Gaussian 09 GINC-KIMIK2033 CBGUSER 000221071 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16394.inp" -scrdir="/scratch/" chk=000221071.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 000221071 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R37 R38 1 1 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 16 18 18 18 5 11 11 17 5 7 10 19 8 20 8 9 12 13 9 21 22 14 23 24 11 15 25 26 27 28 16 29 17 18 30 31 32 17 33 34 35 36 1.4651 1.405 1.1971 1.2127 1.5531 1.5231 1.5388 1.1219 1.4984 1.1171 1.5347 1.56 1.5418 1.5189 1.5395 1.1069 1.1059 1.3429 1.1067 1.1097 1.5372 1.5187 1.1171 1.0956 1.0981 1.0954 1.3338 1.0921 1.5045 1.4874 1.0981 1.0965 1.1005 1.4867 1.0915 1.1022 1.1037 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 5 7 7 10 1 1 1 4 4 8 8 8 8 9 9 12 4 4 4 9 9 21 5 5 6 6 6 6 7 7 23 4 4 4 11 11 15 1 1 2 6 6 6 26 26 27 6 6 16 8 8 17 10 10 10 30 30 31 13 13 17 3 3 14 14 14 14 34 34 35 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 7 10 19 10 19 19 4 8 20 8 20 20 9 12 13 12 13 13 9 21 22 21 22 22 6 14 14 7 23 24 23 24 24 11 15 25 15 25 25 2 10 10 26 27 28 27 28 28 16 29 29 17 18 18 30 31 32 31 32 32 17 33 33 14 16 16 34 35 36 35 36 36 108.6412 107.6727 102.3261 109.1378 120.8286 108.3785 107.9872 103.7884 117.0003 103.7769 109.0497 113.2148 109.9603 111.8313 108.5073 111.841 110.6612 107.0293 106.8662 107.8711 110.8001 111.5933 109.9518 110.9149 105.7271 110.1457 125.8969 123.9507 115.2307 109.0149 108.4196 109.1533 108.7208 105.8939 101.5832 114.3571 111.1682 111.2411 108.4928 109.6513 118.2646 110.1563 131.5791 111.814 111.1261 111.7893 107.2899 107.1638 107.4054 123.5785 114.9805 121.4259 120.6276 124.2569 115.1144 112.3778 111.2833 111.0836 107.4861 106.6781 107.6782 122.2266 123.048 114.7207 122.5633 121.4106 116.0259 112.0935 112.059 111.3086 107.6268 107.4763 105.9521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 11 11 11 5 5 7 7 7 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 7 7 7 19 19 19 1 1 4 4 20 20 9 9 12 12 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 12 12 4 4 4 21 21 21 22 22 22 5 5 6 6 4 4 15 15 25 25 4 4 4 11 11 11 25 25 25 6 6 29 29 8 8 18 18 8 8 8 17 17 17 13 13 33 33 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 5 5 5 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 4 8 20 2 10 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 11 15 25 11 15 25 11 15 25 6 14 6 14 6 14 5 14 5 14 5 14 7 23 24 7 23 24 7 23 24 26 27 28 26 27 28 26 27 28 16 29 16 29 16 29 6 23 24 6 23 24 6 23 24 17 18 17 18 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 17 33 17 33 3 16 3 16 34 35 36 34 35 36 3 14 3 14 26.7956 146.9431 -91.7639 173.8216 -6.1152 -164.9109 69.6885 -53.0676 -36.5825 -161.9831 75.2607 77.6481 -47.7525 -170.5086 -61.6524 177.9494 60.4211 -178.4644 61.1374 -56.391 56.28 -64.1182 178.3535 31.8575 151.7749 -83.393 151.3482 -88.7344 36.0976 -83.215 36.7023 161.5344 -179.7283 1.1834 -62.4102 118.5015 62.2756 -116.8127 49.7333 -131.157 -72.6057 106.504 169.7628 -11.1275 -45.5572 -168.6518 76.5089 75.5419 -47.5527 -162.392 -168.367 68.5384 -46.3009 -174.3124 -54.4544 65.5336 62.6398 -177.5022 -57.5142 -53.5526 66.3054 -173.7066 10.6474 -170.7491 133.4512 -47.9453 -107.9634 70.6401 51.6288 174.6499 -70.2753 172.5584 -64.4205 50.6543 -70.8623 52.1587 167.2336 -179.7605 -0.1617 1.2714 -179.1299 -17.1688 162.9056 -139.2656 40.8088 100.0402 -79.8854 -54.2181 66.3867 -173.6487 60.1405 -179.2547 -59.2901 -179.8494 -59.2446 60.72 -0.318 178.8533 -178.8346 0.3368 -170.4437 9.7046 9.9225 -169.9292 164.7364 43.5973 -74.8507 -15.6449 -136.784 104.768 169.8492 -10.2973 -9.3861 170.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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= 10440 NPrTT= 53082 LenC2= 9695 LenP2D= 32384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.55D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00287 0.00491 0.00517 0.00614 0.00785 0.00938 0.01003 0.01433 0.01519 0.01634 0.01847 0.02097 0.02116 0.02552 0.03006 0.03382 0.03876 0.03952 0.04281 0.04308 0.04711 0.04816 0.04931 0.05324 0.05374 0.05597 0.05610 0.05640 0.05714 0.05863 0.06689 0.07071 0.07191 0.07239 0.07456 0.07529 0.07659 0.07879 0.08536 0.10636 0.12579 0.13421 0.14479 0.14996 0.15883 0.15923 0.15995 0.15999 0.16000 0.16003 0.16004 0.16045 0.16105 0.16174 0.16281 0.16913 0.19503 0.20608 0.22504 0.23597 0.24180 0.24908 0.25295 0.26110 0.26902 0.27249 0.27417 0.27645 0.28410 0.29286 0.29617 0.30241 0.30411 0.31209 0.31552 0.31823 0.32056 0.32625 0.32905 0.32951 0.33040 0.33119 0.33192 0.33446 0.33623 0.33646 0.33892 0.33926 0.34086 0.34178 0.34210 0.34351 0.34605 0.34633 0.35492 0.38285 0.42530 0.56717 0.59922 0.81307 1.02943 RFO step: Lambda=-2.53383478D-07. 1 2 3 0.00186671 0.00000183 0.00000000 0.00000166 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.82240 2.69526 2.33980 2.41060 2.93695 2.89770 2.91679 2.09883 2.85933 2.09946 2.92180 2.98792 2.97258 2.85679 2.92891 2.09027 2.09442 2.60287 2.09202 2.09304 2.92184 2.90501 2.10242 2.08896 2.08510 2.08545 2.56841 2.07829 2.84141 2.86959 2.08778 2.08678 2.08511 2.79474 2.07071 2.08224 2.07822 2.08866 1.88059 1.91084 1.77605 1.87560 2.10622 1.89828 1.88322 1.80864 2.05796 1.84219 1.93785 1.89420 1.91414 1.93689 1.92248 1.96875 1.91071 1.87220 1.84985 1.89298 1.93766 1.92273 1.90611 1.93957 1.86511 1.91622 2.20743 2.15934 1.99665 1.88788 1.88541 1.92477 1.89653 1.86808 1.77849 2.03971 1.90618 1.96044 1.85794 1.90991 2.12135 1.91225 2.24951 1.91648 1.92762 1.96017 1.88861 1.87647 1.89241 2.16059 2.01698 2.10535 2.08434 2.19412 2.00469 1.93519 1.93537 1.92703 1.89124 1.87975 1.89368 2.12270 2.13359 2.02683 2.11976 2.09815 2.06522 1.89608 1.95721 1.94428 1.92449 1.87949 1.86083 0.48289 2.63164 -1.50694 3.06124 -0.09208 -2.92462 1.13264 -0.97247 -0.67683 -2.90276 1.27532 1.29962 -0.92631 -3.03142 -1.01970 -3.11400 1.10666 -3.06990 1.11900 -0.94354 1.02503 -1.06926 -3.13179 0.60428 2.74781 -1.35627 2.72147 -1.41818 0.76092 -1.36647 0.77706 2.95616 -3.14123 -0.02039 -1.05911 2.06173 1.03417 -2.12817 0.91069 -2.21084 -1.20816 1.95350 3.01208 -0.10945 -0.87264 -3.02513 1.24166 1.25310 -0.89939 -2.91578 -3.03037 1.10033 -0.91606 -3.03461 -0.95319 1.16165 1.11420 -3.08757 -0.97273 -0.89985 1.18157 -2.98677 0.08462 -3.08161 2.22269 -0.94354 -2.02039 1.09656 0.92147 3.05397 -1.18669 3.03533 -1.11535 0.92717 -1.19455 0.93795 2.98047 -3.06193 0.06938 0.05618 -3.09569 -0.33603 2.79273 -2.53269 0.59606 1.66046 -1.49397 -0.91953 1.18227 -3.00146 1.12692 -3.05447 -0.95501 -3.09675 -0.99495 1.10450 -0.00851 3.12001 -3.12427 0.00424 -3.12380 0.02873 0.02699 -3.10366 2.89637 0.76479 -1.31931 -0.25508 -2.38667 1.81242 3.09882 -0.05357 -0.03045 3.10034 -0.00001 0.00004 0.00026 0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00009 -0.00007 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00003 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00007 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 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0.00077 0.00125 0.00072 0.00120 0.00029 0.00077 0.00031 0.00005 0.00003 0.00044 0.00018 0.00016 0.00078 0.00052 0.00049 -0.00041 -0.00039 -0.00034 -0.00026 -0.00024 -0.00019 -0.00030 -0.00028 -0.00023 -0.00047 -0.00004 -0.00101 -0.00058 -0.00084 -0.00040 -0.00083 -0.00073 -0.00059 -0.00057 -0.00047 -0.00033 -0.00057 -0.00047 -0.00033 -0.00051 -0.00026 -0.00107 -0.00082 0.00040 0.00114 0.00032 0.00107 0.00062 0.00136 0.00227 0.00220 0.00221 0.00230 0.00224 0.00224 0.00190 0.00184 0.00184 0.00053 0.00028 0.00007 -0.00017 0.00097 0.00105 0.00074 0.00082 -0.00012 -0.00022 -0.00023 0.00013 0.00003 0.00002 -0.00071 -0.00078 -0.00047 -0.00055 -0.00006 0.00007 0.00030 0.00000 0.00014 0.00011 -0.00006 -0.00010 0.00007 -0.00015 0.00000 0.00063 -0.00043 0.00004 0.00023 -0.00005 0.00002 -0.00004 0.00005 -0.00011 0.00021 0.00003 -0.00011 0.00009 0.00003 0.00007 0.00000 0.00003 0.00015 0.00007 0.00007 0.00003 0.00007 -0.00003 0.00005 0.00005 -0.00004 0.00010 -0.00007 -0.00020 0.00007 0.00002 -0.00008 0.00002 0.00017 0.00027 0.00012 0.00025 -0.00047 -0.00002 -0.00012 -0.00056 0.00048 -0.00014 0.00005 -0.00022 0.00042 0.00033 0.00004 -0.00027 0.00007 -0.00026 0.00008 -0.00026 0.00004 0.00020 -0.00004 -0.00014 -0.00008 0.00017 -0.00007 0.00017 0.00000 0.00017 0.00013 -0.00014 -0.00027 0.00007 0.00024 0.00012 -0.00035 -0.00005 0.00019 0.00017 -0.00008 -0.00014 -0.00010 0.00018 -0.00007 -0.00010 -0.00003 -0.00010 0.00013 -0.00015 0.00012 -0.00011 0.00003 0.00011 0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00001 -0.00004 -0.00015 0.00009 -0.00013 0.00014 -0.00001 0.00007 -0.00057 -0.00089 -0.00076 -0.00042 0.00041 0.00062 0.00057 0.00102 0.00046 0.00042 0.00086 0.00069 0.00064 0.00109 0.00042 0.00010 0.00015 0.00055 0.00022 0.00027 0.00035 0.00002 0.00007 -0.00033 -0.00041 -0.00007 -0.00057 -0.00065 -0.00031 -0.00044 -0.00052 -0.00018 -0.00187 -0.00304 -0.00180 -0.00297 -0.00220 -0.00337 0.00146 0.00259 0.00145 0.00258 0.00068 0.00181 -0.00019 -0.00027 -0.00036 0.00008 0.00000 -0.00009 0.00048 0.00040 0.00031 -0.00004 -0.00006 0.00006 0.00031 0.00029 0.00041 0.00032 0.00031 0.00043 -0.00136 -0.00083 -0.00231 -0.00177 -0.00215 -0.00162 -0.00056 -0.00064 -0.00038 -0.00026 -0.00035 -0.00008 -0.00028 -0.00036 -0.00010 -0.00006 0.00032 -0.00139 -0.00101 -0.00007 0.00083 -0.00020 0.00071 -0.00003 0.00088 0.00376 0.00377 0.00379 0.00377 0.00378 0.00380 0.00339 0.00340 0.00342 0.00054 0.00041 -0.00002 -0.00016 0.00061 0.00040 0.00028 0.00007 -0.00015 -0.00028 -0.00034 0.00021 0.00008 0.00002 -0.00018 0.00003 -0.00005 0.00016 2.82234 2.69533 2.34010 2.41060 2.93709 2.89781 2.91673 2.09873 2.85940 2.09931 2.92180 2.98855 2.97215 2.85682 2.92914 2.09022 2.09444 2.60282 2.09207 2.09293 2.92205 2.90504 2.10231 2.08904 2.08513 2.08552 2.56840 2.07832 2.84156 2.86966 2.08786 2.08680 2.08517 2.79471 2.07076 2.08228 2.07818 2.08876 1.88052 1.91064 1.77612 1.87562 2.10615 1.89831 1.88339 1.80891 2.05808 1.84244 1.93738 1.89418 1.91402 1.93633 1.92296 1.96861 1.91076 1.87198 1.85027 1.89331 1.93770 1.92246 1.90618 1.93931 1.86518 1.91596 2.20746 2.15954 1.99661 1.88774 1.88533 1.92493 1.89646 1.86825 1.77849 2.03988 1.90631 1.96030 1.85766 1.90998 2.12159 1.91237 2.24916 1.91643 1.92781 1.96034 1.88852 1.87633 1.89231 2.16077 2.01691 2.10525 2.08431 2.19401 2.00482 1.93504 1.93548 1.92692 1.89127 1.87986 1.89369 2.12267 2.13357 2.02687 2.11979 2.09816 2.06518 1.89593 1.95730 1.94415 1.92463 1.87948 1.86090 0.48232 2.63074 -1.50770 3.06082 -0.09168 -2.92400 1.13321 -0.97145 -0.67637 -2.90234 1.27618 1.30031 -0.92567 -3.03033 -1.01928 -3.11390 1.10681 -3.06935 1.11922 -0.94326 1.02538 -1.06924 -3.13172 0.60395 2.74740 -1.35634 2.72090 -1.41883 0.76061 -1.36691 0.77654 2.95598 3.14009 -0.02342 -1.06091 2.05876 1.03197 -2.13155 0.91215 -2.20825 -1.20671 1.95608 3.01276 -0.10764 -0.87283 -3.02541 1.24130 1.25318 -0.89940 -2.91588 -3.02989 1.10072 -0.91576 -3.03465 -0.95325 1.16171 1.11451 -3.08728 -0.97231 -0.89952 1.18188 -2.98634 0.08325 -3.08243 2.22038 -0.94531 -2.02255 1.09495 0.92090 3.05332 -1.18707 3.03507 -1.11570 0.92709 -1.19483 0.93758 2.98038 -3.06199 0.06970 0.05480 -3.09670 -0.33610 2.79356 -2.53289 0.59677 1.66043 -1.49310 -0.91577 1.18604 -2.99767 1.13068 -3.05069 -0.95121 -3.09336 -0.99155 1.10792 -0.00797 3.12042 -3.12430 0.00409 -3.12319 0.02914 0.02727 -3.10359 2.89622 0.76450 -1.31965 -0.25488 -2.38660 1.81244 3.09864 -0.05354 -0.03051 3.10049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000024 0.009307 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.114499e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 16 18 18 18 5 11 11 17 5 7 10 19 8 20 8 9 12 13 9 21 22 14 23 24 11 15 25 26 27 28 16 29 17 18 30 31 32 17 33 34 35 36 1.4935 1.4263 1.2382 1.2756 1.5542 1.5334 1.5435 1.1107 1.5131 1.111 1.5461 1.5811 1.573 1.5117 1.5499 1.1061 1.1083 1.3774 1.107 1.1076 1.5462 1.5373 1.1126 1.1054 1.1034 1.1036 1.3591 1.0998 1.5036 1.5185 1.1048 1.1043 1.1034 1.4789 1.0958 1.1019 1.0997 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 5 7 7 10 1 1 1 4 4 8 8 8 8 9 9 12 4 4 4 9 9 21 5 5 6 6 6 6 7 7 23 4 4 4 11 11 15 1 1 2 6 6 6 26 26 27 6 6 16 8 8 17 10 10 10 30 30 31 13 13 17 3 3 14 14 14 14 34 34 35 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 7 10 19 10 19 19 4 8 20 8 20 20 9 12 13 12 13 13 9 21 22 21 22 22 6 14 14 7 23 24 23 24 24 11 15 25 15 25 25 2 10 10 26 27 28 27 28 28 16 29 29 17 18 18 30 31 32 31 32 32 17 33 33 14 16 16 34 35 36 35 36 36 107.75 109.4831 101.7599 107.4641 120.6776 108.7636 107.9005 103.6274 117.9123 105.5495 111.0309 108.5296 109.6722 110.9757 110.15 112.8008 109.4757 107.2693 105.9885 108.4595 111.0195 110.1644 109.212 111.1293 106.8628 109.7914 126.4762 123.7212 114.3996 108.1675 108.026 110.281 108.6631 107.033 101.9001 116.8667 109.2161 112.3249 106.4519 109.4298 121.5442 109.5641 128.8876 109.8064 110.4445 112.3097 108.2093 107.5139 108.4269 123.7929 115.5646 120.6274 119.4239 125.7135 114.8602 110.878 110.8883 110.4106 108.36 107.702 108.4997 121.6215 122.2458 116.1288 121.4531 120.2154 118.3286 108.6373 112.1401 111.3989 110.2652 107.687 106.6177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 11 11 11 5 5 7 7 7 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 7 7 7 19 19 19 1 1 4 4 20 20 9 9 12 12 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 12 12 4 4 4 21 21 21 22 22 22 5 5 6 6 4 4 15 15 25 25 4 4 4 11 11 11 25 25 25 6 6 29 29 8 8 18 18 8 8 8 17 17 17 13 13 33 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 5 5 5 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 4 8 20 2 10 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 11 15 25 11 15 25 11 15 25 6 14 6 14 6 14 5 14 5 14 5 14 7 23 24 7 23 24 7 23 24 26 27 28 26 27 28 26 27 28 16 29 16 29 16 29 6 23 24 6 23 24 6 23 24 17 18 17 18 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 17 33 17 33 3 16 3 16 34 35 36 34 35 36 3 14 3 27.6676 150.7818 -86.3414 175.3959 -5.276 -167.5681 64.8954 -55.7185 -38.7795 -166.316 73.0702 74.4628 -53.0736 -173.6875 -58.4247 -178.4188 63.4068 -175.8921 64.1138 -54.0606 58.7299 -61.2643 -179.4386 34.6226 157.4378 -77.7085 155.9289 -81.2559 43.5978 -78.2932 44.522 169.3756 180.0209 -1.1681 -60.6824 118.1286 59.2536 -121.9354 52.1786 -126.6719 -69.2223 111.9271 172.5793 -6.2712 -49.9986 -173.3274 71.142 71.7973 -51.5315 -167.0621 -173.6272 63.044 -52.4866 -173.8703 -54.6137 66.5577 63.839 -176.9045 -55.7331 -51.5574 67.6992 -171.1294 4.8483 -176.5631 127.3505 -54.0609 -115.7601 62.8285 52.7961 174.9793 -67.9924 173.9117 -63.9051 53.1232 -68.4428 53.7403 170.7686 -175.4359 3.9753 3.219 -177.3698 -19.2528 160.0115 -145.1124 34.152 95.1374 -85.5982 -52.6851 67.7391 -171.9708 64.5675 -175.0082 -54.7181 -177.4309 -57.0067 63.2834 -0.4874 178.7634 -179.0077 0.2431 -178.9806 1.6464 1.5463 -177.8267 165.95 43.819 -75.5907 -14.6153 -136.7462 103.844 177.5495 -3.0695 -1.7448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 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0.000000 5.350632 7.419124 0.000000 2.395815 3.595092 5.914479 0.000000 1.493550 3.539322 5.001301 1.554168 0.000000 3.896530 6.009888 4.250007 2.980739 2.502855 0.000000 3.760191 5.020693 6.405880 1.533395 2.521198 2.631906 0.000000 2.576028 4.818624 3.651472 2.528383 1.513090 1.546149 3.026011 0.000000 4.327351 6.038404 5.416024 2.501716 2.918336 1.581137 1.549915 2.576978 0.000000 2.429363 2.515439 7.099779 1.543498 2.403258 4.418833 2.673723 3.773814 3.965129 0.000000 1.426272 1.238171 6.633245 2.399427 2.358769 4.807790 3.829626 3.708813 4.813780 1.546169 0.000000 4.447384 6.518034 5.208372 3.777519 3.078617 1.573020 3.228559 2.557460 2.575433 4.949752 5.341593 0.000000 5.111809 7.290685 3.623873 4.314527 3.859603 1.511746 3.905919 2.547068 2.490891 5.812364 6.127441 2.463693 0.000000 3.038607 5.246692 2.426885 3.632653 2.581580 2.579202 4.313792 1.377377 3.713272 4.746824 4.330093 3.590896 2.910528 0.000000 3.709960 3.022555 8.129532 2.624909 3.818013 5.593920 3.491949 5.034887 4.825849 1.537264 2.561165 6.277864 6.880844 5.910577 0.000000 5.358149 7.578036 2.390242 5.023825 4.381586 2.533424 4.946361 2.884085 3.621653 6.473677 6.516967 3.513167 1.359143 2.560946 7.528818 0.000000 4.539022 6.724008 1.275636 4.810676 3.932673 2.975387 5.182393 2.488548 4.172708 6.087559 5.800763 4.005078 2.478350 1.503608 7.172529 1.478913 0.000000 2.849751 4.734336 2.822720 4.268951 3.164486 4.011182 5.317822 2.577775 5.017047 4.995488 4.129075 4.886651 4.422027 1.518522 6.077900 3.907027 2.546868 0.000000 2.724017 3.816721 5.551678 1.110651 2.164496 3.256021 2.163441 2.688201 2.708019 2.160961 2.759241 4.401849 4.320901 3.487374 2.754110 4.837151 4.548879 4.044159 0.000000 2.086769 3.900904 5.655548 2.178800 1.110985 2.732362 2.708111 2.157667 3.228607 2.720747 2.785885 2.688877 4.177751 3.296802 4.240404 4.860034 4.557129 3.913953 3.077441 0.000000 4.571138 5.470140 7.212925 2.188964 3.497502 3.570058 1.106124 4.015554 2.180377 3.002851 4.375020 4.218338 4.662943 5.223844 3.323903 5.708630 6.019658 6.184125 2.521936 3.742288 0.000000 4.028786 5.231665 6.996402 2.179760 2.790665 2.970142 1.108320 3.465752 2.206593 2.920507 4.070009 2.989494 4.334861 4.835205 3.889975 5.472005 5.746222 5.827635 3.088948 2.512756 1.778518 0.000000 5.348462 7.027495 6.099532 3.472092 3.895372 2.194786 2.194834 3.515189 1.107050 4.830643 5.798574 2.714993 2.730345 4.619396 5.619855 4.020273 4.865135 6.004078 3.747225 3.996999 2.548384 2.514134 0.000000 4.619855 6.235172 5.178022 2.790036 3.390279 2.193305 2.174319 2.889268 1.107587 4.271102 5.068456 3.513907 2.640274 3.737644 4.890957 3.509986 4.035146 4.981017 2.533937 3.978105 2.453976 3.101488 1.780631 0.000000 2.944776 2.978514 7.736680 2.179573 2.774021 4.677564 2.843092 4.218925 4.255257 1.112551 2.145404 4.856882 6.158814 5.325338 2.176881 6.952650 6.665214 5.653045 3.077417 2.627422 3.208201 2.650914 4.959421 4.793065 0.000000 5.504969 7.517764 5.817918 4.549036 4.087354 2.207887 3.676309 3.513113 2.839201 5.759546 6.320058 1.105428 2.627293 4.487527 6.985698 3.817998 4.638800 5.868827 5.134462 3.698585 4.498990 3.378429 2.527325 3.763455 5.612732 0.000000 4.592472 6.767758 4.858542 4.473462 3.436662 2.214582 4.193098 2.764610 3.542181 5.557698 5.671715 1.103386 2.771357 3.469142 6.978004 3.473755 3.789354 4.643432 5.062676 3.003118 5.232609 3.953987 3.756713 4.368372 5.467419 1.789337 0.000000 4.142107 5.984611 6.018131 3.437342 2.829441 2.238357 2.896923 2.888529 2.810082 4.352336 4.834834 1.103574 3.447680 4.096617 5.712669 4.499173 4.809765 5.210202 4.286468 2.121855 3.890784 2.336825 2.996534 3.864937 4.054744 1.781596 1.790287 0.000000 6.056672 8.176364 4.526078 4.975564 4.710253 2.220316 4.250208 3.538897 2.745200 6.482548 6.978528 2.784830 1.099782 4.009660 7.479525 2.140049 3.482367 5.521747 5.026507 4.907598 4.864518 4.592240 2.529131 2.925255 6.744016 2.484044 3.219259 3.769736 0.000000 3.857667 3.242768 7.783138 2.854358 4.051749 5.705697 3.839520 5.054777 4.937545 2.189591 2.860961 6.628937 6.840847 5.742176 1.104806 7.345300 6.922378 5.826413 2.531872 4.715218 3.627433 4.484720 5.805218 4.759343 3.102464 7.348092 7.308168 6.225155 7.482051 0.000000 4.552751 4.077197 8.693586 2.965316 4.355480 5.759780 3.335980 5.489139 4.738660 2.189321 3.520232 6.381991 7.022537 6.497452 1.104274 7.815895 7.658703 6.866915 3.160879 4.666910 2.859589 3.674667 5.357910 4.825332 2.506254 6.941259 7.206909 5.788166 7.473673 1.791254 0.000000 4.135510 2.793713 8.917176 3.556311 4.529773 6.529148 4.480708 5.857633 5.859508 2.182598 2.775519 7.103240 7.860736 6.672559 1.103390 8.472121 8.012234 6.653716 3.748426 4.844292 4.346369 4.726607 6.647521 5.973954 2.539413 7.854440 7.733957 6.450428 8.494708 1.783088 1.791680 0.000000 6.423186 8.629007 2.606338 6.068718 5.476120 3.538293 5.911913 3.977458 4.498867 7.536919 7.586690 4.393116 2.153425 3.532293 8.539879 1.095773 2.194369 4.739372 5.817739 5.943551 6.599980 6.446142 4.737575 4.287445 8.029376 4.509591 4.293618 5.437206 2.504162 8.303613 8.794755 9.502581 0.000000 3.924021 5.715742 2.298237 5.329590 4.214554 4.706921 6.298084 3.429314 5.828237 6.095863 5.197305 5.546117 4.816322 2.142305 7.149609 4.015021 2.541378 1.101872 5.048761 4.899982 7.164123 6.813567 6.753201 5.730491 6.749162 6.462617 5.157555 6.001094 5.894136 6.841532 7.939536 7.716950 4.646644 0.000000 2.392923 4.198573 3.732535 4.311312 3.021074 4.342217 5.446558 2.852302 5.377448 4.776229 3.706816 4.928567 4.997189 2.184970 5.968767 4.659035 3.391616 1.099746 4.318695 3.557412 6.370889 5.783662 6.359055 5.527414 5.292498 5.987746 4.601457 5.064487 6.080577 5.872842 6.817534 6.409414 5.550385 1.806378 0.000000 2.813449 4.306557 3.406874 4.124668 3.355534 4.472336 5.331667 3.027703 5.178302 4.719085 3.823060 5.536446 4.943338 2.179973 5.573225 4.475317 3.180348 1.105274 3.677120 4.282393 6.056198 5.976902 6.234438 4.971472 5.538903 6.506403 5.467353 5.780806 6.021347 5.161563 6.417323 6.120888 5.290056 1.782069 1.768137 0.000000 0.6948601 0.3192689 0.2460363 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= 211 211 211 211 211 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= 10440 NPrTT= 53082 LenC2= 9662 LenP2D= 32158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.72D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.594997981524 -806.568597567310 0.026400414214 -806.825375049173 -0.256777481863 -806.783751392026 0.041623657147 -806.960465939362 -0.176714547337 -806.989701283949 -0.029235344587 -806.991224101776 -0.001522817827 -806.991925669093 -0.000701567317 -806.991965558893 -0.000039889800 -806.991969323699 -0.000003764806 -806.991719958522 0.000249365177 -806.991720450724 -0.000000492202 -806.991720332094 0.000000118629 -806.991720567841 -0.000000235746 -806.991720600412 -0.000000032571 -806.991720602149 -0.000000001737 -806.991720602244 -0.000000000095 -806.991720602242 0.000000000001 -806.991720602236 0.000000000006 -806.991720602 19 8.039287805544e+02 -4.646629537473e+03 1.652909443984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.85031719e-01 -3.07841989e+00 -1.02237760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008108431 0.003936577 0.002274525 -0.055001742 0.046124527 -0.001222896 0.048179182 0.068457511 -0.008911454 -0.001275430 -0.002731578 0.006249880 0.001632305 -0.000106695 0.000344835 0.007916571 0.004385799 -0.007488268 -0.004638711 -0.005999948 -0.003740798 -0.008035393 -0.022599035 0.006709872 0.000219449 -0.008663145 -0.007131652 0.003025659 -0.002534992 0.000804211 0.033035940 -0.035075091 0.003388255 0.000796799 -0.002052519 0.010418617 -0.016474650 -0.017944861 0.007420667 0.017707728 0.016291534 -0.007040446 -0.011570171 -0.000374442 -0.004956972 0.013827720 0.020526723 -0.006685472 -0.045900226 -0.068460278 0.007721611 -0.006050253 0.021617357 0.008043995 -0.000296633 0.000206132 0.007949013 -0.000940089 -0.006654281 -0.006961030 0.001642220 -0.000667786 -0.001067234 -0.000843975 0.002169221 0.002328717 0.002210718 -0.000048429 0.000905327 -0.000890938 0.001047080 0.000958172 0.003164117 0.003301605 -0.002018512 0.002963635 -0.006024390 -0.001578938 0.002208484 0.003139236 0.001058563 -0.005232663 -0.001436746 0.002715879 0.002720882 -0.004682360 -0.000466768 0.003801036 0.002810878 -0.002222318 -0.000487051 -0.005485700 -0.000860461 -0.002331887 0.000823798 0.001133687 0.003802201 -0.001792777 -0.000488083 0.003499795 -0.003195717 -0.001950987 0.001370914 0.000355665 -0.002990658 -0.001863975 0.001337126 -0.002642878 0.068460278 0.015450140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.008730069855 -807.008742800297 -0.000012730442 -807.008741539414 0.000001260883 -807.008742951456 -0.000001412041 -807.008742987045 -0.000000035589 -807.008742990428 -0.000000003382 -807.008742992731 -0.000000002303 -807.008742992837 -0.000000000106 -807.008742992832 0.000000000005 -807.008742993 9 8.030086410366e+02 -4.608739467426e+03 1.634480048432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13247 0.85913 0.95625 0.92062 1.01344 1.12307 1.25604 0.20379 0.32556 0.44059 1.13254 0.85912 0.98171 0.84313 1.15972 1.17493 1.03941 0.31624 0.30635 0.36775 1.13255 0.85913 0.97711 0.86559 1.21874 1.16300 0.97560 0.36985 0.31493 0.35921 1.17432 0.81401 0.72540 0.56327 0.85228 0.87830 0.89434 0.00861 0.08809 0.09872 1.17440 0.81382 0.73358 0.65892 0.88131 0.73968 0.94113 0.04289 0.09441 0.15338 1.17434 0.81386 0.72094 0.59067 0.87545 0.85847 0.85322 -0.02674 -0.02543 0.02152 1.17427 0.81417 0.72070 0.65511 0.86748 0.87471 0.92542 0.10901 0.12553 0.23096 1.17442 0.81373 0.74770 0.44592 0.87603 0.90991 0.77397 -0.09393 -0.16813 0.16146 1.17433 0.81413 0.72301 0.65787 0.85168 0.89214 0.89993 0.07794 0.18515 0.18710 1.17429 0.81403 0.72272 0.60865 0.88299 0.85512 0.89928 0.05184 0.09219 0.13547 1.17469 0.81385 0.80194 0.28652 0.78817 0.90249 0.72852 0.07318 0.11178 0.16165 1.17427 0.81424 0.72443 0.72010 0.92901 0.91875 0.84971 0.23308 0.23582 0.14073 1.17448 0.81392 0.75883 0.50155 0.88665 0.94852 0.73728 0.01710 0.13777 0.20488 1.17444 0.81372 0.74848 0.52843 0.88377 0.91666 0.76235 0.01623 -0.05781 0.21576 1.17422 0.81432 0.72457 0.70503 0.90282 0.92897 0.88283 0.19472 0.21852 0.17425 1.17442 0.81398 0.75521 0.56033 0.92818 0.90664 0.77490 0.17101 0.07544 0.23167 1.17458 0.81379 0.78714 0.38929 0.89113 0.88387 0.70944 0.07152 0.04820 0.17501 1.17415 0.81429 0.72169 0.72640 0.95090 0.86088 0.93194 0.21248 0.16772 0.23090 0.51266 0.22477 0.51523 0.23958 0.51242 0.25331 0.51323 0.28165 0.51393 0.27170 0.51224 0.25273 0.50836 0.23773 0.51051 0.26486 0.50874 0.23904 0.51390 0.26541 0.51465 0.24764 0.50909 0.26775 0.51044 0.27223 0.50697 0.24103 0.50986 0.23284 0.50491 0.22923 0.50723 0.24275 0.50678 0.25827 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.230978 -0.180898 -0.235705 -0.097337 -0.233528 0.143709 -0.497359 0.358938 -0.463284 -0.236588 0.157211 -0.740134 -0.180964 -0.002014 -0.720260 -0.391782 0.056027 -0.791353 0.262568 0.245190 0.234271 0.205116 0.214362 0.235029 0.253905 0.224631 0.252218 0.220687 0.237705 0.223154 0.217338 0.251999 0.257298 0.265862 0.250014 0.234951 0.00000 -4.34062716e-01 -3.23218493e+00 1.00184538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1033 -8.2154 0.2546 8.2931 -124.3444 -113.5284 -104.5342 -0.3628 5.7384 -0.5530 -10.2087 0.6073 9.6014 -0.3628 5.7384 -0.5530 4.4077 -21.3905 0.7699 10.5082 -94.4781 -0.3795 -4.9281 2.9467 0.6838 14.9467 -4099.6493 -1714.8503 -479.6432 -40.1528 31.0317 -36.8245 16.4744 -18.7044 8.0091 -1090.0205 -719.0538 -367.0787 24.6407 30.9736 -7.4426 0 -807.008743 7.816E-9 4.877E-5 -7.5899397,0.451512,7.1384277,-0.2697296,4.2663703,-0.4111554 C01 [X(C15H18O3)] -0.4340627 -3.2321849 0.1001845 @ 0.000056839 -0.000016356 0.000027036 -0.000217553 0.000152760 0.000020000 0.000023121 -0.000001803 0.000012955 -0.000045848 0.000051302 -0.000034845 -0.000062130 0.000048556 0.000068816 0.000053348 -0.000009506 0.000193439 -0.000025752 -0.000024396 -0.000040358 0.000064501 0.000027248 -0.000038740 -0.000022089 -0.000072752 -0.000088341 0.000033659 -0.000092836 0.000045385 0.000188871 -0.000088181 -0.000047633 -0.000023460 0.000054986 -0.000088067 -0.000002925 0.000052892 -0.000007113 -0.000064035 -0.000041071 -0.000033820 -0.000045620 0.000011714 -0.000025751 0.000012713 0.000001781 -0.000016129 0.000043111 -0.000026859 -0.000026916 -0.000038712 0.000040372 0.000035928 0.000003933 -0.000016843 0.000023509 0.000034891 -0.000037624 -0.000022465 0.000003064 0.000007148 0.000012624 0.000005606 0.000017192 0.000012056 0.000015711 -0.000002352 0.000018671 -0.000015007 0.000002985 0.000025324 0.000001907 0.000015629 -0.000027220 0.000004329 -0.000016381 0.000009519 -0.000000263 -0.000006497 0.000011696 -0.000017861 0.000000242 0.000013181 0.000003458 -0.000006127 0.000000729 0.000025472 -0.000006347 -0.000005042 -0.000010372 -0.000007716 0.000015113 -0.000001223 0.000015536 0.000007945 0.000007041 -0.000011195 -0.000009322 0.000012882 -0.000006454 -0.000006290 0.000004460 0.000002134 -0.000013216 -0.000006068 -0.000011183 -0.000022656 228.1586999999999 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000221071 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6195.inp" -scrdir="/scratch/" chk=000221071-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 000221071 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000214 0.000050 0.018476 0.006340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.860150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.2420576598 216 504 216 66 66 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327031 0.000000 5.350632 7.419124 0.000000 2.395815 3.595092 5.914478 0.000000 1.493551 3.539323 5.001300 1.554168 0.000000 3.896531 6.009889 4.250006 2.980739 2.502855 0.000000 3.760191 5.020694 6.405879 1.533395 2.521198 2.631906 0.000000 2.576028 4.818624 3.651472 2.528384 1.513090 1.546149 3.026011 0.000000 4.327350 6.038403 5.416024 2.501715 2.918335 1.581137 1.549914 2.576978 0.000000 2.429363 2.515440 7.099779 1.543498 2.403259 4.418833 2.673723 3.773814 3.965129 0.000000 1.426272 1.238172 6.633244 2.399426 2.358769 4.807790 3.829626 3.708813 4.813779 1.546169 0.000000 4.447384 6.518034 5.208372 3.777518 3.078617 1.573020 3.228559 2.557461 2.575433 4.949752 5.341593 0.000000 5.111808 7.290684 3.623872 4.314526 3.859602 1.511745 3.905919 2.547068 2.490891 5.812364 6.127440 2.463693 0.000000 3.038608 5.246692 2.426884 3.632653 2.581580 2.579202 4.313792 1.377377 3.713271 4.746824 4.330093 3.590896 2.910527 0.000000 3.709960 3.022556 8.129531 2.624909 3.818013 5.593920 3.491948 5.034887 4.825848 1.537264 2.561165 6.277863 6.880843 5.910577 0.000000 5.358149 7.578036 2.390242 5.023825 4.381586 2.533424 4.946361 2.884085 3.621653 6.473677 6.516967 3.513168 1.359143 2.560945 7.528818 0.000000 4.539022 6.724008 1.275635 4.810676 3.932673 2.975387 5.182394 2.488548 4.172708 6.087559 5.800763 4.005079 2.478350 1.503608 7.172529 1.478914 0.000000 2.849752 4.734336 2.822719 4.268952 3.164487 4.011182 5.317823 2.577774 5.017046 4.995488 4.129075 4.886651 4.422026 1.518522 6.077900 3.907026 2.546868 0.000000 2.724017 3.816721 5.551678 1.110651 2.164496 3.256021 2.163442 2.688202 2.708019 2.160961 2.759240 4.401849 4.320901 3.487374 2.754110 4.837151 4.548879 4.044159 0.000000 2.086770 3.900905 5.655548 2.178800 1.110985 2.732362 2.708111 2.157667 3.228606 2.720748 2.785885 2.688877 4.177750 3.296802 4.240404 4.860034 4.557130 3.913953 3.077442 0.000000 4.571138 5.470140 7.212925 2.188963 3.497501 3.570058 1.106124 4.015554 2.180377 3.002851 4.375019 4.218337 4.662942 5.223844 3.323903 5.708630 6.019658 6.184124 2.521936 3.742288 0.000000 4.028787 5.231665 6.996402 2.179759 2.790665 2.970142 1.108320 3.465753 2.206593 2.920507 4.070008 2.989494 4.334861 4.835205 3.889975 5.472005 5.746222 5.827635 3.088949 2.512756 1.778517 0.000000 5.348463 7.027495 6.099531 3.472092 3.895371 2.194786 2.194833 3.515189 1.107050 4.830643 5.798573 2.714993 2.730345 4.619396 5.619855 4.020273 4.865135 6.004078 3.747225 3.996999 2.548384 2.514134 0.000000 4.619856 6.235172 5.178021 2.790036 3.390279 2.193306 2.174319 2.889268 1.107588 4.271101 5.068456 3.513908 2.640274 3.737644 4.890957 3.509986 4.035147 4.981017 2.533937 3.978105 2.453976 3.101488 1.780631 0.000000 2.944775 2.978514 7.736679 2.179573 2.774022 4.677564 2.843092 4.218925 4.255256 1.112550 2.145403 4.856883 6.158813 5.325338 2.176880 6.952651 6.665214 5.653045 3.077417 2.627423 3.208201 2.650914 4.959421 4.793065 0.000000 5.504969 7.517764 5.817917 4.549036 4.087354 2.207887 3.676309 3.513113 2.839201 5.759546 6.320057 1.105428 2.627292 4.487526 6.985698 3.817997 4.638800 5.868826 5.134462 3.698585 4.498990 3.378429 2.527325 3.763455 5.612733 0.000000 4.592473 6.767758 4.858541 4.473462 3.436662 2.214582 4.193097 2.764610 3.542181 5.557698 5.671715 1.103385 2.771357 3.469142 6.978004 3.473755 3.789354 4.643433 5.062676 3.003117 5.232608 3.953987 3.756713 4.368372 5.467419 1.789336 0.000000 4.142107 5.984611 6.018130 3.437342 2.829440 2.238357 2.896923 2.888529 2.810082 4.352336 4.834834 1.103573 3.447680 4.096617 5.712670 4.499173 4.809766 5.210202 4.286468 2.121854 3.890784 2.336826 2.996535 3.864937 4.054745 1.781596 1.790287 0.000000 6.056672 8.176364 4.526078 4.975564 4.710253 2.220316 4.250209 3.538897 2.745201 6.482548 6.978528 2.784830 1.099782 4.009660 7.479525 2.140049 3.482366 5.521746 5.026507 4.907598 4.864518 4.592240 2.529131 2.925256 6.744016 2.484043 3.219258 3.769736 0.000000 3.857667 3.242769 7.783137 2.854358 4.051749 5.705697 3.839520 5.054777 4.937544 2.189591 2.860961 6.628937 6.840847 5.742176 1.104806 7.345300 6.922378 5.826413 2.531872 4.715218 3.627432 4.484720 5.805217 4.759342 3.102463 7.348092 7.308168 6.225155 7.482051 0.000000 4.552751 4.077197 8.693585 2.965316 4.355480 5.759781 3.335980 5.489140 4.738659 2.189320 3.520232 6.381991 7.022537 6.497453 1.104274 7.815895 7.658704 6.866915 3.160879 4.666910 2.859589 3.674667 5.357910 4.825332 2.506254 6.941259 7.206909 5.788166 7.473674 1.791255 0.000000 4.135510 2.793713 8.917176 3.556311 4.529773 6.529148 4.480708 5.857634 5.859508 2.182598 2.775519 7.103240 7.860735 6.672560 1.103391 8.472120 8.012235 6.653716 3.748426 4.844293 4.346369 4.726607 6.647521 5.973953 2.539412 7.854440 7.733957 6.450428 8.494709 1.783088 1.791680 0.000000 6.423187 8.629007 2.606338 6.068718 5.476120 3.538292 5.911913 3.977457 4.498867 7.536919 7.586690 4.393116 2.153425 3.532293 8.539879 1.095773 2.194370 4.739372 5.817740 5.943550 6.599980 6.446142 4.737575 4.287445 8.029376 4.509590 4.293619 5.437206 2.504161 8.303613 8.794756 9.502581 0.000000 3.924021 5.715742 2.298237 5.329590 4.214554 4.706921 6.298084 3.429313 5.828236 6.095863 5.197305 5.546117 4.816321 2.142305 7.149609 4.015021 2.541378 1.101871 5.048761 4.899982 7.164122 6.813567 6.753201 5.730491 6.749162 6.462617 5.157555 6.001093 5.894136 6.841532 7.939536 7.716950 4.646644 0.000000 2.392923 4.198574 3.732534 4.311312 3.021075 4.342217 5.446559 2.852301 5.377447 4.776230 3.706816 4.928567 4.997189 2.184971 5.968767 4.659036 3.391617 1.099746 4.318696 3.557413 6.370889 5.783663 6.359055 5.527414 5.292498 5.987746 4.601458 5.064487 6.080577 5.872843 6.817534 6.409414 5.550385 1.806377 0.000000 2.813450 4.306557 3.406873 4.124669 3.355534 4.472336 5.331667 3.027703 5.178302 4.719086 3.823061 5.536447 4.943337 2.179973 5.573226 4.475317 3.180348 1.105274 3.677120 4.282394 6.056199 5.976903 6.234438 4.971472 5.538904 6.506403 5.467354 5.780806 6.021347 5.161564 6.417324 6.120889 5.290057 1.782068 1.768137 0.000000 C15H18O3 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6948601 0.3192689 0.2460363 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= 10440 NPrTT= 53082 LenC2= 9662 LenP2D= 32158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.72D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.618423639731 -806.498978691489 0.119444948242 -806.808270119371 -0.309291427882 -806.833399075900 -0.025128956529 -806.988040195452 -0.154641119552 -807.003827590273 -0.015787394821 -807.007951403852 -0.004123813580 -807.008654685192 -0.000703281340 -807.008719365791 -0.000064680599 -807.008726413802 -0.000007048011 -807.008746102215 -0.000019688413 -807.008746470219 -0.000000368004 -807.008746420060 0.000000050159 -807.008746702358 -0.000000282298 -807.008746758933 -0.000000056574 -807.008746763421 -0.000000004488 -807.008746763689 -0.000000000268 -807.008746763800 -0.000000000111 -807.008746763809 -0.000000000010 -807.008746764 19 8.030086426106e+02 -4.608739538563e+03 1.634480091528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754381. 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= 23436 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= 9.90D-15 1.00D-09 XBig12= 3.27D+02 1.15D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.46D+02 2.74D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 3.35D-01 6.64D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.75D-04 1.30D-03. 68 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.98D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 2.65D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 2.02D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 508 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.889 11.476 180.990 -6.672 -6.425 114.146 347.903 65.759 379.171 -32.090 -34.770 202.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3013.200S Tue Dec 5 02:59:48 2017 -18.81165 -18.77030 -18.74379 -10.03427 -9.98294 -9.98053 -9.95489 -9.94247 -9.94082 -9.93734 -9.93325 -9.92748 -9.92739 -9.92697 -9.91835 -9.91558 -9.90628 -9.87361 -1.01263 -0.95020 -0.93533 -0.81172 -0.77242 -0.73106 -0.72806 -0.69201 -0.67791 -0.63680 -0.61612 -0.61079 -0.57783 -0.55282 -0.54251 -0.52573 -0.50435 -0.47300 -0.45379 -0.44439 -0.43693 -0.43151 -0.42028 -0.40814 -0.39819 -0.38875 -0.38424 -0.37742 -0.36949 -0.36760 -0.36589 -0.36404 -0.35202 -0.34549 -0.33746 -0.33358 -0.32489 -0.32198 -0.31972 -0.31671 -0.31235 -0.30020 -0.28750 -0.26329 -0.24765 -0.23255 -0.22654 -0.19600 -0.10164 -0.05708 -0.04706 0.02943 0.04849 0.05618 0.06390 0.07523 0.08112 0.09043 0.09842 0.10410 0.10928 0.11363 0.11770 0.12266 0.12685 0.13088 0.13615 0.14744 0.15043 0.15264 0.15994 0.16587 0.17174 0.17572 0.17996 0.18563 0.19037 0.19759 0.20117 0.20690 0.21366 0.21456 0.22078 0.22977 0.23514 0.23985 0.24862 0.25757 0.26262 0.27339 0.28144 0.29099 0.29577 0.29800 0.31363 0.31665 0.32807 0.33416 0.34299 0.35476 0.36070 0.36128 0.37008 0.37229 0.38602 0.39281 0.40603 0.40889 0.41473 0.41940 0.42280 0.43463 0.44235 0.45443 0.46392 0.46713 0.47495 0.47927 0.49017 0.50316 0.51137 0.51278 0.54175 0.56339 0.56976 0.57200 0.59392 0.61402 0.62888 0.64040 0.64489 0.67275 0.69744 0.73041 0.73497 0.76685 0.78212 0.78778 0.79646 0.81885 0.83384 0.84995 0.87816 0.88714 0.89838 0.90990 0.92414 0.93791 0.94275 0.95933 0.98121 0.98889 0.99939 1.01766 1.03811 1.05507 1.07841 1.08633 1.09107 1.10081 1.11543 1.12350 1.14181 1.15743 1.16555 1.17436 1.17492 1.20702 1.22123 1.24587 1.30046 1.31444 1.34660 1.37083 1.44884 1.47648 1.52492 1.67632 1.70626 1.82747 22.33380 22.43883 22.50892 22.53380 22.56394 22.57254 22.58685 22.62137 22.63076 22.65399 22.66248 22.67987 22.69468 22.72158 22.78985 41.52038 41.56324 41.56812 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.230969 -0.180906 -0.235698 -0.097336 -0.233535 0.143638 -0.497387 0.358966 -0.463230 -0.236603 0.157217 -0.740112 -0.180948 -0.001992 -0.720251 -0.391780 0.055993 -0.791343 0.262577 0.245191 0.234270 0.205118 0.214360 0.235014 0.253914 0.224631 0.252215 0.220683 0.237698 0.223154 0.217339 0.252000 0.257296 0.265861 0.250007 0.234948 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.230969 -0.180906 -0.235698 0.165241 0.011655 0.143638 -0.057999 0.358966 -0.013857 0.017311 0.157217 -0.042583 0.056750 -0.001992 -0.027758 -0.134484 0.055993 -0.040527 0.00000 -4.67778261e-01 -3.22858902e+00 5.13386161e-02 2.02889493e+02 1.14762548e+01 1.80990328e+02 -6.67167214e+00 -6.42462017e+00 1.14145594e+02 -15.7701 -9.8533 -0.0005 0.0001 0.0003 3.9536 44.0097 53.0998 60.5320 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 43.8416 53.0191 60.4264 78.7676 102.4459 159.4170 175.3930 191.5764 205.4594 210.1765 229.2975 242.1502 285.5541 292.2335 307.0465 331.3367 354.3983 367.0692 405.7204 426.0743 466.7779 479.3316 495.6084 520.9460 541.1820 564.1731 619.2606 623.3784 661.8241 685.0349 717.4608 722.8627 779.9381 816.5485 835.8649 852.3163 885.7892 898.2245 906.0989 939.4546 955.2019 985.0269 998.9775 1000.9419 1005.2335 1035.9280 1038.4816 1060.9880 1075.2074 1102.2046 1112.3722 1119.9253 1135.9694 1138.1296 1150.7653 1161.5566 1186.0995 1201.5949 1227.4667 1256.4431 1284.7281 1290.5946 1295.3535 1312.1152 1319.0550 1330.6896 1353.4136 1360.3185 1374.7791 1391.2503 1395.1320 1400.5083 1454.6928 1455.7158 1468.0111 1471.8577 1477.2766 1478.4450 1478.8584 1481.4178 1548.8664 1620.7967 1661.9628 1711.9448 2946.1698 2950.8093 2973.5989 2982.1072 2984.5766 2987.8737 2991.3100 3000.6082 3038.1732 3050.7155 3079.5238 3084.1038 3087.8021 3093.1265 3096.3912 3097.3603 3125.2432 3154.1935 3.5216 1.1823 4.1684 4.2371 4.6160 3.1535 2.6598 1.0715 1.7010 4.4764 3.1762 1.9688 2.7227 3.2066 4.0405 2.6131 3.5603 4.0620 3.8782 3.6977 3.6128 3.4930 3.6931 3.5929 4.4056 5.0928 3.1209 5.8084 5.6825 4.2369 3.0919 4.2951 3.7471 2.5270 1.8967 1.9212 2.9856 2.2391 2.0945 2.4105 2.1811 2.3496 1.3947 1.9910 1.9943 1.5227 2.3477 2.5938 2.2788 1.7981 2.8170 2.3315 2.0333 1.6399 1.9855 2.1731 1.9275 1.5534 1.6029 1.4007 1.6679 1.4192 2.1562 1.4725 1.4960 1.4020 1.5352 1.6238 1.7746 1.3644 1.2118 1.2030 1.0744 1.0765 1.0879 1.0455 1.0615 1.0529 1.0574 1.0602 8.9776 8.8103 7.9022 12.3753 1.0804 1.0814 1.0785 1.0615 1.0508 1.0508 1.0359 1.0398 1.1000 1.1034 1.0990 1.0936 1.1004 1.0883 1.1000 1.0997 1.1000 1.0970 0.0040 0.0020 0.0090 0.0155 0.0285 0.0472 0.0482 0.0232 0.0423 0.1165 0.0984 0.0680 0.1308 0.1613 0.2244 0.1690 0.2635 0.3225 0.3761 0.3955 0.4638 0.4729 0.5345 0.5745 0.7602 0.9551 0.7051 1.3299 1.4665 1.1714 0.9377 1.3223 1.3430 0.9927 0.7808 0.8223 1.3802 1.0644 1.0132 1.2535 1.1725 1.3432 0.8201 1.1753 1.1874 0.9628 1.4917 1.7203 1.5522 1.2870 2.0537 1.7229 1.5459 1.2515 1.5491 1.7275 1.5977 1.3214 1.4229 1.3028 1.6220 1.3928 2.1316 1.4936 1.5336 1.4627 1.6569 1.7704 1.9761 1.5560 1.3897 1.3903 1.3395 1.3441 1.3813 1.3345 1.3649 1.3560 1.3626 1.3709 12.6893 13.6363 12.8601 21.3690 5.5251 5.5477 5.6184 5.5617 5.5149 5.5270 5.4610 5.5162 5.9821 6.0505 6.1407 6.1286 6.1816 6.1344 6.2140 6.2162 6.3299 6.4303 0.1830 0.6860 1.2805 3.6563 1.0718 0.3118 1.1550 0.3122 1.1406 1.6534 1.6066 0.5296 0.7417 3.6839 1.0425 0.9766 2.3280 11.1985 0.9205 0.2140 1.2068 5.3713 4.5278 2.5726 1.1315 7.6235 0.7504 3.4369 2.8196 1.3999 7.0466 2.0484 12.9408 3.2575 41.8255 5.0882 55.3036 3.6278 3.9233 66.7195 96.5360 33.7565 16.2831 62.4646 6.6972 2.0096 12.6561 15.8762 49.7868 16.9940 5.9040 28.4651 23.7743 0.8015 4.2527 19.2389 7.6213 5.5672 14.6597 3.5916 6.8046 1.4961 29.8199 3.3465 0.8827 1.0277 0.7487 4.4961 18.5219 15.6822 14.7231 36.5011 41.5297 4.8281 9.7831 9.9682 14.1926 15.0248 11.0780 7.9236 175.1592 9.9383 61.4974 347.2132 16.3023 2.4715 6.9526 32.0472 5.4677 63.1921 23.5180 13.2534 24.2535 44.5753 23.9425 12.3549 25.6483 18.6317 23.5152 14.8945 2.8727 15.0578 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.04 -0.12 -0.01 0.02 -0.12 0.08 0.01 0.17 -0.03 -0.03 0.02 0.00 0.03 -0.05 -0.01 0.01 -0.07 -0.03 -0.02 0.06 0.00 0.02 -0.05 -0.04 -0.01 -0.01 -0.02 -0.02 0.07 -0.02 0.01 -0.06 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