.5474 1.5469 1.1094 1.5543 1.1067 1.1098 1.5214 1.1063 1.1086 1.5172 1.1067 1.1094 1.1062 1.1041 1.1073 1.4177 1.4198 1.4108 1.0973 1.4088 1.0974 1.4214 1.4229 1.4916 1.0961 1.0961 1.4229 1.4229 1.4111 1.096 1.4112 1.096 1.4144 1.096 1.4144 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 6 6 7 3 3 3 5 5 22 4 4 4 8 8 24 3 3 3 11 11 26 3 3 3 28 28 29 5 5 9 8 8 13 8 8 14 1 1 2 13 13 14 9 9 12 10 10 12 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 37 6 7 21 7 21 21 5 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 9 10 10 13 31 31 14 32 32 2 6 6 14 15 15 12 33 33 12 34 34 16 17 17 18 35 35 19 36 36 20 38 38 20 39 39 19 40 40 109.0442 110.6784 112.3113 107.6489 109.7099 107.5409 108.7976 113.7218 109.1304 109.6058 107.9292 109.3108 106.9086 112.4259 109.8023 107.9834 109.5765 109.9036 106.9915 113.6924 111.3839 110.4387 108.4499 106.7077 105.7602 111.2576 111.4486 110.9464 107.4561 107.8247 107.7293 121.516 120.7321 117.7373 121.2324 119.2971 119.4696 121.1917 119.3172 119.4832 121.5315 110.9824 127.4729 117.5975 121.2264 121.1754 121.0978 119.3782 119.5031 121.1432 119.3865 119.4357 120.9752 121.0387 117.9861 121.0695 119.4399 119.4626 121.0332 119.4813 119.4605 120.2816 119.7055 120.0095 120.3125 119.6909 119.9938 119.3169 120.3518 120.3312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 6 6 6 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 6 6 6 21 21 21 3 3 3 22 22 22 23 23 23 4 4 24 24 25 25 3 3 26 26 27 27 5 5 10 10 5 5 9 9 8 8 31 31 8 8 32 32 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 15 15 35 35 15 15 36 36 16 16 38 38 17 17 39 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 6 5 22 23 5 22 23 5 22 23 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 8 24 25 8 24 25 8 24 25 9 10 9 10 9 10 1 2 1 2 1 2 13 31 13 31 14 32 14 32 12 33 12 33 12 34 12 34 9 33 9 33 10 34 10 34 16 17 16 17 18 35 18 35 19 36 19 36 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 -0.6351 178.1318 168.446 47.8932 -68.8729 -68.5609 170.8863 54.1202 51.1791 -69.3737 173.8602 -69.6848 53.202 170.4096 165.8261 -71.2871 45.9204 47.6484 170.5352 -72.2572 178.1455 58.2336 -61.814 -58.3184 -178.2302 61.7222 59.0766 -60.8352 179.1172 -175.1691 62.5644 -53.7584 -53.9433 -176.2099 67.4674 61.9878 -60.2788 -176.6015 -103.3004 75.2793 19.0938 -162.3265 136.392 -45.0283 167.1797 -14.1446 42.6976 -138.6266 -70.8237 107.8521 178.5588 -1.081 -0.0619 -179.7017 -178.6845 2.344 -0.0524 -179.024 0.1023 -178.2285 179.7415 1.4107 0.1292 -177.7171 179.0991 1.2527 -0.0264 178.3024 179.6726 -1.9987 -0.0877 177.7576 -179.7868 -1.9416 -33.1583 146.9365 146.5299 -33.3754 -179.9681 -1.9016 -0.0601 178.0064 179.8199 -2.007 -0.088 178.0851 0.1451 179.467 -177.921 1.4009 0.1522 179.5401 -178.0213 1.3667 -0.0807 179.8939 -179.4005 0.5741 -0.0662 179.9592 -179.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:7,20,18,19,16,17,4,5,9,10,13,14,6,3,8,15,12,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s8;s1s2s6;;s9s12;s10s12;s12;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269901 0.000000 3.682620 2.927092 0.000000 3.987350 3.225566 1.544581 0.000000 5.496163 4.427204 2.571230 1.532932 0.000000 2.375912 2.437935 1.541278 2.536768 3.921719 0.000000 4.843080 4.404298 1.532484 2.543546 3.033431 2.506006 0.000000 6.210116 5.275678 3.903561 2.514593 1.508644 5.049753 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85942 0.95349 0.86542 1.26056 1.00291 1.21191 0.50294 0.18615 0.42062 1.13248 0.85921 0.97402 0.83911 1.02243 1.30876 1.07016 0.36210 0.44547 0.21080 1.17431 0.81416 0.72460 0.54440 0.86117 0.84897 0.91316 0.02617 -0.00890 0.09972 1.17428 0.81415 0.72561 0.62727 0.85637 0.89573 0.91909 0.05422 0.16029 0.21005 1.17421 0.81409 0.72092 0.69874 0.87232 0.89939 0.92783 0.08413 0.17541 0.23013 1.17423 0.81412 0.72830 0.64451 0.92179 0.86017 0.91743 0.19605 0.09447 0.17837 1.17421 0.81430 0.72515 0.70242 0.92376 0.89276 0.90891 0.22959 0.17155 0.21159 1.17435 0.81388 0.75693 0.36923 0.90388 0.80437 0.90173 -0.13774 0.07628 -0.18487 1.17433 0.81397 0.75054 0.53494 0.91844 0.81612 0.90785 0.10553 0.24532 0.16354 1.17434 0.81398 0.75105 0.53631 0.91995 0.81033 0.91174 0.11999 0.19913 0.18803 1.17461 0.81392 0.81082 0.21432 0.72120 0.87856 0.85391 0.17022 0.10810 0.09276 1.17427 0.81382 0.75503 0.40871 0.91652 0.82357 0.90538 -0.10537 0.12661 -0.10651 1.17436 0.81395 0.75193 0.53506 0.91903 0.80428 0.90820 0.10428 0.19508 0.19324 1.17436 0.81394 0.75192 0.53697 0.91719 0.80973 0.90439 0.08821 0.24127 0.16218 1.17429 0.81376 0.75695 0.41155 0.93175 0.90385 0.80319 -0.14170 -0.09647 0.15521 1.17436 0.81397 0.75337 0.52854 0.92204 0.91252 0.79722 0.03142 0.23136 0.23862 1.17436 0.81397 0.75335 0.52804 0.93697 0.89933 0.79542 0.13268 0.14272 0.22636 1.17438 0.81411 0.75621 0.50475 0.93578 0.90108 0.78753 0.07842 0.06593 0.20864 1.17438 0.81411 0.75619 0.50501 0.92456 0.91077 0.78899 -0.03279 0.16318 0.22281 1.17438 0.81414 0.75496 0.51899 0.94216 0.89360 0.79046 0.12997 0.03280 0.19646 0.51900 0.24389 0.51869 0.22973 0.51794 0.27345 0.52073 0.25827 0.51775 0.26817 0.51125 0.24781 0.51188 0.24026 0.51545 0.26996 0.51661 0.25119 0.51465 0.27274 0.52124 0.23661 0.52066 0.23183 0.51964 0.23183 0.51956 0.23102 0.51911 0.23005 0.51916 0.23029 0.47878 0.14457 0.52093 0.24800 0.52097 0.24811 0.52078 0.24705 0.7812 -0.0745 1.3151 1.5315 -107.1257 -109.3692 -121.4866 -1.7559 5.3209 1.8070 5.5348 3.2913 -8.8261 -1.7559 5.3209 1.8070 -61.4196 59.9185 -6.4631 11.3395 9.3719 17.7647 -26.5468 -8.2769 5.0115 -8.2546 -10600.4947 -1167.6923 -552.9155 49.6448 67.9301 249.1356 24.3325 -10.5443 -4.2557 -1896.6620 -2213.3673 -337.6646 87.3952 -40.9287 -30.2101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:7,20,18,19,16,17,4,5,9,10,13,14,6,3,8,15,12,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s8;s1s2s6;;s9s12;s10s12;s12;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319134 0.000000 3.786309 2.945513 0.000000 4.298435 3.314569 1.552369 0.000000 5.728062 4.322049 2.601385 1.554335 0.000000 2.409019 2.485288 1.547445 2.549702 3.946968 0.000000 4.938967 4.419239 1.546883 2.574096 3.198292 2.530223 0.000000 6.533052 5.166684 3.948975 2.556357 1.521420 5.089446 4.602912 0.000000 7.598551 6.462357 4.912467 3.532344 2.565038 6.052742 5.242310 1.417661 0.000000 6.562842 5.040885 4.661254 3.275363 2.557041 5.584627 5.626948 1.419839 2.428856 0.000000 1.405190 1.251047 2.565810 3.155481 4.479080 1.517223 3.892330 5.413194 6.561149 5.521496 0.000000 8.568377 7.359956 6.692510 5.179342 4.401185 7.599187 7.382043 2.880002 2.466187 2.466287 7.682568 0.000000 8.532349 7.431928 6.199538 4.734645 3.864646 7.227437 6.617567 2.464570 1.410778 2.810436 7.590399 1.421388 0.000000 7.622812 6.232512 6.000850 4.544823 3.857563 6.838775 6.925374 2.464248 2.809701 1.408793 6.709960 1.422852 2.432830 0.000000 9.793050 8.656694 8.151549 6.623569 5.892740 8.988525 8.847712 4.371557 3.835820 3.834991 8.998121 1.491564 2.538367 2.538996 0.000000 11.042257 9.892375 9.119226 7.615642 6.739670 10.062513 9.642863 5.246420 4.425224 4.952621 10.201520 2.536511 3.041210 3.769896 1.422871 0.000000 9.911024 8.869735 8.789956 7.262271 6.734399 9.446177 9.654041 5.250000 4.956282 4.426875 9.256090 2.537340 3.771168 3.043313 1.422912 2.439134 0.000000 12.222885 11.121815 10.479767 8.960996 8.131265 11.368346 11.029937 6.627671 5.823493 6.233784 11.446357 3.834980 4.426957 4.956595 2.467430 1.411116 2.819234 0.000000 11.210981 10.222000 10.194541 8.662723 8.126845 10.826584 11.040129 6.630424 6.237194 5.824005 10.611918 3.835332 4.957612 4.428030 2.467099 2.818524 1.411202 2.441323 0.000000 12.307436 11.278036 10.972925 9.433445 8.751368 11.722750 11.675626 7.230175 6.610085 6.608344 11.639739 4.350197 5.230432 5.230220 2.858634 2.450420 2.450886 1.414384 1.414399 0.000000 4.059420 2.657067 1.109375 2.164444 2.752579 2.158721 2.174738 4.155939 5.284679 4.707039 2.697486 6.941207 6.563084 6.105149 8.409195 9.390510 9.035077 10.755230 10.445997 11.240201 0.000000 3.801068 2.682935 2.181878 1.106672 2.167890 2.686663 3.515316 2.733323 3.881494 2.944464 2.728212 5.013430 4.870563 4.160531 6.389237 7.527453 6.829563 8.813808 8.225473 9.129031 2.549664 0.000000 4.565140 4.093333 2.190373 1.109817 2.188277 2.864391 2.774436 2.819570 3.397641 3.680010 3.669881 5.135252 4.534555 4.749697 6.516039 7.450943 7.173444 8.769937 8.535911 9.260069 3.085610 1.780688 0.000000 6.393937 5.142469 2.874199 2.191988 1.106258 4.337476 2.891795 2.160187 2.664532 3.442692 5.154043 4.892288 4.066382 4.612906 6.358604 7.017700 7.352920 8.427330 8.708760 9.191496 3.112526 3.087236 2.524191 0.000000 5.815659 4.050897 2.777727 2.169997 1.108578 4.142586 3.513478 2.166111 3.367550 2.768618 4.466524 4.896809 4.560093 4.134564 6.362234 7.231884 7.148731 8.606842 8.536616 9.193860 2.466856 2.524872 3.088297 1.780314 0.000000 2.533555 3.249921 2.206436 2.761177 4.276510 1.106742 2.886848 5.235244 6.016488 5.782333 2.142353 7.542568 7.115930 6.918418 8.872668 9.930917 9.302451 11.201028 10.648069 11.534292 3.090992 2.910492 2.635438 4.615609 4.718554 0.000000 2.721571 3.083409 2.196408 3.511785 4.783373 1.109359 2.670145 6.046965 6.983245 6.604697 2.121418 8.646731 8.214522 7.893788 10.055070 11.098682 10.543336 12.420989 11.927388 12.808005 2.584291 3.756677 3.809771 5.020799 4.882857 1.767063 0.000000 5.066168 4.685569 2.203959 3.538783 4.176272 2.776269 1.106231 5.634376 6.320488 6.598489 4.112365 8.449091 7.704665 7.933214 9.922415 10.724190 10.711911 12.115533 12.105018 12.758449 2.523493 4.361863 3.807770 3.868979 4.303480 3.267959 2.454519 0.000000 5.894137 5.058743 2.204782 2.831271 2.875435 3.504915 1.104138 4.276809 4.801776 5.428011 4.737811 7.068361 6.210098 6.705191 8.537574 9.216740 9.466014 10.620986 10.838458 11.369846 2.536623 3.870450 3.098355 2.257756 3.146637 3.891828 3.710890 1.782040 0.000000 5.107071 4.999155 2.200861 2.853152 3.634175 2.799771 1.107346 4.838266 5.252143 5.936563 4.272727 7.430820 6.569300 7.128250 8.845282 9.601142 9.652413 10.960524 11.006216 11.611156 3.104088 3.806614 2.601342 3.262466 4.213517 2.715229 2.982399 1.788829 1.786053 0.000000 7.872126 6.876896 4.885139 3.691263 2.770934 6.087039 4.884246 2.176284 1.097287 3.426448 6.830692 3.453595 2.171975 3.906946 4.709095 5.088778 5.896251 6.461636 7.115976 7.365825 5.354372 4.304664 3.400459 2.429513 3.668135 5.999549 6.918651 5.946792 4.344416 4.781878 0.000000 5.996110 4.262904 4.430280 3.249453 2.757455 5.238082 5.600942 2.178543 3.426277 1.097390 4.934072 3.453964 3.907706 2.170424 4.708194 5.890974 5.091760 7.110822 6.462949 7.363374 4.287742 2.679377 3.901482 3.791382 2.619018 5.586800 6.228891 6.467266 5.506592 6.051882 4.337817 0.000000 9.398226 8.422886 7.000962 5.575094 4.733726 8.026650 7.249745 3.449358 2.170041 3.906221 8.497053 2.180930 1.096141 3.430930 2.753565 2.774070 4.060042 4.065762 5.033178 5.043477 7.439411 5.805800 5.230793 4.749013 5.491353 7.828172 8.984880 8.339073 6.797645 7.087147 2.488450 5.003576 0.000000 7.916477 6.478306 6.700251 5.304241 4.724663 7.419655 7.757757 3.449434 3.905267 2.168314 7.079846 2.181480 3.430093 1.096101 2.752750 4.056580 2.775530 5.029681 4.065518 5.041032 6.714872 4.743179 5.587487 5.567106 4.844384 7.538471 8.479671 8.723850 7.594620 8.011426 5.002527 2.486836 4.343967 0.000000 11.184814 9.987620 8.922480 7.474736 6.466830 9.982264 9.290463 5.051878 4.059815 5.021603 10.261890 2.748672 2.770654 4.053351 2.181445 1.095982 3.435117 2.171127 3.914097 3.438826 9.192421 7.541336 7.303138 6.583224 6.975362 9.876493 10.972017 10.360061 8.764492 9.249586 4.552471 6.022889 2.290547 4.550073 0.000000 9.090360 8.099328 8.306349 6.810839 6.457801 8.832552 9.301417 5.059453 5.027958 4.065158 8.509395 2.750785 4.056491 2.775275 2.181949 3.435424 1.096003 3.914858 2.171199 3.439200 8.535932 6.239826 6.771503 7.203954 6.831366 8.698596 9.937287 10.329196 9.219810 9.327053 6.031822 4.560936 4.555353 2.296316 4.346245 0.000000 0.996180 2.387781 4.519514 4.914384 6.251393 3.275511 5.783749 6.949959 8.086343 6.783120 1.969886 8.818533 8.934962 7.773168 9.979669 11.285091 9.976856 12.417733 11.241352 12.405570 4.631233 4.246190 5.271198 7.019347 6.236412 3.483825 3.595704 5.913884 6.683722 6.026820 8.468226 6.105954 9.847467 7.930999 11.503732 9.088767 0.000000 13.172973 12.058002 11.255154 9.758454 8.853566 12.206757 11.700827 7.382568 6.463496 7.111125 12.363671 4.708963 5.092742 5.895430 3.455434 2.173747 3.915164 1.095977 3.436822 2.179960 11.536058 9.693963 9.541647 9.044295 9.337128 12.034652 13.237950 12.783332 11.224856 11.611370 6.978208 8.021846 4.561585 6.031401 2.493393 5.010827 13.404698 0.000000 11.456289 10.545912 10.777336 9.264814 8.846589 11.293354 11.715767 7.387243 7.116006 6.465346 10.957167 4.709670 5.897339 5.094432 3.455144 3.914474 2.173677 3.436729 1.095990 2.179815 11.019074 8.723720 9.152106 9.506790 9.223986 11.100739 12.401023 12.763740 11.587740 11.684154 8.029340 6.981696 6.036087 4.562339 5.010079 2.493213 11.405706 4.346146 0.000000 13.308015 12.310674 12.058974 10.517411 9.847032 12.785181 12.763213 8.325836 7.689905 7.687810 12.677161 5.445862 6.301385 6.300819 3.954300 3.444329 3.444552 2.183372 2.183165 1.095666 12.328617 10.196434 10.328387 10.281120 10.283072 12.577450 13.874512 13.847973 12.458668 12.682299 8.419390 8.416316 6.051044 6.047945 4.343741 4.343736 13.380680 2.516199 2.515621 0.000000 0.7894226 0.1068632 0.0977238 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10498 LenP2D= 33040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.23D-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= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.818862904428 -846.883449598635 -0.064586694207 -847.113982489214 -0.230532890579 -846.042457462988 1.071525026226 -847.123017657327 -1.080560194338 -847.239464913870 -0.116447256543 -847.240749321587 -0.001284407716 -847.241056325559 -0.000307003972 -847.241083000004 -0.000026674446 -847.241086346770 -0.000003346766 -847.241212882962 -0.000126536192 -847.241212889250 -0.000000006289 -847.241213122314 -0.000000233064 -847.241213201276 -0.000000078961 -847.241213226384 -0.000000025108 -847.241213227083 -0.000000000700 -847.241213227184 -0.000000000101 -847.241213227196 -0.000000000012 -847.241213227 18 8.441445377099e+02 -4.743034566609e+03 1.666548386540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 2818572288 MDV= 2400179839 LenX= 2400179839 LenY= 2400121798 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. 3.07367230e-01 -2.92990464e-02 5.17416393e-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 8 8 6 6 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 0.007250081 0.014438127 0.026393704 -0.008004772 0.007413071 -0.044392487 -0.001442416 0.002761941 0.000992500 0.005780470 -0.002935961 -0.000366923 -0.003098246 -0.002870172 -0.000406262 -0.005848570 0.001923838 -0.000396463 0.003638812 -0.001549758 -0.001874509 0.032017526 -0.011909139 -0.006386185 -0.008455991 -0.001830683 0.012087264 -0.007658729 0.008355695 -0.009898328 0.000736274 -0.027104530 0.020975828 0.006121711 -0.001798115 -0.000467859 0.002140229 -0.005875040 0.012307287 0.003388806 0.005516219 -0.012326902 -0.006685884 0.001907964 0.000613250 -0.006790434 -0.010000860 -0.004950671 0.000561899 0.011736267 0.005507533 -0.008611221 -0.006364329 -0.003392767 -0.003093126 0.009709263 0.004321132 -0.013259780 0.004093566 0.001266857 0.001574430 0.000675913 -0.007103202 -0.000057851 0.005019594 -0.004336847 -0.001996607 0.000214148 0.007709183 0.003717494 -0.004510040 0.004843967 0.003200904 0.000561516 -0.006478237 0.001808166 0.001478105 0.005787548 0.007254150 -0.002910428 0.001012598 0.007078019 -0.001642496 0.001268835 -0.003558993 -0.004876930 -0.001832007 -0.002889676 0.000116769 0.006948063 0.004718670 -0.004073688 0.003659631 0.005107660 0.000109179 -0.004855656 -0.005738949 0.000139163 0.003340687 -0.005408206 0.002888959 -0.002555790 0.004145778 -0.004358503 -0.001828646 0.006104594 0.001317994 0.000898230 -0.000584170 0.010258521 -0.007261788 -0.005010207 -0.004071689 -0.002155097 -0.001576970 0.006085731 0.002744796 -0.006574875 0.001960818 0.000587729 0.044392487 0.008343314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.262679836352 -847.262714032330 -0.000034195978 -847.262714057354 -0.000000025024 -847.262714144218 -0.000000086864 -847.262714180506 -0.000000036288 -847.262714186276 -0.000000005770 -847.262714186444 -0.000000000167 -847.262714186475 -0.000000000031 -847.262714186440 0.000000000035 -847.262714186 9 8.428546112316e+02 -4.691777860333e+03 1.641632706129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391090. IVT= 194790 IEndB= 194790 NGot= 2818572288 MDV= 2400179839 LenX= 2400179839 LenY= 2400121798 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813222 -18.771342 -10.041936 -9.918915 -9.914541 -9.911922 -9.910842 -9.910097 -9.904580 -9.904513 -9.903778 -9.902333 -9.902313 -9.901464 -9.901083 -9.900647 -9.899241 -9.896507 -9.892757 -9.888803 -1.019437 -0.939261 -0.785547 -0.767650 -0.748908 -0.714204 -0.682246 -0.675023 -0.667557 -0.659003 -0.632528 -0.586501 -0.560669 -0.555890 -0.538869 -0.529206 -0.510155 -0.502465 -0.471577 -0.452012 -0.433644 -0.429711 -0.422944 -0.418422 -0.412471 -0.398817 -0.388602 -0.386871 -0.379430 -0.373713 -0.371283 -0.364435 -0.358350 -0.347407 -0.341171 -0.335750 -0.326454 -0.322336 -0.319859 -0.306326 -0.304993 -0.297742 -0.290546 -0.288018 -0.282823 -0.279435 -0.276266 -0.240049 -0.237092 -0.224211 -0.222129 -0.194720 -0.057213 -0.054978 -0.038044 -0.031589 -0.004671 0.035618 0.074814 0.083955 0.087916 0.093345 0.099221 0.110009 0.113648 0.117427 0.125489 0.131196 0.134217 0.134844 0.136210 0.144073 0.148890 0.150108 0.156466 0.161006 0.165122 0.177293 0.180334 0.183323 0.187824 0.189620 0.202641 0.208175 0.215207 0.218063 0.219104 0.221276 0.225818 0.235878 0.249119 0.253820 0.264695 0.272014 0.277532 0.283604 0.288595 0.297074 0.301925 0.305993 0.311922 0.319568 0.324557 0.334067 0.339288 0.340146 0.347556 0.353638 0.355603 0.360175 0.366720 0.368623 0.375813 0.378210 0.386007 0.387658 0.395456 0.397835 0.402535 0.406750 0.413829 0.415220 0.431198 0.431558 0.435479 0.444681 0.446298 0.457580 0.460723 0.466160 0.474690 0.486134 0.490651 0.498779 0.502605 0.511269 0.521651 0.539522 0.555890 0.564255 0.595083 0.599570 0.603676 0.621457 0.623421 0.630325 0.642020 0.645805 0.655350 0.664726 0.668416 0.703847 0.718329 0.727359 0.754279 0.773695 0.783526 0.796427 0.817126 0.832041 0.837671 0.864204 0.878280 0.900534 0.927604 0.928897 0.933900 0.942469 0.950868 0.962947 0.993457 0.996802 1.007210 1.013276 1.034813 1.039343 1.053836 1.067757 1.082792 1.098811 1.122117 1.127301 1.146459 1.166119 1.191431 1.200457 1.210160 1.231327 1.254502 1.261884 1.287649 1.317765 1.328702 1.386760 1.395809 1.445839 1.485902 1.490202 1.570136 1.702004 22.296247 22.382522 22.441536 22.516706 22.547339 22.557534 22.583716 22.601178 22.630490 22.640843 22.657619 22.677987 22.682731 22.692991 22.718622 22.732278 22.776358 22.801961 41.450682 41.529783 29.116096 29.117145 15.957961 15.955418 15.954416 15.954201 15.959409 15.955432 15.955869 15.955473 15.956314 15.954164 15.955055 15.954237 15.954251 15.954605 15.954379 15.956624 15.957553 15.956889 2.510120 2.857658 1.476620 1.475334 1.381179 1.516122 1.528787 1.575828 1.623222 1.557683 1.558261 1.504641 1.710299 1.385481 1.567794 1.496356 1.408035 1.300463 0.990343 1.508778 1.193229 1.157163 1.340844 1.754322 1.619919 1.263211 1.305257 1.308319 1.296408 1.189949 1.293269 1.209788 1.377545 1.389156 1.639636 1.275300 1.110241 1.365706 1.335697 1.143119 1.318115 1.402300 1.391289 1.270767 1.679879 1.411929 1.898097 1.168325 2.419731 1.130012 1.139406 1.260885 1.423295 2.257734 1.340618 1.397674 1.513289 1.562005 1.159179 1.422047 1.184607 1.127171 1.156406 1.142910 1.392539 1.221397 1.213204 1.441096 1.174778 1.550048 1.211547 1.269620 1.192710 1.309979 1.322331 1.508913 1.272634 1.440425 1.457260 1.318068 1.243619 1.305034 1.019340 1.191816 1.204903 1.173192 1.378898 1.248895 1.282724 1.201529 1.539177 1.445456 1.212055 1.487258 1.360217 1.301426 1.244150 1.682174 1.487565 1.436234 1.826624 1.550935 1.559796 1.583119 1.475515 1.689118 1.720419 1.428445 1.879639 1.570075 1.526488 1.405589 1.809045 1.472953 1.782002 1.739895 1.822450 1.888833 1.964774 1.936434 1.863703 2.090419 1.848527 1.835746 2.091412 1.989970 1.966915 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0.19193 0.00463 0.18422 -0.01689 -0.02350 0.07246 -0.98139 0.28447 0.06389 0.34866 -0.09078 -0.28393 -0.61172 -0.20725 -0.07516 0.09134 -0.06954 0.06342 -0.01032 0.01243 0.02453 -0.06922 -1.17828 -2.16188 -1.37977 -0.16707 -0.11126 -0.18862 -0.12653 0.19222 -1.15023 3.00987 0.39111 -0.01843 0.09451 -0.07547 -0.07893 -0.05049 -2.26229 -0.25120 -0.00675 -0.00363 -0.05942 0.02099 -0.07336 -0.03916 -0.08444 -0.00349 -0.00069 0.05973 -0.00699 0.00099 0.02152 0.01064 0.00440 0.01069 -0.08719 0.01460 -0.03038 -0.00855 -0.00028 -0.00012 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85935 0.95534 0.89044 1.23913 1.00277 1.19893 0.48626 0.21818 0.43130 1.13254 0.85916 0.97707 0.85347 1.03818 1.29055 1.04630 0.36097 0.44545 0.23414 1.17434 0.81417 0.72322 0.55996 0.85555 0.84277 0.91208 0.01764 -0.01634 0.10482 1.17432 0.81417 0.72483 0.63715 0.84999 0.89982 0.89953 0.05272 0.17764 0.18877 1.17425 0.81413 0.72034 0.69880 0.86318 0.90288 0.91083 0.08991 0.19938 0.20946 1.17425 0.81412 0.72647 0.66035 0.92042 0.85573 0.90977 0.19121 0.08795 0.18371 1.17425 0.81432 0.72357 0.70962 0.91484 0.88307 0.90741 0.22871 0.16558 0.21419 1.17442 0.81394 0.75618 0.40679 0.89705 0.85769 0.81710 -0.13211 -0.10719 0.00403 1.17439 0.81400 0.74955 0.56482 0.91068 0.87352 0.82808 0.09925 0.22566 0.21219 1.17438 0.81400 0.74924 0.56506 0.91684 0.86416 0.83402 0.13125 0.14109 0.21909 1.17473 0.81393 0.81204 0.24639 0.71666 0.85905 0.83134 0.16488 0.10705 0.10149 1.17436 0.81388 0.75338 0.45764 0.89784 0.86950 0.83335 -0.10076 -0.04699 0.00513 1.17438 0.81398 0.74969 0.56256 0.91867 0.85955 0.83454 0.12701 0.15074 0.20533 1.17438 0.81397 0.74913 0.57113 0.91167 0.86970 0.83162 0.08267 0.21397 0.18822 1.17438 0.81386 0.75535 0.44852 0.90696 0.91939 0.76915 -0.12599 -0.23088 0.22787 1.17438 0.81401 0.75112 0.55871 0.91468 0.93461 0.76261 0.04733 0.19530 0.24717 1.17438 0.81401 0.75109 0.55850 0.92911 0.91987 0.76292 0.11993 0.12197 0.24707 1.17442 0.81413 0.75462 0.52643 0.92506 0.92355 0.75510 0.07726 0.03758 0.24817 1.17442 0.81413 0.75460 0.52687 0.91285 0.93588 0.75495 -0.01693 0.13570 0.24415 1.17442 0.81417 0.75523 0.53050 0.93289 0.91039 0.75883 0.13611 -0.01326 0.24446 0.51347 0.26500 0.51514 0.24252 0.51278 0.28258 0.51569 0.27192 0.51129 0.27907 0.50600 0.24263 0.50513 0.24222 0.51099 0.27560 0.51242 0.26041 0.51007 0.28227 0.51668 0.25273 0.51557 0.24524 0.51691 0.24804 0.51682 0.24692 0.51692 0.24531 0.51687 0.24466 0.47327 0.15081 0.51632 0.25949 0.51631 0.25950 0.51600 0.25562 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 O O C C 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 -0.414082 -0.237830 0.011795 -0.418926 -0.583161 -0.523978 -0.735564 0.512102 -0.452141 -0.409138 0.172437 0.342668 -0.396455 -0.406469 0.341407 -0.399924 -0.398859 -0.236317 -0.236616 -0.243733 0.221537 0.242334 0.204637 0.212384 0.209638 0.251365 0.252653 0.213409 0.227171 0.207660 0.230589 0.239187 0.235054 0.236265 0.237766 0.238472 0.375914 0.224190 0.224187 0.228373 0.00000 4.86310813e-01 -1.21896760e-01 4.74567137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2361 -0.3098 1.2062 1.7547 -103.7479 -106.6150 -125.9723 -1.6073 1.8956 -3.6799 8.3638 5.4967 -13.8606 -1.6073 1.8956 -3.6799 -47.9382 51.4378 -4.3978 0.5224 10.8815 18.7431 -6.6032 -6.4559 -0.5198 5.5358 -11144.9235 -1326.0279 -425.7299 82.9213 -163.7667 238.4337 47.2265 -22.9535 73.3384 -1968.9438 -2334.3147 -353.1739 -32.9809 -49.3731 -12.7948 0 -847.2627142 4.633E-9 4.169E-6 6.218314,4.0866916,-10.3050055,-1.1949547,1.4093122,-2.7359086 C01 [X(C18H20O2)] 0.4863108 -0.1218968 0.4745671 @ -0.000003474 -0.000002793 0.000002813 -0.000005258 0.000004217 -0.000004959 0.000007524 0.000019232 -0.000004167 -0.000001691 -0.000001358 0.000005220 0.000001193 0.000004263 -0.000008169 -0.000009652 -0.000005625 -0.000006497 0.000006133 -0.000006851 0.000000112 0.000002433 -0.000012001 0.000000279 -0.000001156 0.000005095 -0.000004099 -0.000006016 0.000003506 0.000000254 0.000008900 -0.000000417 0.000018559 0.000000129 -0.000004377 -0.000000136 0.000003043 -0.000004412 -0.000003353 0.000004366 0.000003601 0.000001393 -0.000002105 0.000002197 0.000002228 -0.000002431 -0.000003440 -0.000001594 -0.000001727 -0.000001390 -0.000000873 0.000000697 -0.000000072 -0.000003084 -0.000001583 -0.000003400 0.000004111 0.000000797 -0.000002675 0.000002153 0.000000832 -0.000000062 -0.000003564 -0.000002205 -0.000000672 0.000002916 -0.000002386 -0.000001357 -0.000001142 0.000003158 0.000003799 -0.000002271 -0.000000143 0.000004108 0.000000813 0.000001237 0.000000316 0.000004604 0.000001739 0.000000405 -0.000000406 -0.000002236 0.000001673 -0.000002555 -0.000000773 0.000001337 -0.000004439 -0.000000662 0.000001297 -0.000001902 0.000000783 -0.000001390 -0.000003597 0.000001619 0.000003320 0.000001232 0.000000158 -0.000000596 -0.000002098 -0.000000679 0.000001521 0.000003109 0.000001365 0.000000503 -0.000003765 0.000000408 -0.000002147 0.000004205 -0.000001029 0.000002887 0.000005057 -0.000000014 -0.000002877 -0.000001793 -0.000000879 -0.000002017 0.000004342 -0.000000413 -0.000003348 0.000001064 248.19139999999987 AuxInfo=1/0/N:7,20,18,19,16,17,4,5,9,10,13,14,6,3,8,15,12,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s8;s1s2s6;;s9s12;s10s12;s12;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000151102 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:7,20,18,19,16,17,4,5,9,10,13,14,6,3,8,15,12,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s8;s1s2s6;;s9s12;s10s12;s12;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18919.inp" -scrdir="/scratch/" chk=000151102-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 000151102 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 16 16 12 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000044 0.084283 0.027230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.691912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.0278244542 240 560 240 72 72 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 40 40 40 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 0 248.19139999999987 AuxInfo=1/0/N:7,20,18,19,16,17,4,5,9,10,13,14,6,3,8,15,12,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s8;s1s2s6;;s9s12;s10s12;s12;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319135 0.000000 3.786309 2.945513 0.000000 4.298435 3.314569 1.552368 0.000000 5.728062 4.322048 2.601385 1.554336 0.000000 2.409019 2.485289 1.547444 2.549701 3.946967 0.000000 4.938967 4.419239 1.546883 2.574096 3.198292 2.530223 0.000000 6.533052 5.166685 3.948976 2.556357 1.521420 5.089446 4.602912 0.000000 7.598551 6.462356 4.912467 3.532345 2.565038 6.052741 5.242310 1.417660 0.000000 6.562841 5.040884 4.661254 3.275364 2.557040 5.584626 5.626947 1.419839 2.428856 0.000000 1.405190 1.251047 2.565810 3.155481 4.479080 1.517223 3.892330 5.413194 6.561149 5.521496 0.000000 8.568376 7.359955 6.692509 5.179342 4.401185 7.599186 7.382042 2.880001 2.466187 2.466287 7.682567 0.000000 8.532349 7.431928 6.199539 4.734645 3.864646 7.227437 6.617567 2.464569 1.410778 2.810436 7.590399 1.421389 0.000000 7.622812 6.232511 6.000850 4.544823 3.857563 6.838774 6.925373 2.464248 2.809701 1.408793 6.709959 1.422851 2.432830 0.000000 9.793050 8.656694 8.151549 6.623570 5.892740 8.988524 8.847711 4.371557 3.835820 3.834991 8.998120 1.491564 2.538367 2.538996 0.000000 11.042257 9.892375 9.119227 7.615643 6.739670 10.062513 9.642863 5.246420 4.425225 4.952621 10.201520 2.536511 3.041211 3.769896 1.422871 0.000000 9.911023 8.869734 8.789956 7.262271 6.734398 9.446176 9.654041 5.250000 4.956282 4.426875 9.256089 2.537341 3.771169 3.043313 1.422913 2.439134 0.000000 12.222885 11.121815 10.479767 8.960997 8.131265 11.368345 11.029937 6.627670 5.823493 6.233785 11.446357 3.834981 4.426957 4.956595 2.467431 1.411116 2.819235 0.000000 11.210981 10.221999 10.194541 8.662723 8.126845 10.826583 11.040128 6.630423 6.237194 5.824005 10.611917 3.835332 4.957612 4.428030 2.467098 2.818524 1.411202 2.441324 0.000000 12.307435 11.278035 10.972924 9.433445 8.751368 11.722750 11.675625 7.230174 6.610085 6.608344 11.639738 4.350197 5.230432 5.230220 2.858634 2.450419 2.450886 1.414384 1.414399 0.000000 4.059420 2.657067 1.109375 2.164444 2.752578 2.158722 2.174738 4.155939 5.284678 4.707039 2.697487 6.941207 6.563084 6.105149 8.409195 9.390510 9.035076 10.755230 10.445996 11.240201 0.000000 3.801068 2.682934 2.181878 1.106673 2.167890 2.686663 3.515316 2.733324 3.881494 2.944464 2.728212 5.013430 4.870564 4.160530 6.389236 7.527453 6.829562 8.813809 8.225472 9.129031 2.549664 0.000000 4.565140 4.093333 2.190373 1.109817 2.188277 2.864391 2.774436 2.819570 3.397641 3.680010 3.669881 5.135251 4.534555 4.749697 6.516038 7.450943 7.173443 8.769937 8.535910 9.260069 3.085611 1.780688 0.000000 6.393937 5.142469 2.874199 2.191987 1.106258 4.337476 2.891795 2.160187 2.664531 3.442691 5.154043 4.892288 4.066382 4.612905 6.358604 7.017700 7.352920 8.427330 8.708760 9.191496 3.112525 3.087236 2.524192 0.000000 5.815659 4.050896 2.777728 2.169997 1.108578 4.142586 3.513478 2.166112 3.367550 2.768618 4.466524 4.896808 4.560093 4.134564 6.362233 7.231884 7.148730 8.606842 8.536615 9.193859 2.466856 2.524872 3.088297 1.780314 0.000000 2.533556 3.249922 2.206436 2.761177 4.276510 1.106741 2.886848 5.235245 6.016488 5.782334 2.142353 7.542568 7.115930 6.918418 8.872669 9.930918 9.302451 11.201029 10.648069 11.534292 3.090993 2.910493 2.635438 4.615609 4.718554 0.000000 2.721571 3.083410 2.196407 3.511785 4.783373 1.109360 2.670145 6.046966 6.983245 6.604697 2.121419 8.646730 8.214522 7.893788 10.055070 11.098682 10.543336 12.420989 11.927388 12.808005 2.584291 3.756678 3.809771 5.020799 4.882857 1.767062 0.000000 5.066168 4.685569 2.203959 3.538783 4.176272 2.776269 1.106232 5.634377 6.320489 6.598489 4.112365 8.449091 7.704665 7.933215 9.922415 10.724190 10.711911 12.115533 12.105018 12.758449 2.523493 4.361863 3.807771 3.868979 4.303480 3.267959 2.454518 0.000000 5.894137 5.058743 2.204782 2.831270 2.875435 3.504915 1.104138 4.276809 4.801776 5.428011 4.737812 7.068361 6.210098 6.705191 8.537574 9.216741 9.466014 10.620986 10.838458 11.369846 2.536623 3.870450 3.098356 2.257757 3.146637 3.891828 3.710890 1.782040 0.000000 5.107071 4.999155 2.200861 2.853151 3.634175 2.799770 1.107346 4.838266 5.252143 5.936563 4.272727 7.430819 6.569300 7.128250 8.845282 9.601142 9.652413 10.960525 11.006215 11.611156 3.104089 3.806614 2.601342 3.262466 4.213518 2.715229 2.982399 1.788829 1.786054 0.000000 7.872126 6.876895 4.885139 3.691263 2.770934 6.087038 4.884245 2.176283 1.097287 3.426448 6.830691 3.453595 2.171975 3.906945 4.709095 5.088778 5.896251 6.461636 7.115976 7.365825 5.354371 4.304664 3.400459 2.429512 3.668135 5.999549 6.918651 5.946793 4.344416 4.781878 0.000000 5.996109 4.262904 4.430280 3.249453 2.757455 5.238082 5.600942 2.178544 3.426277 1.097390 4.934072 3.453963 3.907707 2.170424 4.708194 5.890975 5.091759 7.110823 6.462949 7.363374 4.287742 2.679378 3.901482 3.791382 2.619018 5.586801 6.228891 6.467266 5.506592 6.051882 4.337817 0.000000 9.398226 8.422885 7.000962 5.575094 4.733726 8.026649 7.249744 3.449357 2.170041 3.906221 8.497052 2.180930 1.096141 3.430930 2.753566 2.774071 4.060042 4.065762 5.033179 5.043477 7.439411 5.805799 5.230793 4.749012 5.491353 7.828172 8.984880 8.339073 6.797644 7.087147 2.488450 5.003576 0.000000 7.916477 6.478306 6.700252 5.304241 4.724663 7.419654 7.757757 3.449434 3.905267 2.168315 7.079846 2.181480 3.430093 1.096102 2.752751 4.056580 2.775530 5.029681 4.065518 5.041032 6.714871 4.743179 5.587486 5.567106 4.844384 7.538472 8.479672 8.723850 7.594620 8.011426 5.002527 2.486836 4.343968 0.000000 11.184814 9.987620 8.922481 7.474737 6.466831 9.982265 9.290463 5.051878 4.059815 5.021604 10.261890 2.748673 2.770655 4.053351 2.181445 1.095982 3.435118 2.171127 3.914097 3.438826 9.192421 7.541337 7.303139 6.583225 6.975363 9.876494 10.972018 10.360062 8.764492 9.249586 4.552471 6.022890 2.290548 4.550074 0.000000 9.090360 8.099327 8.306349 6.810839 6.457801 8.832552 9.301417 5.059453 5.027959 4.065158 8.509394 2.750786 4.056492 2.775274 2.181949 3.435424 1.096003 3.914859 2.171199 3.439200 8.535931 6.239826 6.771503 7.203953 6.831365 8.698597 9.937287 10.329196 9.219810 9.327053 6.031821 4.560936 4.555354 2.296316 4.346246 0.000000 0.996180 2.387781 4.519513 4.914384 6.251392 3.275511 5.783749 6.949959 8.086343 6.783120 1.969886 8.818532 8.934962 7.773167 9.979668 11.285091 9.976855 12.417733 11.241351 12.405569 4.631234 4.246190 5.271198 7.019347 6.236412 3.483826 3.595704 5.913884 6.683722 6.026820 8.468225 6.105954 9.847467 7.930999 11.503732 9.088766 0.000000 13.172973 12.058001 11.255154 9.758454 8.853566 12.206756 11.700827 7.382567 6.463496 7.111125 12.363671 4.708964 5.092742 5.895430 3.455434 2.173746 3.915165 1.095977 3.436822 2.179960 11.536058 9.693963 9.541647 9.044294 9.337127 12.034653 13.237950 12.783332 11.224856 11.611370 6.978208 8.021846 4.561586 6.031401 2.493392 5.010828 13.404698 0.000000 11.456288 10.545911 10.777336 9.264814 8.846589 11.293353 11.715766 7.387242 7.116006 6.465347 10.957166 4.709670 5.897339 5.094432 3.455144 3.914473 2.173677 3.436729 1.095990 2.179815 11.019074 8.723719 9.152106 9.506790 9.223985 11.100739 12.401023 12.763740 11.587740 11.684154 8.029339 6.981696 6.036087 4.562339 5.010079 2.493213 11.405706 4.346146 0.000000 13.308015 12.310673 12.058974 10.517411 9.847032 12.785180 12.763213 8.325836 7.689906 7.687810 12.677160 5.445863 6.301385 6.300819 3.954300 3.444329 3.444552 2.183371 2.183165 1.095666 12.328617 10.196434 10.328387 10.281119 10.283072 12.577450 13.874513 13.847973 12.458668 12.682298 8.419390 8.416316 6.051045 6.047945 4.343740 4.343737 13.380680 2.516200 2.515621 0.000000 C18H20O2 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 0 248.19139999999987 AuxInfo=1/0/N:7,20,18,19,16,17,4,5,9,10,13,14,6,3,8,15,12,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s8;s8;s1s2s6;;s9s12;s10s12;s12;s15;s15;s16;s17;s18s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7894225 0.1068632 0.0977238 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= 12880 NPrTT= 65460 LenC2= 10498 LenP2D= 33040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.23D-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= 225 225 225 225 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.867528845100 -846.901450868115 -0.033922023014 -847.120986720958 -0.219535852844 -846.203004761408 0.917981959550 -847.173177335872 -0.970172574464 -847.260486825062 -0.087309489190 -847.262366948326 -0.001880123264 -847.262668007670 -0.000301059345 -847.262686495582 -0.000018487912 -847.262744873162 -0.000058377580 -847.262743548152 0.000001325011 -847.262745296506 -0.000001748354 -847.262745266719 0.000000029787 -847.262745310143 -0.000000043425 -847.262745313341 -0.000000003197 -847.262745313494 -0.000000000153 -847.262745313524 -0.000000000030 -847.262745313499 0.000000000025 -847.262745313 18 8.428546088590e+02 -4.691778080215e+03 1.641632901589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391490. IVT= 195190 IEndB= 195190 NGot= 2818572288 MDV= 2400179439 LenX= 2400179439 LenY= 2400121398 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208135. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.42D+02 1.72D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.08D+02 2.25D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.37D-01 5.55D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.30D-04 9.85D-04. 73 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.62D-08 2.32D-05. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 5.65D-12 1.73D-07. 1 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.77D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 559 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.580 21.093 195.133 -12.427 9.887 122.752 475.668 32.712 379.207 -28.432 36.056 233.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2265.900S Sat Sep 2 18:46:50 2017 -18.81322 -18.77134 -10.04193 -9.91891 -9.91454 -9.91192 -9.91084 -9.91010 -9.90457 -9.90450 -9.90377 -9.90233 -9.90230 -9.90146 -9.90109 -9.90065 -9.89924 -9.89651 -9.89276 -9.88881 -1.01943 -0.93926 -0.78555 -0.76765 -0.74891 -0.71421 -0.68224 -0.67502 -0.66756 -0.65900 -0.63253 -0.58650 -0.56067 -0.55589 -0.53887 -0.52921 -0.51016 -0.50246 -0.47157 -0.45201 -0.43365 -0.42971 -0.42294 -0.41842 -0.41247 -0.39882 -0.38860 -0.38687 -0.37943 -0.37371 -0.37128 -0.36443 -0.35835 -0.34740 -0.34117 -0.33575 -0.32645 -0.32233 -0.31986 -0.30632 -0.30499 -0.29774 -0.29054 -0.28802 -0.28282 -0.27943 -0.27626 -0.24005 -0.23709 -0.22421 -0.22213 -0.19473 -0.05721 -0.05497 -0.03805 -0.03159 -0.00467 0.03562 0.07482 0.08396 0.08793 0.09336 0.09923 0.11002 0.11365 0.11743 0.12549 0.13120 0.13422 0.13485 0.13621 0.14408 0.14889 0.15012 0.15647 0.16101 0.16512 0.17730 0.18034 0.18332 0.18783 0.18962 0.20264 0.20818 0.21521 0.21808 0.21911 0.22129 0.22583 0.23589 0.24913 0.25384 0.26475 0.27203 0.27756 0.28367 0.28860 0.29707 0.30196 0.30603 0.31192 0.31956 0.32454 0.33409 0.33929 0.34016 0.34757 0.35362 0.35560 0.36019 0.36674 0.36864 0.37581 0.37822 0.38604 0.38767 0.39556 0.39788 0.40255 0.40678 0.41387 0.41522 0.43122 0.43156 0.43552 0.44469 0.44629 0.45761 0.46075 0.46617 0.47469 0.48615 0.49065 0.49875 0.50260 0.51126 0.52164 0.53953 0.55590 0.56425 0.59506 0.59958 0.60366 0.62146 0.62336 0.63030 0.64204 0.64579 0.65535 0.66471 0.66842 0.70384 0.71830 0.72736 0.75428 0.77368 0.78352 0.79643 0.81712 0.83202 0.83763 0.86422 0.87829 0.90056 0.92764 0.92890 0.93390 0.94248 0.95087 0.96295 0.99346 0.99682 1.00723 1.01328 1.03483 1.03934 1.05384 1.06774 1.08280 1.09882 1.12212 1.12733 1.14647 1.16613 1.19143 1.20050 1.21021 1.23135 1.25450 1.26190 1.28766 1.31777 1.32871 1.38676 1.39580 1.44585 1.48589 1.49021 1.57015 1.70200 22.29625 22.38253 22.44154 22.51670 22.54734 22.55755 22.58371 22.60118 22.63049 22.64084 22.65762 22.67799 22.68274 22.69299 22.71862 22.73227 22.77636 22.80196 41.45068 41.52978 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 O O C C 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 -0.414084 -0.237859 0.011650 -0.419003 -0.583004 -0.523877 -0.735621 0.511929 -0.452094 -0.409185 0.172484 0.342736 -0.396470 -0.406501 0.341496 -0.400022 -0.398853 -0.236302 -0.236637 -0.243733 0.221557 0.242366 0.204683 0.212370 0.209632 0.251349 0.252640 0.213443 0.227204 0.207694 0.230573 0.239194 0.235057 0.236271 0.237794 0.238490 0.375905 0.224177 0.224191 0.228360 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 C C C C C C C C C C C C C C C C C C -0.038179 -0.237859 0.233207 0.028046 -0.161002 -0.019888 -0.087280 0.511929 -0.221520 -0.169991 0.172484 0.342736 -0.161413 -0.170230 0.341496 -0.162228 -0.160363 -0.012126 -0.012446 -0.015373 0.00000 -4.89472901e-01 -1.81635472e-01 -4.51419827e-01 3.02579910e+02 2.10933855e+01 1.95133088e+02 -1.24267240e+01 9.88657254e+00 1.22752185e+02 -2.6700 -0.0010 -0.0009 -0.0004 5.8200 8.7963 19.6276 23.4132 26.8334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3381 23.1459 26.7094 34.7515 60.8417 71.8897 92.8519 103.7319 123.5268 163.4324 187.4463 205.4902 234.4425 272.9413 318.2222 332.6168 334.4344 358.7882 404.5722 409.9464 417.7010 440.3910 481.8076 503.3665 510.9980 558.8030 586.2808 602.5779 614.7890 639.4774 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