Gaussian 09 GINC-KIMIK2019 CBGUSER 000246125 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,10,7,8,11,13,12,9,6,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3/rA:36OOCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s3;s3;s5;s4;s5;s9;s12;s13;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1106.inp" -scrdir="/scratch/" chk=000246125.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000246125 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 16 16 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 4 5 5 6 4 6 7 8 10 15 9 11 16 17 18 19 20 21 22 23 12 24 25 26 27 28 29 30 31 13 32 33 14 34 35 36 1.4541 1.4317 1.4365 1.439 1.5589 1.5516 1.5343 1.531 1.5211 1.1132 1.5373 1.5274 1.1047 1.1022 1.0962 1.0964 1.0945 1.1013 1.0937 1.0942 1.5336 1.1079 1.1075 1.0996 1.0972 1.0937 1.0943 1.0961 1.0962 1.498 1.1118 1.1142 1.3319 1.0918 1.0793 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 6 6 7 1 1 1 3 3 10 1 1 1 2 2 9 2 2 2 3 3 16 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 12 12 24 4 4 4 26 26 27 5 5 5 29 29 30 9 9 9 13 13 32 12 12 14 13 13 35 1 2 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 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 5 6 6 7 8 7 8 8 3 10 15 10 15 15 2 9 11 9 11 11 3 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 33 32 33 33 14 34 34 35 36 36 116.7763 116.0737 106.7194 109.7341 111.4641 108.8106 109.3002 110.6975 109.1819 102.999 107.5914 115.5228 110.1043 110.941 109.2219 105.7628 111.408 105.5878 111.1392 113.3971 111.0832 101.9265 109.0209 112.356 112.442 109.4794 111.2456 111.2228 112.4254 106.7457 107.5207 107.4034 109.7209 112.1114 111.8759 107.7843 107.5184 107.635 111.7196 108.9145 108.6865 109.8886 110.3728 107.1335 110.8154 110.7973 111.8984 106.3024 108.2999 108.5238 112.353 110.8929 110.8343 107.1423 107.1882 108.2303 112.0349 108.9335 109.1351 111.787 109.4561 105.2462 123.5904 115.0335 121.3669 123.2633 123.8117 112.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 15 15 15 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 9 9 9 5 5 5 24 24 24 25 25 25 9 9 32 32 33 33 12 12 34 34 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 4 4 4 5 5 5 5 5 5 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 3 10 15 2 9 11 1 9 11 3 16 17 1 10 15 1 10 15 1 10 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 29 30 31 29 30 31 29 30 31 13 32 33 13 32 33 13 32 33 14 34 14 34 14 34 35 36 35 36 57.2438 -179.4917 -62.234 -54.1533 -167.3643 69.0033 52.8729 166.198 -70.4434 -56.0523 -175.9249 68.3965 -53.6735 -169.1418 64.237 -171.4119 73.1199 -53.5014 65.5968 -49.8715 -176.4927 54.0029 167.4587 -68.487 172.3474 -74.1968 49.8576 -66.662 46.7939 170.8482 176.4842 -64.6601 55.8286 60.0563 178.9119 -60.5994 -60.0731 58.7826 179.2713 -55.5292 64.1974 -174.7715 62.1955 -178.0779 -57.0468 -177.9682 -58.2417 62.7894 -49.284 68.4671 -170.2717 69.6562 -172.5926 -51.3315 -164.1472 -46.3961 74.865 58.011 179.5843 -64.0155 -57.7044 63.8689 -179.7309 -179.6191 -58.0459 58.3543 -60.0774 59.7962 -179.969 61.9774 -178.1489 -57.9142 -179.258 -59.3844 60.8504 -178.1456 57.6502 -56.7614 60.8456 -63.3586 -177.7701 -57.0937 178.7021 64.2906 -140.4641 40.6244 -17.8661 163.2225 98.3365 -80.5749 -178.7043 1.3785 0.1406 -179.7766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7821 LenP2D= 26076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.10D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00233 0.00295 0.00318 0.00332 0.00362 0.00412 0.00591 0.01129 0.01701 0.02198 0.02966 0.03013 0.03318 0.03521 0.04210 0.04289 0.04402 0.04598 0.04824 0.05057 0.05370 0.05401 0.05444 0.05466 0.05481 0.05529 0.05550 0.05613 0.05642 0.05758 0.05801 0.06639 0.07950 0.08510 0.09104 0.09190 0.09844 0.10453 0.11818 0.12296 0.12738 0.12803 0.14153 0.14468 0.15212 0.15396 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16023 0.16056 0.16110 0.16182 0.16221 0.17160 0.18663 0.20674 0.21943 0.21987 0.22968 0.25596 0.26872 0.28967 0.29185 0.29330 0.29761 0.30269 0.31658 0.32257 0.32297 0.32499 0.32752 0.32876 0.32928 0.33205 0.33565 0.33647 0.33830 0.33993 0.34067 0.34105 0.34118 0.34176 0.34312 0.34356 0.34397 0.34458 0.34533 0.34690 0.35476 0.36055 0.36278 0.37381 0.39605 0.40045 0.59406 RFO step: Lambda=-2.65445024D-08. 1 2 0.00058793 0.00000028 0.00000023 0.00000006 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 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 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 2.80958 2.78700 2.79155 2.78110 2.95808 2.94010 2.92618 2.92250 2.89246 2.10680 2.90740 2.91776 2.08593 2.10243 2.09149 2.08722 2.09287 2.08392 2.08765 2.09099 2.92833 2.08932 2.09217 2.08416 2.08553 2.08641 2.08460 2.08542 2.08526 2.85888 2.08677 2.09422 2.56517 2.08447 2.07156 2.07383 2.00954 1.97886 1.85310 1.92216 1.95568 1.88201 1.91780 1.93018 1.92485 1.83067 1.90139 2.02974 1.87293 1.90160 1.92799 1.85249 1.94151 1.84983 1.93914 1.94904 1.96364 1.82427 1.92964 1.93367 1.91736 1.89239 1.92798 1.94328 1.95121 1.87381 1.87971 1.88480 1.93278 1.94481 1.92384 1.89502 1.88713 1.87842 1.98725 1.88451 1.87828 1.91482 1.91788 1.87759 1.93494 1.91286 1.94078 1.88245 1.90070 1.89063 1.96861 1.91161 1.91103 1.88526 1.88510 1.90097 1.95316 1.90759 1.87872 1.92939 1.91751 1.87516 2.18984 2.02013 2.07321 2.12590 2.11824 2.03905 0.98611 -3.09894 -1.06521 -0.92967 -2.92736 1.23238 0.91610 2.91547 -1.24731 -0.99668 -3.09599 1.15423 -0.95786 -3.03871 1.11095 -2.99085 1.21149 -0.92204 1.13600 -0.94485 -3.07837 0.98512 3.02009 -1.17263 3.04492 -1.20329 0.88717 -1.13323 0.90175 2.99221 2.99260 -1.21026 0.89968 0.97777 3.05810 -1.11515 -1.11948 0.96085 3.07078 -0.97881 1.13249 -3.06633 1.07686 -3.09503 -1.01066 -3.13063 -1.01934 1.06503 -1.03553 1.04054 3.13039 1.09569 -3.11142 -1.02157 -3.06911 -0.99304 1.09680 1.01740 -3.13494 -1.11283 -1.03314 1.09770 3.11981 3.13602 -1.01632 1.00578 -1.09323 1.00696 3.09037 1.06247 -3.12052 -1.03712 3.12375 -1.05924 1.02417 -3.06930 1.07075 -0.96072 1.09986 -1.04328 -3.07475 -0.96106 -3.10420 1.14751 -2.13725 1.00633 -0.00655 3.13703 2.06003 -1.07959 -3.13538 0.00618 0.00418 -3.13745 0.00003 0.00003 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00050 -0.00045 -0.00018 -0.00017 -0.00022 -0.00023 -0.00021 -0.00027 -0.00019 -0.00017 -0.00023 0.00039 0.00042 0.00034 0.00023 0.00026 0.00018 0.00023 0.00026 0.00017 -0.00006 0.00002 -0.00007 0.00001 -0.00002 0.00006 0.00010 0.00000 0.00002 -0.00008 2.80967 2.78711 2.79169 2.78111 2.95802 2.94008 2.92618 2.92251 2.89249 2.10678 2.90735 2.91780 2.08593 2.10242 2.09148 2.08721 2.09286 2.08389 2.08764 2.09097 2.92833 2.08933 2.09215 2.08416 2.08550 2.08641 2.08455 2.08540 2.08524 2.85885 2.08675 2.09423 2.56519 2.08447 2.07151 2.07379 2.00953 1.97877 1.85312 1.92221 1.95561 1.88192 1.91788 1.93019 1.92486 1.83062 1.90135 2.02969 1.87295 1.90170 1.92790 1.85243 1.94159 1.84982 1.93917 1.94909 1.96368 1.82422 1.92961 1.93369 1.91737 1.89240 1.92795 1.94333 1.95120 1.87382 1.87972 1.88478 1.93273 1.94473 1.92386 1.89509 1.88715 1.87845 1.98720 1.88463 1.87824 1.91488 1.91778 1.87760 1.93471 1.91301 1.94080 1.88252 1.90070 1.89063 1.96865 1.91146 1.91096 1.88533 1.88515 1.90103 1.95312 1.90761 1.87872 1.92938 1.91748 1.87522 2.18985 2.02019 2.07314 2.12572 2.11817 2.03929 0.98611 -3.09903 -1.06522 -0.92979 -2.92740 1.23227 0.91627 2.91552 -1.24719 -0.99683 -3.09616 1.15410 -0.95778 -3.03853 1.11101 -2.99070 1.21173 -0.92191 1.13616 -0.94459 -3.07824 0.98515 3.02010 -1.17260 3.04498 -1.20326 0.88723 -1.13317 0.90178 2.99227 2.99235 -1.21048 0.89944 0.97753 3.05788 -1.11538 -1.11978 0.96057 3.07050 -0.97896 1.13233 -3.06649 1.07674 -3.09515 -1.01079 -3.13081 -1.01951 1.06485 -1.03420 1.04191 3.13187 1.09697 -3.11011 -1.02015 -3.06776 -0.99165 1.09831 1.01668 -3.13553 -1.11337 -1.03372 1.09725 3.11942 3.13539 -1.01683 1.00534 -1.09341 1.00680 3.09014 1.06224 -3.12074 -1.03739 3.12357 -1.05941 1.02393 -3.06890 1.07118 -0.96038 1.10009 -1.04302 -3.07458 -0.96083 -3.10394 1.14769 -2.13730 1.00635 -0.00662 3.13703 2.06001 -1.07953 -3.13528 0.00617 0.00420 -3.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.003653 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.298122e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 4 5 5 6 4 6 7 8 10 15 9 11 16 17 18 19 20 21 22 23 12 24 25 26 27 28 29 30 31 13 32 33 14 34 35 36 1.4868 1.4748 1.4772 1.4717 1.5653 1.5558 1.5485 1.5465 1.5306 1.1149 1.5385 1.544 1.1038 1.1126 1.1068 1.1045 1.1075 1.1028 1.1047 1.1065 1.5496 1.1056 1.1071 1.1029 1.1036 1.1041 1.1031 1.1036 1.1035 1.5129 1.1043 1.1082 1.3574 1.1031 1.0962 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 4 4 4 6 6 7 1 1 1 3 3 10 1 1 1 2 2 9 2 2 2 3 3 16 3 3 3 18 18 19 3 3 3 21 21 22 5 5 5 12 12 24 4 4 4 26 26 27 5 5 5 29 29 30 9 9 9 13 13 32 12 12 14 13 13 35 1 2 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 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 5 6 6 7 8 7 8 8 3 10 15 10 15 15 2 9 11 9 11 11 3 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 33 32 33 33 14 34 34 35 36 36 115.1381 113.3804 106.1747 110.1318 112.0523 107.8315 109.8817 110.5912 110.2859 104.8899 108.9414 116.2955 107.3109 108.9538 110.4658 106.1399 111.2402 105.9873 111.1048 111.672 112.5083 104.5229 110.56 110.7909 109.8568 108.4261 110.4649 111.3419 111.7964 107.3617 107.6995 107.9913 110.7401 111.4295 110.2279 108.5764 108.1244 107.6258 113.861 107.9746 107.6177 109.7109 109.8863 107.5778 110.8642 109.5991 111.1983 107.8565 108.9023 108.3248 112.7933 109.5273 109.4937 108.0172 108.0082 108.9173 111.9077 109.2967 107.6426 110.5461 109.8649 107.439 125.4684 115.7452 118.7863 121.8052 121.366 116.8288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 1 3 3 3 15 15 15 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 9 9 9 5 5 5 24 24 24 25 25 25 9 9 32 32 33 33 12 12 34 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 4 4 4 5 5 5 5 5 5 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 3 10 15 2 9 11 1 9 11 3 16 17 1 10 15 1 10 15 1 10 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 29 30 31 29 30 31 29 30 31 13 32 33 13 32 33 13 32 33 14 34 14 34 14 34 35 36 35 56.5001 -177.5565 -61.0319 -53.2664 -167.7255 70.6099 52.4888 167.0444 -71.4655 -57.1056 -177.3874 66.1324 -54.8816 -174.1053 63.6529 -171.3633 69.413 -52.8287 65.088 -54.1358 -176.3775 56.4431 173.0384 -67.187 174.4612 -68.9435 50.8311 -64.9291 51.6662 171.4408 171.4635 -69.3426 51.5476 56.0223 175.2163 -63.8935 -64.1413 55.0526 175.9428 -56.0817 64.8867 -175.6877 61.6996 -177.332 -57.9064 -179.3721 -58.4036 61.0219 -59.3314 59.6187 179.3583 62.7784 -178.2715 -58.5319 -175.8473 -56.8973 62.8423 58.293 -179.6189 -63.7607 -59.1943 62.8938 178.752 179.6809 -58.231 57.6272 -62.6376 57.6946 177.0649 60.8749 -178.7928 -59.4225 178.9779 -60.6898 58.6805 -175.8577 61.3496 -55.0453 63.0172 -59.7755 -176.1704 -55.0647 -177.8574 65.7477 -122.4552 57.6582 -0.3751 179.7383 118.0308 -61.8558 -179.6438 0.354 0.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,10,7,8,11,13,12,9,6,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3/rA:36OOCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s3;s3;s5;s4;s5;s9;s12;s13;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338236 0.000000 2.456479 2.466731 0.000000 1.454079 2.831013 1.558950 0.000000 1.431668 1.436492 2.929826 2.457583 0.000000 2.800389 1.439038 1.551620 2.495918 2.439568 0.000000 3.797505 3.788378 1.534316 2.529770 4.294016 2.509363 0.000000 3.007204 2.997604 1.530976 2.553605 3.592097 2.514298 2.521595 0.000000 2.368281 2.369311 4.194297 3.727485 1.537304 3.706977 5.666136 4.424517 0.000000 2.328770 4.189888 2.605303 1.521117 3.684907 3.895976 3.206997 3.015209 4.650755 0.000000 2.445211 2.445217 3.720365 3.062125 1.527421 3.054679 4.746821 4.775768 2.561484 4.347057 0.000000 2.840258 2.835838 4.301812 4.101177 2.541646 4.071681 5.835433 3.979999 1.533551 4.749764 3.916698 0.000000 4.205452 4.226344 5.789162 5.532366 3.877047 5.525154 7.320964 5.343572 2.513885 6.033801 5.074755 1.498024 0.000000 5.313177 5.013913 6.557343 6.535718 4.960842 6.253045 8.057081 5.882801 3.685402 7.016428 6.214437 2.495178 1.331937 0.000000 2.081370 3.219063 2.205155 1.113241 2.725387 2.766432 2.726271 3.515029 4.142252 2.182554 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13230 0.85937 0.93409 0.93295 1.02007 1.26090 1.16867 0.21324 0.40631 0.35071 1.13228 0.85941 0.93514 0.91344 1.05562 1.28126 1.11730 0.25829 0.41811 0.28190 1.17434 0.81403 0.72925 0.44818 0.86692 0.86313 0.85885 -0.03366 -0.06912 0.00624 1.17445 0.81394 0.74255 0.56552 0.71523 0.92337 0.90649 0.00565 0.11461 0.05848 1.17456 0.81386 0.76804 0.39361 0.91168 0.85068 0.69848 0.00073 0.01161 -0.01211 1.17439 0.81402 0.74332 0.63759 0.73473 0.93875 0.92354 0.08549 0.18997 0.17872 1.17421 0.81426 0.72377 0.71050 0.87463 0.92592 0.92604 0.14052 0.23941 0.23993 1.17419 0.81422 0.72156 0.72114 0.93206 0.87296 0.92551 0.22745 0.15017 0.22412 1.17427 0.81408 0.72649 0.64522 0.85649 0.88776 0.92888 0.09140 0.11531 0.22577 1.17419 0.81424 0.72562 0.70371 0.93168 0.91748 0.88590 0.23709 0.21709 0.17591 1.17417 0.81426 0.72586 0.68366 0.92685 0.88117 0.93753 0.21572 0.14943 0.25143 1.17423 0.81421 0.72483 0.64143 0.88242 0.86887 0.93770 0.06733 0.12199 0.21112 1.17447 0.81409 0.76262 0.43157 0.90277 0.84933 0.83398 0.01299 0.10348 0.14472 1.17440 0.81424 0.75333 0.57649 0.93416 0.85555 0.85227 0.21997 0.20363 0.24294 0.51852 0.28468 0.51592 0.25857 0.52004 0.28503 0.51353 0.26448 0.51437 0.26421 0.51551 0.26954 0.51060 0.22596 0.51665 0.25798 0.51506 0.27681 0.51055 0.27147 0.51185 0.28723 0.51030 0.24461 0.51229 0.25450 0.51485 0.27285 0.51669 0.26927 0.51094 0.25126 0.51083 0.24830 0.50755 0.25835 0.50501 0.27002 0.52017 0.26801 0.52160 0.26391 0.52092 0.25540 2.6221 -0.7554 0.0379 2.7290 -85.6102 -84.8653 -89.1438 1.3228 -1.9255 -1.8391 0.9296 1.6745 -2.6041 1.3228 -1.9255 -1.8391 -2.0185 -10.8068 -2.4783 -1.9882 -3.5551 4.8844 2.9657 2.2717 -3.5073 6.8269 -2936.2284 -935.5757 -626.8666 1.6144 -7.3931 22.8849 -6.9851 3.1007 -16.6389 -639.1288 -596.2628 -251.4199 -21.1742 18.6197 13.4688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,10,7,8,11,13,12,9,6,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3/rA:36OOCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s3;s3;s5;s4;s5;s9;s12;s13;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425036 0.000000 2.504906 2.517853 0.000000 1.486765 2.894548 1.565347 0.000000 1.474818 1.477226 2.971307 2.499698 0.000000 2.846287 1.471694 1.555834 2.495553 2.464453 0.000000 3.859952 3.838833 1.548467 2.552758 4.345776 2.508750 0.000000 3.065735 3.047090 1.546523 2.580673 3.644037 2.539468 2.544392 0.000000 2.409085 2.408572 4.254231 3.782157 1.538531 3.752557 5.733985 4.507057 0.000000 2.392240 4.298183 2.629819 1.530625 3.768289 3.919237 3.209662 3.099711 4.774759 0.000000 2.491781 2.491730 3.774366 3.114929 1.544011 3.084213 4.808553 4.841602 2.550601 4.407540 0.000000 2.921887 2.929182 4.440559 4.218209 2.587896 4.197967 5.988418 4.141909 1.549608 4.953556 3.951881 0.000000 4.276080 4.336836 5.946722 5.648739 3.921410 5.673993 7.494487 5.545673 2.537599 6.243368 5.086520 1.512855 0.000000 5.464451 5.105165 6.830776 6.758667 4.989023 6.442516 8.356054 6.263865 3.644442 7.397556 6.159329 2.552363 1.357429 0.000000 2.128259 3.257812 2.175273 1.114871 2.767165 2.717562 2.698470 3.517360 4.195473 2.166629 2.782280 4.949525 6.354032 7.496247 0.000000 3.828329 2.049161 2.204142 3.476647 3.365413 1.103827 2.830183 2.727074 4.442593 4.786955 4.032955 4.672037 6.086115 6.655190 3.757956 0.000000 3.281519 2.133940 2.198706 2.784087 2.788619 1.112557 2.667844 3.502839 4.211396 4.250805 2.806035 4.965773 6.408015 7.236500 2.535774 1.797932 0.000000 4.674156 4.126374 2.195697 3.517248 4.942808 2.714643 1.106768 2.829971 6.272805 4.245950 5.444364 6.436053 7.929426 8.651091 3.686312 2.585543 2.922179 0.000000 4.279020 4.697673 2.205120 2.889240 5.051815 3.489761 1.104509 2.769424 6.369780 2.983392 5.593705 6.486485 7.957719 8.847973 3.156796 3.813077 3.725722 1.781694 0.000000 4.101699 4.139667 2.213106 2.753193 4.480695 2.800954 1.107498 3.520133 5.978125 3.496733 4.575806 6.490100 7.996649 8.931165 2.427984 3.272324 2.497923 1.787960 1.789453 0.000000 2.714642 2.733430 2.194474 2.805896 3.203341 2.802752 3.508974 1.102761 3.732609 3.357224 4.612375 3.129573 4.480155 5.185424 3.830339 3.061749 3.849184 3.836612 3.791136 4.375100 0.000000 3.540934 4.063609 2.204676 2.887342 4.433967 3.514373 2.796499 1.104736 5.257933 2.829490 5.596591 4.799236 6.120432 6.875623 3.859857 3.753296 4.365008 3.193149 2.564939 3.804755 1.792408 0.000000 4.029913 3.403074 2.190756 3.538557 4.340202 2.765365 2.800007 1.106502 5.158532 4.146606 5.501026 4.717145 6.067838 6.592638 4.347792 2.491188 3.746106 2.633552 3.109123 3.835446 1.788741 1.784676 0.000000 3.366806 2.643890 4.906107 4.618373 2.153912 4.076817 6.326862 5.218471 1.105620 5.755829 2.752809 2.186177 2.812963 3.629506 4.897465 4.618656 4.426643 6.744767 7.081361 6.509347 4.476065 6.082383 5.710321 0.000000 2.648287 3.365556 4.904042 4.098229 2.150326 4.582230 6.338012 5.233349 1.107129 4.875126 2.742840 2.189559 2.753871 4.005904 4.413874 5.390023 4.913917 7.005217 6.885982 6.490883 4.476141 5.844368 6.010222 1.785347 0.000000 2.632711 4.479581 2.925132 2.182117 4.046269 4.262833 3.687593 2.808672 4.792262 1.102890 4.988528 4.623292 5.824500 6.907471 3.092764 5.002473 4.830462 4.588478 3.365996 4.232910 2.892121 2.326537 3.871235 5.828770 4.935499 0.000000 2.616458 4.848613 3.563333 2.166571 4.002288 4.660390 4.158990 4.117115 4.874151 1.103614 4.422687 5.206933 6.362187 7.611567 2.473091 5.626471 4.858060 5.233057 3.964978 4.245536 4.211355 3.880993 5.189799 5.879617 4.723337 1.783475 0.000000 3.380372 4.994761 2.898719 2.187228 4.647738 4.315539 2.909351 3.432141 5.781309 1.104083 5.150346 5.965903 7.293478 8.408203 2.536480 5.083240 4.537584 3.946830 2.381268 3.133709 3.975446 2.977270 4.338662 6.715248 5.930125 1.795637 1.789736 0.000000 2.813743 2.799217 3.452443 2.873236 2.218229 2.829927 4.173399 4.772262 3.526386 4.203513 1.103121 4.794929 6.047763 7.109525 2.213422 3.803075 2.220307 4.822749 4.988270 3.741541 4.797287 5.480134 5.390216 3.768803 3.768278 4.960517 4.291651 4.741063 0.000000 2.726147 3.438630 4.491339 3.490704 2.177359 4.061801 5.512062 5.513248 2.797442 4.505268 1.103557 4.243258 5.196802 6.378082 3.111142 5.063768 3.797595 6.271759 6.166936 5.231152 5.221283 6.135438 6.296655 3.114818 2.530046 5.110364 4.246934 5.305574 1.785436 0.000000 3.437050 2.738010 4.513012 4.106531 2.176863 3.494853 5.522354 5.517374 2.780748 5.465501 1.103473 4.234944 5.216228 6.135521 3.783338 4.245726 3.154409 6.001948 6.409175 5.276770 5.235038 6.383104 6.029079 2.523036 3.078335 5.996120 5.520895 6.193152 1.785265 1.795852 0.000000 3.329986 2.591543 4.199024 4.376952 2.845272 3.802587 5.702645 3.737926 2.179829 5.246125 4.267940 1.104271 2.163510 2.689024 5.143816 4.032409 4.688978 5.970495 6.266222 6.297966 2.742424 4.527055 4.077981 2.511921 3.096455 4.893508 5.700644 6.154430 4.989719 4.799955 4.441346 0.000000 2.504240 3.245551 4.085046 3.717841 2.771584 4.244176 5.605079 3.647447 2.161104 4.160698 4.206635 1.108213 2.157840 3.249358 4.589288 4.806405 5.061300 6.156022 5.933515 6.172824 2.631751 4.093249 4.386814 3.080987 2.532387 3.685933 4.413513 5.184414 4.919776 4.401163 4.738769 1.783550 0.000000 4.494239 4.998664 6.492572 5.939148 4.279248 6.319048 8.030738 6.201949 2.851588 6.389312 5.268258 2.226023 1.103055 2.121650 6.578953 6.865320 6.960541 8.580263 8.438905 8.457103 5.164478 6.679604 6.851221 3.212550 2.615289 6.003214 6.319521 7.479069 6.273508 5.143851 5.457917 3.126231 2.589720 0.000000 6.412000 6.161807 7.898410 7.751913 5.956695 7.520715 9.429849 7.319805 4.531356 8.321281 7.040784 3.548912 2.147746 1.096222 8.474507 7.743529 8.287987 9.742443 9.899752 9.994216 6.231163 7.883390 7.658661 4.455509 4.717217 7.804948 8.457853 9.353725 8.035987 7.159972 6.975104 3.782053 4.169319 2.466598 0.000000 5.687242 4.921781 6.664001 6.844760 5.127341 6.184276 8.135355 5.998832 3.971706 7.580352 6.360294 2.821959 2.144228 1.097424 7.608286 6.217881 7.037160 8.293697 8.667819 8.771323 4.964297 6.680008 6.148136 3.859955 4.579107 7.079139 7.940724 8.522979 7.229686 6.754079 6.277681 2.501715 3.561055 3.110477 1.868676 0.000000 1.0803041 0.3948861 0.3762960 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7787 LenP2D= 25858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.17D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.682014756530 -619.804457400024 -0.122442643494 -620.046571129021 -0.242113728996 -620.049068477593 -0.002497348572 -620.053383233080 -0.004314755487 -620.053517204371 -0.000133971291 -620.053527115273 -0.000009910902 -620.053530522566 -0.000003407293 -620.053658045393 -0.000127522826 -620.053658368967 -0.000000323574 -620.053658322415 0.000000046552 -620.053658408883 -0.000000086469 -620.053658411456 -0.000000002573 -620.053658411586 -0.000000000130 -620.053658411609 -0.000000000023 -620.053658411626 -0.000000000017 -620.053658412 16 6.175075315837e+02 -3.471680408631e+03 1.220512135891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03161127e+00 -2.97189746e-01 1.48957577e-02 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 8 8 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 -0.010784439 0.004310666 0.022747954 -0.020236592 0.003423178 -0.019259627 0.008687045 -0.004050581 -0.004365795 0.001197828 0.001457013 0.000437310 -0.009602866 -0.010189680 0.000579235 0.001698150 0.004154509 -0.003245748 0.001608175 0.002469000 0.000202021 -0.009275252 0.000526353 0.003895228 0.000450684 -0.005774996 -0.000228187 0.003199845 0.001965071 0.004640045 -0.000315335 -0.007324503 0.000069750 0.008560048 0.007304619 -0.001444509 0.014945283 -0.008950883 0.004231690 -0.018979813 0.012145147 -0.006975466 0.005945004 0.003095148 -0.001592483 0.007678504 0.000723020 0.000398874 0.008673197 -0.002712834 -0.000641789 0.000375845 0.002520986 -0.006325329 0.002422391 0.003363128 0.004102174 0.002795154 -0.007895791 0.000023124 -0.001431190 0.000989013 0.000070232 0.003796399 0.003633997 0.004617807 0.002359891 0.001910136 -0.007320325 0.001751557 0.000547921 0.000129703 0.001353932 0.000158263 0.000221067 -0.001724331 0.001651633 -0.002506715 0.000494688 -0.003998508 0.002358293 0.006669731 0.001758030 0.000675015 0.006395468 -0.000393187 -0.001054924 -0.002063884 -0.000902576 0.004814079 -0.003271675 -0.001068332 -0.003847215 -0.003924372 -0.001898414 0.003186694 -0.001029953 -0.004395445 -0.000237996 -0.005424132 -0.002361239 0.004715141 -0.012408975 -0.001543065 0.005410828 0.009413991 0.005353200 -0.008480157 0.022747954 0.006196872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.063835570618 -620.063849796948 -0.000014226330 -620.063849763036 0.000000033912 -620.063849839883 -0.000000076847 -620.063849842963 -0.000000003080 -620.063849843378 -0.000000000415 -620.063849843407 -0.000000000029 -620.063849843418 -0.000000000011 -620.063849843 8 6.168126668314e+02 -3.440042280145e+03 1.205151561005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 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 -18.758715 -18.757260 -9.996076 -9.950077 -9.940188 -9.916633 -9.893769 -9.892132 -9.888834 -9.887785 -9.884388 -9.880431 -9.879323 -9.877323 -0.960155 -0.897217 -0.756819 -0.715530 -0.686162 -0.664621 -0.641658 -0.618716 -0.613925 -0.567922 -0.562569 -0.518482 -0.483997 -0.466039 -0.457499 -0.424405 -0.416399 -0.410245 -0.398089 -0.397041 -0.377144 -0.365201 -0.362189 -0.357112 -0.347691 -0.343766 -0.337496 -0.335758 -0.330709 -0.319343 -0.310767 -0.307431 -0.303142 -0.290870 -0.288086 -0.283062 -0.267021 -0.252200 -0.215412 -0.205870 -0.202836 -0.011152 0.058846 0.066682 0.068885 0.086928 0.102615 0.107083 0.111577 0.117067 0.119590 0.123604 0.131336 0.136542 0.138506 0.143585 0.149697 0.153679 0.158111 0.164161 0.166230 0.170025 0.172382 0.180008 0.186231 0.189468 0.193682 0.206817 0.209988 0.213342 0.217289 0.224618 0.229174 0.232973 0.240464 0.246006 0.255257 0.266110 0.275070 0.284311 0.305917 0.308754 0.309317 0.313057 0.318645 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3.018021 3.012245 3.016528 2.884209 3.132528 2.913297 2.887038 2.957319 2.949081 2.782277 2.690641 2.662616 2.685479 2.638880 2.704034 2.724396 2.712121 2.843031 2.812306 2.625482 2.700850 2.653701 2.786057 2.722962 2.742439 2.808673 2.948343 2.884352 3.000908 2.861094 2.887789 2.909294 3.077752 3.022772 5.348605 5.438366 57.402445 57.409551 57.412339 57.406008 57.400034 57.387540 57.397556 57.393183 57.394029 57.383860 57.394239 57.383374 105.841098 105.844548 6.168126668314D+02 PT2011.400S 2018-01-30T10:22:28.000+01:00 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 O O 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 -0.278611 -0.252746 0.341845 -0.020282 0.388866 -0.420529 -0.769188 -0.763384 -0.465677 -0.782911 -0.760077 -0.444135 -0.030017 -0.626979 0.196801 0.225514 0.194930 0.221989 0.221419 0.214950 0.263436 0.225372 0.208127 0.217976 0.200925 0.245094 0.233211 0.212306 0.214039 0.237797 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85930 0.94040 0.94625 1.00170 1.26648 1.14029 0.22982 0.42311 0.35527 1.13239 0.85931 0.94276 0.92948 1.02881 1.28099 1.10049 0.26329 0.42802 0.29955 1.17438 0.81404 0.72813 0.46023 0.85764 0.85816 0.85539 -0.03342 -0.04365 0.00726 1.17449 0.81394 0.74066 0.57359 0.70416 0.92116 0.90079 0.00710 0.10852 0.05694 1.17466 0.81382 0.76619 0.43307 0.89759 0.83945 0.68215 -0.00753 0.02093 0.00407 1.17443 0.81402 0.74087 0.64692 0.71910 0.93553 0.92450 0.07247 0.17961 0.18798 1.17425 0.81428 0.72236 0.72027 0.86688 0.91944 0.92040 0.13967 0.23678 0.23993 1.17423 0.81425 0.72144 0.72133 0.93066 0.86321 0.91730 0.23028 0.14756 0.21879 1.17429 0.81409 0.72686 0.64766 0.85259 0.88281 0.93122 0.08151 0.11472 0.22697 1.17421 0.81427 0.72411 0.71015 0.92156 0.92067 0.88072 0.22824 0.22453 0.17155 1.17421 0.81428 0.72545 0.68990 0.92462 0.86757 0.93327 0.22169 0.14099 0.23818 1.17425 0.81420 0.72492 0.65584 0.87470 0.86559 0.94025 0.07875 0.12455 0.19844 1.17452 0.81411 0.76190 0.45022 0.89887 0.78168 0.87911 -0.00830 0.17939 0.10302 1.17446 0.81428 0.75368 0.58750 0.92562 0.79781 0.88527 0.19679 0.25783 0.21165 0.51780 0.29952 0.51593 0.25796 0.51541 0.29977 0.50944 0.27316 0.51073 0.26594 0.51036 0.27992 0.50919 0.23002 0.51212 0.27367 0.51045 0.28801 0.51116 0.26678 0.51147 0.28571 0.50983 0.25144 0.50892 0.25797 0.51042 0.27644 0.51276 0.27481 0.50786 0.25933 0.50800 0.25619 0.51104 0.26230 0.50730 0.27118 0.51590 0.27705 0.51353 0.27576 0.51293 0.26797 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 O O 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 -0.295012 -0.265100 0.321833 -0.001351 0.375601 -0.395438 -0.754258 -0.739055 -0.452702 -0.770011 -0.730163 -0.451476 -0.034531 -0.604896 0.182677 0.226112 0.184819 0.217400 0.223327 0.209712 0.260786 0.214209 0.201541 0.222060 0.202824 0.238738 0.233117 0.213142 0.212431 0.232810 0.235812 0.226661 0.221512 0.207050 0.210712 0.219105 0.00000 1.06142624e+00 -3.37876069e-01 2.93041311e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6979 -0.8588 0.0745 2.8322 -84.6134 -86.1724 -88.7715 1.5697 -1.9357 -1.6117 1.9057 0.3467 -2.2524 1.5697 -1.9357 -1.6117 1.5276 -16.4086 -2.2626 3.0368 -4.1881 4.1364 0.6778 1.8863 -2.7240 6.0009 -3137.3298 -900.7814 -648.0563 -18.5236 -13.4061 15.9922 -2.5578 -9.9538 -18.1302 -692.4791 -618.8379 -247.4545 -20.6661 12.8472 3.5593 0 -620.0638498 5.147E-9 1.561E-5 1.4168512,0.2577748,-1.674626,1.1670477,-1.4391223,-1.1982781 C01 [X(C12H22O2)] 1.0614262 -0.3378761 0.0293041 @ -0.000016884 0.000030173 0.000025219 0.000002266 0.000034749 -0.000042705 -0.000018645 -0.000008400 0.000011610 0.000039253 0.000016963 -0.000029199 -0.000038269 -0.000070739 0.000031721 0.000026750 -0.000001444 0.000010025 0.000007581 0.000004141 -0.000012447 -0.000005253 0.000017144 0.000007237 0.000017913 -0.000000099 -0.000012886 0.000002934 -0.000012929 0.000015203 0.000026325 -0.000013476 -0.000015377 -0.000011819 -0.000000420 0.000003048 0.000015649 -0.000014409 0.000009452 -0.000030331 0.000018141 -0.000035394 -0.000010435 0.000002659 -0.000000136 -0.000010743 0.000000623 -0.000001319 -0.000006685 0.000005110 -0.000003299 -0.000004599 0.000001101 0.000001714 -0.000002274 0.000000679 -0.000006863 -0.000001831 0.000011026 -0.000001413 0.000005253 -0.000005739 -0.000003589 -0.000000541 -0.000006093 -0.000002885 -0.000003864 -0.000000019 0.000006912 -0.000007077 -0.000005968 -0.000000057 0.000001678 0.000002561 -0.000003164 -0.000003832 -0.000004562 -0.000007183 0.000012607 0.000004872 -0.000005517 -0.000003099 0.000007745 -0.000005097 -0.000013901 0.000003607 -0.000003057 0.000000292 0.000010463 -0.000004259 0.000003478 0.000006488 0.000003990 -0.000004182 -0.000003765 0.000006603 0.000004313 0.000000860 0.000009117 -0.000001256 -0.000000499 0.000002175 0.000020639 -0.000016648 0.000025462 0.000008592 -0.000013894 0.000026359 176.12719999999996 AuxInfo=1/0/N:14,10,7,8,11,13,12,9,6,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3/rA:36OOCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s3;s3;s5;s4;s5;s9;s12;s13;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000246125 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,10,7,8,11,13,12,9,6,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3/rA:36OOCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s3;s3;s5;s4;s5;s9;s12;s13;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1752.inp" -scrdir="/scratch/" chk=000246125-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246125 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 16 16 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 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 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 (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| 0.000154 0.000035 0.024335 0.007666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350260e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.0142017284 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:14,10,7,8,11,13,12,9,6,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3/rA:36OOCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s3;s3;s5;s4;s5;s9;s12;s13;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425037 0.000000 2.504907 2.517854 0.000000 1.486765 2.894548 1.565347 0.000000 1.474818 1.477227 2.971308 2.499698 0.000000 2.846288 1.471694 1.555834 2.495553 2.464454 0.000000 3.859952 3.838834 1.548467 2.552758 4.345777 2.508750 0.000000 3.065735 3.047090 1.546522 2.580672 3.644037 2.539468 2.544392 0.000000 2.409085 2.408572 4.254231 3.782158 1.538531 3.752556 5.733985 4.507057 0.000000 2.392240 4.298184 2.629819 1.530626 3.768289 3.919238 3.209662 3.099711 4.774759 0.000000 2.491781 2.491731 3.774366 3.114929 1.544011 3.084213 4.808553 4.841601 2.550601 4.407540 0.000000 2.921887 2.929182 4.440559 4.218210 2.587895 4.197966 5.988419 4.141909 1.549608 4.953555 3.951880 0.000000 4.276080 4.336835 5.946722 5.648740 3.921409 5.673992 7.494487 5.545673 2.537599 6.243368 5.086519 1.512854 0.000000 5.464451 5.105165 6.830777 6.758667 4.989023 6.442515 8.356054 6.263865 3.644441 7.397556 6.159329 2.552363 1.357429 0.000000 2.128260 3.257813 2.175273 1.114871 2.767166 2.717563 2.698469 3.517359 4.195474 2.166629 2.782280 4.949525 6.354032 7.496247 0.000000 3.828330 2.049160 2.204142 3.476646 3.365414 1.103827 2.830183 2.727074 4.442593 4.786954 4.032955 4.672037 6.086115 6.655190 3.757955 0.000000 3.281519 2.133940 2.198706 2.784087 2.788620 1.112558 2.667844 3.502838 4.211396 4.250805 2.806035 4.965773 6.408015 7.236501 2.535774 1.797932 0.000000 4.674156 4.126374 2.195696 3.517248 4.942808 2.714643 1.106768 2.829970 6.272805 4.245951 5.444364 6.436053 7.929425 8.651091 3.686311 2.585542 2.922179 0.000000 4.279020 4.697673 2.205120 2.889240 5.051816 3.489761 1.104509 2.769423 6.369780 2.983393 5.593705 6.486484 7.957718 8.847973 3.156797 3.813077 3.725722 1.781693 0.000000 4.101699 4.139667 2.213105 2.753193 4.480695 2.800955 1.107498 3.520133 5.978125 3.496733 4.575806 6.490100 7.996648 8.931164 2.427984 3.272323 2.497923 1.787960 1.789453 0.000000 2.714643 2.733430 2.194473 2.805896 3.203341 2.802751 3.508974 1.102761 3.732609 3.357224 4.612375 3.129574 4.480155 5.185424 3.830339 3.061748 3.849184 3.836611 3.791135 4.375100 0.000000 3.540934 4.063609 2.204675 2.887342 4.433967 3.514372 2.796499 1.104736 5.257933 2.829490 5.596590 4.799236 6.120431 6.875623 3.859857 3.753295 4.365008 3.193149 2.564939 3.804754 1.792407 0.000000 4.029913 3.403074 2.190756 3.538557 4.340202 2.765365 2.800007 1.106502 5.158532 4.146606 5.501025 4.717144 6.067838 6.592638 4.347791 2.491187 3.746106 2.633552 3.109123 3.835445 1.788740 1.784675 0.000000 3.366806 2.643890 4.906108 4.618373 2.153911 4.076817 6.326862 5.218471 1.105620 5.755829 2.752809 2.186177 2.812962 3.629506 4.897465 4.618657 4.426643 6.744767 7.081361 6.509347 4.476065 6.082382 5.710321 0.000000 2.648287 3.365556 4.904042 4.098229 2.150326 4.582230 6.338012 5.233349 1.107129 4.875126 2.742840 2.189559 2.753871 4.005904 4.413874 5.390023 4.913916 7.005217 6.885982 6.490883 4.476141 5.844368 6.010221 1.785347 0.000000 2.632710 4.479581 2.925132 2.182117 4.046268 4.262832 3.687593 2.808671 4.792262 1.102890 4.988527 4.623291 5.824499 6.907471 3.092764 5.002472 4.830462 4.588477 3.365996 4.232909 2.892121 2.326537 3.871235 5.828770 4.935498 0.000000 2.616458 4.848614 3.563334 2.166571 4.002288 4.660391 4.158990 4.117115 4.874151 1.103614 4.422686 5.206933 6.362187 7.611567 2.473091 5.626471 4.858060 5.233057 3.964978 4.245535 4.211355 3.880993 5.189798 5.879617 4.723337 1.783475 0.000000 3.380372 4.994761 2.898719 2.187227 4.647738 4.315539 2.909350 3.432140 5.781308 1.104083 5.150345 5.965903 7.293478 8.408202 2.536479 5.083239 4.537583 3.946829 2.381268 3.133708 3.975446 2.977270 4.338662 6.715248 5.930125 1.795638 1.789736 0.000000 2.813743 2.799218 3.452443 2.873236 2.218229 2.829928 4.173399 4.772261 3.526386 4.203514 1.103121 4.794929 6.047763 7.109525 2.213423 3.803075 2.220307 4.822749 4.988271 3.741541 4.797287 5.480133 5.390215 3.768803 3.768278 4.960517 4.291652 4.741063 0.000000 2.726147 3.438631 4.491340 3.490704 2.177359 4.061801 5.512062 5.513248 2.797443 4.505268 1.103557 4.243259 5.196802 6.378082 3.111143 5.063768 3.797596 6.271759 6.166936 5.231152 5.221283 6.135438 6.296655 3.114818 2.530046 5.110364 4.246934 5.305574 1.785436 0.000000 3.437050 2.738010 4.513013 4.106531 2.176863 3.494853 5.522354 5.517374 2.780748 5.465502 1.103473 4.234944 5.216227 6.135520 3.783338 4.245726 3.154410 6.001948 6.409176 5.276770 5.235038 6.383103 6.029078 2.523036 3.078335 5.996119 5.520895 6.193152 1.785265 1.795852 0.000000 3.329986 2.591542 4.199024 4.376952 2.845272 3.802587 5.702645 3.737926 2.179829 5.246125 4.267940 1.104271 2.163509 2.689024 5.143816 4.032409 4.688978 5.970494 6.266222 6.297966 2.742424 4.527054 4.077981 2.511921 3.096454 4.893507 5.700643 6.154430 4.989718 4.799955 4.441345 0.000000 2.504240 3.245550 4.085046 3.717841 2.771583 4.244175 5.605079 3.647447 2.161104 4.160698 4.206634 1.108213 2.157840 3.249359 4.589288 4.806404 5.061300 6.156021 5.933515 6.172823 2.631751 4.093249 4.386813 3.080986 2.532386 3.685932 4.413512 5.184413 4.919776 4.401163 4.738768 1.783550 0.000000 4.494239 4.998663 6.492572 5.939148 4.279247 6.319047 8.030737 6.201949 2.851588 6.389312 5.268258 2.226022 1.103055 2.121649 6.578953 6.865319 6.960541 8.580262 8.438904 8.457103 5.164478 6.679604 6.851221 3.212550 2.615289 6.003213 6.319520 7.479069 6.273508 5.143851 5.457917 3.126230 2.589720 0.000000 6.412000 6.161807 7.898410 7.751913 5.956694 7.520714 9.429849 7.319805 4.531356 8.321281 7.040784 3.548913 2.147746 1.096222 8.474507 7.743529 8.287988 9.742443 9.899751 9.994216 6.231163 7.883389 7.658661 4.455509 4.717217 7.804947 8.457853 9.353725 8.035987 7.159972 6.975104 3.782053 4.169319 2.466598 0.000000 5.687242 4.921780 6.664001 6.844760 5.127340 6.184275 8.135356 5.998832 3.971706 7.580352 6.360294 2.821959 2.144228 1.097424 7.608286 6.217881 7.037160 8.293696 8.667819 8.771323 4.964297 6.680007 6.148135 3.859955 4.579107 7.079138 7.940724 8.522978 7.229685 6.754079 6.277680 2.501715 3.561055 3.110476 1.868676 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,10,7,8,11,13,12,9,6,4,3,5,2,1/E:(3,4)/CRV:1.3,6.3/rA:36OOCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s3;s3;s5;s4;s5;s9;s12;s13;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0803042 0.3948861 0.3762960 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= 8256 NPrTT= 40830 LenC2= 7787 LenP2D= 25858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.17D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.710697846999 -619.823792661525 -0.113094814526 -620.054528883647 -0.230736222122 -620.058736432868 -0.004207549221 -620.063543835869 -0.004807403002 -620.063735429664 -0.000191593794 -620.063748573636 -0.000013143973 -620.063752949935 -0.000004376299 -620.063847871061 -0.000094921126 -620.063848195490 -0.000000324429 -620.063848148188 0.000000047302 -620.063848237627 -0.000000089440 -620.063848242311 -0.000000004683 -620.063848242428 -0.000000000117 -620.063848242468 -0.000000000040 -620.063848242466 0.000000000002 -620.063848242 16 6.168126741130e+02 -3.440042289382e+03 1.205151565298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024856. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.49D+02 4.30D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 2.03D+01 1.18D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 5.77D-02 2.95D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.10D-05 4.31D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 4.50D-10 2.27D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 1.53D-14 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.277 -3.141 123.089 -4.447 5.896 120.678 234.539 -10.749 192.949 -14.310 15.673 209.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2157.700S 2018-01-30T10:31:35.000+01:00 -18.75872 -18.75726 -9.99607 -9.95008 -9.94019 -9.91663 -9.89377 -9.89213 -9.88883 -9.88778 -9.88439 -9.88043 -9.87932 -9.87733 -0.96016 -0.89722 -0.75682 -0.71553 -0.68616 -0.66462 -0.64166 -0.61872 -0.61393 -0.56792 -0.56257 -0.51848 -0.48400 -0.46604 -0.45750 -0.42441 -0.41640 -0.41024 -0.39809 -0.39704 -0.37714 -0.36520 -0.36219 -0.35711 -0.34769 -0.34377 -0.33750 -0.33576 -0.33071 -0.31934 -0.31077 -0.30743 -0.30314 -0.29087 -0.28809 -0.28306 -0.26702 -0.25220 -0.21541 -0.20587 -0.20284 -0.01115 0.05884 0.06668 0.06889 0.08693 0.10261 0.10708 0.11158 0.11707 0.11959 0.12361 0.13134 0.13654 0.13851 0.14358 0.14970 0.15368 0.15811 0.16416 0.16623 0.17002 0.17238 0.18001 0.18623 0.18947 0.19368 0.20682 0.20999 0.21334 0.21729 0.22462 0.22918 0.23297 0.24047 0.24601 0.25526 0.26611 0.27507 0.28431 0.30592 0.30875 0.30932 0.31306 0.31865 0.33398 0.33710 0.35246 0.36005 0.36887 0.37397 0.38167 0.38816 0.39615 0.39966 0.40950 0.41213 0.42632 0.43715 0.44468 0.45698 0.47226 0.49310 0.49912 0.50976 0.52308 0.53310 0.54592 0.57263 0.59579 0.60367 0.62284 0.68722 0.69303 0.76106 0.82451 0.83951 0.85211 0.85994 0.88904 0.90747 0.92065 0.94747 0.96135 0.97238 0.97922 0.99228 1.00185 1.02536 1.03629 1.05808 1.06518 1.08237 1.09655 1.10521 1.11665 1.12968 1.14437 1.16364 1.17022 1.17526 1.18534 1.19151 1.22085 1.23714 1.27804 1.30040 1.31171 1.31879 1.33259 1.34848 1.37050 1.43537 1.51194 1.78904 1.86351 22.41112 22.46036 22.53149 22.58781 22.61770 22.62142 22.63718 22.66268 22.66784 22.68745 22.69896 22.70776 41.57464 41.60743 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 O O 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 -0.295011 -0.265108 0.321748 -0.001328 0.375685 -0.395390 -0.754247 -0.739066 -0.452758 -0.770012 -0.730167 -0.451413 -0.034540 -0.604883 0.182669 0.226100 0.184814 0.217398 0.223326 0.209707 0.260803 0.214223 0.201552 0.222059 0.202816 0.238737 0.233114 0.213140 0.212423 0.232808 0.235808 0.226646 0.221495 0.207041 0.210712 0.219098 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 O O C C C C C C C C C C C C -0.295011 -0.265108 0.321748 0.181341 0.375685 0.015525 -0.103816 -0.062488 -0.027882 -0.085021 -0.049128 -0.003272 0.172500 -0.175073 0.00000 -1.05865992e+00 3.45675391e-01 3.71405442e-02 1.62277379e+02 -3.14140093e+00 1.23089116e+02 -4.44672026e+00 5.89602597e+00 1.20677826e+02 -26.0696 -16.1987 -9.0989 -0.0003 0.0002 0.0006 42.4996 47.7084 70.8912 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8614 47.7014 70.8413 100.7187 110.2914 141.6419 163.0327 182.0846 195.3510 214.1645 234.6125 252.7414 258.2972 266.3024 281.5336 311.7973 326.6509 351.3378 402.0366 419.4792 437.8565 446.4212 489.9729 526.2039 542.9526 622.6711 664.0952 708.7567 722.5806 746.3037 813.8489 856.7832 896.8438 912.8532 915.5501 924.2478 936.1653 937.1407 967.3459 973.0338 992.2685 1003.0214 1005.3174 1037.0821 1041.7849 1052.1870 1083.9792 1101.7014 1128.1279 1157.9219 1176.1346 1201.1136 1210.6527 1223.8430 1240.2564 1259.8436 1281.1852 1285.2828 1294.8994 1318.6421 1339.2875 1346.7688 1352.8041 1373.6986 1376.6184 1385.5434 1394.8559 1423.4112 1442.5923 1451.9479 1461.6029 1463.0724 1465.4823 1469.8867 1472.9584 1477.7949 1482.9679 1484.9441 1490.7331 1656.6889 2914.6406 2944.7487 2967.5888 2984.2175 2985.8581 2996.0181 2998.0831 3000.9225 3047.5279 3054.6347 3060.5123 3060.8312 3070.0248 3074.7475 3076.6619 3088.0537 3093.6241 3094.1648 3100.5287 3100.9591 3101.8913 3191.3152 3.3760 2.9216 2.3127 2.6609 2.3145 1.6229 1.0827 1.5385 1.4671 1.1143 2.3759 1.9897 2.4862 2.1622 2.3769 2.8933 3.1909 2.3287 2.0309 2.5205 2.7167 3.2331 3.0442 3.1676 4.0137 1.7543 2.9360 3.2082 2.7944 2.3449 1.5974 2.2132 3.3195 1.8782 1.7024 1.9291 1.3321 1.3995 1.5685 1.5464 2.4828 1.7800 1.1924 1.6557 1.8702 2.2099 1.9678 3.3442 2.6175 2.1136 2.4734 1.5509 1.4866 2.5885 2.4038 1.4343 1.2952 1.5456 1.2172 1.3313 1.4078 1.5322 1.4397 1.2185 1.2177 1.2707 1.2029 1.1843 1.0853 1.0743 1.0493 1.0547 1.0510 1.0542 1.0939 1.0614 1.0536 1.0544 1.0569 4.7742 1.0831 1.0658 1.0367 1.0389 1.0592 1.0451 1.0358 1.0505 1.0946 1.0981 1.0967 1.0889 1.0986 1.0980 1.0936 1.0744 1.0989 1.0990 1.0989 1.1001 1.0993 1.1145 0.0035 0.0039 0.0068 0.0159 0.0166 0.0192 0.0170 0.0301 0.0330 0.0301 0.0771 0.0749 0.0977 0.0903 0.1110 0.1657 0.2006 0.1694 0.1934 0.2613 0.3069 0.3796 0.4306 0.5168 0.6971 0.4007 0.7629 0.9495 0.8596 0.7695 0.6234 0.9572 1.5731 0.9221 0.8408 0.9709 0.6878 0.7241 0.8647 0.8626 1.4403 1.0551 0.7100 1.0492 1.1959 1.4415 1.3623 2.3915 1.9627 1.6697 2.0159 1.3183 1.2838 2.2843 2.1785 1.3413 1.2526 1.5043 1.2025 1.3639 1.4877 1.6374 1.5523 1.3548 1.3596 1.4373 1.3790 1.4137 1.3307 1.3344 1.3207 1.3302 1.3299 1.3420 1.3984 1.3658 1.3652 1.3699 1.3838 7.7202 5.4213 5.4455 5.3789 5.4511 5.5637 5.5269 5.4857 5.5740 5.9895 6.0370 6.0522 6.0106 6.1005 6.1162 6.0989 6.0362 6.1963 6.1994 6.2239 6.2328 6.2321 6.6876 0.1788 0.1826 0.2161 0.2051 0.8559 0.8858 0.0513 1.2777 0.5363 0.0912 2.2673 1.3802 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