Gaussian 09 GINC-KIMIK2032 CBGUSER 000280716 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:9,10,11,13,5,6,7,8,3,12,4,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,12.2/rA:34ON2CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s4;s4;s4;s2s7s8;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21982.inp" -scrdir="/scratch/" chk=000280716.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 000280716 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 2 13 12 4 5 6 14 9 10 11 7 15 16 8 17 18 12 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.3987 1.4593 1.3017 1.5641 1.5425 1.5424 1.118 1.5435 1.5387 1.5434 1.5343 1.1066 1.1077 1.5339 1.1078 1.1065 1.511 1.1098 1.1105 1.5075 1.111 1.1092 1.095 1.0948 1.0942 1.0948 1.0948 1.0948 1.0942 1.0948 1.095 1.0932 1.0932 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 7 7 15 3 3 3 8 8 17 5 5 5 12 12 19 6 6 6 12 12 21 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 2 2 7 1 1 1 32 32 33 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 13 13 13 13 13 13 13 12 5 6 14 6 14 14 9 10 11 10 11 11 7 15 16 15 16 16 8 17 18 17 18 18 12 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 8 8 32 33 34 33 34 34 108.0751 113.3363 112.3787 112.3946 107.0251 108.7918 108.0384 108.0216 109.377 111.6365 109.3864 109.1567 108.0586 109.1538 111.438 110.3995 109.9116 109.3253 109.5218 106.0993 111.5388 109.8748 110.381 109.4536 109.3556 106.0851 110.921 110.5252 109.8893 108.4967 111.1004 105.7804 111.3958 109.8249 110.5225 110.3627 108.8815 105.6968 111.7415 111.1668 111.618 107.1351 107.6098 107.3295 111.6258 111.6435 111.2905 107.4274 107.3099 107.3032 111.6212 111.1696 111.7431 107.3319 107.6059 107.1285 116.8815 126.8003 116.3107 110.3966 110.3769 101.3453 110.8803 111.7448 111.7392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 2 1 1 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 19 19 20 20 6 6 21 21 22 22 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 13 13 13 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 32 33 34 7 8 9 10 11 9 10 11 9 10 11 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 19 20 12 19 20 12 19 20 12 21 22 12 21 22 12 21 22 2 8 2 8 2 8 2 7 2 7 2 7 178.8466 61.2344 -61.7051 179.7722 178.9165 -0.043 -59.4629 61.4498 -177.6346 177.4138 -61.6734 59.2421 58.9812 179.8939 -59.1905 175.6387 53.9474 -62.7563 -59.2398 179.0689 62.3653 57.793 -63.8983 179.3981 -176.2804 62.1588 -54.4946 58.6074 -62.9535 -179.6068 -58.4361 -179.997 63.3497 63.2481 -177.1118 -57.308 -59.1601 60.48 -179.7162 -177.7543 -58.1141 61.6897 59.9279 -60.3322 179.7961 -179.0311 60.7088 -59.1629 -61.1231 178.6168 58.7451 57.0753 176.8862 -63.4791 -61.9164 57.8945 177.5292 179.4877 -60.7015 58.9332 53.7609 -66.6226 177.0019 176.0733 55.6897 -60.6857 -68.0702 171.5463 55.1709 -52.7665 -175.3491 68.4173 69.0382 -53.5443 -169.7779 -175.1434 62.274 -53.9596 132.036 -48.8935 -106.3834 72.6871 9.4949 -171.4346 -132.5635 48.4719 -10.2906 170.7448 105.2997 -73.6649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6762 LenP2D= 22737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.78D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00249 0.00263 0.00305 0.00381 0.00526 0.00561 0.00905 0.01097 0.01340 0.02155 0.02518 0.03634 0.03859 0.04132 0.04367 0.04453 0.04863 0.04881 0.04973 0.05122 0.05310 0.05311 0.05419 0.05502 0.05508 0.05521 0.05613 0.05809 0.06044 0.06314 0.07888 0.08196 0.08334 0.08785 0.09167 0.09294 0.09948 0.10112 0.10572 0.12247 0.14291 0.14680 0.14801 0.15764 0.15942 0.15981 0.16000 0.16000 0.16000 0.16000 0.16007 0.16033 0.16100 0.16258 0.16339 0.17608 0.18167 0.21538 0.21987 0.25140 0.26492 0.27099 0.27812 0.27926 0.28387 0.28676 0.28730 0.28913 0.30189 0.31063 0.31081 0.31876 0.32512 0.32564 0.32638 0.32685 0.32844 0.32949 0.33076 0.33321 0.34031 0.34230 0.34261 0.34262 0.34266 0.34308 0.34325 0.34377 0.34434 0.34449 0.34546 0.34823 0.37208 0.44873 0.68669 RFO step: Lambda=-1.44658205D-07. 1 2 3 0.00202844 0.00000192 0.00000000 0.00000104 0.00000049 0.00000049 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 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 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 2.79848 2.77367 2.48424 2.98500 2.93598 2.93571 2.10823 2.93921 2.93517 2.93947 2.93435 2.08818 2.09399 2.93795 2.09363 2.08821 2.86705 2.09927 2.08684 2.86296 2.08291 2.09856 2.08751 2.09055 2.09250 2.08841 2.08881 2.09096 2.09236 2.09069 2.08743 2.08883 2.08911 2.08407 1.86981 1.94397 1.98925 1.98623 1.84393 1.89822 1.86781 1.87021 1.91400 1.95768 1.91457 1.89956 1.87702 1.89917 1.95009 1.93431 1.91434 1.89251 1.90002 1.87049 1.96467 1.91106 1.93360 1.89553 1.88780 1.86827 1.94002 1.89527 1.94202 1.89607 1.91365 1.87499 1.93708 1.93744 1.89998 1.92365 1.88974 1.87407 1.95693 1.92392 1.93955 1.87370 1.88570 1.88112 1.94982 1.95017 1.92181 1.88645 1.87655 1.87595 1.93983 1.92332 1.95813 1.88081 1.88610 1.87265 2.02759 2.22262 2.03282 1.93709 1.93890 1.83135 1.90889 1.92332 1.92338 3.12800 1.06207 -1.06581 3.13921 3.13631 -0.02498 -1.00681 1.10594 -3.06457 3.08578 -1.08465 1.02802 1.03884 -3.13159 -1.01892 3.03854 0.92578 -1.13607 -1.00825 -3.12102 1.10032 1.00673 -1.10603 3.11531 -3.04572 1.12722 -0.92944 0.99937 -1.11087 3.11565 -1.01406 -3.12430 1.10222 1.18867 -3.00816 -0.92376 -0.95881 1.12754 -3.07123 -3.01351 -0.92716 1.15725 1.06276 -1.05315 -3.13653 -3.09937 1.06790 -1.01548 -1.05876 3.10852 1.02514 0.93108 3.01488 -1.18290 -1.14956 0.93424 3.01965 3.07868 -1.12070 0.96470 0.93516 -1.14966 3.07338 3.07202 0.98720 -1.07294 -1.18173 3.01663 0.95649 -0.90884 -3.05457 1.16939 1.21027 -0.93546 -2.99468 -3.05105 1.08641 -0.97282 2.26067 -0.86343 -1.93817 1.22091 0.10614 -3.01796 -2.27618 0.84567 -0.12251 2.99934 1.92263 -1.23871 -0.00007 0.00000 0.00002 -0.00007 -0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00005 -0.00010 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 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0.00003 0.00004 -0.00003 0.00002 -0.00010 0.00011 0.00006 0.00006 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00015 0.00010 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00017 -0.00008 0.00006 0.00005 -0.00009 -0.00013 0.00001 0.00009 -0.00004 -0.00004 0.00009 -0.00011 -0.00013 0.00019 -0.00006 0.00005 0.00006 -0.00011 -0.00007 -0.00002 0.00006 0.00007 0.00007 -0.00012 0.00002 0.00001 0.00007 -0.00004 -0.00003 -0.00003 0.00004 0.00005 0.00002 -0.00007 -0.00001 -0.00003 0.00005 0.00002 0.00004 -0.00004 -0.00004 -0.00004 0.00013 0.00015 -0.00028 0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00043 0.00017 0.00013 0.00015 -0.00009 -0.00028 0.00010 0.00012 0.00013 0.00011 0.00013 0.00014 0.00010 0.00012 0.00013 0.00039 0.00026 0.00043 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0.00012 -0.00004 -0.00004 0.00000 0.00184 0.00072 0.00080 0.00076 -0.00015 -0.00084 0.00071 0.00074 0.00066 0.00021 0.00024 0.00016 0.00049 0.00052 0.00044 0.00046 0.00041 0.00036 0.00082 0.00076 0.00071 0.00068 0.00063 0.00058 0.00003 0.00023 -0.00001 -0.00029 -0.00009 -0.00033 -0.00021 -0.00001 -0.00025 -0.00022 -0.00018 -0.00017 -0.00024 -0.00020 -0.00019 -0.00041 -0.00037 -0.00036 0.00023 0.00026 0.00026 0.00016 0.00019 0.00019 0.00044 0.00047 0.00047 0.00089 0.00088 0.00095 0.00103 0.00102 0.00108 0.00083 0.00082 0.00089 0.00030 0.00038 0.00009 0.00028 0.00036 0.00008 0.00030 0.00038 0.00010 -0.00147 -0.00161 -0.00203 -0.00161 -0.00175 -0.00216 -0.00140 -0.00154 -0.00196 -0.00291 -0.00231 -0.00300 -0.00239 -0.00255 -0.00195 0.00363 0.00294 0.00361 0.00293 0.00426 0.00357 2.79834 2.77368 2.48418 2.98500 2.93594 2.93572 2.10819 2.93925 2.93511 2.93950 2.93441 2.08821 2.09401 2.93807 2.09362 2.08826 2.86705 2.09926 2.08682 2.86303 2.08286 2.09856 2.08759 2.09064 2.09257 2.08845 2.08887 2.09105 2.09243 2.09078 2.08749 2.08891 2.08917 2.08409 1.86969 1.94383 1.98925 1.98630 1.84381 1.89854 1.86769 1.87001 1.91388 1.95772 1.91437 1.89962 1.87721 1.89920 1.95021 1.93422 1.91436 1.89254 1.89987 1.87056 1.96436 1.91114 1.93364 1.89550 1.88791 1.86841 1.93956 1.89537 1.94190 1.89619 1.91381 1.87523 1.93646 1.93756 1.89979 1.92403 1.88968 1.87444 1.95698 1.92391 1.93950 1.87372 1.88565 1.88116 1.94975 1.95018 1.92183 1.88646 1.87660 1.87593 1.93976 1.92335 1.95821 1.88081 1.88605 1.87264 2.02793 2.22291 2.03217 1.93712 1.93883 1.83147 1.90885 1.92328 1.92338 3.12984 1.06279 -1.06501 3.13998 3.13616 -0.02582 -1.00610 1.10668 -3.06391 3.08599 -1.08441 1.02818 1.03933 -3.13107 -1.01848 3.03900 0.92619 -1.13571 -1.00744 -3.12025 1.10104 1.00742 -1.10540 3.11589 -3.04569 1.12745 -0.92945 0.99908 -1.11096 3.11532 -1.01427 -3.12431 1.10197 1.18845 -3.00834 -0.92392 -0.95905 1.12735 -3.07142 -3.01392 -0.92753 1.15689 1.06299 -1.05289 -3.13627 -3.09922 1.06809 -1.01528 -1.05832 3.10898 1.02561 0.93197 3.01576 -1.18195 -1.14853 0.93526 3.02073 3.07951 -1.11988 0.96558 0.93546 -1.14928 3.07348 3.07231 0.98756 -1.07287 -1.18143 3.01701 0.95659 -0.91031 -3.05619 1.16736 1.20866 -0.93721 -2.99685 -3.05245 1.08487 -0.97478 2.25776 -0.86574 -1.94116 1.21852 0.10359 -3.01991 -2.27255 0.84861 -0.11890 3.00227 1.92689 -1.23513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000018 0.009111 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.105933e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 2 13 12 4 5 6 14 9 10 11 7 15 16 8 17 18 12 19 20 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4809 1.4678 1.3146 1.5796 1.5537 1.5535 1.1156 1.5554 1.5532 1.5555 1.5528 1.105 1.1081 1.5547 1.1079 1.105 1.5172 1.1109 1.1043 1.515 1.1022 1.1105 1.1047 1.1063 1.1073 1.1051 1.1053 1.1065 1.1072 1.1063 1.1046 1.1054 1.1055 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 7 7 15 3 3 3 8 8 17 5 5 5 12 12 19 6 6 6 12 12 21 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 2 2 7 1 1 1 32 32 33 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 13 13 13 13 13 13 13 12 5 6 14 6 14 14 9 10 11 10 11 11 7 15 16 15 16 16 8 17 18 17 18 18 12 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 8 8 32 33 34 33 34 34 107.1323 111.381 113.9756 113.8024 105.6495 108.7603 107.0174 107.1551 109.6639 112.1668 109.697 108.8366 107.5451 108.8146 111.7322 110.8277 109.6834 108.433 108.8629 107.1711 112.5671 109.4958 110.7872 108.606 108.1628 107.044 111.1552 108.5908 111.2698 108.6368 109.6441 107.4291 110.9866 111.0072 108.8608 110.2168 108.2739 107.3761 112.1239 110.2328 111.1278 107.355 108.0425 107.7801 111.7163 111.7363 110.1116 108.0855 107.5181 107.484 111.1439 110.1979 112.1926 107.7623 108.0656 107.2951 116.1726 127.3466 116.472 110.9868 111.0905 104.9288 109.3715 110.1979 110.2017 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 2 2 2 1 1 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 19 19 20 20 6 6 21 21 22 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 2 13 13 13 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 32 33 34 7 8 9 10 11 9 10 11 9 10 11 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 19 20 12 19 20 12 19 20 12 21 22 12 21 22 12 21 22 2 8 2 8 2 8 2 7 2 7 2 179.2214 60.8519 -61.0665 179.8636 179.6971 -1.4313 -57.6861 63.3659 -175.5872 176.8024 -62.1456 58.9013 59.5211 -179.427 -58.38 174.0955 53.0432 -65.0919 -57.7687 -178.821 63.0438 57.6816 -63.3707 178.4942 -174.5068 64.5852 -53.2531 57.2599 -63.6481 178.5136 -58.1012 -179.0092 63.1525 68.1057 -172.3551 -52.9273 -54.9358 64.6034 -175.9688 -172.6614 -53.1223 66.3055 60.8916 -60.3412 -179.7098 -177.5811 61.1862 -58.1825 -60.6624 178.1049 58.7363 53.3468 172.74 -67.7752 -65.8649 53.5282 173.0131 176.3952 -64.2117 55.2732 53.581 -65.8706 176.0918 176.014 56.5625 -61.4751 -67.7081 172.8403 54.8027 -52.0727 -175.014 67.0011 69.3435 -53.5979 -171.5828 -174.812 62.2466 -55.7383 129.527 -49.4709 -111.0489 69.9532 6.0815 -172.9163 -130.4156 48.4531 -7.0193 171.8493 110.1587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:9,10,11,13,5,6,7,8,3,12,4,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,12.2/rA:34ON2CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s4;s4;s4;s2s7s8;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398685 0.000000 4.967987 4.189526 0.000000 6.353532 5.623354 1.564112 0.000000 4.655289 3.555199 1.542468 2.581227 0.000000 4.013670 3.639283 1.542416 2.581424 2.508193 0.000000 3.656929 2.399214 2.542320 3.941326 1.534334 2.966364 0.000000 2.759851 2.513515 2.543470 3.942486 2.961463 1.533933 2.564131 0.000000 7.415150 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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 H 1S 2S 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 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 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13247 0.85921 0.95797 0.92213 1.00410 1.07815 1.30345 0.21854 0.32967 0.46292 1.16010 0.82984 0.92274 0.78313 0.95158 0.92679 0.93228 0.07843 0.12666 0.29047 1.17435 0.81406 0.72067 0.59367 0.86297 0.85955 0.88692 -0.01059 -0.01810 0.09401 1.17438 0.81401 0.72521 0.48475 0.85707 0.85530 0.85422 0.01409 -0.07270 -0.06124 1.17426 0.81416 0.72070 0.64545 0.87262 0.89875 0.89840 0.10434 0.16263 0.18586 1.17426 0.81416 0.72045 0.64798 0.86298 0.89371 0.91250 0.07712 0.15720 0.21588 1.17424 0.81415 0.72202 0.66008 0.88086 0.88673 0.91576 0.11523 0.15282 0.21678 1.17420 0.81417 0.71925 0.66317 0.89500 0.89698 0.90316 0.12943 0.16922 0.19806 1.17424 0.81421 0.72534 0.70465 0.90528 0.89284 0.92073 0.21365 0.17153 0.24102 1.17422 0.81423 0.72413 0.70730 0.92405 0.92327 0.87699 0.24195 0.24236 0.14777 1.17424 0.81421 0.72536 0.70493 0.91404 0.89711 0.90777 0.22735 0.18419 0.21459 1.17441 0.81404 0.76774 0.35155 0.86801 0.90646 0.78123 -0.00921 0.01516 0.18202 1.17437 0.81426 0.75844 0.64235 0.72757 0.97195 0.93934 0.08120 0.19273 0.18249 0.51378 0.30209 0.51722 0.26736 0.51442 0.26848 0.51446 0.26871 0.51702 0.26707 0.51064 0.27919 0.50912 0.26012 0.50716 0.23797 0.50902 0.27095 0.51752 0.26399 0.51554 0.27016 0.51625 0.26953 0.51723 0.25888 0.51721 0.25817 0.51524 0.27091 0.51625 0.26952 0.51554 0.27023 0.51758 0.26373 0.51683 0.25782 0.51699 0.25893 0.51620 0.26733 -0.6823 0.2667 -0.1190 0.7422 -77.0440 -82.2891 -80.7779 1.9758 1.7424 0.6919 2.9930 -2.2521 -0.7409 1.9758 1.7424 0.6919 79.4367 -9.2761 -7.8032 6.9068 8.0574 12.4324 10.2473 -4.3912 -1.4051 2.1324 -3343.0130 -604.9442 -366.9801 52.6643 53.2262 22.9078 11.7608 19.7728 12.7836 -748.2524 -684.2904 -165.1644 20.3924 -0.5508 7.0870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:9,10,11,13,5,6,7,8,3,12,4,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,12.2/rA:34ON2CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s4;s4;s4;s2s7s8;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480893 0.000000 5.025944 4.222471 0.000000 6.433934 5.683823 1.579595 0.000000 4.717865 3.567310 1.553655 2.627439 0.000000 4.035556 3.660493 1.553512 2.624737 2.525813 0.000000 3.725555 2.406127 2.571294 3.997607 1.552792 2.981393 0.000000 2.779225 2.537686 2.585389 4.006427 2.993717 1.554695 2.578041 0.000000 7.508410 6.540257 2.562761 1.555363 3.068218 3.971818 4.453224 5.142524 0.000000 6.642358 5.974248 2.599812 1.553223 3.174347 3.158716 4.628203 4.620115 2.528171 0.000000 7.109247 6.597191 2.563391 1.555498 3.973274 3.077691 5.126603 4.467647 2.509461 2.527935 0.000000 2.310995 1.314603 2.969695 4.487596 2.532474 2.529724 1.517177 1.515015 5.352549 4.977458 5.354957 0.000000 1.467763 2.372332 6.367580 7.754298 5.855292 5.442658 4.777651 4.237691 8.775335 7.836914 8.515750 3.552990 0.000000 5.367422 4.557391 1.115630 2.165752 2.161716 2.163433 2.756966 2.779669 2.735316 3.521006 2.726211 3.247957 6.743347 0.000000 5.699347 4.439186 2.203579 2.838542 1.105016 3.500297 2.171938 4.004851 2.672199 3.476557 4.255879 3.472985 6.766328 2.526622 0.000000 4.684843 3.606124 2.191221 2.915774 1.108090 2.783679 2.179818 3.376595 3.504259 2.877219 4.342100 2.832066 5.697405 3.087007 1.780985 0.000000 3.991602 3.711512 2.188532 2.905407 2.785954 1.107904 3.379083 2.177992 4.327477 2.850731 3.511577 2.839331 5.274064 3.086477 3.801725 2.584360 0.000000 4.705573 4.566920 2.202951 2.835895 3.499976 1.105033 3.987807 2.170076 4.259798 3.455603 2.683628 3.467521 6.140765 2.526544 4.366866 3.802083 1.779390 0.000000 4.293569 3.066678 2.847901 4.272211 2.178325 3.426991 1.110886 2.908327 4.527461 5.204244 5.235107 2.147813 5.370111 2.575798 2.466230 3.087105 4.090197 4.261286 0.000000 3.945770 2.475006 3.535468 4.825075 2.207882 3.964334 1.104306 3.506149 5.118321 5.269176 6.083486 2.155875 4.701273 3.787361 2.535840 2.501654 4.171613 5.016099 1.785622 0.000000 2.319505 2.696426 3.541184 4.821842 3.967320 2.204678 3.508789 1.102229 6.088221 5.239053 5.128564 2.159703 3.754500 3.807764 5.023892 4.154957 2.486802 2.533529 3.907466 4.299891 0.000000 3.412302 3.169091 2.878148 4.299151 3.454905 2.183246 2.910636 1.110509 5.279784 5.211936 4.550779 2.140933 4.837049 2.620167 4.299299 4.102087 3.087072 2.462450 2.805081 3.901385 1.783042 0.000000 7.482065 6.374940 2.896416 2.221169 2.809026 4.353017 4.216048 5.399725 1.104665 2.755883 3.494655 5.304685 8.637251 3.219118 2.141787 3.100747 4.568956 4.869884 4.397916 4.664605 6.370409 5.647398 0.000000 8.495486 7.580455 3.528317 2.198436 4.122014 4.801140 5.546235 6.089440 1.106274 2.807218 2.687455 6.396564 9.770768 3.708473 3.716816 4.425397 5.069345 4.930087 5.630574 6.191947 6.976647 6.229358 1.781345 0.000000 7.636405 6.640306 2.758154 2.210624 3.312383 4.216514 4.435192 5.175046 1.107306 3.505549 2.812154 5.403393 8.934254 2.466918 2.827079 4.028925 4.810370 4.444825 4.233904 5.151452 6.185907 5.082997 1.790005 1.788323 0.000000 6.187539 5.747735 2.876942 2.214522 3.572085 2.846201 4.833004 4.313029 3.509132 1.105140 2.794816 4.840802 7.370130 3.863794 4.146226 3.156620 2.270876 3.027328 5.500844 5.513715 4.720591 5.022847 3.800246 3.809955 4.383256 0.000000 6.507373 5.693333 2.872962 2.214932 2.860304 3.544072 4.324688 4.813599 2.799870 1.105349 3.509486 4.831833 7.576034 3.866215 3.056638 2.288632 3.110973 4.116131 5.028192 4.756729 5.467437 5.503391 2.571441 3.204810 3.803297 1.789293 0.000000 7.730675 7.079820 3.557887 2.195157 4.172451 4.162873 5.670656 5.666675 2.750860 1.106488 2.755085 6.077161 8.918812 4.344816 4.297815 3.891517 3.871356 4.285651 6.186597 6.286557 6.261508 6.199094 3.047782 2.572836 3.792537 1.783763 1.783541 0.000000 7.226328 6.705529 2.762439 2.210891 4.213758 3.336578 5.153201 4.467636 2.808553 3.505656 1.107231 5.411529 8.670151 2.459794 4.431815 4.820002 4.049484 2.861048 5.029108 6.168528 5.188402 4.276810 3.853069 3.086917 2.658765 3.801473 4.383827 3.794221 0.000000 8.160119 7.626311 3.528962 2.198161 4.802409 4.127139 6.075551 5.558270 2.690226 2.803075 1.106345 6.397967 9.547545 3.704302 4.927308 5.082620 4.424608 3.723873 6.189213 6.974572 6.196733 5.655402 3.695591 2.393330 3.097239 3.192495 3.809416 2.572537 1.788118 0.000000 6.764434 6.473879 2.895307 2.222114 4.359399 2.816149 5.385945 4.219476 3.495420 2.759245 1.104620 5.305957 8.168584 3.201930 4.871435 4.592429 3.115524 2.143677 5.600265 6.372227 4.664654 4.397754 4.381443 3.695798 3.854997 2.569407 3.801505 3.059538 1.790170 1.780681 0.000000 2.130328 2.633361 6.810611 8.278466 6.185830 6.043505 4.911856 4.717522 9.170197 8.495252 9.081550 3.860095 1.105364 7.056326 6.994827 6.152036 6.017220 6.774527 5.346894 4.709841 4.383571 5.136412 8.988419 10.211867 9.225340 8.133040 8.195676 9.594202 9.138161 10.134877 8.826969 0.000000 2.131726 2.636776 6.521523 7.807719 5.847279 5.682944 4.911445 4.694921 8.797024 7.699621 8.700528 3.855394 1.105509 7.041517 6.722104 5.498808 5.331089 6.473534 5.667058 4.674112 4.297077 5.450919 8.552066 9.763990 9.067756 7.239602 7.313780 8.756096 8.974529 9.678900 8.376210 1.804059 0.000000 2.050515 3.307901 7.032180 8.377631 6.698607 5.930058 5.693350 4.731041 9.507929 8.427719 8.995267 4.346331 1.102844 7.402005 7.666390 6.531048 5.732268 6.479112 6.251808 5.725606 4.022063 5.292365 9.453504 10.469938 9.677289 7.846836 8.258690 9.486521 9.149434 10.026855 8.530295 1.811044 1.811205 0.000000 1.8599056 0.3399826 0.3210475 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6748 LenP2D= 22625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.76D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.599497455305 -560.686032886102 -0.086535430798 -560.883010506132 -0.196977620030 -560.864056204321 0.018954301811 -560.921347945616 -0.057291741294 -560.922500496991 -0.001152551376 -560.922521378001 -0.000020881010 -560.922539466464 -0.000018088463 -560.922601543884 -0.000062077420 -560.922601704833 -0.000000160949 -560.922601804034 -0.000000099202 -560.922601926083 -0.000000122048 -560.922601958256 -0.000000032174 -560.922601958935 -0.000000000679 -560.922601958995 -0.000000000060 -560.922601958998 -0.000000000003 -560.922601959 16 5.584992835721e+02 -3.010586460015e+03 1.038409885653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68434382e-01 1.04939676e-01 -4.68016042e-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 8 7 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 0.012691488 0.026928089 -0.004238740 -0.008448216 -0.032033247 0.007795120 -0.002642827 0.000874046 0.003314552 -0.003866418 -0.000699336 -0.004573317 -0.005214232 -0.004553619 -0.000724554 -0.004769952 0.003272442 -0.002153637 0.006834965 -0.009487828 0.002677650 0.011331842 0.012671134 -0.001351300 -0.000266132 -0.000025231 0.002193358 0.001178119 0.000392835 0.001491725 -0.000113321 0.001162808 0.001897883 -0.009164237 -0.003046440 -0.005149065 -0.003383065 0.010129216 -0.004104337 0.000164005 0.000477028 0.002252607 0.002121442 -0.000225021 -0.000973424 0.001695342 0.000938756 -0.000630166 0.001255723 -0.001379412 -0.000124220 0.002323930 -0.000805816 -0.000862404 -0.003167464 0.000924691 -0.001070663 0.002108139 0.004501149 -0.001576426 -0.000858252 -0.004387536 -0.000413370 -0.002376662 -0.001417334 -0.000563227 0.000722298 -0.004555316 0.003662215 -0.006877037 0.002492963 0.002485622 0.000711519 -0.001633147 -0.008414404 0.003007439 0.005729653 0.001149732 0.001801448 -0.005176772 0.003940448 -0.007300767 0.001009101 0.001103311 0.000564888 -0.002528554 -0.008170961 -0.007127700 0.000303541 0.002944669 0.001888027 0.005667376 0.001176354 0.004657810 -0.005017972 -0.002537551 0.001576019 -0.002238931 0.006960743 0.008941837 0.001736684 0.002585777 0.032033247 0.006004377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.929745568050 -560.929765509263 -0.000019941213 -560.929765374076 0.000000135188 -560.929765595371 -0.000000221295 -560.929765627464 -0.000000032094 -560.929765630050 -0.000000002585 -560.929765630317 -0.000000000267 -560.929765630361 -0.000000000044 -560.929765630366 -0.000000000005 -560.929765630 9 5.579640198580e+02 -2.990817511576e+03 1.028867900874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 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 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 -18.781210 -14.026885 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2.730761 3.503561 3.288003 3.211999 5.110264 57.422330 57.391714 57.411770 57.400472 57.413273 57.395624 57.399567 57.374859 57.391333 57.382524 57.390982 80.064631 105.847296 5.579640198580D+02 PT1467.300S 2018-03-24T13:20:16.000+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 O N 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 -0.268597 -0.002035 0.022485 0.354911 -0.477171 -0.476240 -0.538678 -0.562654 -0.763495 -0.776260 -0.763786 0.148589 -0.484703 0.184131 0.215424 0.217098 0.216824 0.215911 0.210169 0.230760 0.254872 0.220030 0.218484 0.214300 0.214224 0.223887 0.224623 0.213841 0.214229 0.214237 0.218685 0.225349 0.224086 0.216468 0.00000 -9.89801 -9.89740 -9.89488 -9.89068 -9.89038 -9.87825 -9.87820 -9.87736 -0.95420 -0.79749 -0.75282 -0.70984 -0.67377 -0.63321 -0.61162 -0.61131 -0.59371 -0.55040 -0.52928 -0.47437 -0.46773 -0.44034 -0.41059 -0.40143 -0.39374 -0.38687 -0.38490 -0.37947 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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 -18.78121 -14.02688 -9.92980 -9.92717 -9.91093 -9.89801 -9.89740 -9.89488 -9.89068 -9.89038 -9.87825 -9.87820 -9.87736 -0.95420 -0.79749 -0.75282 -0.70984 -0.67377 -0.63321 -0.61162 -0.61131 -0.59371 -0.55040 -0.52928 -0.47437 -0.46773 -0.44034 -0.41059 -0.40143 -0.39374 -0.38687 -0.38490 -0.37947 -0.37084 -0.36217 -0.34753 -0.34052 -0.33746 -0.32516 -0.31766 -0.31357 -0.30987 -0.29852 -0.29258 -0.28840 -0.28384 -0.26648 -0.25750 -0.25593 -0.21027 -0.18923 -0.02771 0.03304 0.07695 0.09046 0.09921 0.10322 0.10361 0.10859 0.11718 0.12072 0.12645 0.12916 0.13533 0.13957 0.15337 0.15949 0.16134 0.17120 0.17321 0.18302 0.18517 0.19085 0.19254 0.19466 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13257 0.85915 0.96419 0.92931 0.99703 1.04539 1.30263 0.23785 0.34455 0.47244 1.16028 0.82969 0.93270 0.82002 0.94103 0.88233 0.92510 0.08895 0.15328 0.29242 1.17438 0.81407 0.72074 0.60287 0.85625 0.85345 0.88741 -0.00856 -0.01473 0.08292 1.17443 0.81401 0.72450 0.50063 0.84803 0.84945 0.84865 0.02528 -0.06422 -0.05336 1.17429 0.81417 0.72067 0.65394 0.86487 0.89623 0.89738 0.10047 0.16497 0.19089 1.17429 0.81417 0.72028 0.65755 0.85435 0.89190 0.91143 0.07636 0.15898 0.22031 1.17426 0.81416 0.72280 0.66670 0.87554 0.88596 0.91452 0.11529 0.14989 0.21308 1.17423 0.81417 0.72036 0.66814 0.89144 0.89441 0.90020 0.12834 0.16395 0.18834 1.17427 0.81424 0.72411 0.71244 0.89733 0.88715 0.91397 0.21178 0.17136 0.23951 1.17426 0.81425 0.72289 0.71515 0.91683 0.91630 0.87007 0.23327 0.24426 0.14889 1.17427 0.81424 0.72415 0.71218 0.90635 0.89172 0.90034 0.22587 0.18447 0.21131 1.17446 0.81402 0.77188 0.35891 0.86392 0.90557 0.76610 -0.02055 0.00810 0.17813 1.17439 0.81432 0.75421 0.64953 0.73514 0.96121 0.92929 0.08547 0.19800 0.18655 0.51474 0.31305 0.51719 0.26284 0.51382 0.27143 0.51397 0.27095 0.51706 0.26424 0.50966 0.28269 0.51082 0.25554 0.50920 0.22799 0.50833 0.27835 0.51324 0.27019 0.51109 0.27958 0.51111 0.27900 0.51283 0.26645 0.51270 0.26715 0.51073 0.28045 0.51111 0.27904 0.51105 0.27980 0.51325 0.27041 0.51267 0.26644 0.51273 0.26774 0.51269 0.27046 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 O N 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 -0.285100 -0.025799 0.031213 0.332600 -0.477876 -0.479605 -0.532195 -0.543587 -0.746160 -0.756186 -0.744920 0.179472 -0.488106 0.172211 0.219975 0.214758 0.215082 0.218704 0.207648 0.233639 0.262811 0.213325 0.216565 0.209334 0.209888 0.220720 0.220147 0.208825 0.209844 0.209154 0.216346 0.220886 0.219536 0.216851 0.00000 -4.42683198e-01 5.62515003e-02 -6.84670845e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1252 0.1430 -0.1740 1.1475 -78.3259 -82.2020 -81.0233 1.8082 1.8981 0.6669 2.1912 -1.6850 -0.5062 1.8082 1.8981 0.6669 72.3504 -9.2385 -7.8139 6.3778 8.7114 13.7641 9.6692 -4.5248 -1.3942 2.2878 -3437.6793 -614.1360 -376.4254 58.3871 68.3862 21.9920 8.7549 27.4778 9.2120 -767.9074 -707.9798 -168.3873 19.9948 1.9421 7.8622 0 -560.9297656 3.344E-9 3.306E-5 1.6290972,-1.2527483,-0.3763489,1.3443839,1.411195,0.4958084 C01 [X(C11H21N1O1)] -0.4426832 0.0562515 -0.0684671 @ -0.000070522 -0.000015388 -0.000035660 0.000077527 0.000033903 0.000103380 0.000029243 -0.000010823 0.000039790 0.000037447 -0.000015661 -0.000005878 -0.000068655 0.000004698 0.000026625 -0.000092518 0.000034944 0.000035544 0.000090947 -0.000054594 -0.000074630 0.000114614 0.000096141 -0.000062505 0.000004776 -0.000057236 0.000009631 0.000021368 -0.000003164 0.000004966 0.000016849 0.000037369 -0.000013004 -0.000045167 -0.000005027 0.000014962 -0.000015934 0.000035203 -0.000016172 0.000002414 -0.000000250 0.000003787 0.000016236 -0.000003169 -0.000016846 0.000007496 0.000018879 -0.000001603 -0.000000507 -0.000024907 -0.000001937 -0.000009123 0.000006084 -0.000016826 -0.000032069 0.000021142 -0.000001508 0.000004138 0.000024486 0.000011902 -0.000020092 -0.000012774 0.000012365 -0.000046653 -0.000043001 0.000006148 0.000013494 -0.000020723 0.000003214 -0.000008380 -0.000008949 0.000001836 0.000011752 -0.000009260 -0.000012639 -0.000003753 0.000001399 -0.000016589 -0.000000538 -0.000017739 -0.000003952 -0.000028691 -0.000006874 0.000000824 0.000001791 -0.000017193 -0.000015278 -0.000018843 -0.000006414 0.000000475 0.000004590 -0.000001183 -0.000005467 0.000013284 0.000000253 -0.000000047 -0.000005737 0.000003387 0.000018502 -0.000000786 0.000016444 0.000006594 162.12379999999996 AuxInfo=1/0/N:9,10,11,13,5,6,7,8,3,12,4,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,12.2/rA:34ON2CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s4;s4;s4;s2s7s8;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000280716 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:9,10,11,13,5,6,7,8,3,12,4,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,12.2/rA:34ON2CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s4;s4;s4;s2s7s8;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22575.inp" -scrdir="/scratch/" chk=000280716-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 000280716 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000433 0.000090 0.082604 0.029776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409598e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.0558610400 172 396 172 51 51 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 34 34 34 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 0 162.12379999999996 AuxInfo=1/0/N:9,10,11,13,5,6,7,8,3,12,4,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,12.2/rA:34ON2CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s4;s4;s4;s2s7s8;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480892 0.000000 5.025943 4.222470 0.000000 6.433934 5.683824 1.579595 0.000000 4.717864 3.567311 1.553655 2.627438 0.000000 4.035555 3.660492 1.553512 2.624738 2.525813 0.000000 3.725555 2.406127 2.571294 3.997606 1.552792 2.981393 0.000000 2.779225 2.537685 2.585388 4.006427 2.993717 1.554694 2.578040 0.000000 7.508409 6.540257 2.562761 1.555362 3.068218 3.971818 4.453224 5.142523 0.000000 6.642357 5.974248 2.599812 1.553224 3.174347 3.158716 4.628202 4.620114 2.528171 0.000000 7.109247 6.597191 2.563392 1.555498 3.973274 3.077692 5.126603 4.467647 2.509461 2.527935 0.000000 2.310994 1.314602 2.969695 4.487597 2.532475 2.529724 1.517177 1.515014 5.352549 4.977458 5.354957 0.000000 1.467763 2.372332 6.367579 7.754298 5.855292 5.442657 4.777651 4.237691 8.775335 7.836914 8.515751 3.552990 0.000000 5.367421 4.557390 1.115630 2.165753 2.161716 2.163433 2.756965 2.779668 2.735317 3.521006 2.726211 3.247956 6.743346 0.000000 5.699346 4.439186 2.203578 2.838541 1.105015 3.500297 2.171938 4.004850 2.672199 3.476557 4.255879 3.472985 6.766328 2.526622 0.000000 4.684843 3.606125 2.191221 2.915775 1.108090 2.783680 2.179818 3.376594 3.504259 2.877219 4.342100 2.832067 5.697405 3.087007 1.780984 0.000000 3.991601 3.711512 2.188532 2.905408 2.785954 1.107904 3.379083 2.177992 4.327477 2.850731 3.511577 2.839332 5.274064 3.086477 3.801725 2.584361 0.000000 4.705573 4.566919 2.202951 2.835896 3.499976 1.105032 3.987807 2.170075 4.259798 3.455603 2.683629 3.467521 6.140764 2.526544 4.366865 3.802083 1.779389 0.000000 4.293568 3.066678 2.847900 4.272211 2.178325 3.426991 1.110886 2.908326 4.527461 5.204243 5.235107 2.147812 5.370111 2.575797 2.466230 3.087105 4.090197 4.261285 0.000000 3.945770 2.475007 3.535468 4.825075 2.207882 3.964334 1.104306 3.506148 5.118320 5.269176 6.083486 2.155875 4.701273 3.787361 2.535839 2.501654 4.171613 5.016098 1.785622 0.000000 2.319505 2.696426 3.541183 4.821842 3.967320 2.204678 3.508789 1.102229 6.088221 5.239054 5.128564 2.159703 3.754500 3.807764 5.023892 4.154958 2.486802 2.533528 3.907465 4.299890 0.000000 3.412302 3.169090 2.878147 4.299151 3.454905 2.183245 2.910636 1.110509 5.279783 5.211935 4.550778 2.140932 4.837049 2.620167 4.299298 4.102087 3.087072 2.462450 2.805081 3.901384 1.783042 0.000000 7.482065 6.374940 2.896416 2.221169 2.809026 4.353017 4.216048 5.399725 1.104665 2.755883 3.494655 5.304685 8.637251 3.219118 2.141787 3.100747 4.568956 4.869884 4.397916 4.664605 6.370410 5.647398 0.000000 8.495486 7.580455 3.528317 2.198436 4.122014 4.801140 5.546235 6.089439 1.106274 2.807217 2.687455 6.396565 9.770768 3.708474 3.716817 4.425397 5.069345 4.930086 5.630574 6.191947 6.976647 6.229357 1.781345 0.000000 7.636404 6.640306 2.758154 2.210623 3.312383 4.216514 4.435192 5.175045 1.107306 3.505549 2.812153 5.403392 8.934254 2.466918 2.827079 4.028926 4.810370 4.444825 4.233904 5.151451 6.185906 5.082996 1.790005 1.788324 0.000000 6.187539 5.747735 2.876942 2.214523 3.572085 2.846201 4.833004 4.313028 3.509133 1.105141 2.794817 4.840802 7.370130 3.863794 4.146226 3.156620 2.270876 3.027328 5.500844 5.513715 4.720591 5.022847 3.800247 3.809956 4.383256 0.000000 6.507372 5.693333 2.872963 2.214933 2.860303 3.544072 4.324688 4.813599 2.799871 1.105349 3.509486 4.831834 7.576034 3.866215 3.056638 2.288632 3.110973 4.116131 5.028192 4.756729 5.467437 5.503390 2.571441 3.204811 3.803298 1.789293 0.000000 7.730674 7.079820 3.557887 2.195158 4.172451 4.162873 5.670656 5.666674 2.750860 1.106489 2.755085 6.077162 8.918812 4.344817 4.297816 3.891517 3.871356 4.285651 6.186596 6.286557 6.261508 6.199093 3.047782 2.572837 3.792538 1.783763 1.783542 0.000000 7.226328 6.705528 2.762439 2.210891 4.213758 3.336578 5.153200 4.467636 2.808554 3.505656 1.107231 5.411529 8.670151 2.459794 4.431815 4.820003 4.049484 2.861048 5.029108 6.168528 5.188402 4.276809 3.853069 3.086917 2.658765 3.801474 4.383827 3.794221 0.000000 8.160119 7.626311 3.528963 2.198161 4.802409 4.127139 6.075550 5.558270 2.690226 2.803075 1.106345 6.397967 9.547545 3.704303 4.927309 5.082620 4.424608 3.723873 6.189213 6.974572 6.196733 5.655401 3.695591 2.393329 3.097240 3.192496 3.809416 2.572537 1.788119 0.000000 6.764433 6.473879 2.895307 2.222114 4.359399 2.816149 5.385944 4.219475 3.495420 2.759245 1.104621 5.305957 8.168584 3.201930 4.871435 4.592430 3.115523 2.143677 5.600264 6.372227 4.664654 4.397754 4.381443 3.695797 3.854997 2.569407 3.801505 3.059538 1.790170 1.780681 0.000000 2.130328 2.633361 6.810610 8.278466 6.185830 6.043504 4.911855 4.717522 9.170197 8.495252 9.081550 3.860095 1.105363 7.056325 6.994827 6.152036 6.017220 6.774526 5.346894 4.709841 4.383571 5.136412 8.988419 10.211867 9.225340 8.133039 8.195676 9.594202 9.138161 10.134877 8.826969 0.000000 2.131727 2.636776 6.521523 7.807720 5.847280 5.682944 4.911445 4.694921 8.797024 7.699621 8.700529 3.855394 1.105510 7.041517 6.722103 5.498808 5.331089 6.473533 5.667058 4.674112 4.297078 5.450919 8.552066 9.763990 9.067756 7.239602 7.313780 8.756097 8.974529 9.678900 8.376210 1.804059 0.000000 2.050516 3.307901 7.032180 8.377631 6.698608 5.930058 5.693350 4.731041 9.507929 8.427719 8.995267 4.346331 1.102845 7.402004 7.666390 6.531048 5.732267 6.479111 6.251808 5.725607 4.022063 5.292365 9.453504 10.469938 9.677289 7.846836 8.258690 9.486521 9.149433 10.026855 8.530295 1.811044 1.811205 0.000000 C11H21NO 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 0 162.12379999999996 AuxInfo=1/0/N:9,10,11,13,5,6,7,8,3,12,4,2,1/E:(1,2,3)(5,6)(7,8)/CRV:10.3,12.2/rA:34ON2CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s5;s6;s4;s4;s4;s2s7s8;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8599060 0.3399826 0.3210475 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= 7260 NPrTT= 35847 LenC2= 6748 LenP2D= 22625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.76D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.622175625339 -560.703955499263 -0.081779873924 -560.890540674536 -0.186585175273 -560.882151783089 0.008388891448 -560.928480665315 -0.046328882226 -560.929442743336 -0.000962078021 -560.929461333445 -0.000018590108 -560.929491462347 -0.000030128902 -560.929820151559 -0.000328689212 -560.929820475023 -0.000000323464 -560.929820548297 -0.000000073274 -560.929820767652 -0.000000219355 -560.929820819952 -0.000000052300 -560.929820820511 -0.000000000559 -560.929820820632 -0.000000000121 -560.929820820644 -0.000000000012 -560.929820821 16 5.579637629868e+02 -2.990817288590e+03 1.028867843742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 939524096 MDV= 828729490 LenX= 828729490 LenY= 828699465 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283529. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.17D-15 1.00D-09 XBig12= 1.93D+02 8.58D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.17D-15 1.00D-09 XBig12= 7.16D+01 2.99D+00. 102 vectors produced by pass 2 Test12= 6.17D-15 1.00D-09 XBig12= 1.05D-01 5.93D-02. 102 vectors produced by pass 3 Test12= 6.17D-15 1.00D-09 XBig12= 3.39D-05 4.20D-04. 42 vectors produced by pass 4 Test12= 6.17D-15 1.00D-09 XBig12= 1.84D-09 3.94D-06. 3 vectors produced by pass 5 Test12= 6.17D-15 1.00D-09 XBig12= 6.33D-14 1.95D-08. 1 vectors produced by pass 6 Test12= 6.17D-15 1.00D-09 XBig12= 1.02D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 454 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.895 4.499 116.548 -7.719 0.094 105.358 253.068 11.292 194.564 -21.728 -0.037 181.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1737.700S 2018-03-24T13:27:39.000+01:00 -18.78121 -14.02689 -9.92981 -9.92717 -9.91093 -9.89802 -9.89740 -9.89489 -9.89069 -9.89039 -9.87825 -9.87820 -9.87737 -0.95420 -0.79749 -0.75282 -0.70985 -0.67377 -0.63321 -0.61162 -0.61130 -0.59371 -0.55040 -0.52928 -0.47438 -0.46774 -0.44035 -0.41060 -0.40143 -0.39374 -0.38687 -0.38490 -0.37947 -0.37084 -0.36217 -0.34753 -0.34052 -0.33746 -0.32516 -0.31766 -0.31357 -0.30987 -0.29852 -0.29258 -0.28840 -0.28384 -0.26648 -0.25750 -0.25593 -0.21027 -0.18923 -0.02771 0.03304 0.07695 0.09046 0.09921 0.10322 0.10361 0.10858 0.11718 0.12071 0.12645 0.12916 0.13533 0.13957 0.15336 0.15949 0.16134 0.17121 0.17321 0.18302 0.18517 0.19084 0.19254 0.19466 0.19619 0.20439 0.21195 0.21683 0.21994 0.22618 0.22762 0.24271 0.25232 0.26118 0.27244 0.27639 0.28027 0.30084 0.30583 0.31567 0.31927 0.32431 0.33006 0.33374 0.34739 0.35625 0.37236 0.38939 0.39209 0.39777 0.40545 0.41139 0.41475 0.43315 0.45173 0.46989 0.49637 0.50836 0.53223 0.53579 0.53965 0.54380 0.58059 0.58145 0.58982 0.62755 0.63399 0.65382 0.71183 0.73063 0.74694 0.76540 0.81307 0.82520 0.85541 0.87451 0.90421 0.95596 0.95736 0.96972 0.98430 1.00677 1.03361 1.04109 1.04920 1.05831 1.06373 1.08451 1.09108 1.10618 1.10868 1.13002 1.13386 1.15105 1.15851 1.19896 1.21805 1.24562 1.26597 1.29043 1.30558 1.31617 1.32472 1.33686 1.40794 1.47700 1.50365 1.67383 22.43296 22.52444 22.53416 22.62184 22.62438 22.65245 22.65402 22.66968 22.68727 22.70617 22.71541 31.51179 41.50032 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 O N 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 -0.285095 -0.025801 0.030835 0.332649 -0.478041 -0.479430 -0.531852 -0.543523 -0.746242 -0.756160 -0.744753 0.179269 -0.488113 0.172286 0.220011 0.214797 0.215084 0.218692 0.207611 0.233615 0.262795 0.213330 0.216577 0.209345 0.209895 0.220726 0.220141 0.208829 0.209797 0.209119 0.216329 0.220883 0.219537 0.216857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.285095 -0.025801 0.203121 0.332649 -0.043233 -0.045653 -0.090626 -0.067399 -0.110424 -0.106463 -0.109508 0.179269 0.169165 0.00000 4.42391092e-01 -6.09067426e-02 -6.66169378e-02 1.74894639e+02 4.49892383e+00 1.16547547e+02 -7.71937805e+00 9.44154610e-02 1.05357763e+02 -21.2361 -10.4968 0.0003 0.0004 0.0009 4.4660 31.4211 38.0374 84.3282 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9155 37.8562 84.3196 113.7528 134.1419 169.5939 177.0273 206.6024 230.2667 238.3862 247.5569 256.6494 303.1615 316.1974 330.8398 370.5060 383.4098 407.8859 432.5000 449.6628 463.7995 508.8335 518.5273 653.8389 754.7426 779.5999 780.6913 818.2725 842.3313 913.9886 921.7104 923.7236 926.5303 937.0567 957.9010 980.7803 996.2545 1009.4883 1021.2756 1041.6833 1089.1701 1094.2070 1113.0292 1119.7012 1145.3959 1168.3514 1186.5822 1221.9273 1227.4681 1238.4212 1257.4975 1285.4684 1287.6383 1300.9593 1323.1521 1326.0892 1341.8139 1358.8499 1375.0246 1375.3480 1401.6028 1420.4873 1444.8673 1453.1647 1457.6379 1461.7143 1463.2663 1466.0410 1471.3404 1472.1589 1476.5601 1485.9965 1489.4101 1499.1252 1605.0072 2916.2290 2958.3147 2966.9264 2966.9939 2970.3337 2972.4340 2975.7608 2983.2014 2988.7045 3048.4317 3053.4221 3057.0059 3060.0684 3062.2024 3066.8503 3067.8475 3069.9329 3075.7600 3077.8904 3081.1771 3107.3751 2.9052 2.8582 2.3033 3.0203 1.9214 1.7373 1.4192 2.2441 1.4047 1.3492 3.2393 1.1314 2.4988 2.2946 2.4044 2.2617 2.5561 2.6375 2.6502 2.7115 2.4859 3.1439 2.8314 3.7785 2.7497 2.1786 2.1993 3.9170 2.7348 2.0697 1.5472 1.5606 1.7638 1.2188 2.4722 1.9289 6.4208 1.7426 1.4607 2.0409 1.4597 2.0017 1.2587 1.6778 1.4474 1.5504 1.6765 1.9974 2.2270 1.8925 1.6656 1.5352 1.4573 1.3895 1.3767 1.4363 1.8412 1.4881 1.2057 1.2039 1.2084 1.1318 1.0537 1.0872 1.0663 1.0840 1.0720 1.0483 1.0881 1.0522 1.0503 1.0522 1.0603 1.0573 8.2060 1.0821 1.0666 1.0573 1.0454 1.0355 1.0302 1.0370 1.0607 1.0603 1.0996 1.0996 1.0994 1.0957 1.0987 1.0979 1.1046 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