Gaussian 09 GINC-KIMIK2024 CBGUSER 000108464 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,11,10,9,12,7,8,5,4,3,2,6,1/CRV:1.3,2.3/rA:34OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2s5;s5s6;s3;s4;s9s10;s6;s12;s13;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16417.inp" -scrdir="/scratch/" chk=000108464.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108464 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R35 R36 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 6 31 3 6 7 15 4 9 16 5 10 17 7 8 18 8 12 19 20 21 22 11 23 24 11 25 26 27 28 13 29 30 14 32 33 34 1.4317 0.9718 1.5427 1.5538 1.5399 1.0931 1.5488 1.531 1.0934 1.5446 1.5301 1.0964 1.5302 1.5465 1.0921 1.5478 1.5235 1.0953 1.0932 1.0951 1.0962 1.5209 1.0954 1.0946 1.5212 1.0945 1.0959 1.0937 1.0964 1.4982 1.0987 1.0941 1.3378 1.0868 1.0845 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 6 6 7 2 2 2 4 4 9 3 3 3 5 5 10 4 4 4 7 7 8 1 1 1 2 2 8 2 2 2 5 5 19 5 5 5 6 6 21 3 3 3 11 11 23 4 4 4 11 11 25 9 9 9 10 10 27 6 6 6 13 13 29 12 12 14 13 13 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 31 6 7 15 7 15 15 4 9 16 9 16 16 5 10 17 10 17 17 7 8 18 8 18 18 2 8 12 8 12 12 5 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 14 32 32 33 34 34 108.6642 110.945 102.0399 114.4865 100.2955 114.5707 112.9236 102.7608 115.4386 113.112 105.8828 111.1185 108.1932 102.9692 105.9168 110.9724 115.0296 111.6848 109.8985 102.6917 108.5704 114.0417 101.3871 115.5367 113.3596 107.7692 109.382 107.4001 102.6594 115.8824 113.5052 93.5259 113.6568 113.9943 113.0762 113.7952 108.3697 102.9912 111.0198 110.2362 113.0329 111.1273 108.3778 103.9078 112.0876 111.6248 110.3859 111.719 107.186 104.2591 111.6458 111.7717 111.6916 110.2668 107.2677 103.4131 112.3275 110.2538 112.3145 110.2343 108.2584 111.3492 108.5444 112.2675 109.1291 109.5281 105.829 123.9557 117.8535 118.1535 120.3985 121.6238 117.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 31 31 31 6 6 6 7 7 7 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 2 2 2 9 9 9 16 16 16 2 2 2 4 4 4 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 5 5 5 17 17 17 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 18 18 18 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 8 8 8 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 29 29 30 30 12 12 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 2 8 12 4 9 16 4 9 16 4 9 16 1 8 12 1 8 12 1 8 12 5 19 20 5 19 20 5 19 20 5 10 17 5 10 17 5 10 17 11 23 24 11 23 24 11 23 24 7 8 18 7 8 18 7 8 18 11 25 26 11 25 26 11 25 26 2 19 20 2 19 20 2 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 13 29 30 13 29 30 13 29 30 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 14 32 14 32 14 32 33 34 33 34 51.5649 162.4628 -73.9424 -69.4559 175.8072 50.4327 36.6439 -78.093 156.5325 158.9718 44.2349 -81.1396 -175.2564 69.3295 -54.9566 77.494 -37.92 -162.2061 -43.7275 -159.1415 76.5724 -56.0204 -173.1315 62.0071 58.1992 -58.9119 176.2268 -179.4108 63.4781 -61.3832 -1.6713 -122.8124 117.9558 119.8182 -1.3229 -120.5547 -122.9312 115.9277 -3.3041 138.0846 18.8905 -101.3674 25.1522 -94.0419 145.7002 -94.0453 146.7605 26.5026 -34.1357 72.6719 -159.8913 80.5805 -172.6118 -45.175 -153.2687 -46.4611 80.9757 -23.0286 -143.7689 96.0729 -136.028 103.2318 -16.9265 96.9082 -23.8321 -143.9904 54.9986 172.5946 -63.1941 -57.2335 60.3626 -175.4261 179.7777 -62.6262 61.5851 -72.7544 48.4983 168.6063 34.9491 156.2017 -83.6902 159.4204 -79.3269 40.7811 -112.2467 127.8798 5.7685 1.9958 -117.8777 120.011 127.8394 7.966 -114.1454 58.9682 -61.1795 -177.8109 -61.531 178.3212 61.6898 -179.9979 59.8543 -56.7771 -39.691 -161.0175 78.1479 80.6592 -40.6672 -161.5018 -160.1754 78.4981 -42.3364 38.9227 160.2579 -78.9299 159.6324 -79.0324 41.7798 -81.1963 40.1389 160.9511 -121.8469 60.4174 -2.045 -179.7806 113.3811 -64.3545 -178.896 1.1982 -1.1667 178.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 7750 NPrTT= 38580 LenC2= 7409 LenP2D= 25495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00375 0.00455 0.00626 0.00723 0.00854 0.01656 0.01674 0.01800 0.02247 0.02449 0.02838 0.02928 0.02972 0.03167 0.03281 0.03843 0.04111 0.04351 0.04388 0.04465 0.04564 0.04764 0.04900 0.05079 0.05163 0.05190 0.05386 0.05505 0.05568 0.05624 0.05753 0.06000 0.06094 0.06524 0.06559 0.06797 0.06930 0.06973 0.07080 0.07118 0.07780 0.08265 0.08754 0.08987 0.09076 0.09718 0.10587 0.10915 0.11141 0.12977 0.13611 0.15635 0.16007 0.16027 0.16191 0.16479 0.18630 0.21234 0.21871 0.21987 0.22197 0.23557 0.24399 0.25489 0.26810 0.27393 0.27977 0.28380 0.28982 0.29130 0.29793 0.30670 0.32985 0.33927 0.34028 0.34083 0.34106 0.34139 0.34173 0.34224 0.34275 0.34290 0.34343 0.34371 0.34413 0.34463 0.34557 0.34606 0.34931 0.35177 0.35445 0.35604 0.38722 0.52377 0.58342 RFO step: Lambda=-1.02008251D-07. 1 2 0.00055632 0.00000021 0.00000019 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.80533 1.87969 2.94833 2.96689 2.94365 2.08561 3.00086 2.94294 2.08891 2.94973 2.94061 2.09196 2.94264 2.94590 2.08465 2.96122 2.94436 2.08365 2.08601 2.08918 2.08549 2.93138 2.09314 2.08884 2.93173 2.08812 2.09394 2.08905 2.09406 2.86290 2.09104 2.09088 2.56909 2.08112 2.07134 2.07398 1.87491 1.92357 1.77874 1.98990 1.74882 1.97266 2.02738 1.79957 2.01408 1.95130 1.84630 1.94641 1.90171 1.79178 1.84573 1.94713 2.02659 1.92879 1.91872 1.78329 1.89173 1.98721 1.76214 2.02980 1.98578 1.91051 1.84831 1.88659 1.78963 2.03034 1.98902 1.64614 1.95736 1.98287 1.97434 1.98643 1.90710 1.81364 1.96440 1.94823 1.95899 1.88548 1.89167 1.82442 1.92525 1.96224 1.91231 1.96827 1.87168 1.82842 1.96288 1.92077 1.96832 1.91184 1.87175 1.80392 1.97271 1.91831 1.97389 1.91801 1.87663 1.96472 1.87162 1.91042 1.91833 1.92244 1.87348 2.17713 2.03113 2.07428 2.12397 2.11947 2.03949 1.34562 -3.01977 -0.88170 -1.23122 3.04801 0.86180 0.61353 -1.39043 2.70655 2.81202 0.80806 -1.37814 -3.12690 1.19973 -0.98279 1.29150 -0.66506 -2.84758 -0.87756 -2.83412 1.26655 -0.96876 -3.01293 1.09689 1.01000 -1.03417 3.07565 3.14076 1.09659 -1.07677 -0.00115 -2.13305 2.06453 2.12056 -0.01135 -2.09695 -2.09754 2.05375 -0.03186 2.39781 0.34356 -1.74463 0.42083 -1.63342 2.56158 -1.67380 2.55514 0.46695 -0.61251 1.23870 -2.81562 1.39175 -3.04023 -0.81136 -2.69105 -0.83985 1.38902 -0.40268 -2.54649 1.65106 -2.37618 1.76319 -0.32245 1.70155 -0.44226 -2.52790 0.97098 3.00110 -1.09176 -0.97936 1.05075 -3.04211 -3.13710 -1.10699 1.08333 -1.27967 0.84399 2.97575 0.58616 2.70982 -1.44161 2.77383 -1.38570 0.74607 -1.95420 2.20173 0.11716 0.04815 -2.07910 2.11951 2.25755 0.13029 -1.95428 1.12425 -0.98769 -3.01477 -1.03228 3.13896 1.11188 -3.10945 1.06180 -0.96529 -0.67330 -2.81335 1.37322 1.38979 -0.75026 -2.84688 -2.81011 1.33302 -0.76360 0.66709 2.80635 -1.37964 2.80737 -1.33655 0.76064 -1.39272 0.74654 2.84373 -1.81676 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0.00002 0.00006 0.00009 0.00007 0.00007 0.00002 0.00001 0.00001 0.00006 0.00005 0.00005 0.00051 0.00049 0.00017 0.00015 0.00044 0.00041 -0.00011 -0.00017 -0.00008 -0.00015 2.80549 1.87972 2.94838 2.96674 2.94362 2.08561 3.00089 2.94295 2.08892 2.94976 2.94057 2.09193 2.94259 2.94575 2.08466 2.96128 2.94446 2.08363 2.08595 2.08915 2.08550 2.93133 2.09312 2.08881 2.93173 2.08809 2.09395 2.08903 2.09405 2.86275 2.09108 2.09085 2.56902 2.08115 2.07132 2.07398 1.87483 1.92319 1.77899 1.98982 1.74886 1.97266 2.02758 1.79953 2.01401 1.95135 1.84632 1.94636 1.90178 1.79178 1.84571 1.94712 2.02666 1.92865 1.91881 1.78331 1.89180 1.98719 1.76208 2.02975 1.98581 1.91065 1.84831 1.88652 1.78960 2.03023 1.98909 1.64614 1.95740 1.98291 1.97421 1.98634 1.90722 1.81365 1.96450 1.94829 1.95896 1.88534 1.89168 1.82444 1.92514 1.96230 1.91225 1.96833 1.87169 1.82839 1.96285 1.92078 1.96829 1.91190 1.87177 1.80395 1.97268 1.91830 1.97389 1.91803 1.87663 1.96448 1.87137 1.91053 1.91853 1.92256 1.87355 2.17718 2.03109 2.07426 2.12404 2.11949 2.03940 1.34383 -3.02152 -0.88339 -1.23175 3.04750 0.86121 0.61303 -1.39090 2.70599 2.81189 0.80796 -1.37833 -3.12650 1.20008 -0.98244 1.29172 -0.66488 -2.84741 -0.87760 -2.83421 1.26646 -0.96846 -3.01250 1.09710 1.00998 -1.03406 3.07554 3.14086 1.09682 -1.07677 -0.00064 -2.13261 2.06487 2.12098 -0.01099 -2.09669 -2.09703 2.05418 -0.03152 2.39743 0.34328 -1.74489 0.42052 -1.63363 2.56139 -1.67411 2.55493 0.46676 -0.61285 1.23833 -2.81591 1.39142 -3.04059 -0.81164 -2.69132 -0.84015 1.38880 -0.40294 -2.54668 1.65085 -2.37647 1.76297 -0.32268 1.70132 -0.44243 -2.52808 0.97096 3.00107 -1.09180 -0.97945 1.05066 -3.04222 -3.13716 -1.10705 1.08326 -1.27949 0.84419 2.97607 0.58637 2.71005 -1.44126 2.77396 -1.38555 0.74633 -1.95459 2.20124 0.11678 0.04792 -2.07945 2.11928 2.25720 0.12984 -1.95462 1.12452 -0.98735 -3.01443 -1.03207 3.13924 1.11216 -3.10918 1.06213 -0.96495 -0.67316 -2.81321 1.37340 1.38980 -0.75025 -2.84683 -2.81009 1.33304 -0.76354 0.66718 2.80643 -1.37957 2.80740 -1.33654 0.76065 -1.39266 0.74658 2.84378 -1.81624 1.28587 0.26842 -2.91265 2.32947 -0.85160 3.11387 -0.05312 0.01266 3.12885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000014 0.002508 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663537e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 6 31 3 6 7 15 4 9 16 5 10 17 7 8 18 8 12 19 20 21 22 11 23 24 11 25 26 27 28 13 29 30 14 32 33 34 1.4845 0.9947 1.5602 1.57 1.5577 1.1037 1.588 1.5573 1.1054 1.5609 1.5561 1.107 1.5572 1.5589 1.1031 1.567 1.5581 1.1026 1.1039 1.1055 1.1036 1.5512 1.1076 1.1054 1.5514 1.105 1.1081 1.1055 1.1081 1.515 1.1065 1.1064 1.3595 1.1013 1.0961 1.0975 -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 = -0.0001|-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 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 6 3 3 3 6 6 7 2 2 2 4 4 9 3 3 3 5 5 10 4 4 4 7 7 8 1 1 1 2 2 8 2 2 2 5 5 19 5 5 5 6 6 21 3 3 3 11 11 23 4 4 4 11 11 25 9 9 9 10 10 27 6 6 6 13 13 29 12 12 14 13 13 33 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 31 6 7 15 7 15 15 4 9 16 9 16 16 5 10 17 10 17 17 7 8 18 8 18 18 2 8 12 8 12 12 5 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 14 32 32 33 34 34 107.4242 110.2124 101.9145 114.013 100.1998 113.0253 116.1602 103.1079 115.3981 111.8015 105.7849 111.5209 108.9597 102.6612 105.7526 111.5623 116.1153 110.5114 109.9344 102.175 108.388 113.8588 100.9634 116.2987 113.7768 109.464 105.9005 108.0935 102.538 116.33 113.9623 94.317 112.1486 113.6103 113.1211 113.814 109.2685 103.9138 112.5517 111.6254 112.2421 108.0302 108.3849 104.5314 110.3084 112.4281 109.5672 112.7738 107.2393 104.761 112.4646 110.052 112.7764 109.5405 107.2436 103.3569 113.0277 109.9113 113.0958 109.8937 107.5232 112.5699 107.2361 109.4588 109.9121 110.1478 107.3428 124.7403 116.3751 118.8472 121.6943 121.4365 116.8543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 31 31 31 6 6 6 7 7 7 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 2 2 2 9 9 9 16 16 16 2 2 2 4 4 4 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 5 5 5 17 17 17 4 4 4 8 8 8 18 18 18 4 4 4 7 7 7 18 18 18 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 8 8 8 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 29 29 30 30 12 12 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 2 8 12 4 9 16 4 9 16 4 9 16 1 8 12 1 8 12 1 8 12 5 19 20 5 19 20 5 19 20 5 10 17 5 10 17 5 10 17 11 23 24 11 23 24 11 23 24 7 8 18 7 8 18 7 8 18 11 25 26 11 25 26 11 25 26 2 19 20 2 19 20 2 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 13 29 30 13 29 30 13 29 30 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 14 32 14 32 14 32 33 34 33 77.0984 -173.0198 -50.5175 -70.5437 174.6378 49.3777 35.1527 -79.6657 155.0741 161.117 46.2985 -78.9616 -179.158 68.7393 -56.3096 73.9975 -38.1052 -163.1541 -50.2803 -162.383 72.5681 -55.5059 -172.6284 62.8473 57.8688 -59.2536 176.222 179.9522 62.8297 -61.6946 -0.0657 -122.2148 118.2886 121.499 -0.65 -120.1467 -120.18 117.6709 -1.8257 137.3842 19.6845 -99.9598 24.1116 -93.5882 146.7676 -95.9017 146.3986 26.7544 -35.0941 70.9721 -161.3233 79.7416 -174.1923 -46.4877 -154.1859 -48.1197 79.5848 -23.0716 -145.9031 94.5985 -136.1454 101.0232 -18.4752 97.4919 -25.3396 -144.838 55.6333 171.9502 -62.5535 -56.1133 60.2035 -174.3002 -179.7427 -63.4259 62.0705 -73.3199 48.3569 170.4977 33.5843 155.2611 -82.598 158.9287 -79.3945 42.7464 -111.9675 126.1497 6.7128 2.7589 -119.1238 121.4392 129.348 7.4652 -111.9717 64.4151 -56.5902 -172.7337 -59.1454 179.8493 63.7058 -178.1583 60.8364 -55.3071 -38.5771 -161.1931 78.6796 79.6293 -42.9867 -163.114 -161.0075 76.3764 -43.7509 38.2214 160.7921 -79.0476 160.8507 -76.5785 43.5817 -79.7973 42.7735 162.9337 -104.0925 73.6472 15.3696 -166.8907 133.4434 -48.8169 178.4176 -3.0337 0.7295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,13,11,10,9,12,7,8,5,4,3,2,6,1/CRV:1.3,2.3/rA:34OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2s5;s5s6;s3;s4;s9s10;s6;s12;s13;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412847 0.000000 3.783204 1.542714 0.000000 4.240850 2.415428 1.548804 0.000000 3.354919 2.236646 2.420426 1.544624 0.000000 1.431654 1.553835 2.551113 2.967160 2.421509 0.000000 2.897306 1.539920 2.396332 2.401215 1.530166 2.375090 0.000000 2.432313 2.421630 2.965820 2.509807 1.546526 1.547815 2.380671 0.000000 5.005589 2.598685 1.531036 2.457796 3.463423 3.951451 3.111087 4.369369 0.000000 5.555334 3.487181 2.457564 1.530051 2.593593 4.384110 3.140788 3.912638 2.387650 0.000000 6.051421 3.705585 2.403487 2.408700 3.694230 4.864941 3.817936 4.837389 1.520941 1.521243 0.000000 2.382250 2.608089 3.059663 3.678997 3.615403 1.523483 3.788088 2.568595 4.480524 5.147046 5.393672 0.000000 2.843066 3.096550 3.654052 4.707600 4.748530 2.495456 4.508568 3.890813 4.778210 6.033150 5.957373 1.498155 0.000000 3.523509 4.346256 4.991763 6.002345 5.937622 3.570217 5.683167 4.902793 6.086969 7.359515 7.285047 2.504620 1.337802 0.000000 2.620604 1.093093 2.229959 3.397383 3.265563 2.240931 2.208504 3.403797 2.823286 4.266973 4.190623 3.062878 3.017850 4.161005 0.000000 4.074043 2.213500 1.093356 2.194192 3.196316 2.765044 3.363951 3.339282 2.141214 3.177770 2.912632 2.678811 3.178651 4.477886 2.751919 0.000000 4.658915 3.156515 2.194639 1.096394 2.199876 3.287874 3.347900 2.663476 3.212482 2.164498 2.964981 3.626990 4.802956 6.030445 4.163371 2.335905 0.000000 4.149252 3.279386 3.400299 2.225540 1.092101 3.395333 2.230444 2.218958 4.242443 2.814334 4.176100 4.593980 5.793616 6.941853 4.254629 4.189574 2.729167 0.000000 2.575642 2.219151 3.403560 3.403274 2.203391 2.618103 1.095305 2.632938 4.137691 4.162938 4.895924 4.132757 4.790165 5.806780 2.627349 4.287937 4.258493 2.641877 0.000000 3.898823 2.221620 2.679220 2.692703 2.210510 3.391072 1.093209 3.391939 2.818450 2.867535 3.407018 4.715877 5.306161 6.518231 2.618609 3.758571 3.767878 2.645194 1.774686 0.000000 3.243497 3.179706 3.306217 2.667612 2.192242 2.218408 3.335433 1.095094 4.762308 4.098836 5.033600 2.618247 4.097727 5.049810 4.189376 3.401836 2.352871 2.701577 3.710330 4.263081 0.000000 2.443057 3.179451 3.974371 3.463990 2.183159 2.195571 2.816382 1.096203 5.307251 4.736615 5.775680 3.266699 4.510884 5.344292 4.030380 4.408231 3.648635 2.462706 2.642437 3.832334 1.777033 0.000000 4.992899 2.661667 2.192099 3.010702 3.614408 4.185555 2.847913 4.644397 1.095420 2.799575 2.161928 4.972817 5.177820 6.449091 2.648503 3.015106 3.957694 4.307719 3.746192 2.265207 5.243347 5.437454 0.000000 5.506308 3.206266 2.185765 3.364638 4.432453 4.486429 4.025045 5.139571 1.094642 3.353871 2.178005 4.725145 4.734160 5.968457 3.168270 2.324200 3.933777 5.279159 4.992076 3.787094 5.461445 6.115095 1.762609 0.000000 6.364130 4.447666 3.355699 2.185085 3.215554 5.141285 4.064556 4.438665 3.352077 1.094550 2.177861 5.793045 6.800268 8.104363 5.296629 3.882110 2.345443 3.177465 5.028431 3.852874 4.405023 5.219969 3.848691 4.206781 0.000000 5.639174 3.667101 3.024978 2.187670 2.641499 4.669684 2.895489 4.152144 2.803411 1.095893 2.161046 5.683043 6.535811 7.851658 4.359856 3.944282 3.021706 2.619416 3.788220 2.344570 4.551654 4.793621 2.784302 3.851121 1.763842 0.000000 6.895874 4.522242 3.374324 3.376206 4.500925 5.802110 4.456743 5.771980 2.184781 2.184889 1.093680 6.416301 6.896633 8.217753 4.871104 3.937291 3.986781 4.845643 5.476022 3.808278 6.038778 6.644814 2.423868 2.670212 2.673402 2.419625 0.000000 6.551078 4.281554 2.790150 2.803168 4.286687 5.251680 4.628812 5.227493 2.161029 2.161048 1.096445 5.495155 6.057633 7.347674 4.798044 2.896409 2.968239 4.799889 5.723811 4.379892 5.209772 6.241356 3.053474 2.421050 2.417719 3.051788 1.774748 0.000000 2.621852 3.529736 4.047189 4.407204 4.144251 2.143078 4.491495 2.795691 5.518257 5.926454 6.330926 1.098681 2.128461 2.606689 4.018962 3.674249 4.203020 4.986137 4.668058 5.504583 2.641458 3.222149 6.002755 5.804499 6.467930 6.448496 7.374076 6.397363 0.000000 3.354824 2.912439 2.774502 3.297944 3.650439 2.186618 4.092328 2.827549 4.170818 4.713376 4.881812 1.094102 2.130106 3.165557 3.505434 2.109282 3.003736 4.608552 4.664175 4.910833 2.553659 3.725732 4.874677 4.360038 5.236874 5.427217 5.949706 4.794053 1.749266 0.000000 0.971845 2.501593 3.928429 4.690498 3.981176 1.970948 3.226054 3.261046 4.975038 5.918777 6.197492 2.655751 2.577771 3.173559 2.286224 4.178444 5.191254 4.848941 2.934137 4.080784 4.059628 3.387584 4.879932 5.329283 6.817138 5.991730 6.986815 6.712728 3.063922 3.651226 0.000000 3.290843 2.871464 3.298426 4.612513 4.839754 2.854277 4.382740 4.309692 4.136019 5.755276 5.442276 2.224192 1.086800 2.083957 2.525680 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1.785416 0.000000 2.640884 3.569249 4.098587 4.504904 4.212985 2.161890 4.538558 2.838113 5.586680 6.045835 6.447875 1.106532 2.159038 2.683205 4.014356 3.691580 4.322204 5.060908 4.685573 5.561809 2.675734 3.204130 6.049063 5.872903 6.625528 6.537267 7.500815 6.523938 0.000000 3.420733 2.940771 2.798776 3.361708 3.691353 2.190992 4.125724 2.829794 4.211968 4.796859 4.966047 1.106446 2.161973 3.325086 3.498434 2.099955 3.088355 4.656997 4.679667 4.953924 2.540095 3.701556 4.903367 4.409739 5.359976 5.485987 6.043563 4.885922 1.782847 0.000000 0.994690 2.789265 4.173608 4.921361 4.186307 2.019289 3.540683 3.301931 5.314596 6.223852 6.539096 2.538239 2.530697 2.737656 2.641034 4.321510 5.357709 5.049371 3.212970 4.450697 4.021282 3.328713 5.254821 5.654859 7.105824 6.296717 7.375319 7.019710 2.788927 3.590055 0.000000 3.626753 3.041777 3.346900 4.703608 4.994602 3.002623 4.585440 4.429747 4.180400 5.847903 5.496078 2.233912 1.101284 2.122689 2.697735 2.791466 4.919062 6.092580 5.002918 5.196122 4.670347 5.150137 4.585217 3.930183 6.705650 6.338624 6.367228 5.584391 3.118472 2.528350 3.139650 0.000000 4.292422 4.957617 5.675619 6.899651 6.833385 4.440582 6.326837 5.904924 6.562616 8.164536 7.928625 3.545933 2.148377 1.096104 4.458222 5.188254 7.067446 7.869068 6.372547 7.061810 6.154002 6.271297 6.797212 6.306414 9.023196 8.557225 8.779792 8.048743 3.773308 4.234270 3.446015 2.466965 0.000000 3.453741 4.828158 5.661626 6.529012 6.204505 3.764705 5.990609 4.962760 6.886222 7.976827 8.084901 2.812788 2.146892 1.097503 4.685705 5.221920 6.553431 7.127713 5.910688 6.926533 5.093173 5.126635 7.172388 6.895138 8.726161 8.368263 9.045967 8.214160 2.499415 3.674036 2.846751 3.111496 1.868898 0.000000 1.2886264 0.4842590 0.4133473 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= 179 179 179 179 179 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 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= 7750 NPrTT= 38580 LenC2= 7394 LenP2D= 25331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.24D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.421637249045 -581.512967655321 -0.091330406276 -581.763178081482 -0.250210426161 -581.767061311122 -0.003883229640 -581.769745699865 -0.002684388743 -581.769876158399 -0.000130458533 -581.769887546922 -0.000011388523 -581.769890129633 -0.000002582711 -581.770287750555 -0.000397620922 -581.770288078066 -0.000000327511 -581.770288041312 0.000000036754 -581.770288110749 -0.000000069437 -581.770288114961 -0.000000004212 -581.770288115134 -0.000000000173 -581.770288115179 -0.000000000045 -581.770288115163 0.000000000015 -581.770288115 16 5.796553569640e+02 -3.311724047034e+03 1.171035826228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.01486350e-01 5.79575317e-01 -1.56999117e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010639870 -0.034368637 -0.005911965 -0.002581923 0.004334398 -0.005091763 0.008779734 0.003570075 -0.005500861 -0.002143340 -0.010171247 0.004819780 -0.003823527 -0.009974828 0.008298881 -0.009856481 0.010989619 0.007421957 -0.002985843 -0.002730353 -0.003994468 -0.005339101 -0.005007842 -0.000149361 0.003569224 0.010819705 -0.004033557 -0.007815578 -0.003493826 0.008562010 -0.011040975 0.005075167 -0.003778122 0.005190519 0.005200169 0.004368871 -0.007033153 0.001617380 0.006209035 0.012355389 0.004012549 -0.003542175 0.005975484 0.006892649 -0.003239803 0.006157074 0.003724042 0.003299252 0.000910788 -0.002034483 0.006514258 -0.004961877 -0.005413324 0.002636130 0.003920824 -0.002469648 -0.002011570 -0.005472459 0.002361101 -0.003631161 0.002864743 0.001221318 0.006086099 0.005546079 -0.002783691 -0.001919024 -0.000397812 -0.003703504 -0.006326109 0.002145886 0.006880685 -0.002794686 -0.005147023 -0.003218024 0.004609586 -0.000796237 -0.004701656 -0.005418004 -0.007183540 0.003674141 -0.002204854 -0.000560807 0.004528323 0.005351075 0.003270588 -0.003891838 0.001782106 -0.008061513 0.003092192 0.004647001 0.008835070 0.010444431 -0.010418840 -0.007038936 0.004973804 -0.005226713 0.006458310 0.005055077 -0.003466571 0.005620543 -0.004503920 0.004053568 0.034368637 0.006578911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.784014269385 -581.784030225127 -0.000015955742 -581.784030087963 0.000000137164 -581.784030308524 -0.000000220561 -581.784030317671 -0.000000009147 -581.784030320325 -0.000000002654 -581.784030320366 -0.000000000041 -581.784030320376 -0.000000000010 -581.784030320 8 5.786636934942e+02 -3.282173247498e+03 1.156907816770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743278 -9.950270 -9.912945 -9.899825 -9.898130 -9.892738 -9.892178 -9.892132 -9.889498 -9.886327 -9.885149 -9.883271 -9.881682 -9.878321 -0.913528 -0.790057 -0.729476 -0.717189 -0.660526 -0.653177 -0.621407 -0.608365 -0.583624 -0.516533 -0.507592 -0.496592 -0.488016 -0.459275 -0.445079 -0.434741 -0.425619 -0.408822 -0.407507 -0.386546 -0.373853 -0.360612 -0.347673 -0.343072 -0.323388 -0.305310 -0.302067 -0.300771 -0.295412 -0.292335 -0.286385 -0.281647 -0.269884 -0.265039 -0.259052 -0.256569 -0.252790 -0.234901 -0.204000 -0.034009 0.065191 0.080810 0.082885 0.097016 0.098930 0.103124 0.106210 0.113039 0.118209 0.129240 0.131112 0.134927 0.143400 0.144960 0.151423 0.157738 0.162974 0.163450 0.170105 0.183910 0.188593 0.194975 0.200607 0.205204 0.211718 0.216453 0.223577 0.229081 0.230168 0.233877 0.247763 0.252789 0.266970 0.275375 0.284819 0.297187 0.299741 0.304625 0.314339 0.324521 0.336374 0.338719 0.345119 0.366998 0.371859 0.375708 0.390965 0.399698 0.415674 0.422312 0.430415 0.435652 0.448827 0.449223 0.460479 0.466725 0.472247 0.479959 0.490545 0.496686 0.502330 0.514570 0.536932 0.542582 0.554831 0.566553 0.571048 0.587543 0.599904 0.630907 0.644547 0.661062 0.698989 0.740651 0.741997 0.800498 0.819125 0.839892 0.877442 0.916103 0.917808 0.935285 0.952553 0.979413 0.988223 1.006043 1.027499 1.034064 1.049068 1.054770 1.079966 1.086859 1.112191 1.132017 1.144309 1.161645 1.171907 1.175597 1.190556 1.197632 1.217682 1.235410 1.272183 1.296649 1.338552 1.344987 1.405702 1.419612 1.472899 1.504168 1.542639 1.805537 22.415197 22.469635 22.548685 22.582652 22.624995 22.661638 22.663477 22.679030 22.680487 22.697606 22.705328 22.711850 22.724832 41.589248 29.117478 15.961048 15.956713 15.956715 15.955687 15.957178 15.958352 15.957994 15.958191 15.958433 15.957608 15.957650 15.956000 15.956449 2.457032 1.322181 1.445319 1.431321 1.448456 1.491040 1.423448 1.429663 1.507071 1.318022 1.328265 1.450764 1.324050 1.312473 0.912921 1.186478 1.041274 1.294823 1.055350 1.039509 1.131210 1.090788 1.142977 1.215642 1.208694 1.172498 1.243671 1.425729 1.598355 1.285381 1.242136 1.256379 1.271271 1.404556 1.300631 1.370474 1.778556 1.240306 2.167637 1.325967 1.578105 1.072449 1.138139 1.174893 1.137075 1.075725 1.242528 1.124382 1.372995 1.160795 1.181035 1.292601 1.246768 1.268372 1.297411 1.074698 1.251154 1.240458 1.472795 1.195354 1.420694 1.228763 1.331603 1.325314 1.431859 1.490351 1.193235 1.439691 1.172784 1.299329 1.261738 1.423483 1.408169 1.424714 1.389080 1.441625 1.547777 1.550158 1.663338 1.456805 1.641190 1.474310 1.615137 1.670774 1.475452 1.715240 2.222040 1.828092 1.856051 2.179753 1.880528 2.312810 2.592343 2.784798 1.886869 2.548300 2.320856 2.290677 2.049800 2.032607 1.964388 1.946566 1.960635 2.414594 2.213852 1.826502 1.812533 2.070633 1.789170 1.972100 1.875285 1.890215 1.784765 2.139869 1.882419 2.447725 2.635480 2.711283 2.682601 2.947606 3.019600 3.008868 3.024868 2.991165 3.100182 2.976363 2.920332 2.899991 2.966308 2.786453 2.907337 2.913151 2.715479 2.761437 2.667812 2.806295 2.797706 2.640061 2.815672 2.707942 2.858119 2.755612 2.880394 2.847484 2.779848 2.840538 2.947822 2.862915 2.904736 3.140646 3.028707 5.224745 57.402707 57.416172 57.417265 57.419417 57.416077 57.403107 57.400963 57.398318 57.379207 57.373868 57.378563 57.390683 57.389745 105.843562 5.786636934942D+02 PT1954.900S Thu Aug 3 04:25:29 2017 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.447027 -0.423204 -0.115533 -0.089814 -0.211063 0.432300 -0.560514 -0.579813 -0.534774 -0.540765 -0.434832 -0.611432 -0.076624 -0.610083 0.281299 0.250562 0.239890 0.250736 0.262169 0.236508 0.212043 0.254160 0.224540 0.226866 0.227646 0.227049 0.224387 0.205676 0.229852 0.217528 0.336012 0.247887 0.217663 0.230708 0.00000 -9.89274 -9.89218 -9.89213 -9.88950 -9.88633 -9.88515 -9.88327 -9.88168 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85937 0.94570 0.92694 1.11449 1.12610 1.19055 0.34533 0.40301 0.41984 1.17438 0.81398 0.72218 0.62949 0.86163 0.86628 0.87469 0.08098 0.10083 0.20956 1.17437 0.81404 0.72079 0.59388 0.87209 0.86766 0.86215 0.06775 0.08150 0.05835 1.17439 0.81405 0.72231 0.58452 0.84879 0.84746 0.90115 0.00745 0.01856 0.16067 1.17439 0.81407 0.72559 0.58964 0.86737 0.88847 0.84217 0.10908 0.16295 0.02298 1.17456 0.81385 0.74237 0.49876 0.81404 0.83926 0.81769 -0.03826 0.02512 -0.05911 1.17431 0.81411 0.72120 0.65574 0.90040 0.87567 0.87662 0.22497 0.17484 0.11769 1.17430 0.81410 0.72216 0.67102 0.86187 0.89613 0.90293 0.10101 0.21202 0.20939 1.17432 0.81419 0.72399 0.64195 0.84775 0.90766 0.89545 0.09897 0.23777 0.16642 1.17432 0.81420 0.72423 0.64188 0.87386 0.86669 0.91173 0.14561 0.11974 0.24640 1.17434 0.81423 0.72652 0.61548 0.88283 0.86554 0.89638 0.16264 0.10413 0.17669 1.17426 0.81412 0.72402 0.70145 0.91129 0.88592 0.88591 0.21220 0.13926 0.16155 1.17450 0.81409 0.75970 0.46354 0.92743 0.85686 0.78093 -0.00896 0.10636 0.16349 1.17446 0.81425 0.75419 0.60546 0.92311 0.87706 0.80570 0.11401 0.26430 0.27924 0.51858 0.21721 0.52285 0.25050 0.52067 0.25771 0.51832 0.24549 0.51192 0.23117 0.51674 0.25902 0.51580 0.27878 0.51018 0.23399 0.51520 0.26946 0.51634 0.26429 0.51637 0.26252 0.51492 0.27012 0.51526 0.26905 0.51486 0.28595 0.50986 0.26070 0.51218 0.27675 0.48429 0.18597 0.51532 0.25614 0.51266 0.26936 0.51181 0.26097 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.463702 -0.334023 -0.112573 -0.079342 -0.196702 0.371728 -0.535554 -0.564929 -0.508472 -0.518654 -0.418782 -0.609977 -0.037943 -0.611783 0.264209 0.226647 0.221623 0.236190 0.256901 0.224242 0.205417 0.255825 0.215339 0.219378 0.221107 0.214959 0.215693 0.199186 0.229444 0.211073 0.329733 0.228542 0.217982 0.227221 0.00000 -1.81185312e-01 6.41043455e-01 1.52234592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4605 1.6294 0.3869 1.7369 -84.6306 -89.1594 -85.4474 3.5984 -0.7660 -2.9586 1.7818 -2.7469 0.9650 3.5984 -0.7660 -2.9586 23.6085 -1.0478 0.3378 -6.6759 2.6638 -8.6184 0.7841 -2.4154 0.2025 -9.4794 -2597.0083 -890.4469 -408.8678 16.5292 -23.2221 25.4149 -2.5503 -2.6848 11.9258 -625.3120 -511.9882 -224.5114 -27.5847 -8.9602 -4.2448 0 -581.7840303 6.319E-9 2.952E-5 1.3247608,-2.0422442,0.7174834,2.6753198,-0.5694999,-2.1996278 C01 [X(C13H20O1)] -0.1811853 0.6410435 0.1522346 @ 0.000117857 -0.000055517 -0.000041091 0.000012147 -0.000070912 -0.000052136 0.000016383 0.000024282 0.000044914 -0.000037887 0.000008774 -0.000000173 0.000059881 -0.000006186 0.000021613 -0.000119633 0.000085833 0.000049570 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-0.000000103 0.000011274 0.000005408 0.000029539 0.000012846 172.13849999999996 AuxInfo=1/0/N:14,13,11,10,9,12,7,8,5,4,3,2,6,1/CRV:1.3,2.3/rA:34OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2s5;s5s6;s3;s4;s9s10;s6;s12;s13;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000108464 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,13,11,10,9,12,7,8,5,4,3,2,6,1/CRV:1.3,2.3/rA:34OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2s5;s5s6;s3;s4;s9s10;s6;s12;s13;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23491.inp" -scrdir="/scratch/" chk=000108464-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 000108464 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000323 0.000065 0.019626 0.004570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.719274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.8177001008 180 416 180 53 53 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,11,10,9,12,7,8,5,4,3,2,6,1/CRV:1.3,2.3/rA:34OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2s5;s5s6;s3;s4;s9s10;s6;s12;s13;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494386 0.000000 3.870425 1.560190 0.000000 4.318255 2.465695 1.587988 0.000000 3.385282 2.283953 2.458619 1.560927 0.000000 1.484514 1.570009 2.567440 3.018264 2.461807 0.000000 2.933317 1.557713 2.421601 2.426217 1.557177 2.399489 0.000000 2.435968 2.447164 2.976238 2.530190 1.558901 1.567009 2.403811 0.000000 5.124925 2.635098 1.557335 2.508478 3.534178 3.994146 3.167651 4.414413 0.000000 5.652741 3.545160 2.506965 1.556101 2.645053 4.454248 3.184133 3.968377 2.434144 0.000000 6.181120 3.768035 2.458425 2.461402 3.769479 4.938889 3.880174 4.903203 1.551218 1.551407 0.000000 2.463353 2.657547 3.109048 3.778575 3.698336 1.558088 3.851552 2.620371 4.542735 5.262077 5.501640 0.000000 3.001063 3.156002 3.702893 4.809361 4.846542 2.556315 4.588043 3.964588 4.825473 6.140720 6.049526 1.514979 0.000000 3.451715 4.285464 5.025168 6.097426 5.957962 3.526997 5.611943 4.916273 6.107658 7.455223 7.384420 2.547705 1.359506 0.000000 2.721317 1.103659 2.248044 3.460235 3.337789 2.244657 2.271662 3.437665 2.864170 4.342690 4.261091 3.063156 3.018234 3.996951 0.000000 4.143910 2.221968 1.105403 2.243100 3.225945 2.751559 3.386493 3.323358 2.183080 3.250801 2.997798 2.685155 3.187571 4.546557 2.743939 0.000000 4.740469 3.219934 2.244842 1.107017 2.207468 3.348838 3.379229 2.678045 3.271773 2.195809 3.027233 3.743243 4.922322 6.201504 4.231750 2.400561 0.000000 4.165740 3.338026 3.453546 2.246423 1.103148 3.444553 2.272416 2.243609 4.332854 2.876871 4.266217 4.684487 5.901223 6.966863 4.345156 4.234667 2.729614 0.000000 2.558983 2.222010 3.425653 3.435090 2.233610 2.624125 1.102623 2.656473 4.196001 4.219824 4.967040 4.172002 4.850227 5.664530 2.674308 4.298604 4.293171 2.693332 0.000000 3.950539 2.241066 2.708422 2.714062 2.243084 3.423204 1.103870 3.424193 2.875127 2.897180 3.458386 4.786209 5.386027 6.446417 2.690057 3.795401 3.797968 2.696401 1.799338 0.000000 3.245257 3.214674 3.326742 2.711771 2.230323 2.233662 3.377699 1.105545 4.816490 4.183172 5.118745 2.653389 4.149851 5.113779 4.218104 3.385901 2.386797 2.752400 3.749104 4.316884 0.000000 2.350379 3.191806 3.991044 3.505124 2.217239 2.178063 2.846238 1.103593 5.365818 4.822955 5.865152 3.271872 4.544207 5.270186 4.050547 4.390263 3.680552 2.521985 2.667571 3.880494 1.791582 0.000000 5.085279 2.669359 2.202168 3.040976 3.664406 4.207276 2.878349 4.673191 1.107642 2.828700 2.187245 5.018747 5.214805 6.400128 2.679839 3.045533 4.000732 4.381235 3.781579 2.298202 5.285747 5.479379 0.000000 5.640095 3.246790 2.227251 3.435718 4.513700 4.531964 4.086805 5.191375 1.105365 3.419120 2.226114 4.783227 4.768349 6.002650 3.196122 2.386729 4.020065 5.379399 5.050093 3.848506 5.519808 6.171972 1.781687 0.000000 6.468592 4.524084 3.430553 2.226320 3.264793 5.233379 4.108778 4.508734 3.418350 1.104984 2.226021 5.942602 6.942036 8.263780 5.387928 3.991330 2.398848 3.222931 5.084573 3.877691 4.514285 5.320282 3.891405 4.299804 0.000000 5.692130 3.684944 3.045943 2.198107 2.676043 4.709010 2.902160 4.193750 2.830217 1.108068 2.187382 5.769351 6.612373 7.868016 4.403437 3.990845 3.047912 2.684117 3.814703 2.332345 4.630942 4.871014 2.784756 3.892797 1.781772 0.000000 7.040164 4.597544 3.442262 3.443815 4.597991 5.890626 4.539826 5.858504 2.229340 2.230349 1.105475 6.533901 6.994140 8.304532 4.958282 4.032352 4.060495 4.962436 5.570824 3.882541 6.144739 6.759660 2.472870 2.720451 2.722652 2.472803 0.000000 6.691812 4.353275 2.849726 2.856506 4.359456 5.330722 4.696171 5.290872 2.192044 2.191983 1.108130 5.607988 6.154694 7.506266 4.870508 2.992410 3.032293 4.882986 5.798609 4.438362 5.288281 6.326224 3.089309 2.478550 2.477429 3.089087 1.785416 0.000000 2.640883 3.569249 4.098587 4.504904 4.212984 2.161890 4.538558 2.838113 5.586681 6.045835 6.447876 1.106532 2.159038 2.683205 4.014356 3.691581 4.322204 5.060908 4.685573 5.561809 2.675734 3.204130 6.049063 5.872903 6.625528 6.537267 7.500815 6.523939 0.000000 3.420732 2.940771 2.798776 3.361708 3.691352 2.190992 4.125724 2.829794 4.211969 4.796859 4.966047 1.106446 2.161973 3.325086 3.498434 2.099955 3.088355 4.656997 4.679668 4.953924 2.540095 3.701555 4.903367 4.409739 5.359976 5.485988 6.043563 4.885922 1.782847 0.000000 0.994690 2.789265 4.173609 4.921361 4.186307 2.019289 3.540683 3.301932 5.314596 6.223852 6.539096 2.538240 2.530697 2.737656 2.641034 4.321511 5.357710 5.049371 3.212970 4.450698 4.021282 3.328713 5.254821 5.654859 7.105824 6.296717 7.375320 7.019711 2.788927 3.590055 0.000000 3.626753 3.041777 3.346900 4.703608 4.994602 3.002623 4.585440 4.429748 4.180400 5.847903 5.496079 2.233913 1.101284 2.122689 2.697735 2.791467 4.919063 6.092580 5.002918 5.196122 4.670348 5.150137 4.585217 3.930183 6.705650 6.338624 6.367228 5.584391 3.118473 2.528350 3.139650 0.000000 4.292422 4.957617 5.675619 6.899651 6.833385 4.440582 6.326837 5.904924 6.562617 8.164536 7.928626 3.545933 2.148377 1.096105 4.458222 5.188255 7.067446 7.869068 6.372547 7.061810 6.154003 6.271297 6.797212 6.306414 9.023195 8.557225 8.779792 8.048743 3.773308 4.234270 3.446015 2.466965 0.000000 3.453741 4.828158 5.661626 6.529011 6.204504 3.764704 5.990609 4.962760 6.886222 7.976826 8.084901 2.812787 2.146891 1.097502 4.685705 5.221920 6.553431 7.127712 5.910688 6.926533 5.093173 5.126635 7.172388 6.895137 8.726161 8.368263 9.045966 8.214159 2.499414 3.674035 2.846750 3.111496 1.868898 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:14,13,11,10,9,12,7,8,5,4,3,2,6,1/CRV:1.3,2.3/rA:34OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2;s2s5;s5s6;s3;s4;s9s10;s6;s12;s13;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2886264 0.4842590 0.4133473 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= 7750 NPrTT= 38580 LenC2= 7394 LenP2D= 25331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.24D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.467034706918 -581.547181492599 -0.080146785681 -581.775292276619 -0.228110784020 -581.779782371466 -0.004490094847 -581.783577832482 -0.003795461016 -581.783876426127 -0.000298593645 -581.783895872688 -0.000019446561 -581.783902426682 -0.000006553994 -581.784039759616 -0.000137332935 -581.784040077103 -0.000000317487 -581.784040071016 0.000000006088 -581.784040113997 -0.000000042981 -581.784040115369 -0.000000001372 -581.784040115486 -0.000000000117 -581.784040115496 -0.000000000010 -581.784040115511 -0.000000000014 -581.784040116 16 5.786636300246e+02 -3.282173203604e+03 1.156907833363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664839. 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= 16290 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= 6.73D-15 1.00D-09 XBig12= 1.71D+02 7.22D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 2.92D+01 2.09D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 8.79D-02 4.98D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 2.04D-05 6.64D-04. 48 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 1.33D-09 4.51D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 5.21D-14 1.97D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 1.11D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 460 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.800 -3.203 125.715 4.606 -3.986 109.698 250.806 -3.616 207.031 12.978 -3.510 195.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2128.400S Thu Aug 3 04:34:36 2017 -18.74328 -9.95027 -9.91295 -9.89983 -9.89813 -9.89273 -9.89218 -9.89214 -9.88950 -9.88632 -9.88515 -9.88327 -9.88168 -9.87832 -0.91353 -0.79006 -0.72948 -0.71719 -0.66053 -0.65318 -0.62141 -0.60836 -0.58362 -0.51653 -0.50759 -0.49659 -0.48802 -0.45927 -0.44508 -0.43474 -0.42562 -0.40882 -0.40751 -0.38654 -0.37385 -0.36061 -0.34767 -0.34307 -0.32339 -0.30531 -0.30207 -0.30077 -0.29541 -0.29233 -0.28638 -0.28164 -0.26988 -0.26504 -0.25905 -0.25657 -0.25279 -0.23490 -0.20400 -0.03400 0.06518 0.08081 0.08288 0.09701 0.09893 0.10312 0.10620 0.11304 0.11821 0.12924 0.13111 0.13493 0.14340 0.14496 0.15142 0.15774 0.16297 0.16345 0.17010 0.18391 0.18859 0.19497 0.20061 0.20520 0.21172 0.21645 0.22358 0.22908 0.23017 0.23388 0.24776 0.25279 0.26697 0.27538 0.28482 0.29719 0.29974 0.30463 0.31433 0.32452 0.33637 0.33872 0.34512 0.36700 0.37187 0.37570 0.39097 0.39970 0.41566 0.42231 0.43041 0.43565 0.44883 0.44922 0.46047 0.46672 0.47224 0.47995 0.49054 0.49669 0.50233 0.51456 0.53694 0.54258 0.55483 0.56655 0.57105 0.58755 0.59992 0.63091 0.64453 0.66105 0.69899 0.74064 0.74198 0.80046 0.81913 0.83989 0.87745 0.91610 0.91781 0.93529 0.95255 0.97941 0.98823 1.00605 1.02750 1.03406 1.04907 1.05478 1.07996 1.08686 1.11219 1.13202 1.14431 1.16164 1.17191 1.17559 1.19056 1.19763 1.21768 1.23541 1.27218 1.29665 1.33855 1.34499 1.40570 1.41960 1.47290 1.50417 1.54264 1.80554 22.41520 22.46963 22.54868 22.58265 22.62499 22.66164 22.66348 22.67903 22.68049 22.69761 22.70533 22.71185 22.72483 41.58925 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 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.463660 -0.333801 -0.112738 -0.079370 -0.196706 0.371682 -0.535476 -0.564945 -0.508480 -0.518660 -0.418729 -0.610190 -0.037844 -0.611780 0.264120 0.226687 0.221633 0.236189 0.256895 0.224222 0.205420 0.255839 0.215355 0.219381 0.221106 0.214973 0.215685 0.199172 0.229468 0.211110 0.329719 0.228517 0.217980 0.227226 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.133941 -0.069681 0.113949 0.142263 0.039483 0.371682 -0.054358 -0.103685 -0.073744 -0.082581 -0.003872 -0.169612 0.190673 -0.166574 0.00000 -1.94697463e-01 -6.31388996e-01 -1.74403508e-01 1.65800347e+02 -3.20297301e+00 1.25714698e+02 4.60606233e+00 -3.98639818e+00 1.09698284e+02 -15.9272 -10.6378 -0.0005 -0.0004 0.0001 18.4085 55.6258 71.3446 106.0875 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 55.3889 71.3061 106.0755 144.4970 194.0247 202.7729 260.8537 275.2914 299.6895 336.6834 375.5869 396.1438 421.8017 443.1016 480.1736 485.9567 531.9754 545.0007 617.9710 667.7345 718.2134 746.9790 785.2910 795.2717 846.9203 850.5174 869.1523 890.9572 905.4781 913.8741 917.0174 921.6921 935.4832 948.3530 952.2181 965.1837 996.4386 1006.2882 1009.5165 1020.8572 1040.8778 1042.3697 1054.6389 1070.3559 1090.6833 1116.3417 1127.3430 1149.7535 1159.5531 1161.5088 1186.0612 1194.8698 1214.3617 1232.0824 1240.5598 1251.8898 1263.2089 1267.6958 1271.8943 1282.4060 1286.3094 1288.8157 1303.1780 1306.5291 1309.6990 1316.7963 1333.6689 1353.2279 1422.1309 1456.0965 1458.3680 1464.8932 1469.9818 1472.2868 1491.4309 1646.6995 2983.4563 2984.8793 2987.6377 2989.7238 2991.6482 3004.6011 3012.4854 3021.1595 3042.6186 3047.6643 3048.1776 3050.2229 3057.6648 3064.5471 3076.1163 3079.5206 3092.7587 3093.2928 3193.9305 3497.6278 3.6467 2.9532 2.8745 2.6204 2.9131 2.2193 3.2341 2.5111 3.3175 2.2580 2.9907 2.2959 1.3256 1.8791 2.1957 2.2587 2.5545 1.9404 2.6711 2.2694 2.4336 3.5280 3.0671 3.2590 2.1920 2.1159 2.2671 1.5759 2.4030 2.2090 2.0385 2.4345 2.0388 1.6444 1.5320 1.8243 1.6809 1.5623 1.2144 1.8094 1.7313 1.5160 1.4427 1.6238 2.1939 1.4504 1.4048 2.2107 1.5851 1.6184 2.4929 1.5958 1.5653 1.4363 1.3703 1.3433 1.3676 1.3634 1.3919 1.4464 1.3596 1.2902 1.3585 1.3858 1.5503 1.3711 1.5006 1.7347 1.1684 1.0858 1.1111 1.0866 1.0899 1.0999 1.0903 4.5011 1.0588 1.0626 1.0670 1.0810 1.0626 1.0616 1.0858 1.0616 1.0878 1.0971 1.0994 1.1016 1.0913 1.1041 1.1022 1.0687 1.0853 1.1044 1.1147 1.0650 0.0066 0.0088 0.0191 0.0322 0.0646 0.0538 0.1297 0.1121 0.1756 0.1508 0.2486 0.2123 0.1390 0.2174 0.2983 0.3143 0.4259 0.3396 0.6010 0.5962 0.7396 1.1598 1.1144 1.2144 0.9263 0.9018 1.0091 0.7370 1.1608 1.0870 1.0100 1.2185 1.0512 0.8714 0.8184 1.0013 0.9833 0.9321 0.7292 1.1110 1.1051 0.9705 0.9454 1.0961 1.5376 1.0650 1.0519 1.7219 1.2557 1.2864 2.0662 1.3424 1.3600 1.2847 1.2425 1.2404 1.2858 1.2909 1.3266 1.4015 1.3254 1.2627 1.3593 1.3938 1.5668 1.4008 1.5726 1.8716 1.3922 1.3564 1.3923 1.3739 1.3876 1.4047 1.4289 7.1911 5.5525 5.5780 5.6113 5.6932 5.6032 5.6465 5.8058 5.7088 5.9331 6.0040 6.0182 6.0385 6.0116 6.1093 6.1449 5.9715 6.1163 6.2262 6.6996 7.6759 0.2321 0.3629 0.5333 0.1021 0.4347 0.4687 2.2045 2.4450 1.7272 2.4523 3.3529 9.9162 117.0126 3.1877 7.1252 9.4062 2.1565 3.9517 4.3465 3.7690 12.0422 6.6479 3.5418 1.0866 7.1263 9.5728 8.4151 0.9965 4.7854 2.2908 5.0917 2.8920 1.7491 17.0824 52.4937 3.3931 13.8810 5.5968 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