Gaussian 09 GINC-KIMIK2034 CBGUSER 000284171 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:16,11,15,9,13,7,12,5,14,3,10,1,8,2,6,4/CRV:9.3,11.3/rA:48CCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s12;s10s12;s13;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29497.inp" -scrdir="/scratch/" chk=000284171.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 000284171 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 15 15 15 16 16 16 2 3 17 18 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 14 35 36 37 38 13 14 39 40 15 41 42 43 16 44 45 46 47 48 1.5347 1.5347 1.1071 1.1071 1.5347 1.1071 1.1072 1.5347 1.1071 1.1071 1.5342 1.1071 1.1071 1.5345 1.1071 1.1071 1.5366 1.107 1.1075 1.5352 1.1069 1.1069 1.5001 1.1105 1.1085 1.5272 1.1076 1.1076 1.3362 1.0901 1.0959 1.0956 1.0959 1.5363 1.5001 1.1106 1.1085 1.5348 1.1068 1.1073 1.0901 1.5271 1.1076 1.1077 1.0957 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 17 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 14 9 9 9 36 36 37 13 13 13 14 14 39 12 12 12 15 15 41 10 10 12 13 13 13 16 16 44 15 15 15 46 46 47 1 1 1 1 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 14 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 43 43 16 44 45 44 45 45 46 47 48 47 48 48 111.4349 109.8748 109.8711 109.8633 109.8601 105.7817 111.4404 109.8657 109.8669 109.8792 109.8602 105.7728 111.4492 109.873 109.8767 109.8568 109.857 105.772 111.3896 109.8416 109.8675 109.8983 109.9051 105.7866 111.4395 109.8587 109.8596 109.871 109.8719 105.7851 111.4451 109.9641 110.0518 109.9207 109.5156 105.7875 111.4979 109.9572 109.9581 109.7812 109.7823 105.7015 111.2471 110.019 109.7323 108.9471 111.2955 105.4349 111.7212 109.8529 109.8542 109.7062 109.7067 105.8296 123.388 114.7399 121.8708 111.6036 111.1899 111.6044 107.4255 107.3633 107.4258 111.2646 110.0195 109.7378 108.9269 111.2854 105.4407 111.4967 110.0128 109.6089 109.8797 109.9658 105.7151 123.3923 121.8681 114.7384 111.6609 109.8912 109.8832 109.7136 109.6892 105.8365 111.1907 111.598 111.622 107.42 107.4258 107.355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 17 17 17 18 18 18 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 7 7 7 33 33 33 34 34 34 8 8 35 35 14 14 14 39 39 39 40 40 40 13 13 39 39 40 40 12 12 12 41 41 41 42 42 42 13 13 13 44 44 44 45 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 14 35 14 35 14 35 36 37 38 36 37 38 36 37 38 12 43 12 43 15 41 42 15 41 42 15 41 42 10 43 10 43 10 43 16 44 45 16 44 45 16 44 45 46 47 48 46 47 48 46 47 48 179.9917 -57.9808 57.9874 -57.9983 64.0292 179.9974 57.9884 -179.9841 -64.016 179.9915 -57.9985 57.9786 57.9748 179.9849 -64.038 -57.9988 64.0113 179.9884 -179.973 -57.9718 57.9995 58.0073 -179.9915 -64.0202 -57.9647 64.0364 -179.9922 179.99 57.9783 -57.9965 57.9706 -64.0412 179.984 -57.9858 -179.9975 64.0277 -179.9719 -57.8205 58.3301 58.0598 -179.7888 -63.6383 -57.9661 64.1852 -179.6642 -179.9994 -57.9942 57.9935 -57.9948 64.0104 179.9981 57.9943 179.9995 -64.0128 -179.9711 59.2022 -56.3679 57.8525 -62.9742 -178.5443 -57.9626 -178.7893 65.6406 -179.9896 58.0222 -58.0 57.9036 -64.0846 179.8933 -57.881 -179.8692 64.1086 127.6529 -52.7478 -110.8927 68.7066 4.945 -175.4556 -60.0734 179.9951 60.0625 61.9991 -57.9324 -177.865 177.8521 57.9206 -62.0119 -179.9973 -0.4198 0.4312 -179.9913 179.9099 -57.9222 57.9118 -59.2769 62.891 178.725 56.3037 178.4716 -65.6945 -128.1062 52.2889 110.441 -69.164 -5.386 175.0091 179.9201 57.9366 -58.1329 57.6755 -64.308 179.6225 -58.2881 179.7284 63.6589 179.8844 59.963 -60.1706 -58.0299 -177.9513 61.9151 57.8257 -62.0957 177.7707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 62560 LenC2= 9051 LenP2D= 28062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.23D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00270 0.00287 0.00300 0.00307 0.00307 0.00307 0.00308 0.00310 0.00314 0.00404 0.00407 0.00409 0.00785 0.01649 0.01665 0.02954 0.03400 0.03403 0.03409 0.03411 0.03417 0.03441 0.03462 0.03477 0.03489 0.03759 0.04046 0.04236 0.04720 0.04768 0.04768 0.04769 0.04771 0.04775 0.04790 0.04800 0.04813 0.04879 0.05441 0.05479 0.05484 0.05532 0.05561 0.05573 0.08341 0.08346 0.08391 0.08404 0.08417 0.08426 0.08435 0.08445 0.08454 0.08456 0.09382 0.09445 0.11870 0.12222 0.12249 0.12257 0.12273 0.12277 0.12282 0.12297 0.12300 0.12305 0.12475 0.12913 0.13833 0.16000 0.16000 0.16000 0.16003 0.16004 0.16008 0.16100 0.21268 0.21901 0.21904 0.21905 0.21908 0.21910 0.21912 0.21914 0.21937 0.21951 0.21981 0.22195 0.22451 0.24250 0.28622 0.28839 0.28942 0.28975 0.28994 0.28995 0.28996 0.29012 0.29033 0.29417 0.29696 0.30651 0.32373 0.32511 0.32547 0.32733 0.32763 0.32777 0.32851 0.32856 0.32857 0.32874 0.32878 0.32892 0.32904 0.32909 0.32911 0.32911 0.32913 0.32913 0.32914 0.32914 0.32922 0.32927 0.32930 0.32955 0.32977 0.33867 0.34129 0.34137 0.34139 0.34167 0.34221 0.34504 0.34802 0.37078 0.58428 RFO step: Lambda=-4.81530448D-08. 1 2 0.00073368 0.00000034 0.00000018 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.92071 2.92045 2.09827 2.09805 2.92031 2.09793 2.09787 2.92078 2.09814 2.09799 2.92000 2.09801 2.09863 2.92051 2.09813 2.09835 2.93425 2.09736 2.09483 2.92161 2.09828 2.09812 2.86167 2.10052 2.09426 2.91822 2.09614 2.09633 2.56851 2.08438 2.09104 2.08948 2.09098 2.93437 2.86187 2.10053 2.09422 2.92127 2.09748 2.09492 2.08437 2.91788 2.09664 2.09602 2.08943 2.09076 2.09094 1.98037 1.90619 1.90631 1.90652 1.90655 1.85362 1.97638 1.90709 1.90738 1.90754 1.90749 1.85397 1.97737 1.90721 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-0.00061 -0.00040 -0.00055 -0.00040 -0.00055 0.00010 0.00013 0.00015 0.00012 0.00016 0.00018 0.00011 0.00014 0.00016 -0.00040 -0.00014 -0.00026 0.00001 -0.00057 -0.00056 -0.00066 -0.00075 -0.00074 -0.00084 -0.00053 -0.00052 -0.00061 0.00036 0.00010 0.00036 0.00010 0.00039 0.00014 -0.00071 -0.00079 -0.00070 -0.00078 -0.00086 -0.00077 -0.00066 -0.00073 -0.00065 -0.00037 -0.00036 -0.00036 -0.00029 -0.00028 -0.00028 -0.00035 -0.00034 -0.00034 2.92066 2.92041 2.09828 2.09806 2.92029 2.09794 2.09787 2.92074 2.09815 2.09800 2.91994 2.09801 2.09865 2.92045 2.09814 2.09835 2.93417 2.09737 2.09483 2.92158 2.09829 2.09812 2.86188 2.10052 2.09422 2.91811 2.09616 2.09635 2.56844 2.08435 2.09106 2.08949 2.09099 2.93435 2.86211 2.10050 2.09418 2.92126 2.09749 2.09492 2.08434 2.91783 2.09665 2.09601 2.08945 2.09077 2.09095 1.98032 1.90619 1.90633 1.90655 1.90654 1.85364 1.97632 1.90713 1.90738 1.90755 1.90748 1.85400 1.97729 1.90723 1.90749 1.90697 1.90693 1.85387 1.97937 1.90697 1.90719 1.90647 1.90609 1.85353 1.98011 1.90653 1.90619 1.90661 1.90650 1.85364 1.96906 1.90904 1.91606 1.90676 1.90330 1.85619 1.97790 1.90836 1.90850 1.90568 1.90556 1.85373 1.97462 1.88645 1.91050 1.91286 1.91525 1.86048 1.97254 1.90488 1.90443 1.91213 1.91190 1.85419 2.18834 2.02396 2.07083 1.93674 1.94747 1.93646 1.88133 1.87758 1.88147 1.97299 1.88661 1.91074 1.91344 1.91580 1.86069 1.97024 1.90783 1.90460 1.90708 1.91457 1.85602 2.18917 2.07041 2.02353 1.97065 1.90432 1.90527 1.91279 1.91273 1.85443 1.94684 1.93690 1.93655 1.88158 1.88154 1.87765 3.13953 -1.01305 1.00883 -1.01228 1.11832 3.14020 1.00808 3.13868 -1.12263 3.14003 -1.01255 1.00929 1.00885 3.13946 -1.12189 -1.01181 1.11879 3.14063 3.13915 -1.01284 1.00828 1.00878 3.13997 -1.12208 -1.01340 1.11780 3.13893 3.13994 1.00838 -1.01208 1.00920 -1.12236 3.14037 -1.01219 3.13944 1.11898 3.13809 -1.01905 1.01145 1.00662 3.13266 -1.12003 -1.01363 1.11242 -3.14027 3.13844 -1.01456 1.00831 -1.01324 1.11695 3.13982 1.00744 3.13762 -1.12269 3.09685 0.97535 -1.04452 0.96952 -1.15198 3.11134 -1.05251 3.10918 1.08931 3.14020 1.00791 -1.01132 1.00852 -1.12377 3.14019 -1.01123 3.13967 1.12044 2.10283 -1.02719 -2.07378 1.07939 -0.03635 3.11682 -1.04819 3.13658 1.03817 1.08004 -1.01838 -3.11679 3.10752 1.00910 -1.08931 3.13945 0.01189 -0.01400 -3.14156 -3.09239 -0.96600 1.05714 -0.97110 1.15529 -3.10476 1.04922 -3.10757 -1.08443 -2.09901 1.02889 2.07808 -1.07720 0.03975 -3.11553 -3.13852 1.01321 -1.00646 1.01785 -1.11361 -3.13327 -1.01046 3.14126 1.12160 -3.13657 1.04819 -1.03843 -1.00988 -3.10831 1.08826 1.01874 -1.07969 3.11688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.003960 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.433810e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 15 15 15 16 16 16 2 3 17 18 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 14 35 36 37 38 13 14 39 40 15 41 42 43 16 44 45 46 47 48 1.5456 1.5454 1.1104 1.1102 1.5454 1.1102 1.1101 1.5456 1.1103 1.1102 1.5452 1.1102 1.1105 1.5455 1.1103 1.1104 1.5527 1.1099 1.1085 1.5461 1.1104 1.1103 1.5143 1.1115 1.1082 1.5443 1.1092 1.1093 1.3592 1.103 1.1065 1.1057 1.1065 1.5528 1.5144 1.1116 1.1082 1.5459 1.1099 1.1086 1.103 1.5441 1.1095 1.1092 1.1057 1.1064 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 17 1 1 1 4 4 19 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 14 9 9 9 36 36 37 13 13 13 14 14 39 12 12 12 15 15 41 10 10 12 13 13 13 16 16 44 15 15 15 46 46 47 1 1 1 1 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 14 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 43 43 16 44 45 44 45 45 46 47 48 47 48 48 113.4666 109.2169 109.2236 109.2358 109.2374 106.2046 113.2381 109.2681 109.2849 109.2937 109.291 106.2248 113.2948 109.2753 109.2907 109.2606 109.2576 106.2176 113.413 109.2637 109.2708 109.2334 109.2086 106.1982 113.455 109.2347 109.2165 109.2408 109.2342 106.2043 112.8135 109.3842 109.7836 109.2445 109.0542 106.3531 113.329 109.3405 109.3489 109.1856 109.179 106.2108 113.1482 108.0758 109.4586 109.6022 109.7398 106.5943 113.0182 109.1418 109.1166 109.5548 109.5428 106.2396 125.3791 115.9802 118.6374 110.9631 111.5825 110.9465 107.7952 107.5791 107.8034 113.052 108.0857 109.4707 109.6412 109.769 106.6061 112.8752 109.31 109.1294 109.2735 109.6968 106.345 125.4259 118.6143 115.9555 112.9066 109.1084 109.1667 109.594 109.5913 106.2542 111.5412 110.9737 110.9536 107.811 107.8078 107.584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 17 17 17 18 18 18 2 2 2 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 7 7 7 33 33 33 34 34 34 8 8 35 35 14 14 14 39 39 39 40 40 40 13 13 39 39 40 40 12 12 12 41 41 41 42 42 42 13 13 13 44 44 44 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 14 35 14 35 14 35 36 37 38 36 37 38 36 37 38 12 43 12 43 15 41 42 15 41 42 15 41 42 10 43 10 43 10 43 16 44 45 16 44 45 16 44 45 46 47 48 46 47 48 46 47 179.8953 -58.0302 57.8122 -57.9859 64.0886 179.9309 57.7696 179.8441 -64.3135 179.912 -58.0121 57.8288 57.8038 179.8796 -64.2794 -57.9699 64.1059 179.9469 179.8413 -58.0454 57.7548 57.7811 179.8944 -64.3054 -58.079 64.0343 179.8345 179.9075 57.7772 -57.984 57.8234 -64.3069 179.9319 -57.9909 179.8788 64.1176 179.7827 -58.4103 57.9335 57.6527 179.4596 -64.1966 -58.0961 63.7108 -179.9454 179.8213 -58.1284 57.7734 -58.0518 63.9985 179.9004 57.7227 179.773 -64.3252 177.4123 55.8555 -59.8617 55.5265 -66.0303 178.2525 -60.3279 178.1154 62.3981 179.9132 57.7447 -57.9518 57.7765 -64.3919 179.9116 -57.9443 179.8873 64.1908 120.51 -58.8186 -118.7958 61.8756 -2.0597 178.6117 -60.0624 179.7052 59.4738 61.8744 -58.358 -178.5894 178.0416 57.8093 -62.4222 179.9004 0.689 -0.7873 -179.9987 -177.1481 -55.3154 60.6074 -55.5972 66.2356 -177.8416 60.146 -178.0212 -62.0984 -120.2848 58.9453 119.0449 -61.725 2.2549 -178.515 -179.7831 58.0976 -57.6255 58.3636 -63.7557 -179.4788 -57.8577 180.0231 64.3 -179.6911 60.077 -59.477 -57.845 -178.0769 62.3691 58.3899 -61.842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,11,15,9,13,7,12,5,14,3,10,1,8,2,6,4/CRV:9.3,11.3/rA:48CCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s12;s10s12;s13;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534677 0.000000 1.534695 2.536130 0.000000 2.536226 1.534710 3.901254 0.000000 2.536368 3.901331 1.534705 5.072593 0.000000 3.900342 2.535066 5.071195 1.534201 6.398244 0.000000 3.901187 5.072172 2.536042 6.399040 1.534478 7.607237 0.000000 5.073668 3.902280 6.400219 2.537443 7.610036 1.536573 8.919689 0.000000 5.073733 6.400205 3.902229 7.609959 2.537366 8.918775 1.535239 10.147401 0.000000 6.366665 5.041415 7.577540 3.868109 8.886690 2.506372 10.113580 1.500078 11.414871 0.000000 6.396473 7.606836 5.070707 8.916291 3.897765 10.141901 2.534672 11.444497 1.527157 12.648232 0.000000 8.722918 7.355475 9.869403 6.262375 11.217308 4.865389 12.392270 3.898546 13.727940 2.498387 14.918616 0.000000 9.872933 8.588325 11.113332 7.359216 12.395942 6.073544 13.642382 4.867575 14.924409 3.614548 16.172171 1.536349 0.000000 7.388536 6.099864 8.616395 4.897664 9.902571 3.611720 11.141733 2.498361 12.426600 1.336216 13.669579 1.500052 2.506426 0.000000 11.220397 9.872744 12.395525 8.726340 13.730006 7.360001 14.922723 6.264808 16.248801 4.900508 17.451442 2.538504 1.534768 3.869138 0.000000 12.394314 11.111324 13.640301 9.871795 14.921604 8.587551 16.171433 7.357406 17.452465 6.101213 18.702458 3.898531 2.533329 5.039701 1.527100 0.000000 1.107057 2.176234 2.176103 2.767518 2.767334 4.194866 4.195159 5.193390 5.193175 6.549988 6.579038 8.997878 10.060467 7.637020 11.436347 12.545619 0.000000 1.107072 2.176199 2.176072 2.767388 2.767479 4.194474 4.195131 5.193258 5.193237 6.549501 6.579077 8.822125 9.901664 7.429509 11.296998 12.416919 1.765740 0.000000 2.176139 1.107085 2.767133 2.176341 4.195162 2.766409 5.191433 4.196219 6.583259 5.163613 7.687477 7.481416 8.763630 6.341142 9.967776 11.247749 2.539706 3.093126 0.000000 2.176206 1.107153 2.767233 2.176149 4.195334 2.765803 5.191512 4.195997 6.583385 5.162951 7.687604 7.269050 8.580803 6.089581 9.807536 11.103955 3.093218 2.539626 1.765723 0.000000 2.176248 2.767393 1.107085 4.195344 2.176049 5.190526 2.766891 6.583536 4.195764 7.659075 5.190951 9.805310 11.107657 8.609253 12.343797 13.634435 3.093122 2.539500 3.090325 2.536269 0.000000 2.176283 2.767286 1.107069 4.195382 2.176040 5.190714 2.767009 6.583566 4.195848 7.659368 5.190998 9.963580 11.249326 8.788831 12.471307 13.751625 2.539766 3.093125 2.536080 3.090234 1.765648 0.000000 2.766832 2.175897 4.194751 1.107135 5.191518 2.176177 6.581890 2.769229 7.689658 4.162601 9.047702 6.400270 7.398168 4.959691 8.825068 9.900621 3.090111 2.535745 3.093063 2.539288 4.394315 4.735898 0.000000 2.767427 2.176176 4.195393 1.107066 5.192164 2.176212 6.582626 2.768560 7.690378 4.162494 9.048428 6.639615 7.608555 5.264629 9.001922 10.060715 2.536572 3.090550 2.539773 3.093124 4.736421 4.395071 1.765856 0.000000 2.767291 4.195260 2.176052 5.191885 1.107058 6.581568 2.176012 7.690141 2.768686 9.018464 4.190843 11.294539 12.418727 9.933075 13.792581 14.940272 3.090122 2.536237 4.736077 4.394833 2.539440 3.092930 5.071982 5.371146 0.000000 2.767449 4.195280 2.176060 5.192052 1.107052 6.581826 2.176019 7.690303 2.768693 9.018831 4.190744 11.432329 12.545734 10.089249 13.906936 15.047429 2.536259 3.090634 4.394580 4.736261 3.092945 2.539356 5.370808 5.072831 1.765765 0.000000 4.194871 2.766059 5.190468 2.176892 6.581826 1.106966 7.687193 2.178420 9.051248 2.743710 10.202468 5.052850 6.318669 4.005240 7.486373 8.763106 4.395798 4.735912 2.535064 3.087466 5.368795 5.071142 3.093855 2.542176 6.939083 6.711513 0.000000 4.198944 2.771679 5.196054 2.178396 6.586523 1.107477 7.692707 2.173598 9.056141 2.738475 10.207971 4.728797 6.057527 3.588918 7.267267 8.572673 4.739979 4.397326 3.095779 2.540288 5.076556 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AuxInfo=1/0/N:16,11,15,9,13,7,12,5,14,3,10,1,8,2,6,4/CRV:9.3,11.3/rA:48CCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s12;s10s12;s13;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545571 0.000000 1.545437 2.584474 0.000000 2.581024 1.545361 3.965964 0.000000 2.581963 3.966780 1.545612 5.162978 0.000000 3.965274 2.583304 5.167770 1.545198 6.512277 0.000000 3.966529 5.168829 2.584360 6.512624 1.545467 7.752111 0.000000 5.161517 3.967844 6.513252 2.580539 7.743429 1.552736 9.079909 0.000000 5.164819 6.514427 3.967465 7.745823 2.582862 9.080549 1.546050 10.326233 0.000000 6.482330 5.142653 7.726885 3.934057 9.050907 2.559856 10.311072 1.514329 11.626738 0.000000 6.507664 7.746062 5.161593 9.073826 3.961838 10.329341 2.577234 11.647538 1.544257 12.888212 0.000000 8.879072 7.486104 10.049707 6.373111 11.420680 4.947061 12.622142 3.973739 13.978849 2.554854 15.191478 0.000000 10.038827 8.726369 11.302012 7.478336 12.609120 6.159298 13.880742 4.942874 15.184685 3.651612 16.454259 1.552799 0.000000 7.514672 6.192790 8.758933 4.981772 10.073631 3.653897 11.333236 2.554219 12.643388 1.359200 13.904316 1.514439 2.558582 0.000000 11.415245 10.044945 12.617488 8.874608 13.972609 7.482836 15.194304 6.372325 16.539230 4.983152 17.766174 2.582076 1.545872 3.934411 0.000000 12.600264 11.293149 13.871974 10.031007 15.174840 8.718814 16.452372 7.472378 17.752800 6.183404 19.026852 3.962912 2.575273 5.133375 1.544075 0.000000 1.110355 2.179769 2.179897 2.809165 2.809151 4.250920 4.253009 5.276522 5.280091 6.647730 6.685504 9.144779 10.218009 7.764709 11.621500 12.741921 0.000000 1.110240 2.179770 2.179831 2.807530 2.810431 4.251508 4.252899 5.274275 5.282202 6.663749 6.685979 8.986909 10.076233 7.562501 11.496627 12.628308 1.775829 0.000000 2.180302 1.110178 2.814626 2.180449 4.255781 2.811728 5.289581 4.259458 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5.354070 9.141197 10.210892 2.578695 3.128231 2.537094 3.096120 4.788257 4.448402 1.775895 0.000000 2.808943 4.253033 2.179982 5.278078 1.110282 6.688961 2.179934 7.817209 2.812099 9.180100 4.250689 11.503372 12.637331 10.107878 14.037718 15.196487 3.129925 2.580079 4.788507 4.448314 2.536216 3.095492 5.159395 5.452975 0.000000 2.810320 4.252930 2.179830 5.279668 1.110396 6.688534 2.179933 7.819232 2.809464 9.168472 4.249827 11.626781 12.750689 10.260046 14.139901 15.291066 2.580085 3.134416 4.445737 4.788491 3.095525 2.534626 5.459377 5.158770 1.775893 0.000000 4.257625 2.817908 5.293217 2.181253 6.697765 1.109875 7.839816 2.186055 9.217262 2.775703 10.397573 5.105875 6.377180 4.020074 7.589795 8.873998 4.445447 4.789942 2.590130 3.145505 5.477296 5.177137 3.095966 2.533172 7.046753 6.816734 0.000000 4.263083 2.819922 5.296113 2.185413 6.703262 1.108538 7.842994 2.182591 9.223155 2.809263 10.401266 4.810428 6.143338 3.609536 7.391373 8.706105 4.793987 4.456123 3.139670 2.595380 5.182131 5.473889 2.541926 3.098478 6.826707 7.051378 1.775810 0.000000 4.257215 5.291509 2.816405 6.696039 2.181286 7.837294 1.110363 9.215502 2.179788 10.385089 2.802582 12.580142 13.884602 11.328282 15.161619 16.457707 4.790025 4.447160 5.474294 5.175050 2.588299 3.141557 6.816603 7.045353 2.535310 3.096371 7.969655 7.770410 0.000000 4.256454 5.288729 2.813731 6.695180 2.181330 7.834212 1.110276 9.214931 2.179638 10.372106 2.803762 12.690117 13.985177 11.461582 15.253353 16.542396 4.449290 4.789206 5.173820 5.467092 3.135148 2.586795 7.044781 6.818532 3.096333 2.537573 7.763907 7.965485 1.775936 0.000000 5.238227 4.222580 6.653831 2.772991 7.779082 2.171993 9.167890 1.111548 10.340559 2.158274 11.705824 4.581182 5.342690 3.254820 6.782303 7.755191 5.116054 5.407347 4.427342 4.763154 7.010993 6.788196 3.085368 2.537533 7.891730 7.696017 2.537336 3.087572 9.433740 9.268692 0.000000 5.294113 4.263866 6.701640 2.825185 7.835738 2.187612 9.218315 1.108232 10.397903 2.157548 11.757927 4.190711 5.005846 2.676660 6.501231 7.507865 5.476710 5.171562 4.799897 4.450885 6.823338 7.056776 2.592268 3.155177 7.751624 7.959353 3.100396 2.528042 9.310190 9.481904 1.779700 0.000000 5.278804 6.689929 4.252310 7.820028 2.807873 9.205417 2.178380 10.378768 1.109232 11.724896 2.182153 14.044173 15.205611 12.668237 16.591901 17.768778 5.453615 5.160341 7.043485 6.818173 4.447868 4.786736 7.739646 7.936459 2.580267 3.128069 9.471163 9.311118 2.534175 3.093379 10.422237 10.331872 0.000000 5.279419 6.688572 4.251145 7.820512 2.809136 9.203740 2.178127 10.379480 1.109331 11.714419 2.182073 14.143559 15.298494 12.788506 16.676628 17.848271 5.158766 5.459187 6.813303 7.042766 4.786691 4.442830 7.942632 7.737441 3.134574 2.578683 9.299566 9.475120 3.093373 2.532335 10.274613 10.488132 1.774611 0.000000 6.764826 5.366525 7.913044 4.321144 9.285509 2.890821 10.478477 2.230071 11.834163 1.103008 13.043974 2.778478 3.924607 2.121576 5.052385 6.307888 6.873328 7.112325 5.248831 5.559226 8.047529 7.835649 4.849245 4.493195 9.540073 9.362893 2.658970 3.219643 10.584694 10.422291 2.592235 3.124855 12.032190 11.890536 0.000000 6.727077 7.870049 5.323016 9.245729 4.285495 10.435008 2.846107 11.793414 2.198140 12.989014 1.106531 15.198799 16.498576 13.941334 17.780260 19.072534 7.074901 6.845850 7.997351 7.793694 5.206964 5.505507 9.330734 9.500069 4.472562 4.815095 10.538925 10.389030 2.618681 3.169791 11.953826 11.868089 2.546478 3.108301 13.172229 0.000000 7.362256 8.675874 6.101609 9.942661 4.781960 11.253106 3.541005 12.523088 2.205329 13.806159 1.105704 16.137822 17.366789 14.820151 18.706033 19.937630 7.462307 7.465136 8.796268 8.797401 6.270600 6.268636 10.017928 10.014902 4.940887 4.937146 11.352433 11.358542 3.820744 3.819089 12.538457 12.595356 2.532773 2.529185 13.987765 1.787409 0.000000 6.723470 7.863787 5.317057 9.241718 4.283036 10.428393 2.841248 11.789458 2.197904 12.974383 1.106497 15.285766 16.579659 14.046293 17.854408 19.141978 6.845449 7.071987 7.788382 7.986507 5.495261 5.201372 9.496996 9.329540 4.813744 4.473442 10.378437 10.531638 3.160388 2.614589 11.820395 12.001060 3.108246 2.549667 13.036681 1.785587 1.787474 0.000000 9.193862 7.774140 10.278382 6.786425 11.678314 5.350803 12.815230 4.583302 14.199798 3.257158 15.360810 1.111554 2.172185 2.158875 2.772798 4.219000 9.580264 9.264139 7.919163 7.534568 10.100595 10.389770 6.882039 7.304133 11.732675 11.983244 5.557037 4.983491 12.677038 12.906133 5.354844 4.697737 14.242574 14.447428 3.524937 15.288202 16.327345 15.474653 0.000000 8.970418 7.524438 10.075804 6.504489 11.489701 5.010832 12.641329 4.192170 14.033707 2.678244 15.205827 1.108212 2.187809 2.158002 2.829278 4.262918 9.192190 9.211647 7.469933 7.494792 10.056239 10.036839 6.834689 6.810628 11.677680 11.661721 4.924015 4.951504 12.630042 12.612084 4.698147 4.669267 14.185635 14.170397 2.436339 15.239795 16.175209 15.219734 1.779826 0.000000 10.113831 8.877574 11.416800 7.581526 12.666738 6.375167 13.972071 5.098719 15.230589 4.015958 16.529696 2.187011 1.109941 2.773475 2.180459 2.806026 10.325576 10.028835 9.169714 8.835973 11.386171 11.647340 7.469668 7.863715 12.597381 12.835162 6.770375 6.306159 13.950454 14.163098 5.544577 4.915768 15.170524 15.367323 4.542587 16.551120 17.414148 16.728030 2.539975 3.101149 0.000000 9.968142 8.711962 11.288068 7.387340 12.550017 6.142862 13.866737 4.807761 15.132819 3.608493 16.440226 2.183657 1.108583 2.811002 2.184919 2.808153 10.026556 10.039863 8.832849 8.849694 11.396718 11.383917 7.486316 7.468583 12.605206 12.594896 6.305525 6.324253 13.959048 13.947258 4.976375 4.949956 15.175802 15.166158 3.795481 16.558696 17.327936 16.544992 3.088378 2.527426 1.775804 0.000000 7.522771 6.313734 8.813100 5.048624 10.051784 3.926100 11.350036 2.777050 12.603531 2.121319 13.897847 2.229873 2.889679 1.103000 4.319517 5.354503 7.816901 7.407832 6.719456 6.240631 8.762387 9.109847 4.877624 5.478939 9.964568 10.272645 4.545612 3.797685 11.313981 11.583850 3.521331 2.433705 12.531721 12.776864 3.096270 13.907823 14.779980 14.125764 2.591651 3.124990 2.656550 3.223187 0.000000 11.623595 10.225964 12.762560 9.140486 14.144097 7.724274 15.315713 6.738843 16.685383 5.353977 17.870730 2.806099 2.177984 4.201935 1.109494 2.182696 11.929931 11.673794 10.342300 10.046847 12.621699 12.857497 9.205249 9.529719 14.184168 14.395222 7.873744 7.472910 15.202469 15.396493 7.298536 6.804279 16.717290 16.894593 5.482537 17.816040 18.828311 17.977884 2.536155 3.159109 2.530415 3.096380 4.487433 0.000000 11.501143 10.085920 12.650993 8.984255 14.043693 7.536976 15.223187 6.525811 16.600176 5.058676 17.791544 2.803159 2.178497 4.229504 1.109165 2.182416 11.676725 11.687761 10.047701 10.061608 12.634115 12.622396 9.223426 9.211229 14.195492 14.185904 7.480395 7.490530 15.213399 15.201329 6.882022 6.833908 16.726368 16.716208 4.883555 17.826230 18.752458 17.810935 3.082501 2.595887 3.093970 2.540420 4.848003 1.774857 0.000000 13.558103 12.213659 14.791785 10.998285 16.126331 9.640679 17.371869 8.455254 18.699783 7.109579 19.945963 4.780946 3.539168 6.070229 2.204630 1.105677 13.720555 13.614130 12.296299 12.178823 14.765220 14.862091 11.068922 11.200607 16.171905 16.261445 9.739283 9.583822 17.353153 17.433787 8.760858 8.531107 18.736661 18.812301 7.148633 19.971376 20.875207 20.037475 4.898415 4.956306 3.820530 3.826808 6.337654 2.529476 2.532701 0.000000 12.593241 11.329490 13.908590 10.012362 15.175138 8.753883 16.488885 7.432411 17.757942 6.203298 19.063293 4.287388 2.843942 5.309343 2.198004 1.106385 12.638217 12.650194 11.422109 11.437056 13.998416 13.986485 10.086193 10.071418 15.220571 15.210861 8.865990 8.880234 16.568483 16.557043 7.556273 7.521909 17.793990 17.784540 6.268514 19.172845 19.953122 19.159158 4.788186 4.477480 3.173461 2.625208 5.590117 3.108752 2.546703 1.787448 0.000000 12.700563 11.450298 14.005933 10.148264 15.263434 8.911883 16.570014 7.615755 17.832909 6.443157 19.132802 4.286242 2.838987 5.282523 2.197820 1.106479 12.868348 12.631544 11.679340 11.419603 13.982646 14.195851 10.063618 10.359534 15.204401 15.401948 9.198168 8.861064 16.553815 16.732953 7.933805 7.488673 17.779944 17.947906 6.744682 19.158684 20.019768 19.310796 4.452216 4.826059 2.616692 3.163705 5.272841 2.550107 3.108438 1.787489 1.785510 0.000000 4.3894563 0.0642666 0.0639212 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= 201 202 202 202 202 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 62560 LenC2= 8975 LenP2D= 27745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.23D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 199 201 201 202 202 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -627.470082699524 -627.644033338502 -0.173950638978 -627.976376172683 -0.332342834181 -627.976427821362 -0.000051648679 -627.977696220920 -0.001268399558 -627.977705450092 -0.000009229172 -627.977716946567 -0.000011496475 -627.978327720560 -0.000610773993 -627.978327877514 -0.000000156954 -627.978327912994 -0.000000035481 -627.978327930333 -0.000000017338 -627.978327934067 -0.000000003735 -627.978327934137 -0.000000000069 -627.978327934154 -0.000000000018 -627.978327934 14 6.248364533811e+02 -3.416816567591e+03 1.182997834003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 939524096 MDV= 621819635 LenX= 621819635 LenY= 621769018 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.18206650e-03 6.83359760e-04 -6.57209309e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000246875 -0.002802889 0.006101912 -0.000103017 0.002590123 -0.005967104 -0.000299964 0.002769098 -0.006033626 0.000266234 -0.002302474 0.005827922 0.000082592 -0.002731133 0.005869479 -0.001040904 0.001705107 -0.004215011 -0.001485847 0.002498041 -0.005450072 -0.000463944 0.003077374 -0.001773667 -0.001068390 -0.000326574 0.000457432 -0.016076232 0.007856376 -0.008871164 -0.005914814 0.000690149 -0.001765522 0.000712525 -0.003272943 0.002159457 0.002177661 -0.001272610 0.003454611 0.016115715 -0.007706669 0.008607749 0.001068436 -0.000252067 -0.000046082 0.005781902 -0.000453553 0.001550111 -0.000030618 0.001931862 0.000820554 0.000070196 -0.001883488 -0.000847176 -0.000071223 0.001883848 0.000827547 0.000035202 -0.001809921 -0.000833790 0.000066745 -0.001898504 -0.000829375 -0.000042438 0.001884807 0.000851889 0.000175219 -0.001836651 -0.000779774 0.000059400 0.002021246 0.000727465 0.000038334 -0.001875836 -0.000870682 -0.000063902 0.001932008 0.000803641 -0.000214179 0.001874818 0.000986524 0.000133415 -0.000950265 -0.001012404 0.000043168 -0.002105218 -0.000835751 -0.000071387 0.002012728 0.000992930 -0.003409151 0.001393016 0.001288861 0.001560926 -0.001394008 0.001197241 0.000905535 -0.001089187 -0.000495023 0.000843392 0.001173154 0.000477677 0.004082664 0.001207997 0.007130901 0.000849263 -0.006750429 0.001075630 -0.006568479 0.001072890 -0.002774047 0.000594997 0.003699849 0.005753087 0.003466230 -0.001413720 -0.001234985 -0.001526938 0.001350037 -0.001187866 0.000217942 -0.002019596 -0.001104860 -0.000105969 0.001156220 0.001012281 -0.004110650 -0.001194403 -0.007078988 -0.000944062 -0.001258249 -0.000390151 -0.001000959 0.001044586 0.000402006 0.006450499 -0.001099544 0.002823058 -0.000827937 0.006626246 -0.001117142 -0.000604064 -0.003751652 -0.005685706 0.016115715 0.003471378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -627.984185764251 -627.984239049113 -0.000053284862 -627.984852375922 -0.000613326809 -627.984852452858 -0.000000076936 -627.984852489421 -0.000000036563 -627.984852512483 -0.000000023062 -627.984852521076 -0.000000008593 -627.984852521120 -0.000000000044 -627.984852521154 -0.000000000033 -627.984852521 9 6.242672786802e+02 -3.391501478511e+03 1.170636532037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399662. IVT= 171862 IEndB= 171862 NGot= 939524096 MDV= 621819635 LenX= 621819635 LenY= 621769018 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.888756 -9.888252 -9.887845 -9.887680 -9.885903 -9.884177 -9.884076 -9.883956 -9.882782 -9.882055 -9.881709 -9.881499 -9.881365 -9.881256 -9.877242 -9.876078 -0.730837 -0.723963 -0.713833 -0.699270 -0.681119 -0.659789 -0.635031 -0.608369 -0.578121 -0.551624 -0.527756 -0.511217 -0.508739 -0.504434 -0.503705 -0.481478 -0.424742 -0.414554 -0.411750 -0.396278 -0.387377 -0.379421 -0.375111 -0.369741 -0.365421 -0.358820 -0.352053 -0.340435 -0.338187 -0.332124 -0.324327 -0.313696 -0.307793 -0.301415 -0.297111 -0.290991 -0.288978 -0.283985 -0.283369 -0.277858 -0.273419 -0.272642 -0.272130 -0.269615 -0.268150 -0.267338 -0.249590 -0.200358 -0.006129 0.087999 0.088436 0.089913 0.092861 0.096076 0.101951 0.110339 0.114188 0.119131 0.121554 0.132737 0.139051 0.141317 0.146042 0.149483 0.154620 0.158040 0.161162 0.163221 0.166950 0.168616 0.172385 0.178932 0.180958 0.182090 0.184106 0.185188 0.188257 0.190262 0.195941 0.199799 0.199913 0.202606 0.204232 0.209296 0.216076 0.227100 0.228411 0.236138 0.236411 0.238830 0.244490 0.247010 0.248224 0.261720 0.272305 0.276833 0.279679 0.282263 0.283108 0.294694 0.304548 0.307805 0.308294 0.310825 0.312151 0.316165 0.325705 0.329545 0.334113 0.341925 0.350532 0.352770 0.367589 0.376122 0.377635 0.387872 0.393340 0.395412 0.412001 0.418457 0.425075 0.432842 0.439181 0.447854 0.454012 0.462673 0.476657 0.485297 0.493722 0.498257 0.503408 0.511455 0.522812 0.528144 0.534560 0.549425 0.557797 0.569006 0.590791 0.595965 0.617706 0.658418 0.686969 0.757029 0.812193 0.831422 0.846480 0.868122 0.877522 0.899994 0.924781 0.940925 0.960434 0.962888 0.974964 0.985871 0.987902 1.001548 1.005892 1.008631 1.017881 1.025405 1.028052 1.030803 1.054477 1.082174 1.086072 1.087353 1.101783 1.104984 1.123360 1.130685 1.135613 1.150290 1.160105 1.166397 1.173637 1.178484 1.183438 1.184221 1.188398 1.199133 1.215857 1.253804 1.303514 1.316023 1.341584 1.388209 1.404533 1.449078 1.478805 1.562433 22.433031 22.497302 22.530606 22.552833 22.583494 22.606313 22.616828 22.637766 22.655728 22.664936 22.675970 22.680083 22.688455 22.695590 22.697705 22.746486 15.955365 15.957595 15.957553 15.957523 15.958995 15.958553 15.958938 15.958309 15.958120 15.958197 15.958232 15.958301 15.958277 15.957789 15.957753 15.957735 1.356421 1.340626 1.327953 1.368098 1.390029 1.383391 1.423680 1.451078 1.448829 1.475468 1.466265 1.224726 1.175457 1.303849 1.206872 1.157151 0.810578 0.856374 0.878183 0.946851 1.027745 1.017753 1.030493 1.000209 1.065923 1.070779 1.071912 1.141564 1.077936 1.206605 1.096233 1.141626 1.139036 1.121491 1.332268 1.153126 1.167565 1.208275 1.124275 1.192010 1.085292 1.072107 1.158032 1.305367 1.050051 1.002779 1.543084 1.210988 1.393710 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2.647624 2.667764 2.879848 2.926319 2.739498 2.533233 2.575260 2.578220 2.625053 2.615403 2.635777 2.542251 2.550671 2.561643 2.680355 2.564340 2.591272 2.555502 2.619602 2.590532 2.576623 2.561741 2.616958 2.635735 2.683506 2.819292 2.759879 2.812606 2.754966 2.733448 2.771907 2.828112 57.405786 57.416795 57.414135 57.415010 57.415289 57.410957 57.406434 57.402590 57.393146 57.385599 57.379635 57.376812 57.376335 57.375260 57.370748 57.393757 6.242672786802D+02 PT1601.800S 2018-03-30T05:10:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.393851 -0.395302 -0.391924 -0.384237 -0.381992 -0.386032 -0.360162 -0.468179 -0.359971 -0.207861 -0.710317 -0.458125 -0.350972 -0.206381 -0.350256 -0.707679 0.198027 0.197965 0.197721 0.199411 0.197366 0.197057 0.198653 0.195226 0.194537 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22.67597 22.68008 22.68846 22.69559 22.69771 22.74649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.88876 -9.88825 -9.88785 -9.88768 -9.88590 -9.88418 -9.88408 -9.88396 -9.88278 -9.88205 -9.88171 -9.88150 -9.88136 -9.88126 -9.87724 -9.87608 -0.73084 -0.72396 -0.71383 -0.69927 -0.68112 -0.65979 -0.63503 -0.60837 -0.57812 -0.55162 -0.52776 -0.51122 -0.50874 -0.50443 -0.50371 -0.48148 -0.42474 -0.41455 -0.41175 -0.39628 -0.38738 -0.37942 -0.37511 -0.36974 -0.36542 -0.35882 -0.35205 -0.34043 -0.33819 -0.33212 -0.32433 -0.31370 -0.30779 -0.30141 -0.29711 -0.29099 -0.28898 -0.28398 -0.28337 -0.27786 -0.27342 -0.27264 -0.27213 -0.26962 -0.26815 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.17431 0.81421 0.72367 0.61815 0.85931 0.90726 0.88413 0.04923 0.19673 0.15543 1.17431 0.81421 0.72344 0.61960 0.85877 0.90807 0.88413 0.04972 0.20092 0.15343 1.17431 0.81421 0.72360 0.61848 0.85917 0.90741 0.88415 0.04903 0.19672 0.15517 1.17431 0.81421 0.72372 0.61860 0.85935 0.90725 0.88472 0.04668 0.18773 0.15570 1.17431 0.81422 0.72391 0.61757 0.85958 0.90710 0.88412 0.04713 0.19033 0.15392 1.17433 0.81422 0.72531 0.61474 0.85082 0.91220 0.88337 0.03936 0.21991 0.14599 1.17432 0.81423 0.72489 0.61175 0.85859 0.90679 0.88360 0.03972 0.18888 0.15088 1.17429 0.81420 0.72516 0.64844 0.86360 0.91427 0.88850 0.07834 0.20037 0.15119 1.17431 0.81428 0.72452 0.60687 0.85298 0.90925 0.88619 0.04946 0.18712 0.15154 1.17448 0.81406 0.75515 0.48353 0.87998 0.82101 0.87242 0.07619 0.17541 0.14881 1.17427 0.81436 0.72499 0.68408 0.88548 0.91186 0.90097 0.17198 0.22592 0.20285 1.17429 0.81420 0.72573 0.64711 0.86367 0.91417 0.88861 0.07704 0.19198 0.15296 1.17434 0.81426 0.72709 0.60444 0.84998 0.91166 0.88277 0.03201 0.20801 0.14243 1.17448 0.81407 0.75548 0.48193 0.87995 0.82117 0.87237 0.07344 0.17687 0.14902 1.17431 0.81429 0.72499 0.60552 0.85292 0.90929 0.88686 0.04779 0.17939 0.15061 1.17426 0.81436 0.72491 0.68475 0.88575 0.91261 0.90042 0.17080 0.22589 0.20054 0.51388 0.29371 0.51391 0.29344 0.51385 0.29345 0.51381 0.29139 0.51379 0.29414 0.51383 0.29433 0.51402 0.29217 0.51363 0.29666 0.51371 0.29700 0.51368 0.29728 0.51410 0.29148 0.51356 0.27637 0.51354 0.29879 0.51359 0.29882 0.51055 0.29468 0.51372 0.28188 0.51423 0.29100 0.51420 0.29118 0.51600 0.25998 0.51097 0.27935 0.51144 0.27378 0.51098 0.27943 0.51032 0.29825 0.51359 0.28450 0.51376 0.29737 0.51306 0.28253 0.51601 0.26030 0.51388 0.29389 0.51427 0.29013 0.51137 0.27365 0.51081 0.27835 0.51088 0.27968 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.382445 -0.386603 -0.382251 -0.372276 -0.372190 -0.380245 -0.353652 -0.458359 -0.356512 -0.201048 -0.696759 -0.449749 -0.346981 -0.198778 -0.345973 -0.694299 0.192410 0.192649 0.192702 0.194800 0.192070 0.191848 0.193809 0.189708 0.189284 0.189048 0.194427 0.210062 0.187670 0.187595 0.194774 0.204400 0.194766 0.194620 0.224014 0.209679 0.214784 0.209590 0.191427 0.201910 0.188872 0.204406 0.223691 0.192231 0.195606 0.214980 0.210844 0.209443 0.00000 -6.81783235e-03 7.64462037e-04 -1.95546063e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0173 0.0019 -0.0050 0.0181 -105.9969 -103.7458 -104.7638 -1.5545 1.2640 2.2501 -1.1614 1.0897 0.0717 -1.5545 1.2640 2.2501 52.8589 38.8104 5.5145 6.0847 4.7389 5.3251 10.4141 12.7692 1.2425 2.8698 -22806.4781 -306.3092 -342.4513 193.0820 335.8147 311.3656 19.4927 177.8141 40.2168 -3750.0825 -3808.2881 -109.6197 58.5478 54.0487 96.5607 0 -627.9848525 5.529E-9 2.01E-5 -0.8634904,0.810181,0.0533094,-1.1557556,0.9397884,1.6729306 C01 [X(C16H32)] -0.0068178 0.0007645 -0.0019555 @ -0.000000417 -0.000004751 -0.000010568 -0.000007593 -0.000000514 0.000008374 -0.000000039 0.000000907 0.000006628 0.000002157 -0.000002261 0.000000119 -0.000001367 -0.000002968 -0.000008380 0.000016249 0.000001604 -0.000010752 0.000005966 0.000006061 -0.000000183 -0.000089534 0.000019088 -0.000047815 -0.000017752 -0.000012251 0.000007534 0.000084111 -0.000054371 0.000008834 0.000039094 0.000018094 -0.000016032 0.000087424 -0.000007114 0.000042194 -0.000015543 -0.000005086 0.000024586 -0.000096157 0.000032913 0.000001192 0.000016749 0.000014881 -0.000023598 -0.000023103 -0.000015720 0.000021316 0.000001122 -0.000000271 -0.000015829 -0.000001532 -0.000018656 -0.000001965 0.000001381 0.000018441 -0.000004868 0.000000160 0.000003536 0.000009876 -0.000000146 0.000002746 0.000010719 0.000000708 0.000017373 -0.000004204 -0.000002395 -0.000019856 0.000003039 0.000002002 -0.000002231 -0.000019325 -0.000001116 -0.000017690 -0.000001627 -0.000000281 -0.000001052 -0.000014932 -0.000010397 0.000014896 -0.000003224 0.000001398 0.000005119 0.000007404 0.000002268 0.000002675 0.000012268 0.000001657 0.000017400 -0.000002587 0.000011145 -0.000005601 -0.000012846 0.000014395 -0.000014518 0.000011735 0.000001701 -0.000013415 -0.000003400 0.000002443 -0.000000279 -0.000017407 -0.000020302 0.000021841 -0.000012098 -0.000005134 0.000000328 0.000016802 -0.000000355 -0.000000453 -0.000003969 -0.000006015 0.000017472 0.000001447 -0.000019799 0.000013890 0.000009572 -0.000011619 0.000012427 -0.000006873 0.000008631 -0.000015040 0.000009184 -0.000004339 -0.000005681 -0.000007861 0.000018658 -0.000022850 0.000014685 -0.000001746 0.000003291 0.000025052 -0.000000689 0.000014119 0.000000859 0.000008933 0.000004700 0.000005333 0.000003627 -0.000003874 -0.000012174 0.000005392 -0.000017300 0.000003766 192.17119999999994 AuxInfo=1/0/N:16,11,15,9,13,7,12,5,14,3,10,1,8,2,6,4/CRV:9.3,11.3/rA:48CCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s12;s10s12;s13;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000284171 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H32)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:16,11,15,9,13,7,12,5,14,3,10,1,8,2,6,4/CRV:9.3,11.3/rA:48CCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s12;s10s12;s13;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30120.inp" -scrdir="/scratch/" chk=000284171-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 000284171 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000052 0.064832 0.024969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253986e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.6128317687 224 512 224 64 64 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,11,15,9,13,7,12,5,14,3,10,1,8,2,6,4/CRV:9.3,11.3/rA:48CCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s12;s10s12;s13;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545572 0.000000 1.545437 2.584474 0.000000 2.581024 1.545361 3.965964 0.000000 2.581962 3.966780 1.545612 5.162978 0.000000 3.965274 2.583305 5.167770 1.545199 6.512277 0.000000 3.966529 5.168828 2.584360 6.512623 1.545466 7.752111 0.000000 5.161518 3.967845 6.513252 2.580540 7.743429 1.552735 9.079909 0.000000 5.164819 6.514426 3.967465 7.745823 2.582861 9.080549 1.546050 10.326232 0.000000 6.482331 5.142653 7.726885 3.934058 9.050907 2.559855 10.311072 1.514329 11.626737 0.000000 6.507663 7.746062 5.161593 9.073826 3.961837 10.329341 2.577234 11.647538 1.544257 12.888212 0.000000 8.879073 7.486104 10.049708 6.373112 11.420680 4.947062 12.622143 3.973739 13.978849 2.554855 15.191479 0.000000 10.038828 8.726369 11.302012 7.478337 12.609119 6.159297 13.880741 4.942874 15.184684 3.651612 16.454259 1.552799 0.000000 7.514672 6.192790 8.758933 4.981772 10.073631 3.653897 11.333235 2.554219 12.643388 1.359199 13.904316 1.514439 2.558581 0.000000 11.415245 10.044945 12.617488 8.874608 13.972608 7.482836 15.194304 6.372325 16.539229 4.983152 17.766174 2.582075 1.545872 3.934410 0.000000 12.600264 11.293149 13.871973 10.031007 15.174840 8.718813 16.452371 7.472378 17.752800 6.183404 19.026852 3.962911 2.575272 5.133374 1.544076 0.000000 1.110355 2.179768 2.179896 2.809164 2.809151 4.250920 4.253009 5.276521 5.280091 6.647730 6.685504 9.144779 10.218008 7.764709 11.621499 12.741921 0.000000 1.110239 2.179770 2.179831 2.807530 2.810431 4.251508 4.252898 5.274275 5.282201 6.663749 6.685979 8.986909 10.076232 7.562501 11.496627 12.628307 1.775829 0.000000 2.180302 1.110178 2.814625 2.180450 4.255781 2.811728 5.289581 4.259458 6.695559 5.256919 7.827915 7.594991 8.885802 6.418793 10.128877 11.418284 2.534517 3.095390 0.000000 2.180495 1.110145 2.813176 2.180389 4.255843 2.813998 5.288015 4.258653 6.696149 5.278658 7.826829 7.405348 8.723938 6.174173 9.986644 11.292901 3.095555 2.536323 1.775848 0.000000 2.180360 2.814608 1.110290 4.255161 2.180322 5.288933 2.812772 6.696118 4.256483 7.820205 5.279629 9.991916 11.302155 8.747726 12.573347 13.873835 3.095669 2.534926 3.140147 2.586759 0.000000 2.180500 2.813387 1.110210 4.255533 2.180224 5.287210 2.814000 6.696971 4.255417 7.805322 5.280199 10.132730 11.427524 8.921905 12.686254 13.976116 2.536333 3.095652 2.587028 3.135435 1.775904 0.000000 2.810261 2.180092 4.252696 1.110221 5.280421 2.179558 6.689737 2.803012 7.823675 4.228710 9.201237 6.523919 7.530365 5.055519 8.980570 10.068070 3.134337 2.579323 3.095821 2.534915 4.445538 4.788657 0.000000 2.808225 2.180428 4.252512 1.110549 5.278313 2.179479 6.689414 2.806257 7.821066 4.204282 9.200422 6.741306 7.719755 5.354070 9.141197 10.210892 2.578694 3.128231 2.537094 3.096119 4.788256 4.448402 1.775895 0.000000 2.808942 4.253033 2.179981 5.278078 1.110282 6.688961 2.179934 7.817208 2.812099 9.180099 4.250690 11.503372 12.637330 10.107877 14.037717 15.196486 3.129925 2.580079 4.788507 4.448314 2.536215 3.095492 5.159395 5.452974 0.000000 2.810319 4.252929 2.179830 5.279667 1.110397 6.688534 2.179933 7.819232 2.809464 9.168471 4.249828 11.626781 12.750689 10.260045 14.139900 15.291066 2.580085 3.134415 4.445737 4.788490 3.095524 2.534626 5.459377 5.158770 1.775893 0.000000 4.257626 2.817908 5.293217 2.181254 6.697765 1.109874 7.839816 2.186054 9.217262 2.775703 10.397573 5.105876 6.377180 4.020074 7.589794 8.873998 4.445447 4.789942 2.590131 3.145505 5.477296 5.177137 3.095966 2.533172 7.046752 6.816734 0.000000 4.263084 2.819923 5.296113 2.185414 6.703262 1.108539 7.842994 2.182591 9.223155 2.809263 10.401267 4.810428 6.143338 3.609535 7.391372 8.706105 4.793987 4.456123 3.139671 2.595381 5.182132 5.473890 2.541926 3.098478 6.826707 7.051379 1.775809 0.000000 4.257214 5.291508 2.816405 6.696039 2.181285 7.837294 1.110363 9.215502 2.179787 10.385089 2.802583 12.580143 13.884601 11.328282 15.161618 16.457706 4.790025 4.447159 5.474293 5.175050 2.588298 3.141557 6.816603 7.045352 2.535310 3.096371 7.969655 7.770411 0.000000 4.256454 5.288729 2.813732 6.695180 2.181330 7.834212 1.110276 9.214931 2.179637 10.372107 2.803762 12.690118 13.985177 11.461583 15.253352 16.542396 4.449291 4.789206 5.173820 5.467092 3.135148 2.586796 7.044781 6.818532 3.096333 2.537573 7.763908 7.965486 1.775936 0.000000 5.238227 4.222580 6.653831 2.772991 7.779082 2.171993 9.167890 1.111547 10.340559 2.158274 11.705824 4.581182 5.342690 3.254819 6.782302 7.755190 5.116054 5.407348 4.427343 4.763154 7.010993 6.788196 3.085368 2.537533 7.891729 7.696017 2.537336 3.087572 9.433740 9.268693 0.000000 5.294114 4.263866 6.701640 2.825186 7.835739 2.187612 9.218315 1.108233 10.397903 2.157547 11.757928 4.190711 5.005845 2.676659 6.501230 7.507864 5.476710 5.171562 4.799897 4.450884 6.823339 7.056776 2.592268 3.155177 7.751624 7.959353 3.100396 2.528042 9.310190 9.481904 1.779700 0.000000 5.278804 6.689928 4.252310 7.820027 2.807873 9.205417 2.178380 10.378768 1.109232 11.724896 2.182153 14.044174 15.205610 12.668236 16.591900 17.768778 5.453615 5.160340 7.043484 6.818173 4.447867 4.786736 7.739646 7.936459 2.580267 3.128069 9.471164 9.311119 2.534175 3.093378 10.422237 10.331872 0.000000 5.279419 6.688572 4.251146 7.820512 2.809137 9.203740 2.178127 10.379481 1.109332 11.714420 2.182072 14.143560 15.298495 12.788507 16.676628 17.848271 5.158767 5.459188 6.813303 7.042767 4.786691 4.442831 7.942633 7.737441 3.134575 2.578684 9.299567 9.475121 3.093373 2.532335 10.274613 10.488133 1.774611 0.000000 6.764827 5.366526 7.913044 4.321145 9.285510 2.890821 10.478477 2.230071 11.834163 1.103008 13.043974 2.778479 3.924607 2.121576 5.052384 6.307888 6.873329 7.112326 5.248832 5.559226 8.047530 7.835649 4.849245 4.493196 9.540073 9.362893 2.658970 3.219643 10.584694 10.422292 2.592235 3.124855 12.032190 11.890537 0.000000 6.727077 7.870049 5.323016 9.245728 4.285495 10.435008 2.846108 11.793414 2.198140 12.989014 1.106532 15.198799 16.498576 13.941334 17.780259 19.072534 7.074901 6.845850 7.997350 7.793694 5.206963 5.505507 9.330734 9.500068 4.472562 4.815096 10.538925 10.389030 2.618681 3.169791 11.953826 11.868090 2.546479 3.108301 13.172229 0.000000 7.362256 8.675874 6.101609 9.942660 4.781959 11.253106 3.541005 12.523088 2.205329 13.806158 1.105704 16.137823 17.366789 14.820151 18.706033 19.937630 7.462306 7.465136 8.796267 8.797401 6.270599 6.268636 10.017928 10.014901 4.940888 4.937146 11.352433 11.358542 3.820744 3.819088 12.538457 12.595356 2.532773 2.529185 13.987766 1.787409 0.000000 6.723469 7.863787 5.317057 9.241718 4.283036 10.428393 2.841248 11.789458 2.197904 12.974384 1.106496 15.285766 16.579659 14.046293 17.854408 19.141977 6.845450 7.071987 7.788382 7.986507 5.495260 5.201372 9.496996 9.329540 4.813745 4.473443 10.378437 10.531639 3.160388 2.614589 11.820396 12.001060 3.108246 2.549667 13.036681 1.785587 1.787474 0.000000 9.193862 7.774140 10.278382 6.786426 11.678314 5.350803 12.815230 4.583302 14.199797 3.257158 15.360810 1.111554 2.172185 2.158876 2.772797 4.218999 9.580263 9.264139 7.919164 7.534568 10.100595 10.389770 6.882039 7.304133 11.732674 11.983244 5.557037 4.983490 12.677038 12.906133 5.354843 4.697736 14.242574 14.447429 3.524937 15.288202 16.327345 15.474653 0.000000 8.970417 7.524438 10.075803 6.504489 11.489701 5.010831 12.641329 4.192170 14.033706 2.678243 15.205826 1.108212 2.187810 2.158002 2.829278 4.262918 9.192190 9.211646 7.469933 7.494791 10.056239 10.036838 6.834689 6.810628 11.677679 11.661720 4.924015 4.951503 12.630041 12.612084 4.698146 4.669266 14.185634 14.170397 2.436338 15.239794 16.175209 15.219734 1.779826 0.000000 10.113832 8.877574 11.416800 7.581527 12.666738 6.375167 13.972071 5.098719 15.230588 4.015958 16.529696 2.187011 1.109940 2.773475 2.180458 2.806025 10.325576 10.028835 9.169714 8.835973 11.386171 11.647340 7.469668 7.863715 12.597381 12.835162 6.770375 6.306159 13.950454 14.163099 5.544576 4.915768 15.170523 15.367323 4.542587 16.551120 17.414147 16.728031 2.539975 3.101149 0.000000 9.968142 8.711962 11.288067 7.387340 12.550017 6.142861 13.866736 4.807761 15.132818 3.608493 16.440226 2.183657 1.108583 2.811002 2.184919 2.808153 10.026555 10.039862 8.832849 8.849694 11.396718 11.383917 7.486316 7.468583 12.605206 12.594896 6.305525 6.324253 13.959048 13.947258 4.976374 4.949955 15.175801 15.166158 3.795481 16.558696 17.327936 16.544993 3.088379 2.527426 1.775804 0.000000 7.522772 6.313734 8.813100 5.048625 10.051784 3.926100 11.350036 2.777050 12.603530 2.121319 13.897847 2.229873 2.889679 1.103000 4.319517 5.354503 7.816901 7.407832 6.719456 6.240630 8.762387 9.109846 4.877624 5.478939 9.964568 10.272645 4.545612 3.797684 11.313981 11.583850 3.521331 2.433705 12.531721 12.776865 3.096270 13.907823 14.779980 14.125764 2.591650 3.124990 2.656550 3.223188 0.000000 11.623595 10.225964 12.762559 9.140486 14.144096 7.724274 15.315713 6.738843 16.685382 5.353977 17.870730 2.806099 2.177985 4.201935 1.109494 2.182696 11.929931 11.673793 10.342300 10.046847 12.621699 12.857497 9.205249 9.529719 14.184167 14.395221 7.873744 7.472910 15.202468 15.396493 7.298535 6.804278 16.717289 16.894594 5.482537 17.816039 18.828310 17.977884 2.536155 3.159109 2.530414 3.096381 4.487432 0.000000 11.501144 10.085921 12.650993 8.984256 14.043694 7.536976 15.223187 6.525811 16.600175 5.058676 17.791544 2.803159 2.178498 4.229504 1.109165 2.182415 11.676725 11.687761 10.047702 10.061608 12.634116 12.622396 9.223427 9.211230 14.195492 14.185903 7.480395 7.490530 15.213399 15.201330 6.882022 6.833907 16.726369 16.716208 4.883555 17.826230 18.752458 17.810936 3.082502 2.595887 3.093970 2.540420 4.848003 1.774858 0.000000 13.558104 12.213659 14.791784 10.998285 16.126331 9.640678 17.371869 8.455254 18.699782 7.109579 19.945963 4.780945 3.539168 6.070229 2.204630 1.105677 13.720554 13.614129 12.296299 12.178822 14.765220 14.862091 11.068921 11.200607 16.171905 16.261444 9.739283 9.583822 17.353153 17.433787 8.760858 8.531106 18.736660 18.812301 7.148633 19.971376 20.875207 20.037476 4.898415 4.956306 3.820529 3.826808 6.337654 2.529477 2.532701 0.000000 12.593242 11.329491 13.908590 10.012363 15.175138 8.753883 16.488885 7.432412 17.757942 6.203298 19.063294 4.287388 2.843943 5.309343 2.198005 1.106385 12.638217 12.650194 11.422110 11.437056 13.998417 13.986485 10.086193 10.071419 15.220571 15.210861 8.865991 8.880234 16.568483 16.557044 7.556273 7.521909 17.793991 17.784540 6.268514 19.172846 19.953122 19.159159 4.788186 4.477481 3.173461 2.625208 5.590118 3.108753 2.546703 1.787448 0.000000 12.700564 11.450299 14.005933 10.148264 15.263434 8.911883 16.570014 7.615755 17.832909 6.443157 19.132802 4.286242 2.838987 5.282523 2.197820 1.106479 12.868348 12.631544 11.679340 11.419602 13.982647 14.195850 10.063618 10.359534 15.204401 15.401948 9.198168 8.861063 16.553815 16.732954 7.933805 7.488673 17.779944 17.947906 6.744682 19.158684 20.019768 19.310796 4.452216 4.826059 2.616692 3.163705 5.272841 2.550107 3.108437 1.787488 1.785510 0.000000 C16H32 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,11,15,9,13,7,12,5,14,3,10,1,8,2,6,4/CRV:9.3,11.3/rA:48CCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s12;s10s12;s13;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.3894563 0.0642666 0.0639212 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 62560 LenC2= 8975 LenP2D= 27745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.23D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 202 202 202 202 202 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -627.506454962851 -627.670808832809 -0.164353869957 -627.983480741167 -0.312671908358 -627.983466203887 0.000014537281 -627.984800194704 -0.001333990818 -627.984814350654 -0.000014155949 -627.984826842691 -0.000012492037 -627.984763692763 0.000063149928 -627.984763775557 -0.000000082794 -627.984763796039 -0.000000020482 -627.984763807629 -0.000000011590 -627.984763810527 -0.000000002898 -627.984763810585 -0.000000000058 -627.984763810599 -0.000000000013 -627.984763811 14 6.242675287452e+02 -3.391501878281e+03 1.170636753957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400046. IVT= 172246 IEndB= 172246 NGot= 939524096 MDV= 621819251 LenX= 621819251 LenY= 621768634 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= 25200 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323241784. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.92D+02 7.69D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 2.64D+01 2.46D+00. 144 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 4.15D-02 2.67D-02. 141 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 4.55D-06 2.36D-04. 48 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.76D-10 1.17D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.93D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 624 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.343 -3.360 145.597 -7.946 -1.359 144.045 291.160 -9.603 241.041 -23.566 -0.414 263.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2273.100S 2018-03-30T05:20:01.000+02:00 -9.88874 -9.88824 -9.88784 -9.88768 -9.88590 -9.88418 -9.88407 -9.88396 -9.88278 -9.88205 -9.88171 -9.88150 -9.88136 -9.88125 -9.87724 -9.87608 -0.73083 -0.72396 -0.71383 -0.69927 -0.68112 -0.65979 -0.63503 -0.60837 -0.57812 -0.55162 -0.52775 -0.51122 -0.50874 -0.50443 -0.50370 -0.48147 -0.42474 -0.41455 -0.41175 -0.39627 -0.38737 -0.37942 -0.37511 -0.36974 -0.36542 -0.35882 -0.35205 -0.34043 -0.33819 -0.33212 -0.32433 -0.31369 -0.30779 -0.30141 -0.29711 -0.29099 -0.28898 -0.28398 -0.28337 -0.27786 -0.27342 -0.27264 -0.27213 -0.26961 -0.26815 -0.26734 -0.24959 -0.20035 -0.00612 0.08800 0.08844 0.08992 0.09286 0.09608 0.10196 0.11035 0.11419 0.11914 0.12156 0.13274 0.13905 0.14132 0.14604 0.14949 0.15463 0.15805 0.16117 0.16323 0.16696 0.16862 0.17239 0.17894 0.18096 0.18209 0.18411 0.18520 0.18826 0.19027 0.19594 0.19980 0.19991 0.20261 0.20424 0.20930 0.21608 0.22710 0.22841 0.23614 0.23641 0.23884 0.24449 0.24701 0.24822 0.26173 0.27231 0.27686 0.27968 0.28226 0.28311 0.29472 0.30455 0.30781 0.30830 0.31082 0.31215 0.31617 0.32571 0.32956 0.33412 0.34193 0.35053 0.35277 0.36759 0.37612 0.37765 0.38788 0.39334 0.39541 0.41205 0.41847 0.42508 0.43286 0.43920 0.44787 0.45403 0.46269 0.47667 0.48530 0.49373 0.49826 0.50341 0.51146 0.52282 0.52815 0.53457 0.54943 0.55780 0.56902 0.59081 0.59597 0.61771 0.65844 0.68699 0.75705 0.81219 0.83143 0.84648 0.86813 0.87752 0.90000 0.92479 0.94093 0.96044 0.96289 0.97496 0.98588 0.98790 1.00155 1.00589 1.00863 1.01788 1.02540 1.02805 1.03080 1.05448 1.08217 1.08607 1.08735 1.10178 1.10498 1.12336 1.13069 1.13561 1.15029 1.16011 1.16639 1.17364 1.17849 1.18344 1.18422 1.18840 1.19914 1.21585 1.25380 1.30352 1.31602 1.34159 1.38823 1.40456 1.44909 1.47882 1.56245 22.43304 22.49730 22.53061 22.55284 22.58350 22.60632 22.61683 22.63777 22.65573 22.66494 22.67597 22.68008 22.68846 22.69559 22.69771 22.74650 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.382398 -0.386541 -0.382191 -0.372247 -0.372138 -0.380214 -0.353584 -0.458341 -0.356489 -0.200958 -0.696753 -0.449738 -0.346958 -0.198679 -0.345968 -0.694284 0.192382 0.192627 0.192678 0.194769 0.192040 0.191822 0.193795 0.189687 0.189260 0.189018 0.194413 0.210037 0.187640 0.187564 0.194765 0.204389 0.194752 0.194600 0.223937 0.209673 0.214789 0.209585 0.191420 0.201901 0.188857 0.204388 0.223611 0.192221 0.195601 0.214982 0.210837 0.209438 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 C C C C C C C C C C C C C C C C 0.002611 0.000906 0.001672 0.011235 0.006140 0.024236 0.021621 -0.059187 0.032863 0.022979 -0.062706 -0.056417 0.046287 0.024932 0.041854 -0.059026 0.00000 -6.80661175e-03 2.02637856e-03 -6.91146070e-04 2.52343365e+02 -3.35965694e+00 1.45596528e+02 -7.94608306e+00 -1.35864031e+00 1.44044579e+02 -26.2163 -0.0018 0.0008 0.0024 1.9787 3.1754 10.1106 16.3157 25.6947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.0788 14.6850 25.2307 30.8685 50.9589 57.7648 62.3319 75.1574 80.9733 104.6014 113.7730 115.9451 122.0148 144.5335 145.8683 174.6832 188.5460 226.0433 230.7223 233.9811 282.4992 286.4625 316.2194 379.6156 384.0465 446.8737 472.6984 504.8257 538.0285 716.5803 719.2107 725.5843 726.6758 743.2107 760.6011 783.5657 805.2597 839.8053 886.2310 887.6158 898.4904 916.7331 953.5368 972.4894 977.4981 988.0831 1001.1627 1005.9359 1017.2996 1024.2689 1049.9716 1055.6915 1067.7370 1069.7988 1074.1373 1079.5993 1082.1098 1099.8492 1108.7965 1121.5119 1164.0621 1182.2474 1199.8163 1204.3327 1211.1984 1233.7010 1235.7387 1244.9780 1260.4655 1262.9372 1267.9249 1274.6817 1278.6684 1283.5454 1284.0652 1290.0219 1290.4304 1292.3642 1297.6826 1303.9622 1318.1603 1333.2102 1342.3435 1347.5414 1349.3266 1352.6809 1353.6398 1387.5362 1388.0376 1455.8551 1457.7793 1458.0199 1459.2241 1461.8522 1463.3233 1465.8040 1468.3898 1474.3300 1476.1491 1476.9640 1477.0325 1479.9713 1484.6133 1486.5637 1487.6480 1684.4981 2946.5556 2947.8486 2948.0415 2948.4789 2950.3601 2950.8533 2955.1838 2960.3128 2960.7125 2966.0742 2967.7690 2968.9634 2970.7883 2971.6179 2981.3348 2984.9431 2990.9296 2998.8122 2999.2286 3005.8658 3011.4785 3015.2578 3026.8020 3036.8804 3037.9100 3043.5516 3058.1410 3067.7505 3067.8107 3069.4834 3069.5583 3070.3455 2.4241 3.1935 2.5396 3.0771 3.3944 2.9785 1.6815 2.6595 2.1701 2.1990 1.8865 2.4495 3.0267 1.9714 2.0700 3.6010 2.4158 2.8843 1.1553 1.1061 2.9017 2.2885 3.0867 3.7229 2.6539 3.0178 3.1885 3.2130 2.6085 1.0591 1.0695 1.0845 1.0911 1.1613 1.2763 1.1833 1.3601 1.3018 1.7628 1.8785 1.3009 1.3788 1.3181 1.1013 4.5614 2.0356 3.4435 2.5690 1.8097 1.7643 2.8560 2.0224 1.6941 2.3509 2.5292 2.0705 2.2546 2.2630 2.1930 2.6894 2.1581 1.8376 1.3711 1.4385 1.4510 1.3186 1.3419 1.2940 1.2874 1.2308 1.2218 1.0620 1.1292 1.0606 1.1065 1.2405 1.1239 1.1251 1.2127 1.2894 1.3794 1.4226 1.5059 1.5884 1.6424 1.6738 1.6481 1.2168 1.2148 1.0832 1.0829 1.0751 1.0749 1.0647 1.0776 1.0730 1.0851 1.0858 1.0717 1.0429 1.0427 1.0882 1.0922 1.0789 1.0883 6.6495 1.0609 1.0593 1.0604 1.0596 1.0594 1.0592 1.0594 1.0590 1.0592 1.0601 1.0586 1.0608 1.0366 1.0363 1.0962 1.0973 1.0990 1.0959 1.0996 1.0997 1.0995 1.1035 1.1045 1.1043 1.1031 1.1039 1.0942 1.0994 1.0938 1.0960 1.0993 1.0993 0.0001 0.0004 0.0010 0.0017 0.0052 0.0059 0.0038 0.0089 0.0084 0.0142 0.0144 0.0194 0.0265 0.0243 0.0260 0.0647 0.0506 0.0868 0.0362 0.0357 0.1364 0.1106 0.1819 0.3161 0.2306 0.3551 0.4198 0.4824 0.4449 0.3204 0.3259 0.3364 0.3395 0.3779 0.4350 0.4281 0.5196 0.5409 0.8157 0.8720 0.6187 0.6827 0.7061 0.6136 2.5679 1.1709 2.0336 1.5316 1.1034 1.0906 1.8551 1.3280 1.1379 1.5852 1.7193 1.4218 1.5555 1.6128 1.5885 1.9930 1.7229 1.5132 1.1629 1.2293 1.2542 1.1825 1.2073 1.1817 1.2051 1.1566 1.1573 1.0166 1.0877 1.0295 1.0749 1.2163 1.1026 1.1072 1.2032 1.2917 1.4121 1.4898 1.5988 1.6994 1.7618 1.8044 1.7793 1.3802 1.3790 1.3527 1.3558 1.3465 1.3486 1.3406 1.3595 1.3583 1.3785 1.3905 1.3758 1.3404 1.3403 1.4043 1.4184 1.4048 1.4191 11.1168 5.4269 5.4237 5.4296 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