Gaussian 09 GINC-KIMIK2031 CBGUSER 000092492 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:11,13,14,16,6,9,8,12,5,10,4,15,7,3,2,1/CRV:3.3,4.3,8.3,10.3,12.3,13.3/rA:35ONCCCCC3CCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s3;s4;s2s6;s7s8;s3;s7;s2;s10;s1s12;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21435.inp" -scrdir="/scratch/" chk=000092492.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 000092492 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 16 15 35 4 9 13 5 6 7 11 5 8 17 18 19 9 20 21 10 12 10 22 23 24 25 14 26 27 28 15 29 30 31 32 16 33 16 34 1.3613 0.9727 1.4799 1.4693 1.4639 1.5422 1.5485 1.5347 1.5415 1.5306 1.5431 1.0983 1.0972 1.0989 1.5359 1.0977 1.0983 1.4139 1.4062 1.513 1.0978 1.0989 1.0977 1.0965 1.405 1.0965 1.0961 1.0952 1.3962 1.0865 1.0958 1.0945 1.0957 1.3921 1.0875 1.3898 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 9 5 5 5 6 6 7 2 2 2 5 5 8 3 3 3 4 4 18 3 3 3 9 9 20 3 3 10 4 4 4 10 10 22 2 2 2 6 6 24 7 7 8 3 3 3 26 26 27 7 7 15 2 2 2 30 30 31 10 10 16 1 1 12 14 14 15 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 35 9 13 13 6 7 11 7 11 11 5 8 17 8 17 17 4 18 19 18 19 19 9 20 21 20 21 21 10 12 12 10 22 23 22 23 23 6 24 25 24 25 25 8 14 14 26 27 28 27 28 28 15 29 29 30 31 32 31 32 32 16 33 33 12 16 16 15 34 34 108.9344 113.5065 111.8184 111.1605 107.8273 109.4972 107.7693 109.2026 109.4944 112.9179 113.1724 111.807 107.7549 108.7876 109.0049 106.0323 109.2584 110.7451 110.6494 110.3219 109.7698 106.0606 112.776 110.5587 109.4633 108.8255 108.724 106.2688 120.1078 121.4998 118.3282 115.3622 109.8839 107.9037 109.7558 106.9015 106.6214 114.4202 110.4644 108.5645 109.2474 109.5041 104.1329 122.1106 119.8822 118.0027 111.0531 111.291 112.1083 107.6185 106.5813 107.9513 121.1453 120.712 118.1405 110.3369 113.1052 110.6549 108.0084 106.1732 108.2827 120.7307 120.1459 119.1228 119.9167 119.9541 120.1291 119.7566 119.3662 120.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 9 9 9 13 13 13 4 4 4 13 13 13 4 4 4 9 9 9 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 5 5 5 6 6 6 7 7 7 2 2 2 8 8 8 17 17 17 2 2 2 5 5 5 17 17 17 3 3 3 20 20 20 21 21 21 3 3 12 12 3 3 10 10 4 4 22 22 23 23 7 7 8 8 7 7 29 29 10 10 33 33 1 1 12 12 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 12 16 5 8 17 5 8 17 6 24 25 6 24 25 30 31 32 30 31 32 4 18 19 4 18 19 4 18 19 9 20 21 9 20 21 9 20 21 10 12 10 12 10 12 26 27 28 26 27 28 26 27 28 3 18 19 3 18 19 3 18 19 10 22 23 10 22 23 10 22 23 2 24 25 2 24 25 2 24 25 8 14 8 14 15 29 15 29 7 14 7 14 7 14 16 33 16 33 1 16 1 16 15 34 15 34 14 34 14 34 -179.9417 -0.0824 51.9952 -71.2747 172.5922 -74.7424 161.9877 45.8546 -45.997 -169.7672 76.6386 81.0855 -42.6847 -156.2789 -172.9116 65.9843 -55.7059 59.0887 -62.0154 176.2944 58.9729 -62.7439 179.9408 -59.7373 178.5459 61.2306 177.0831 55.3663 -61.949 -54.4036 -176.4939 66.7704 64.4948 -57.5955 -174.3312 -171.3991 66.5107 -50.225 27.6199 -155.3424 -90.2342 86.8034 147.6986 -35.2637 -52.0104 67.8635 -171.1161 65.0215 -175.1046 -54.0842 -173.0754 -53.2016 67.8189 -59.2798 62.6922 179.2184 65.6402 -172.3878 -55.8616 -179.1643 -57.1923 59.3339 87.3052 -37.391 -153.272 -38.4127 -163.1088 81.0101 -155.5194 79.7844 -36.0966 48.4906 172.9101 -73.6338 171.5518 -64.0287 49.4274 -73.103 51.3165 164.7726 -1.6791 179.1119 -178.8098 1.9813 -178.7976 0.6621 -1.7088 177.7509 7.1736 -173.6032 131.9364 -48.8404 -112.7999 66.4232 -1.084 179.204 179.6748 -0.0371 -179.6378 0.5031 0.889 -178.9701 -0.1535 -179.7911 179.5614 -0.0762 -179.4093 0.2227 0.4498 -179.9182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8545 LenP2D= 29045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.00D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00469 0.00617 0.00823 0.00940 0.01106 0.01151 0.01507 0.01710 0.02068 0.02084 0.02103 0.02181 0.02184 0.02198 0.02211 0.02428 0.03056 0.03593 0.04303 0.04405 0.04722 0.04787 0.04933 0.05160 0.05293 0.05540 0.05551 0.05679 0.05796 0.06386 0.06842 0.06865 0.07594 0.07814 0.07882 0.07971 0.08541 0.09498 0.09571 0.09715 0.10598 0.10987 0.14200 0.15032 0.15530 0.15776 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16117 0.16719 0.17428 0.18255 0.21333 0.22975 0.23007 0.24584 0.24923 0.25829 0.26319 0.26670 0.27665 0.28292 0.28429 0.30026 0.31309 0.32620 0.33757 0.33804 0.33828 0.33873 0.33916 0.33919 0.33956 0.33995 0.34050 0.34101 0.34122 0.34153 0.34159 0.34218 0.34492 0.34681 0.35088 0.35216 0.35964 0.36137 0.39016 0.41845 0.43954 0.45372 0.45884 0.47311 0.49626 0.52819 RFO step: Lambda=-6.62393873D-07. 1 2 0.00124694 0.00000078 0.00000109 0.00000092 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 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 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 2.66668 1.86949 2.82713 2.81446 2.79358 2.94083 2.96764 2.91671 2.92403 2.93461 2.92465 2.09218 2.09352 2.09425 2.93468 2.09358 2.09618 2.69937 2.67497 2.88749 2.09174 2.09637 2.08981 2.08926 2.67584 2.09065 2.08910 2.08866 2.66353 2.06598 2.08854 2.11334 2.08907 2.66331 2.07376 2.67222 2.07460 1.93014 1.95715 1.97704 1.98344 1.87669 1.90236 1.90849 1.90096 1.90756 1.96569 1.96169 1.94910 1.85097 1.90493 1.91204 1.88272 1.91792 1.90536 1.92230 1.92216 1.92112 1.87450 1.95216 1.91255 1.88880 1.91412 1.92124 1.87314 2.09849 2.10525 2.07826 2.01032 1.88646 1.88574 1.92490 1.89187 1.85837 1.98487 1.88748 1.89170 1.92419 1.90477 1.86694 2.13799 2.07475 2.07037 1.91493 1.94197 1.95838 1.88783 1.86990 1.88810 2.11280 2.11692 2.05345 1.90330 2.01423 1.90618 1.87685 1.88154 1.87747 2.13072 2.07508 2.07737 2.03778 2.14433 2.10107 2.06871 2.10456 2.10991 3.13962 -0.00119 0.95208 -1.19568 3.04097 -1.32144 2.81399 0.76745 -0.88684 -3.03026 1.23479 1.38338 -0.76004 -2.77816 -3.02175 1.14740 -0.96965 1.00121 -1.11283 3.05331 1.01907 -1.09071 3.13837 -1.03908 3.13433 1.08023 3.08842 0.97864 -1.07547 -0.96248 -3.08902 1.15681 1.09657 -1.02997 -3.06732 -3.03243 1.12421 -0.91314 0.49995 -2.69448 -1.54284 1.54592 2.62122 -0.57320 -0.91801 1.17045 -2.99449 1.13203 -3.06270 -0.94445 -3.03580 -0.94734 1.17091 -1.04076 1.05887 3.12242 1.13159 -3.05197 -0.98842 -3.09376 -0.99413 1.06942 1.52681 -0.63432 -2.63878 -0.65290 -2.81403 1.46469 -2.72908 1.39297 -0.61149 0.91306 3.03620 -1.20129 3.03870 -1.12135 0.92435 -1.18741 0.93574 2.98143 -0.05380 3.10119 3.13981 0.01161 -3.09858 0.04899 -0.00921 3.13836 0.13162 -3.02334 2.27234 -0.88262 -1.98265 1.14558 -0.00764 3.13958 -3.13636 0.01086 -3.13838 0.00245 -0.00256 3.13827 0.00088 -3.13831 3.13685 -0.00235 -3.14061 -0.00142 0.00180 3.14099 -0.00002 -0.00013 -0.00004 -0.00003 -0.00009 0.00000 -0.00004 -0.00026 0.00002 -0.00006 0.00006 0.00000 -0.00003 0.00003 -0.00010 -0.00001 0.00001 0.00006 -0.00007 0.00006 -0.00002 0.00003 0.00004 0.00009 0.00001 -0.00001 0.00002 0.00006 -0.00002 0.00008 0.00003 -0.00004 0.00003 0.00013 -0.00003 0.00003 0.00003 -0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00005 0.00002 0.00001 -0.00009 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00012 0.00006 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00005 -0.00006 0.00001 0.00005 0.00003 0.00004 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00000 0.00003 -0.00001 -0.00007 0.00000 -0.00010 0.00006 0.00004 0.00001 -0.00002 0.00000 0.00005 -0.00008 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00006 -0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00005 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0.00102 0.00013 0.00011 -0.00028 -0.00043 -0.00045 -0.00084 -0.00046 -0.00049 -0.00087 0.00080 0.00075 -0.00007 -0.00011 -0.00060 -0.00110 0.00026 -0.00023 -0.00145 -0.00140 -0.00169 -0.00164 -0.00215 -0.00211 0.00000 -0.00022 -0.00004 -0.00026 -0.00032 -0.00030 0.00016 0.00018 -0.00003 -0.00003 0.00019 0.00019 0.00020 0.00020 0.00018 0.00018 0.00011 -0.00025 -0.00010 -0.00004 -0.00032 -0.00017 -0.00016 -0.00077 0.00005 -0.00019 0.00020 -0.00001 -0.00013 0.00005 -0.00041 -0.00009 0.00003 0.00021 -0.00013 0.00020 -0.00009 0.00005 0.00005 0.00025 -0.00001 -0.00005 0.00004 0.00009 -0.00006 0.00016 0.00006 -0.00015 0.00005 0.00029 -0.00008 -0.00005 0.00002 -0.00038 -0.00003 -0.00024 -0.00015 0.00012 0.00013 0.00042 0.00012 -0.00018 -0.00058 0.00010 -0.00034 -0.00006 0.00006 0.00026 -0.00001 -0.00003 0.00023 0.00015 0.00015 -0.00006 -0.00044 0.00017 -0.00031 0.00027 -0.00010 0.00022 -0.00027 0.00007 -0.00010 0.00009 0.00017 0.00007 0.00041 -0.00028 -0.00022 -0.00017 0.00025 0.00012 0.00003 -0.00016 0.00059 -0.00090 -0.00023 0.00016 0.00007 0.00032 0.00020 -0.00017 -0.00020 0.00008 -0.00024 -0.00014 0.00002 0.00013 0.00031 0.00013 0.00020 -0.00007 -0.00063 -0.00001 -0.00039 0.00023 0.00016 0.00005 -0.00014 0.00009 0.00019 -0.00050 0.00031 -0.00044 -0.00049 -0.00016 -0.00006 0.00016 0.00030 0.00040 0.00062 0.00048 0.00043 0.00142 -0.00002 -0.00007 0.00091 -0.00120 -0.00143 -0.00166 -0.00079 -0.00103 -0.00126 -0.00014 -0.00045 -0.00014 -0.00042 -0.00073 -0.00042 -0.00005 -0.00036 -0.00005 0.00041 0.00063 0.00097 0.00070 0.00092 0.00126 -0.00006 0.00016 0.00050 0.00002 0.00119 -0.00027 0.00090 0.00026 0.00143 -0.00185 -0.00177 -0.00206 -0.00157 -0.00149 -0.00178 -0.00193 -0.00185 -0.00214 -0.00005 0.00031 -0.00018 -0.00038 -0.00002 -0.00050 -0.00020 0.00016 -0.00032 0.00115 0.00134 0.00129 0.00122 0.00141 0.00136 0.00088 0.00107 0.00102 -0.00059 -0.00038 -0.00122 -0.00093 -0.00072 -0.00156 -0.00119 -0.00098 -0.00182 0.00101 0.00104 -0.00013 -0.00011 -0.00094 -0.00142 0.00022 -0.00027 -0.00164 -0.00166 -0.00164 -0.00167 -0.00212 -0.00215 0.00001 -0.00028 0.00004 -0.00026 -0.00027 -0.00022 0.00019 0.00024 -0.00001 -0.00006 0.00028 0.00024 0.00017 0.00021 0.00012 0.00016 2.66679 1.86924 2.82703 2.81442 2.79325 2.94066 2.96749 2.91594 2.92407 2.93441 2.92484 2.09217 2.09339 2.09430 2.93427 2.09350 2.09620 2.69958 2.67485 2.88770 2.09165 2.09642 2.08986 2.08951 2.67582 2.09060 2.08913 2.08874 2.66347 2.06614 2.08860 2.11320 2.08911 2.66360 2.07367 2.67217 2.07462 1.92976 1.95712 1.97679 1.98329 1.87681 1.90249 1.90891 1.90107 1.90738 1.96510 1.96179 1.94876 1.85091 1.90499 1.91229 1.88271 1.91789 1.90559 1.92244 1.92231 1.92106 1.87406 1.95233 1.91224 1.88907 1.91402 1.92145 1.87287 2.09855 2.10515 2.07835 2.01049 1.88653 1.88615 1.92462 1.89165 1.85820 1.98511 1.88760 1.89173 1.92403 1.90536 1.86604 2.13775 2.07491 2.07045 1.91524 1.94216 1.95821 1.88762 1.86999 1.88785 2.11265 2.11694 2.05358 1.90361 2.01437 1.90638 1.87678 1.88091 1.87746 2.13033 2.07531 2.07753 2.03783 2.14419 2.10117 2.06891 2.10406 2.11022 3.13918 -0.00168 0.95191 -1.19574 3.04113 -1.32115 2.81439 0.76807 -0.88636 -3.02983 1.23621 1.38336 -0.76011 -2.77725 -3.02294 1.14597 -0.97131 1.00041 -1.11386 3.05205 1.01892 -1.09116 3.13823 -1.03950 3.13360 1.07980 3.08836 0.97828 -1.07552 -0.96207 -3.08839 1.15778 1.09727 -1.02905 -3.06606 -3.03250 1.12437 -0.91264 0.49997 -2.69329 -1.54311 1.54682 2.62149 -0.57177 -0.91986 1.16868 -2.99655 1.13046 -3.06418 -0.94623 -3.03773 -0.94919 1.16877 -1.04081 1.05918 3.12225 1.13121 -3.05199 -0.98892 -3.09396 -0.99397 1.06910 1.52796 -0.63298 -2.63749 -0.65168 -2.81262 1.46605 -2.72820 1.39404 -0.61047 0.91247 3.03582 -1.20251 3.03776 -1.12207 0.92278 -1.18860 0.93476 2.97961 -0.05279 3.10223 3.13968 0.01151 -3.09952 0.04757 -0.00900 3.13809 0.12998 -3.02500 2.27070 -0.88428 -1.98477 1.14343 -0.00763 3.13929 -3.13632 0.01060 -3.13865 0.00222 -0.00236 3.13851 0.00087 -3.13837 3.13713 -0.00212 -3.14044 -0.00120 0.00192 3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000038 0.005049 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.734376e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 16 15 35 4 9 13 5 6 7 11 5 8 17 18 19 9 20 21 10 12 10 22 23 24 25 14 26 27 28 15 29 30 31 32 16 33 16 34 1.4111 0.9893 1.4961 1.4893 1.4783 1.5562 1.5704 1.5435 1.5473 1.5529 1.5477 1.1071 1.1078 1.1082 1.553 1.1079 1.1092 1.4284 1.4155 1.528 1.1069 1.1094 1.1059 1.1056 1.416 1.1063 1.1055 1.1053 1.4095 1.0933 1.1052 1.1183 1.1055 1.4094 1.0974 1.4141 1.0978 -DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 4 4 9 5 5 5 6 6 7 2 2 2 5 5 8 3 3 3 4 4 18 3 3 3 9 9 20 3 3 10 4 4 4 10 10 22 2 2 2 6 6 24 7 7 8 3 3 3 26 26 27 7 7 15 2 2 2 30 30 31 10 10 16 1 1 12 14 14 15 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 35 9 13 13 6 7 11 7 11 11 5 8 17 8 17 17 4 18 19 18 19 19 9 20 21 20 21 21 10 12 12 10 22 23 22 23 23 6 24 25 24 25 25 8 14 14 26 27 28 27 28 28 15 29 29 30 31 32 31 32 32 16 33 33 12 16 16 15 34 34 110.5891 112.1363 113.2759 113.643 107.5265 108.9973 109.3483 108.9167 109.2951 112.6256 112.3967 111.675 106.0528 109.1442 109.5516 107.8719 109.8888 109.1691 110.1395 110.1316 110.0721 107.4008 111.8504 109.5812 108.2205 109.671 110.0787 107.3231 120.2344 120.622 119.0756 115.1827 108.0864 108.0451 110.2886 108.3959 106.4766 113.7246 108.1447 108.3864 110.248 109.1355 106.968 122.4976 118.8745 118.6236 109.7172 111.2665 112.2069 108.1645 107.1376 108.18 121.0543 121.2907 117.6541 109.0508 115.4071 109.2161 107.5356 107.8045 107.5711 122.0813 118.8931 119.0248 116.7565 122.8608 120.3827 118.5286 120.5824 120.8888 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 35 35 9 9 9 13 13 13 4 4 4 13 13 13 4 4 4 9 9 9 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 5 5 5 6 6 6 7 7 7 2 2 2 8 8 8 17 17 17 2 2 2 5 5 5 17 17 17 3 3 3 20 20 20 21 21 21 3 3 12 12 3 3 10 10 4 4 22 22 23 23 7 7 8 8 7 7 29 29 10 10 33 33 1 1 12 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 12 16 5 8 17 5 8 17 6 24 25 6 24 25 30 31 32 30 31 32 4 18 19 4 18 19 4 18 19 9 20 21 9 20 21 9 20 21 10 12 10 12 10 12 26 27 28 26 27 28 26 27 28 3 18 19 3 18 19 3 18 19 10 22 23 10 22 23 10 22 23 2 24 25 2 24 25 2 24 25 8 14 8 14 15 29 15 29 7 14 7 14 7 14 16 33 16 33 1 16 1 16 15 34 15 34 14 34 14 179.887 -0.0679 54.5501 -68.5072 174.2346 -75.7131 161.2296 43.9715 -50.8124 -173.6213 70.7485 79.262 -43.5469 -159.1771 -173.1333 65.7414 -55.5566 57.3649 -63.7604 174.9416 58.3882 -62.4929 179.8153 -59.5348 179.5842 61.8924 176.9532 56.0721 -61.6196 -55.1463 -176.988 66.2804 62.8288 -59.0129 -175.7445 -173.7455 64.4128 -52.3189 28.6448 -154.3823 -88.3983 88.5746 150.1851 -32.842 -52.5979 67.062 -171.5714 64.8604 -175.4797 -54.1131 -173.9385 -54.2787 67.088 -59.6309 60.6688 178.9016 64.8353 -174.865 -56.6322 -177.2592 -56.9595 61.2733 87.48 -36.3439 -151.1911 -37.4084 -161.2323 83.9205 -156.3648 79.8113 -35.0359 52.3144 173.9616 -68.8289 174.1044 -64.2484 52.9611 -68.0335 53.6137 170.8232 -3.0827 177.6848 179.8979 0.6654 -177.5355 2.807 -0.528 179.8146 7.5411 -173.2246 130.1955 -50.5701 -113.5974 65.6369 -0.4376 179.8845 -179.7002 0.622 -179.816 0.1401 -0.1465 179.8096 0.0506 -179.8121 179.728 -0.1347 -179.9435 -0.0812 0.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:11,13,14,16,6,9,8,12,5,10,4,15,7,3,2,1/CRV:3.3,4.3,8.3,10.3,12.3,13.3/rA:35ONCCCCC3CCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s3;s4;s2s6;s7s8;s3;s7;s2;s10;s1s12;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.965780 0.000000 4.953349 2.969763 0.000000 6.525754 1.479883 2.505611 0.000000 6.137290 2.513040 1.542176 1.530586 0.000000 5.561565 2.526598 1.548538 2.901908 2.497703 0.000000 3.678820 3.532224 1.534726 2.936590 2.512687 2.513308 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0.51713 0.26881 0.51710 0.22802 0.51766 0.25308 0.52200 0.28012 0.51791 0.25327 0.52124 0.23966 0.51973 0.26216 0.49413 0.15283 -0.1918 0.6302 -0.4508 0.7982 -86.6555 -95.6871 -97.0746 10.5865 2.7887 -1.7230 6.4836 -2.5480 -3.9355 10.5865 2.7887 -1.7230 75.5154 16.0075 2.0202 13.2982 34.6845 8.6645 0.2330 2.2584 -4.7874 10.0798 -2638.0415 -1059.7750 -507.0234 159.4933 60.6668 13.9627 -15.8954 -9.1451 -7.7650 -724.6311 -604.0423 -275.1907 9.4093 10.8767 -5.5835 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 0 198.15589999999992 AuxInfo=1/0/N:11,13,14,16,6,9,8,12,5,10,4,15,7,3,2,1/CRV:3.3,4.3,8.3,10.3,12.3,13.3/rA:35ONCCCCC3CCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s3;s4;s2s6;s7s8;s3;s7;s2;s10;s1s12;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.056947 0.000000 4.970220 3.007177 0.000000 6.606343 1.496052 2.545132 0.000000 6.176874 2.533803 1.556219 1.552926 0.000000 5.588701 2.547745 1.570410 2.936500 2.521894 0.000000 3.716828 3.570730 1.543454 2.965392 2.523460 2.533778 0.000000 5.774151 2.518678 3.027726 1.547656 2.526497 3.635484 2.592405 0.000000 6.160313 1.489347 2.587131 2.476994 2.946854 1.552965 3.050148 3.070626 0.000000 4.246524 3.352678 2.577413 2.596631 2.858315 3.363145 1.428448 1.527996 3.217385 0.000000 5.128068 4.407767 1.547330 3.907306 2.532119 2.542889 2.571774 4.443846 3.933116 3.845757 0.000000 2.401843 4.868831 2.571332 4.379172 3.815802 3.360606 1.415534 3.873977 4.077550 2.451418 2.962853 0.000000 8.354559 1.478297 3.866253 2.484232 3.175273 3.235073 4.798472 3.826648 2.483835 4.751128 4.984843 6.080113 0.000000 3.743351 4.561176 3.868935 3.895027 4.252653 4.575023 2.449277 2.532350 4.330562 1.415992 4.978839 2.800155 6.012810 0.000000 1.411146 5.761672 3.873584 5.248601 4.947331 4.578831 2.459430 4.364072 5.001832 2.837108 4.347619 1.409481 7.101969 2.426846 0.000000 2.481219 5.646751 4.397618 5.066347 5.137517 5.094978 2.854900 3.849426 5.121167 2.472084 5.205542 2.449978 7.086136 1.409363 1.414080 0.000000 7.592696 2.092830 3.506637 1.107132 2.188164 3.920496 3.982244 2.161635 3.397300 3.483010 4.711078 5.395305 2.567332 4.670155 6.219516 5.929354 0.000000 7.073721 2.803007 2.186628 2.196166 1.107844 2.759721 3.485267 3.494447 3.304289 3.942667 2.727406 4.683635 2.895736 5.347428 5.913856 6.204503 2.509743 0.000000 6.172905 3.484581 2.199456 2.195690 1.108229 3.500407 2.781419 2.739460 3.970570 3.001510 2.788295 3.951696 4.132260 4.250994 4.968582 5.104600 2.536821 1.786005 0.000000 5.071514 3.486176 2.204485 3.927949 3.492165 1.107877 2.759687 4.362626 2.190296 3.757660 2.814749 3.117492 4.213786 4.746463 4.269099 4.980327 4.962087 3.784022 4.360640 0.000000 6.532935 2.880606 2.187685 3.375033 2.783324 1.109249 3.486435 4.404937 2.196572 4.339511 2.694359 4.293570 3.033994 5.619416 5.587778 6.165022 4.168771 2.559552 3.790959 1.785963 0.000000 6.235978 2.579885 3.866634 2.164287 3.456186 4.120311 3.364880 1.106901 3.156085 2.175532 5.364183 4.537013 3.906993 2.773529 4.844734 4.132257 2.608224 4.316893 3.802541 4.774964 4.912482 0.000000 6.203534 3.404071 3.717538 2.165540 2.949536 4.578827 3.251739 1.109350 4.135983 2.152976 4.951840 4.446891 4.531898 2.847599 4.815804 4.172924 2.319576 3.884127 2.754887 5.337206 5.270741 1.775510 0.000000 6.905687 2.113519 3.544033 3.415723 3.919821 2.196223 4.073475 4.075015 1.105880 4.263251 4.726837 4.957724 2.600693 5.271109 5.845081 5.994021 4.190747 4.073668 4.987529 2.560083 2.499127 3.978304 5.139412 0.000000 5.483500 2.116421 2.892262 2.798397 3.423111 2.181665 2.755677 2.789160 1.105589 2.665840 4.314564 3.643880 3.391158 3.520428 4.309068 4.270102 3.780611 4.047421 4.285962 2.470416 3.097975 2.694281 3.897714 1.777338 0.000000 6.217604 4.532156 2.184780 4.145261 2.705153 2.814450 3.519544 5.003148 4.209092 4.679141 1.106325 4.048811 4.773663 5.917599 5.442646 6.257894 4.792908 2.430606 3.046106 3.238040 2.509152 5.905356 5.490397 4.868632 4.826510 0.000000 5.014358 5.079122 2.203913 4.282887 2.847630 3.519932 2.799886 4.622110 4.775377 3.962339 1.105502 3.049514 5.722894 4.965917 4.289416 5.124127 4.981081 3.163442 2.653570 3.804803 3.746006 5.643812 4.903949 5.667097 5.037115 1.791270 0.000000 4.709600 5.034797 2.215537 4.742180 3.511317 2.763341 2.913651 5.151954 4.254702 4.321815 1.105269 2.829664 5.650634 5.289073 4.180150 5.258673 5.640774 3.717913 3.839693 2.584472 2.958348 5.982607 5.759065 4.915368 4.538825 1.779384 1.790590 0.000000 2.568815 5.427792 2.797961 5.032583 4.213833 3.471604 2.192378 4.778503 4.509930 3.454454 2.645636 1.093270 6.483243 3.892806 2.147623 3.422932 6.050929 4.898252 4.382219 3.028533 4.231407 5.485297 5.366584 5.282893 4.252434 3.698711 2.781808 2.151291 0.000000 8.848940 2.115047 4.610692 3.425899 4.164983 3.653246 5.479707 4.596902 2.711303 5.438499 5.721881 6.668561 1.105206 6.610031 7.645929 7.632906 3.572514 3.895097 5.172508 4.455991 3.410669 4.477138 5.394109 2.359661 3.585759 5.505254 6.561405 6.242971 7.038696 0.000000 8.435105 2.203329 3.648193 2.875285 2.993327 3.059354 4.867772 4.361135 2.862380 5.108485 4.465929 6.084182 1.118334 6.464300 7.254342 7.431449 3.000699 2.366037 3.950700 4.052192 2.514473 4.673104 5.018651 3.001279 3.906632 4.040829 5.238570 5.142338 6.318843 1.793587 0.000000 9.067027 2.117362 4.577742 2.697528 3.565021 4.208290 5.434227 4.005208 3.426264 5.187308 5.689336 6.792490 1.105487 6.407760 7.754420 7.600425 2.304635 3.263165 4.327501 5.233226 4.029252 4.034192 4.486087 3.617220 4.195608 5.448605 6.291658 6.472030 7.274662 1.786269 1.794219 0.000000 4.639409 4.891445 4.745159 4.227456 4.872609 5.382260 3.440919 2.705133 4.882899 2.170458 5.944874 3.897534 6.331672 1.097384 3.420243 2.165952 4.818913 5.956400 4.828794 5.639834 6.402195 2.628216 2.795930 5.769571 4.037658 6.825985 5.913265 6.330475 4.990140 6.901791 6.922007 6.582303 0.000000 2.754128 6.599260 5.495365 6.038302 6.198026 6.149260 3.952714 4.715436 6.087542 3.463926 6.271358 3.449084 8.060338 2.183102 2.190615 1.097829 6.846132 7.276582 6.117242 5.980567 7.231255 4.856258 4.933426 6.905687 5.162356 7.335597 6.139561 6.276329 4.329333 8.568496 8.465322 8.538787 2.500394 0.000000 0.989291 7.679867 5.800985 7.213637 6.919875 6.409416 4.441467 6.220633 6.828808 4.720398 6.058906 3.240686 9.037397 3.934724 1.987939 2.539845 8.165957 7.870740 6.872554 5.911460 7.397256 6.580633 6.579917 7.563336 6.049018 7.156748 5.903796 5.686745 3.540622 9.514503 9.201580 9.707759 4.660004 2.391242 0.000000 1.0324085 0.3847330 0.3322521 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8534 LenP2D= 28923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.40D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.619321242065 -673.717632973322 -0.098311731256 -673.918040665980 -0.200407692659 -673.924418876803 -0.006378210823 -673.937875042074 -0.013456165271 -673.938441554241 -0.000566512167 -673.938468364600 -0.000026810359 -673.938474019357 -0.000005654756 -673.938490365979 -0.000016346622 -673.938490848461 -0.000000482482 -673.938490917176 -0.000000068715 -673.938491105614 -0.000000188438 -673.938491120921 -0.000000015308 -673.938491121533 -0.000000000611 -673.938491121557 -0.000000000025 -673.938491121583 -0.000000000026 -673.938491122 16 6.712938257346e+02 -3.891463590818e+03 1.384632396541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.54737974e-02 2.47928598e-01 -1.77374921e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 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 0.019462660 -0.028187963 0.007175927 -0.009924010 0.005122411 0.002576779 0.000230405 -0.007166482 -0.005279492 0.007144286 0.011699759 -0.001948893 0.001212832 0.001210069 -0.001421609 -0.002819387 -0.002477462 0.004153003 -0.000313083 -0.001183750 -0.000200825 -0.000063489 -0.001849895 -0.001742985 0.012456767 0.003522339 0.006648441 -0.007454455 0.004734917 -0.000899158 0.004079899 0.000149638 0.002135774 -0.002911739 -0.010692351 0.000640096 -0.005501361 0.005824387 0.001509009 -0.002272293 -0.000100153 -0.000110112 -0.017887267 0.004451321 -0.003912201 0.000990420 0.016964819 -0.001871180 -0.006858839 0.002313586 -0.000118207 -0.004595564 -0.005266123 0.001542610 0.003807835 0.000755609 -0.004941369 0.005301023 -0.002836577 0.003080798 -0.004532166 -0.005649531 -0.003509405 -0.003408611 0.003258321 0.003394096 -0.001373780 0.004141968 -0.006296792 -0.007128077 0.000311949 0.002022907 0.007398414 0.003832738 -0.000545939 -0.006482544 -0.001153564 -0.000299320 0.003494215 0.000960375 -0.005079222 0.004405705 -0.003940293 0.004141409 0.001215701 -0.005380481 -0.000270321 -0.000766087 -0.000462996 0.006482229 -0.005348380 -0.013011601 -0.004674738 -0.001781590 0.003701794 -0.005430973 -0.001938928 0.005977781 -0.000674653 0.007996650 0.003993161 0.001249031 0.014164838 0.006432282 0.002475285 0.028187963 0.006279006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.947574087932 -673.947599910225 -0.000025822293 -673.947759077162 -0.000159166937 -673.947754196137 0.000004881025 -673.947760981612 -0.000006785475 -673.947760931338 0.000000050274 -673.947761032540 -0.000000101202 -673.947761036750 -0.000000004210 -673.947761036812 -0.000000000062 -673.947761036849 -0.000000000037 -673.947761036847 0.000000000002 -673.947761037 11 6.704489691913e+02 -3.868582438583e+03 1.373750945938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 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 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0.01193 0.02298 -0.00057 0.01064 0.01652 -0.02097 0.05192 -0.03860 -0.02430 0.01147 -0.00184 -0.00694 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13231 0.85944 0.94826 0.89987 0.98777 1.16096 1.30392 0.22416 0.40167 0.52270 1.15941 0.83087 0.83322 0.73469 0.88912 1.18192 0.93640 0.01942 0.37026 0.09267 1.17435 0.81390 0.71944 0.54108 0.85444 0.86312 0.85806 0.01748 -0.04494 -0.03452 1.17438 0.81403 0.72583 0.60501 0.88984 0.88082 0.81013 0.11697 0.05882 0.05449 1.17429 0.81412 0.71904 0.66313 0.89180 0.88097 0.88799 0.21318 0.10145 0.18524 1.17432 0.81412 0.72288 0.64087 0.89970 0.88104 0.86924 0.20035 0.13469 0.11887 1.17440 0.81373 0.74920 0.46300 0.90119 0.90874 0.76720 -0.08792 -0.20178 0.19379 1.17424 0.81411 0.72068 0.67171 0.86352 0.89486 0.92396 0.09347 0.18899 0.24427 1.17432 0.81418 0.72840 0.65633 0.90253 0.86385 0.86582 0.19997 0.12963 0.13868 1.17435 0.81385 0.74833 0.43673 0.89952 0.90682 0.78672 -0.06215 -0.18190 0.20437 1.17426 0.81422 0.72422 0.72407 0.91958 0.87431 0.91234 0.22792 0.16962 0.22867 1.17429 0.81398 0.74424 0.56913 0.90428 0.94049 0.80235 0.12603 0.22126 0.24696 1.17429 0.81432 0.73406 0.68568 0.80717 0.92419 0.94441 0.10312 0.21584 0.24151 1.17437 0.81402 0.74985 0.55403 0.90931 0.93530 0.77337 0.02615 0.18714 0.23968 1.17446 0.81396 0.77260 0.33374 0.80401 0.91717 0.80725 -0.00234 -0.08186 0.19047 1.17431 0.81412 0.74122 0.55602 0.92336 0.89788 0.81685 0.17234 0.05588 0.27537 0.51968 0.27259 0.51506 0.27517 0.51234 0.27394 0.51259 0.27857 0.51459 0.27450 0.50933 0.24471 0.51185 0.26569 0.51609 0.27838 0.51665 0.23295 0.51112 0.27663 0.51003 0.26525 0.51291 0.27609 0.51358 0.23253 0.51354 0.26154 0.51225 0.29851 0.51373 0.26186 0.51684 0.25103 0.51381 0.26809 0.48593 0.16241 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 O N 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 -0.441059 -0.047989 0.237591 -0.130315 -0.531210 -0.456094 0.318447 -0.589813 -0.473699 0.273362 -0.769208 -0.543008 -0.644580 -0.363220 0.270548 -0.427344 0.207727 0.209769 0.213712 0.208840 0.210901 0.245960 0.222455 0.205530 0.250402 0.212247 0.224718 0.210998 0.253887 0.224916 0.189247 0.224406 0.232121 0.218093 0.351661 0.00000 -7.57581040e-02 2.70416704e-01 -1.48293988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1926 0.6873 -0.3769 0.8072 -86.1518 -95.8319 -97.6291 9.9746 3.1830 -1.5413 7.0525 -2.6276 -4.4249 9.9746 3.1830 -1.5413 82.3775 16.7760 2.7471 11.9563 32.8607 11.8010 0.3833 2.6678 -4.6547 9.9439 -2640.8154 -1087.9041 -509.7625 158.5618 75.4551 26.4219 -17.7643 -12.7200 -10.2235 -743.2101 -613.8037 -280.7818 6.7115 10.6149 -3.9273 0 -673.947761 5.198E-9 7.212E-5 5.243355,-1.9535655,-3.2897895,7.4158931,2.3665116,-1.1458977 C01 [X(C14H19N1O1)] -0.0757581 0.2704167 -0.148294 @ 0.000089973 0.000069816 0.000025475 -0.000000962 0.000052226 -0.000002794 0.000052250 0.000177317 0.000029490 -0.000095694 -0.000151293 -0.000044866 0.000006917 0.000041037 0.000131830 -0.000034770 0.000114405 -0.000041564 -0.000137428 -0.000214367 0.000064198 -0.000105656 0.000014986 0.000024334 -0.000043037 -0.000194813 -0.000221443 0.000119654 0.000034379 0.000004802 0.000013059 0.000042009 0.000011711 -0.000027443 0.000041064 -0.000075994 0.000196784 -0.000075260 -0.000032960 -0.000099659 0.000217591 -0.000028374 0.000001680 -0.000025952 -0.000020812 0.000079281 -0.000174852 0.000039740 -0.000002388 0.000021622 0.000016737 0.000033217 0.000017245 -0.000039172 -0.000030929 0.000007126 -0.000045312 -0.000000388 -0.000005153 -0.000012863 0.000010520 -0.000037836 0.000033951 0.000027135 -0.000021840 0.000005694 0.000033408 0.000044428 0.000001423 0.000036733 0.000000277 0.000069173 0.000025636 0.000072194 0.000115243 0.000019823 -0.000001673 -0.000020499 0.000007610 -0.000025254 -0.000029662 0.000068205 -0.000004210 0.000015040 -0.000026442 -0.000085123 0.000011793 -0.000055358 0.000010761 0.000015445 -0.000000012 0.000035558 0.000011383 -0.000050252 0.000027738 0.000041029 0.000008147 -0.000023463 -0.000001086 -0.000008876 0.000062195 -0.000011995 -0.000110738 -0.000062885 -0.000039094 198.15589999999992 AuxInfo=1/0/N:11,13,14,16,6,9,8,12,5,10,4,15,7,3,2,1/CRV:3.3,4.3,8.3,10.3,12.3,13.3/rA:35ONCCCCC3CCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s3;s4;s2s6;s7s8;s3;s7;s2;s10;s1s12;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000092492 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:11,13,14,16,6,9,8,12,5,10,4,15,7,3,2,1/CRV:3.3,4.3,8.3,10.3,12.3,13.3/rA:35ONCCCCC3CCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s3;s4;s2s6;s7s8;s3;s7;s2;s10;s1s12;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21917.inp" -scrdir="/scratch/" chk=000092492-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 000092492 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000239 0.000075 0.016326 0.004711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.101951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.4347789535 198 460 198 59 59 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 35 35 35 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 0 198.15589999999992 AuxInfo=1/0/N:11,13,14,16,6,9,8,12,5,10,4,15,7,3,2,1/CRV:3.3,4.3,8.3,10.3,12.3,13.3/rA:35ONCCCCC3CCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s3;s4;s2s6;s7s8;s3;s7;s2;s10;s1s12;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.056946 0.000000 4.970219 3.007177 0.000000 6.606342 1.496052 2.545131 0.000000 6.176874 2.533803 1.556218 1.552926 0.000000 5.588701 2.547745 1.570410 2.936499 2.521894 0.000000 3.716827 3.570730 1.543454 2.965391 2.523460 2.533778 0.000000 5.774151 2.518678 3.027725 1.547656 2.526497 3.635484 2.592405 0.000000 6.160313 1.489347 2.587131 2.476995 2.946855 1.552965 3.050148 3.070626 0.000000 4.246524 3.352678 2.577414 2.596631 2.858315 3.363145 1.428448 1.527996 3.217385 0.000000 5.128068 4.407767 1.547330 3.907306 2.532119 2.542890 2.571773 4.443845 3.933117 3.845757 0.000000 2.401843 4.868831 2.571332 4.379171 3.815802 3.360606 1.415534 3.873976 4.077550 2.451418 2.962853 0.000000 8.354558 1.478297 3.866253 2.484232 3.175273 3.235072 4.798472 3.826648 2.483835 4.751128 4.984843 6.080113 0.000000 3.743350 4.561176 3.868935 3.895027 4.252653 4.575023 2.449277 2.532349 4.330562 1.415991 4.978839 2.800155 6.012810 0.000000 1.411146 5.761671 3.873584 5.248600 4.947330 4.578831 2.459429 4.364071 5.001832 2.837107 4.347619 1.409481 7.101968 2.426846 0.000000 2.481219 5.646751 4.397618 5.066347 5.137517 5.094978 2.854901 3.849425 5.121167 2.472084 5.205542 2.449978 7.086136 1.409362 1.414080 0.000000 7.592695 2.092830 3.506637 1.107132 2.188164 3.920495 3.982245 2.161635 3.397301 3.483010 4.711078 5.395305 2.567331 4.670155 6.219515 5.929354 0.000000 7.073721 2.803007 2.186627 2.196165 1.107844 2.759721 3.485267 3.494447 3.304289 3.942668 2.727406 4.683635 2.895736 5.347428 5.913856 6.204502 2.509743 0.000000 6.172905 3.484581 2.199455 2.195689 1.108229 3.500407 2.781419 2.739459 3.970570 3.001510 2.788295 3.951696 4.132259 4.250994 4.968581 5.104599 2.536821 1.786004 0.000000 5.071514 3.486176 2.204485 3.927948 3.492164 1.107877 2.759686 4.362626 2.190296 3.757661 2.814748 3.117492 4.213785 4.746464 4.269099 4.980328 4.962087 3.784021 4.360640 0.000000 6.532935 2.880607 2.187685 3.375034 2.783324 1.109250 3.486434 4.404937 2.196572 4.339511 2.694360 4.293570 3.033994 5.619416 5.587777 6.165023 4.168771 2.559553 3.790960 1.785962 0.000000 6.235977 2.579884 3.866634 2.164287 3.456187 4.120310 3.364880 1.106902 3.156085 2.175532 5.364183 4.537013 3.906993 2.773528 4.844733 4.132256 2.608224 4.316893 3.802541 4.774964 4.912482 0.000000 6.203534 3.404070 3.717538 2.165540 2.949536 4.578827 3.251739 1.109350 4.135983 2.152975 4.951840 4.446891 4.531898 2.847598 4.815804 4.172923 2.319576 3.884127 2.754887 5.337206 5.270742 1.775510 0.000000 6.905687 2.113519 3.544034 3.415723 3.919821 2.196223 4.073474 4.075015 1.105880 4.263251 4.726837 4.957723 2.600692 5.271109 5.845081 5.994021 4.190747 4.073668 4.987529 2.560083 2.499127 3.978304 5.139412 0.000000 5.483499 2.116421 2.892262 2.798397 3.423111 2.181665 2.755677 2.789160 1.105589 2.665840 4.314564 3.643879 3.391158 3.520428 4.309068 4.270102 3.780611 4.047421 4.285962 2.470417 3.097975 2.694280 3.897714 1.777338 0.000000 6.217604 4.532156 2.184780 4.145261 2.705153 2.814450 3.519544 5.003148 4.209093 4.679142 1.106326 4.048811 4.773663 5.917599 5.442646 6.257894 4.792908 2.430606 3.046106 3.238039 2.509153 5.905356 5.490397 4.868632 4.826510 0.000000 5.014358 5.079122 2.203913 4.282887 2.847630 3.519932 2.799886 4.622110 4.775378 3.962339 1.105501 3.049515 5.722894 4.965917 4.289416 5.124127 4.981081 3.163441 2.653570 3.804803 3.746007 5.643812 4.903950 5.667097 5.037116 1.791270 0.000000 4.709599 5.034797 2.215537 4.742179 3.511317 2.763341 2.913650 5.151953 4.254703 4.321815 1.105269 2.829664 5.650634 5.289072 4.180149 5.258673 5.640774 3.717913 3.839693 2.584472 2.958348 5.982606 5.759065 4.915368 4.538825 1.779385 1.790589 0.000000 2.568815 5.427792 2.797962 5.032584 4.213833 3.471604 2.192379 4.778503 4.509931 3.454454 2.645636 1.093271 6.483243 3.892806 2.147623 3.422933 6.050929 4.898252 4.382219 3.028533 4.231407 5.485297 5.366585 5.282893 4.252434 3.698712 2.781808 2.151290 0.000000 8.848940 2.115048 4.610692 3.425899 4.164983 3.653246 5.479707 4.596902 2.711303 5.438499 5.721882 6.668561 1.105207 6.610030 7.645928 7.632907 3.572513 3.895097 5.172508 4.455991 3.410670 4.477138 5.394108 2.359662 3.585759 5.505254 6.561405 6.242971 7.038696 0.000000 8.435105 2.203330 3.648193 2.875286 2.993327 3.059355 4.867772 4.361135 2.862381 5.108486 4.465930 6.084183 1.118334 6.464300 7.254342 7.431450 3.000700 2.366038 3.950700 4.052192 2.514473 4.673104 5.018652 3.001279 3.906632 4.040830 5.238571 5.142339 6.318844 1.793587 0.000000 9.067026 2.117362 4.577741 2.697528 3.565020 4.208289 5.434226 4.005208 3.426264 5.187307 5.689336 6.792490 1.105486 6.407759 7.754419 7.600425 2.304635 3.263165 4.327501 5.233225 4.029252 4.034192 4.486087 3.617220 4.195608 5.448604 6.291658 6.472030 7.274662 1.786268 1.794219 0.000000 4.639409 4.891444 4.745159 4.227457 4.872609 5.382260 3.440919 2.705133 4.882899 2.170458 5.944875 3.897535 6.331671 1.097384 3.420243 2.165952 4.818913 5.956401 4.828794 5.639835 6.402195 2.628216 2.795930 5.769571 4.037658 6.825986 5.913266 6.330475 4.990141 6.901791 6.922008 6.582302 0.000000 2.754128 6.599259 5.495365 6.038302 6.198026 6.149260 3.952714 4.715435 6.087542 3.463926 6.271358 3.449084 8.060338 2.183102 2.190615 1.097829 6.846131 7.276582 6.117241 5.980567 7.231255 4.856257 4.933425 6.905687 5.162356 7.335598 6.139562 6.276329 4.329333 8.568496 8.465322 8.538786 2.500394 0.000000 0.989292 7.679868 5.800986 7.213637 6.919875 6.409416 4.441468 6.220633 6.828808 4.720398 6.058906 3.240686 9.037397 3.934725 1.987940 2.539845 8.165957 7.870741 6.872554 5.911461 7.397257 6.580633 6.579918 7.563336 6.049018 7.156749 5.903797 5.686745 3.540623 9.514503 9.201581 9.707759 4.660005 2.391242 0.000000 C14H19NO 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 0 198.15589999999992 AuxInfo=1/0/N:11,13,14,16,6,9,8,12,5,10,4,15,7,3,2,1/CRV:3.3,4.3,8.3,10.3,12.3,13.3/rA:35ONCCCCC3CCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s3;s4;s2s6;s7s8;s3;s7;s2;s10;s1s12;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0324085 0.3847331 0.3322521 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= 9045 NPrTT= 45543 LenC2= 8534 LenP2D= 28923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.40D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.648503164910 -673.736397754577 -0.087894589667 -673.925435882786 -0.189038128209 -673.933262790076 -0.007826907290 -673.946945697736 -0.013682907660 -673.947578443357 -0.000632745621 -673.947607283216 -0.000028839859 -673.947614200762 -0.000006917545 -673.947754214951 -0.000140014190 -673.947754515706 -0.000000300755 -673.947754788113 -0.000000272407 -673.947755088012 -0.000000299900 -673.947755114170 -0.000000026157 -673.947755114799 -0.000000000629 -673.947755114879 -0.000000000081 -673.947755114877 0.000000000002 -673.947755114896 -0.000000000019 -673.947755115 17 6.704489748939e+02 -3.868582518315e+03 1.373751009353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024963. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 2.87D+02 8.49D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 6.18D+01 1.99D+00. 105 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 2.19D-01 4.13D-02. 105 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 4.95D-05 6.27D-04. 54 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 7.22D-09 7.30D-06. 4 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 8.44D-13 1.43D-07. 2 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 5.42D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.110 2.126 153.525 -8.466 3.815 111.425 325.869 -3.601 294.521 -27.829 14.228 188.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2642.600S 2017-06-19T23:53:23.000+02:00 -18.78553 -13.97713 -9.95883 -9.92028 -9.91218 -9.90658 -9.90516 -9.90463 -9.90229 -9.90082 -9.89892 -9.89136 -9.88966 -9.88603 -9.88498 -9.87868 -0.96172 -0.83365 -0.77758 -0.73418 -0.70650 -0.66974 -0.66213 -0.64568 -0.60844 -0.59115 -0.56272 -0.55301 -0.53038 -0.51385 -0.48782 -0.44869 -0.43560 -0.42644 -0.41035 -0.40252 -0.38912 -0.38744 -0.37957 -0.37578 -0.35978 -0.35547 -0.34696 -0.34185 -0.33556 -0.33348 -0.32544 -0.31748 -0.31005 -0.30385 -0.29699 -0.29061 -0.27624 -0.26871 -0.26093 -0.25693 -0.21433 -0.18439 -0.14836 -0.03319 -0.01677 0.03721 0.07423 0.08383 0.09509 0.09972 0.10700 0.11327 0.11906 0.12334 0.12491 0.13133 0.13557 0.14349 0.14992 0.15185 0.16126 0.16273 0.16826 0.17307 0.18064 0.18926 0.19247 0.20130 0.20265 0.20491 0.21379 0.21573 0.22558 0.23349 0.24115 0.24847 0.25088 0.26008 0.27370 0.28382 0.29210 0.29773 0.30137 0.30592 0.31443 0.32297 0.33444 0.34268 0.34983 0.35478 0.36754 0.37706 0.37806 0.38747 0.39089 0.39348 0.39719 0.40343 0.40686 0.42226 0.42543 0.43885 0.44522 0.45443 0.45866 0.47363 0.48379 0.49494 0.50412 0.51106 0.53515 0.53695 0.55665 0.56773 0.58767 0.60013 0.63120 0.63710 0.64537 0.67988 0.68483 0.71785 0.72291 0.73358 0.74849 0.76405 0.77964 0.83285 0.85081 0.86961 0.88527 0.90170 0.91335 0.93827 0.94228 0.96100 0.98295 0.98782 0.99768 1.02391 1.03305 1.05946 1.06878 1.07948 1.09250 1.10693 1.11473 1.13424 1.13704 1.14631 1.16478 1.18861 1.19521 1.21317 1.22390 1.24957 1.26827 1.29004 1.36488 1.36559 1.41119 1.43784 1.46066 1.54605 1.60077 1.73658 22.33129 22.51527 22.56310 22.58450 22.59912 22.61756 22.63650 22.66568 22.69049 22.70545 22.71832 22.73501 22.75447 22.81514 31.55909 41.52744 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 O N 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 -0.441062 -0.047982 0.237553 -0.130371 -0.531170 -0.456051 0.318402 -0.589754 -0.473671 0.273333 -0.769205 -0.542998 -0.644571 -0.363194 0.270565 -0.427353 0.207729 0.209777 0.213703 0.208835 0.210890 0.245946 0.222456 0.205518 0.250405 0.212248 0.224717 0.210998 0.253881 0.224909 0.189238 0.224405 0.232118 0.218094 0.351661 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 O N C C C C C C C C C C C C C C -0.089401 -0.047982 0.237553 0.077358 -0.107690 -0.036326 0.318402 -0.121352 -0.017748 0.273333 -0.121243 -0.289117 -0.006019 -0.131076 0.270565 -0.209259 0.00000 7.96380642e-02 -2.67162156e-01 -1.52095257e-01 1.96109781e+02 2.12568823e+00 1.53524501e+02 -8.46620256e+00 3.81486871e+00 1.11425355e+02 -11.5654 -0.0006 -0.0003 -0.0002 5.9573 13.1571 56.0116 98.8802 119.6220 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.8340 98.8689 119.6140 188.7210 211.8363 213.1859 236.5701 256.0931 267.0801 294.2660 312.7927 330.7853 342.3322 366.9482 373.3151 414.9269 433.4847 458.7078 474.1242 475.8434 492.7973 521.9754 576.5725 622.1263 683.7591 694.1807 704.9292 732.0140 779.7542 791.7253 793.1492 848.5107 881.5570 888.2523 906.7874 915.2996 934.6892 950.3818 968.5233 999.8828 1015.0280 1035.2072 1053.3363 1055.9464 1085.9944 1115.3814 1131.0765 1141.9100 1147.3353 1151.1820 1157.5645 1182.4324 1202.4700 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