Gaussian 09 GINC-KIMIK2027 CBGUSER 000222983 EM64L-G09RevD.01 11-Dec-2017 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 278.1974999999998 0 1 AuxInfo=1/0/N:20,22,21,18,16,17,11,12,10,14,9,6,19,8,7,5,15,13,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,20.1/rA:43OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s7;s8;s8;s1s9;s10;s2s13s14;s11;s12;s16s17;s3s4;s19;s1;s2;s5;s6;s6;s9;s10;s4;s11;s12;s14;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28348.inp" -scrdir="/scratch/" chk=000222983.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 000222983 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 16 16 16 14 12 12 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 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 13 21 15 22 19 6 19 28 6 7 8 23 24 25 9 10 11 12 13 26 14 27 16 29 17 30 15 15 31 18 32 18 33 34 20 35 36 37 38 39 40 41 42 43 1.4073 1.4658 1.4022 1.4767 1.2549 1.4667 1.3833 1.0228 1.5574 1.5356 1.5386 1.1096 1.1042 1.1093 1.4183 1.4143 1.4215 1.4181 1.4125 1.0951 1.4126 1.0962 1.4098 1.0969 1.4155 1.0945 1.4332 1.4114 1.0944 1.4156 1.096 1.4116 1.0961 1.0958 1.5268 1.1011 1.1043 1.1056 1.107 1.1071 1.0999 1.1065 1.1006 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 6 6 19 6 6 6 7 7 8 4 4 4 5 5 24 5 5 9 5 5 11 7 7 13 7 7 14 8 8 16 8 8 17 1 1 9 10 10 15 2 2 13 11 11 18 12 12 18 16 16 17 3 3 4 19 19 19 35 35 36 1 1 1 38 38 39 2 2 2 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 19 28 28 7 8 23 8 23 23 5 24 25 24 25 25 9 10 10 11 12 12 13 26 26 14 27 27 16 29 29 17 30 30 9 15 15 15 31 31 13 14 14 18 32 32 18 33 33 17 34 34 4 20 20 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.5483 119.9896 122.5751 117.7909 119.6108 110.3828 112.7611 106.2128 112.3603 107.1722 107.5603 111.8435 106.0174 110.1881 111.0271 109.4754 108.1852 120.3303 121.0938 118.5063 118.5765 123.2976 118.1093 121.5124 118.5438 119.9423 120.4011 119.9062 119.6738 121.2264 119.0124 119.7606 120.8339 120.5664 118.5974 123.5999 116.7373 119.6543 121.3785 121.3534 117.2669 125.8069 115.5789 118.5258 120.122 119.8332 120.0447 120.4233 119.5709 120.0048 119.2842 120.3663 120.3494 122.2911 122.4662 115.2259 108.8688 113.0157 109.5037 109.2981 107.6141 108.3995 111.3819 111.1909 105.0653 109.6235 109.7995 109.6858 110.7725 111.239 104.3605 109.5186 109.8908 110.9721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 13 22 22 15 15 15 19 19 19 28 28 28 6 6 28 28 7 7 7 8 8 8 23 23 23 6 6 8 8 23 23 6 6 7 7 23 23 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 7 7 26 26 7 7 27 27 8 8 29 29 8 8 30 30 1 1 9 9 10 10 31 31 11 11 32 32 12 12 33 33 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 13 13 21 21 21 15 15 22 22 22 6 6 6 6 6 6 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 9 15 38 39 40 13 14 41 42 43 5 24 25 5 24 25 3 20 3 20 4 24 25 4 24 25 4 24 25 9 10 9 10 9 10 11 12 11 12 11 12 13 26 13 26 14 27 14 27 16 29 16 29 17 30 17 30 1 15 1 15 15 31 15 31 18 32 18 32 18 33 18 33 2 14 2 14 2 13 2 13 17 34 17 34 16 34 16 34 35 36 37 35 36 37 1.4164 -179.6468 60.58 -62.0091 179.4029 39.348 -144.1406 50.5535 -71.5065 168.7653 127.3814 6.2333 -110.6069 -50.8576 -172.0056 71.1542 1.38 -177.1628 179.5881 1.0453 56.7215 174.9228 -65.6982 -176.6941 -58.4928 60.8862 -59.1305 59.0709 178.4499 77.1402 -99.7809 -49.6676 133.4113 -167.6097 15.4692 -178.2296 3.2798 -52.7083 128.801 65.0039 -113.4867 -177.0409 3.4024 -0.0411 -179.5979 178.0095 -3.5763 1.0336 179.4478 -178.3103 1.9931 0.2594 -179.4372 178.5085 -0.9253 0.0112 -179.4226 177.6604 -1.2469 -2.789 178.3037 -0.739 178.8465 -179.1569 0.4286 -0.3248 179.5947 179.3695 -0.711 -0.2176 -179.856 179.2271 -0.4113 -1.0381 -177.4565 177.9428 1.5245 -177.3332 -0.5531 3.065 179.8451 0.1134 179.9664 -179.8059 0.0471 0.1542 -179.6988 179.791 -0.062 33.9477 155.5917 -83.4592 -147.5123 -25.8683 95.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13241 LenP2D= 41457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.27D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00231 0.00265 0.00394 0.00587 0.00737 0.00822 0.01176 0.01239 0.01356 0.01440 0.01603 0.01790 0.01800 0.01840 0.01876 0.01878 0.01884 0.01889 0.01898 0.01902 0.01909 0.01913 0.01919 0.01930 0.01932 0.01934 0.02004 0.02229 0.03750 0.03893 0.04292 0.05325 0.05521 0.06277 0.06816 0.07500 0.09405 0.09845 0.09865 0.10527 0.10592 0.12789 0.15752 0.15902 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16009 0.16023 0.16047 0.16084 0.16140 0.16441 0.18494 0.19454 0.21999 0.22000 0.22047 0.22344 0.22696 0.23211 0.23526 0.23721 0.24536 0.24647 0.24979 0.25022 0.25349 0.26259 0.27203 0.27520 0.28858 0.29361 0.29837 0.32649 0.32673 0.32898 0.32922 0.32948 0.33023 0.33046 0.33209 0.33286 0.33532 0.33563 0.33689 0.34034 0.34073 0.34113 0.34121 0.34127 0.34156 0.34249 0.34305 0.34309 0.36023 0.36335 0.36530 0.39515 0.39571 0.39751 0.41403 0.42709 0.42795 0.42963 0.43100 0.43415 0.43542 0.43807 0.43900 0.44011 0.44708 0.46984 0.56038 0.76360 RFO step: Lambda=-3.50835703D-08. 1 2 0.00086357 0.00000050 0.00000031 0.00000001 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 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 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 2.65610 2.77095 2.65460 2.79409 2.39963 2.77158 2.62203 1.93192 2.94314 2.90238 2.90716 2.09668 2.08659 2.09614 2.68157 2.67239 2.68623 2.67970 2.66835 2.06945 2.67208 2.07147 2.66420 2.07287 2.67501 2.06838 2.70755 2.66358 2.06839 2.67509 2.07115 2.66753 2.07126 2.07067 2.88591 2.08595 2.08617 2.08540 2.09182 2.09175 2.07839 2.09269 2.08174 2.07986 2.05178 2.05981 2.13942 2.05574 2.08760 1.92579 1.96859 1.85343 1.96076 1.87070 1.87797 1.95252 1.85051 1.92222 1.93687 1.91112 1.88897 2.09897 2.11146 2.07154 2.06934 2.15214 2.06144 2.11659 2.07017 2.09637 2.10089 2.09204 2.08997 2.11581 2.07740 2.08997 2.10892 2.10443 2.06980 2.16274 2.03083 2.08952 2.11531 2.11820 2.04967 2.16877 2.03966 2.07227 2.09647 2.09154 2.09518 2.10178 2.08694 2.09445 2.08195 2.10074 2.10049 2.13787 2.13282 2.01249 1.90312 1.98245 1.90205 1.90037 1.86988 1.90271 1.94395 1.93947 1.83364 1.91379 1.91652 1.91502 1.92508 1.93811 1.82821 1.92058 1.91653 1.93357 -0.02243 3.10449 1.08786 -1.05151 -3.12137 0.93232 -2.28618 1.02894 -1.10499 3.09017 2.21157 0.09788 -1.94190 -0.89869 -3.01237 1.23103 0.01354 -3.13010 3.12324 -0.02040 0.99066 3.05356 -1.14541 -3.08380 -1.02090 1.06332 -1.03101 1.03190 3.11612 1.35095 -1.73693 -0.86215 2.33315 -2.92142 0.27388 -3.12134 0.04521 -0.93142 2.23514 1.12355 -1.99308 -3.08995 0.06258 -0.00085 -3.13151 3.10460 -0.06263 0.01589 3.13184 -3.11396 0.03266 0.00398 -3.13258 3.11727 -0.01408 0.00053 -3.13082 3.10915 -0.01730 -0.04354 3.11319 -0.01282 3.12868 -3.12880 0.01270 -0.00537 3.13479 3.13115 -0.01187 -0.00367 -3.13889 3.12789 -0.00734 -0.04397 -3.10733 3.08360 0.02024 -3.07454 -0.00543 0.06713 3.13625 0.00216 3.14096 -3.13800 0.00080 0.00230 -3.13650 3.13749 -0.00131 1.05505 -3.10549 -0.98063 -2.08451 0.03814 2.16301 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00002 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00047 0.00037 0.00041 0.00046 0.00036 0.00040 2.65614 2.77093 2.65451 2.79399 2.39962 2.77164 2.62185 1.93192 2.94314 2.90237 2.90716 2.09667 2.08659 2.09612 2.68155 2.67242 2.68623 2.67970 2.66834 2.06946 2.67205 2.07147 2.66420 2.07288 2.67501 2.06838 2.70755 2.66362 2.06839 2.67509 2.07115 2.66752 2.07126 2.07067 2.88583 2.08596 2.08621 2.08538 2.09183 2.09176 2.07839 2.09270 2.08175 2.07986 2.05168 2.05990 2.13946 2.05567 2.08762 1.92577 1.96861 1.85341 1.96074 1.87072 1.87798 1.95254 1.85048 1.92213 1.93685 1.91112 1.88909 2.09901 2.11143 2.07153 2.06931 2.15217 2.06144 2.11656 2.07021 2.09636 2.10091 2.09200 2.08999 2.11581 2.07739 2.08997 2.10891 2.10442 2.06980 2.16270 2.03082 2.08958 2.11530 2.11824 2.04964 2.16880 2.03968 2.07223 2.09647 2.09154 2.09518 2.10178 2.08694 2.09445 2.08195 2.10074 2.10049 2.13792 2.13267 2.01260 1.90313 1.98253 1.90210 1.90024 1.86990 1.90267 1.94395 1.93947 1.83364 1.91378 1.91653 1.91502 1.92514 1.93813 1.82824 1.92050 1.91650 1.93356 -0.02183 3.10506 1.08745 -1.05190 -3.12174 0.93138 -2.28688 1.02847 -1.10540 3.08972 2.21005 0.09639 -1.94348 -0.89994 -3.01360 1.22972 0.01352 -3.13011 3.12295 -0.02067 0.99066 3.05353 -1.14530 -3.08382 -1.02094 1.06341 -1.03101 1.03187 3.11622 1.35123 -1.73673 -0.86187 2.33336 -2.92116 0.27407 -3.12159 0.04484 -0.93168 2.23475 1.12331 -1.99345 -3.09001 0.06258 -0.00084 -3.13144 3.10465 -0.06252 0.01587 3.13188 -3.11404 0.03258 0.00402 -3.13255 3.11734 -0.01399 0.00048 -3.13085 3.10911 -0.01731 -0.04365 3.11312 -0.01278 3.12867 -3.12883 0.01263 -0.00538 3.13477 3.13115 -0.01188 -0.00365 -3.13887 3.12789 -0.00733 -0.04368 -3.10727 3.08386 0.02027 -3.07480 -0.00547 0.06692 3.13625 0.00214 3.14096 -3.13801 0.00081 0.00232 -3.13650 3.13751 -0.00131 1.05552 -3.10512 -0.98022 -2.08405 0.03850 2.16340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000010 0.005546 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.804302e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 13 21 15 22 19 6 19 28 6 7 8 23 24 25 9 10 11 12 13 26 14 27 16 29 17 30 15 15 31 18 32 18 33 34 20 35 36 37 38 39 40 41 42 43 1.4055 1.4663 1.4048 1.4786 1.2698 1.4667 1.3875 1.0223 1.5574 1.5359 1.5384 1.1095 1.1042 1.1092 1.419 1.4142 1.4215 1.418 1.412 1.0951 1.414 1.0962 1.4098 1.0969 1.4156 1.0945 1.4328 1.4095 1.0945 1.4156 1.096 1.4116 1.0961 1.0957 1.5272 1.1038 1.104 1.1035 1.1069 1.1069 1.0998 1.1074 1.1016 1.1006 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 6 6 19 6 6 6 7 7 8 4 4 4 5 5 24 5 5 9 5 5 11 7 7 13 7 7 14 8 8 16 8 8 17 1 1 9 10 10 15 2 2 13 11 11 18 12 12 18 16 16 17 3 3 4 19 19 19 35 35 36 1 1 1 38 38 39 2 2 2 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 19 28 28 7 8 23 8 23 23 5 24 25 24 25 25 9 10 10 11 12 12 13 26 26 14 27 27 16 29 29 17 30 30 9 15 15 15 31 31 13 14 14 18 32 32 18 33 33 17 34 34 4 20 20 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.5585 118.0183 122.5796 117.7854 119.6108 110.3394 112.7921 106.1936 112.3431 107.1834 107.5998 111.871 106.0262 110.135 110.9746 109.4993 108.23 120.2623 120.9775 118.6905 118.5647 123.3087 118.1118 121.2718 118.612 120.1132 120.372 119.8652 119.7466 121.2268 119.0263 119.7463 120.832 120.575 118.5905 123.9159 116.3581 119.7208 121.1983 121.3641 117.4376 124.2612 116.8639 118.7324 120.1189 119.8362 120.0448 120.4229 119.5729 120.0032 119.2868 120.3636 120.3494 122.491 122.2017 115.3072 109.0407 113.586 108.9794 108.8831 107.1362 109.0173 111.3799 111.1235 105.0601 109.6521 109.8084 109.7228 110.2992 111.0458 104.7485 110.0412 109.8088 110.7852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 13 13 13 22 22 15 15 15 19 19 19 28 28 28 6 6 28 28 7 7 7 8 8 8 23 23 23 6 6 8 8 23 23 6 6 7 7 23 23 5 5 10 10 5 5 9 9 5 5 12 12 5 5 11 11 7 7 26 26 7 7 27 27 8 8 29 29 8 8 30 30 1 1 9 9 10 10 31 31 11 11 32 32 12 12 33 33 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 13 13 21 21 21 15 15 22 22 22 6 6 6 6 6 6 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 9 15 38 39 40 13 14 41 42 43 5 24 25 5 24 25 3 20 3 20 4 24 25 4 24 25 4 24 25 9 10 9 10 9 10 11 12 11 12 11 12 13 26 13 26 14 27 14 27 16 29 16 29 17 30 17 30 1 15 1 15 15 31 15 31 18 32 18 32 18 33 18 33 2 14 2 14 2 13 2 13 17 34 17 34 16 34 16 34 35 36 37 35 36 -1.2853 177.8739 62.3295 -60.2471 -178.8411 53.4181 -130.9882 58.9538 -63.3111 177.0536 126.7136 5.6082 -111.2628 -51.4909 -172.5962 70.5328 0.7756 -179.3416 178.9484 -1.1687 56.7604 174.9559 -65.6269 -176.6889 -58.4934 60.9237 -59.0723 59.1233 178.5404 77.4036 -99.519 -49.3976 133.6797 -167.3853 15.6921 -178.8398 2.5903 -53.3663 128.0639 64.3747 -114.1952 -177.0413 3.5853 -0.049 -179.4223 177.8807 -3.5885 0.9106 179.4414 -178.417 1.8714 0.2279 -179.4836 178.6064 -0.8069 0.0305 -179.3828 178.1412 -0.9913 -2.4948 178.3728 -0.7347 179.2604 -179.2673 0.7279 -0.3079 179.6105 179.4016 -0.6801 -0.2101 -179.8451 179.2147 -0.4203 -2.5196 -178.0367 176.677 1.1598 -176.1584 -0.311 3.8462 179.6936 0.1239 179.9638 -179.7942 0.0456 0.1316 -179.7083 179.765 -0.0749 60.4498 -177.9317 -56.1857 -119.4334 2.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:20,22,21,18,16,17,11,12,10,14,9,6,19,8,7,5,15,13,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,20.1/rA:43OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s7;s8;s8;s1s9;s10;s2s13s14;s11;s12;s16s17;s3s4;s19;s1;s2;s5;s6;s6;s9;s10;s4;s11;s12;s14;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889276 0.000000 8.098003 8.545895 0.000000 5.871796 6.254835 2.311566 0.000000 5.046739 5.794560 4.072662 2.505331 0.000000 5.547685 6.462944 2.848989 1.466750 1.557392 0.000000 3.777357 4.260508 5.042095 2.955308 1.535624 2.539594 0.000000 5.361985 6.583390 5.073614 3.873570 1.538595 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6.645118 3.915124 2.164417 3.433550 4.708796 6.196834 5.855079 8.710371 3.526423 2.246131 2.345578 3.621865 5.606144 4.655410 4.347189 0.000000 4.556361 2.565218 7.165073 5.081824 4.758428 5.532338 3.453339 5.851207 3.904796 2.192831 5.862617 7.145933 3.425874 1.094545 2.146276 7.135007 8.225555 8.228975 6.056790 6.028029 5.854843 3.776643 4.726967 6.484815 5.912948 4.999774 2.527657 4.235023 5.066508 7.473352 0.000000 6.695376 7.874877 8.375978 7.216949 4.719036 6.020717 5.065051 3.455415 5.187222 5.861387 2.174026 3.916893 6.061710 6.634258 6.738504 1.096005 3.435156 2.181455 8.257463 9.485654 6.539452 7.946106 4.909215 6.204902 6.196887 4.931348 6.141913 7.410749 2.499394 5.011107 7.418384 0.000000 7.532172 9.508666 6.803712 6.412174 4.776527 4.955696 5.820407 3.451489 5.795402 7.134188 3.909630 2.176375 7.071598 8.203182 8.198732 3.435568 1.096063 2.177452 7.147221 8.648735 6.759839 9.903184 5.353395 4.634393 4.707459 4.961078 7.459848 7.028623 5.006524 2.480303 9.211983 4.345193 0.000000 7.697107 9.477352 8.462120 7.718918 5.489978 6.299273 6.230262 3.952880 6.181024 7.364301 3.442806 3.447601 7.262697 8.285771 8.260319 2.184659 2.180901 1.095750 8.627524 10.051023 7.083790 9.598413 5.893148 6.197597 6.231939 5.516009 7.691343 8.148154 4.347156 4.335920 9.214452 2.518229 2.513333 0.000000 8.328025 8.200729 2.776931 3.178190 5.652096 4.488984 5.957640 6.994774 6.714978 5.901677 8.180231 7.324284 7.350640 6.624556 7.322670 9.435515 8.707093 9.676115 2.156515 1.103835 8.701219 9.607460 5.593743 4.589482 4.889766 7.066577 5.642184 3.349839 8.233722 6.671247 6.924903 10.342295 9.132941 10.727982 0.000000 7.122465 6.605956 3.368973 2.573821 4.810384 4.039710 4.756539 6.306197 5.581767 4.401393 7.305222 6.954246 6.043948 4.980365 5.784050 8.658651 8.368346 9.135881 2.213608 1.103952 7.737695 8.046928 4.702468 4.490184 4.549223 6.163204 4.137740 2.250680 7.155531 6.532948 5.177344 9.459934 8.981814 10.224939 1.796085 0.000000 8.589657 8.115477 2.750136 3.204698 5.301312 4.504681 5.674654 6.693320 6.730665 5.361375 7.704319 7.241836 7.413645 6.201145 7.187079 8.997594 8.609407 9.407498 2.155508 1.103544 9.125112 9.537880 4.903961 4.545440 5.248629 7.230836 4.795964 3.382955 7.613402 6.780179 6.353342 9.808233 9.165853 10.467848 1.775976 1.797350 0.000000 2.135151 4.852470 8.333048 6.346932 5.005158 5.542951 4.227015 4.709361 2.868043 5.194376 4.764617 5.041560 2.788079 5.148381 4.133257 5.152466 5.404834 5.463117 7.700260 8.586970 1.106945 4.721600 5.990151 6.381373 4.886641 2.323586 6.224295 6.050667 4.937024 5.427767 6.145837 5.594276 6.003658 6.094915 9.119773 8.174617 9.417920 0.000000 2.131948 4.794004 7.527196 5.558253 4.950320 4.998278 4.188633 5.054991 2.852999 5.137837 5.565977 5.270560 2.769412 5.095937 4.098348 6.212444 5.945155 6.390053 6.827902 7.587320 1.106906 5.039523 6.001068 5.889980 4.157829 2.355866 6.164859 5.215799 5.787505 5.301159 6.089197 6.862725 6.427239 7.145109 7.953506 7.161600 8.534825 1.809617 0.000000 2.048859 4.730113 9.248233 7.177535 6.337241 6.641934 5.362590 6.310913 3.947215 6.106970 6.482342 6.627795 3.331423 5.729614 4.459975 6.951753 7.083344 7.242690 8.488229 9.157989 1.099838 4.443039 7.326052 7.561773 5.885399 3.636303 7.194550 6.721939 6.559681 6.839630 6.604062 7.372031 7.592029 7.853087 9.565570 8.616514 10.075306 1.805577 1.804596 0.000000 3.415650 2.132739 10.026861 7.742975 6.653692 7.642966 5.191529 7.046260 4.593467 4.793696 6.605740 8.168935 3.411109 3.657664 2.766186 7.382454 8.809624 8.462657 9.009775 9.284269 4.687712 1.107401 7.046067 8.668505 7.581440 5.327925 5.620191 6.973826 5.882469 8.729706 3.801353 7.347089 9.753852 9.187654 10.060487 8.461686 9.824623 4.881249 5.532699 4.931500 0.000000 2.258405 2.137653 9.883551 7.560912 6.726359 7.436783 5.269228 7.108705 4.288244 5.193848 6.928424 8.018426 2.926485 4.132795 2.805542 7.684261 8.679258 8.533769 8.861340 9.161926 3.447158 1.101611 7.354664 8.503733 7.126587 4.820332 6.193000 6.788167 6.445582 8.429228 4.540299 7.827024 9.500586 9.260118 9.785731 8.343468 9.873011 3.941020 4.285517 3.441995 1.809976 0.000000 3.848706 2.055741 10.598760 8.282312 7.685513 8.415774 6.156047 8.283021 5.486818 5.663521 8.064047 9.343564 4.115807 4.337549 3.340197 8.933821 10.104537 9.924737 9.475077 9.519911 5.173903 1.100614 8.123419 9.499279 8.267487 6.233075 6.492548 7.393078 7.400983 9.748478 4.294566 9.006920 10.991820 10.693125 10.172735 8.580844 10.121379 5.700599 5.896777 5.188346 1.806589 1.812571 0.000000 0.2711773 0.2041626 0.1354035 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= 253 253 253 253 254 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13245 LenP2D= 41459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.27D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.284698499657 -977.275719823879 0.008978675777 -977.513331057751 -0.237611233871 -977.472258487477 0.041072570274 -977.631728861214 -0.159470373737 -977.648883279691 -0.017154418477 -977.650536216785 -0.001652937094 -977.650984781870 -0.000448565084 -977.651006294396 -0.000021512527 -977.650927957389 0.000078337007 -977.650926066091 0.000001891298 -977.650929023058 -0.000002956967 -977.650929031417 -0.000000008359 -977.650929126398 -0.000000094980 -977.650929139522 -0.000000013124 -977.650929139782 -0.000000000260 -977.650929139900 -0.000000000118 -977.650929139820 0.000000000080 -977.650929140 18 9.728401541867e+02 -5.752318310108e+03 2.064905168804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.91057109e-01 1.66269286e+00 -2.63250234e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 6 6 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 -0.000011000 0.000155250 0.000075229 0.000198599 -0.000303559 -0.000779575 -0.018506975 -0.004412917 -0.002804025 0.003596479 0.004005236 0.000180476 -0.000029147 -0.000000779 -0.000052736 0.000205540 0.000017947 0.000019371 0.000015447 0.000029976 0.000029701 0.000036677 -0.000006129 0.000022235 -0.000014597 -0.000009596 0.000022204 -0.000011346 0.000001932 -0.000039199 -0.000011880 0.000006717 0.000013779 0.000007353 0.000005564 0.000000956 0.000079449 -0.000337348 -0.000204499 -0.000064505 0.000196644 0.000134013 -0.000139249 0.000230135 0.000338426 -0.000005223 0.000014009 0.000013201 -0.000005401 0.000011049 0.000014209 0.000001575 0.000010058 0.000019175 0.013450449 0.000433961 0.002353317 0.001410742 -0.000370751 0.000318811 0.000016382 -0.000059762 -0.000035737 -0.000077768 0.000107020 0.000430582 0.000017656 -0.000000561 0.000009968 0.000046255 0.000092705 0.000008564 -0.000032771 0.000047754 -0.000003163 -0.000005380 -0.000000380 0.000004260 0.000003858 -0.000001441 -0.000015705 -0.000308117 0.000279236 -0.000111631 0.000004343 -0.000006348 0.000003748 0.000007813 0.000007062 0.000014183 0.000002725 -0.000002245 -0.000000328 0.000006264 0.000004796 0.000013670 -0.000006322 0.000010430 0.000010054 0.000002557 0.000007834 0.000016808 0.000105571 0.000085537 -0.000166713 0.000099497 -0.000107637 0.000242018 -0.000081727 -0.000134516 -0.000086760 0.000008564 0.000017183 0.000003407 -0.000020881 0.000000305 0.000014465 0.000003369 -0.000010111 -0.000012890 0.000012863 -0.000007337 0.000023339 -0.000019629 -0.000003501 -0.000013242 0.000011889 -0.000003424 -0.000023970 0.018506975 0.002137754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.651734756717 -977.651746231125 -0.000011474408 -977.651745911980 0.000000319145 -977.651746322997 -0.000000411017 -977.651746332446 -0.000000009449 -977.651746340846 -0.000000008400 -977.651746341093 -0.000000000247 -977.651746341119 -0.000000000026 -977.651746341106 0.000000000014 -977.651746341 9 9.727808757101e+02 -5.750738508953e+03 2.064133422588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -18.803686 -18.780443 -18.720872 -14.020805 -9.994511 -9.973205 -9.964284 -9.959763 -9.936597 -9.933034 -9.922686 -9.920452 -9.920396 -9.911674 -9.909344 -9.909097 -9.908878 -9.908277 -9.907914 -9.907501 -9.905332 -9.897323 -0.980685 -0.950850 -0.934706 -0.839549 -0.790015 -0.776805 -0.730600 -0.691568 -0.684107 -0.677997 -0.675273 -0.648787 -0.644392 -0.617480 -0.582395 -0.556914 -0.546944 -0.537979 -0.527417 -0.518630 -0.482420 -0.469318 -0.458634 -0.451018 -0.440870 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1.15918 0.83114 0.82611 0.70185 0.98444 0.95794 1.16536 0.16908 0.09578 0.48270 1.17428 0.81391 0.71826 0.66525 0.86004 0.87587 0.90555 0.06500 0.06518 0.19999 1.17428 0.81419 0.72679 0.67198 0.91583 0.81983 0.90630 0.16084 0.06979 0.14557 1.17438 0.81390 0.74893 0.43125 0.88980 0.83088 0.86432 -0.14205 0.00946 -0.16938 1.17441 0.81389 0.75150 0.44241 0.84221 0.86913 0.86222 0.00033 -0.07311 -0.09485 1.17427 0.81392 0.73998 0.58210 0.90271 0.85608 0.88998 0.10441 0.21893 0.23601 1.17436 0.81405 0.74555 0.56681 0.90918 0.84188 0.87416 0.12999 0.25771 0.19847 1.17438 0.81402 0.75155 0.55415 0.86258 0.88289 0.86968 0.17807 0.06201 0.22140 1.17437 0.81401 0.74871 0.57743 0.84626 0.90008 0.87174 0.12729 0.14090 0.22186 1.17442 0.81390 0.76922 0.32986 0.92818 0.80613 0.80605 -0.00101 0.12004 0.01597 1.17437 0.81405 0.75015 0.55230 0.92378 0.83214 0.86459 0.07695 0.17678 0.16850 1.17440 0.81397 0.76489 0.35744 0.76110 0.88222 0.89971 -0.01925 0.11618 0.08163 1.17441 0.81413 0.75454 0.53055 0.84250 0.89453 0.86792 0.08408 0.13832 0.13848 1.17441 0.81410 0.75351 0.53607 0.85333 0.88019 0.87050 0.18744 0.03141 0.14488 1.17442 0.81416 0.75464 0.53950 0.85093 0.89608 0.85634 0.15312 0.14032 0.06693 1.17459 0.81423 0.79551 0.23113 0.87159 0.86705 0.72784 0.03772 0.08745 0.16358 1.17420 0.81433 0.72674 0.71035 0.89516 0.90494 0.93500 0.17766 0.19606 0.24006 1.17435 0.81430 0.74841 0.68985 0.89642 0.92735 0.80979 0.17141 0.18090 0.12412 1.17437 0.81432 0.74850 0.68913 0.93115 0.71571 0.98001 0.19014 0.08051 0.19681 0.51056 0.25076 0.50636 0.23056 0.51406 0.27077 0.51364 0.22773 0.51570 0.23083 0.49246 0.18641 0.51553 0.24210 0.51922 0.22994 0.51145 0.23460 0.51623 0.25792 0.51617 0.25806 0.51589 0.25497 0.50414 0.24377 0.51078 0.27463 0.50421 0.24448 0.51138 0.26025 0.51152 0.26160 0.51293 0.24209 0.51278 0.27648 0.50917 0.23203 0.51426 0.25543 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 O O O N C C 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 -0.284484 -0.284416 -0.278252 -0.373577 -0.343319 -0.405392 0.548509 0.411850 -0.518400 -0.512168 -0.370735 -0.422655 0.237236 -0.333606 0.167707 -0.239466 -0.245844 -0.246415 0.229309 -0.774488 -0.536910 -0.520658 0.238685 0.263076 0.215170 0.258627 0.253473 0.321128 0.242376 0.250845 0.253946 0.225846 0.225771 0.229147 0.252091 0.214595 0.251305 0.228374 0.226874 0.244982 0.210746 0.258804 0.230315 0.00000 9.07876539e-01 1.65991850e+00 -2.40593441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3076 4.2191 -0.6115 4.8476 -141.6192 -129.9052 -121.0472 -12.4481 0.6107 -7.3169 -10.7620 0.9520 9.8100 -12.4481 0.6107 -7.3169 -12.3471 120.3669 30.6655 81.4242 120.2404 11.6706 1.5784 33.4253 32.1669 7.2271 -5385.3302 -4527.3914 -923.8488 -226.9255 44.7283 -631.4712 -104.7046 -112.9315 -86.7581 -1714.6275 -1035.0213 -856.1612 -57.3794 -128.8606 -59.3742 0 -977.6517463 4.637E-9 1.746E-5 -8.0012957,0.7077916,7.2935041,-9.2548629,0.4540198,-5.4399714 C01 [X(C18H21N1O3)] 0.9078765 1.6599185 -0.2405934 @ 0.000020850 0.000000964 -0.000013804 -0.000012444 0.000022885 -0.000021308 0.000051839 -0.000005350 0.000011934 -0.000037416 -0.000104968 0.000002655 -0.000002587 -0.000005529 0.000009678 -0.000022521 0.000029195 -0.000003807 0.000002351 0.000003548 -0.000015510 -0.000006407 -0.000004833 0.000001769 -0.000002502 0.000000550 -0.000007302 0.000016363 0.000000938 0.000004919 0.000004393 0.000001673 0.000008125 0.000001608 0.000006797 0.000006957 -0.000020732 -0.000007699 0.000009510 -0.000019315 -0.000009259 -0.000002314 0.000040250 -0.000009750 0.000008088 0.000007134 -0.000000790 0.000012858 -0.000000129 0.000005749 0.000012496 0.000001147 -0.000000381 0.000012696 0.000009196 0.000083561 -0.000025548 -0.000061076 0.000009819 -0.000003089 -0.000006273 0.000006144 0.000014275 -0.000010202 -0.000042199 0.000001446 0.000003526 -0.000001073 -0.000001949 0.000002058 -0.000000943 0.000000938 0.000008339 0.000003669 0.000007415 -0.000000911 0.000006073 0.000000459 0.000000300 -0.000006380 -0.000006548 0.000001725 0.000009451 -0.000014755 0.000005582 -0.000004378 0.000006247 -0.000002228 0.000004687 0.000006942 0.000007570 -0.000007190 -0.000009191 0.000005541 -0.000002208 0.000012721 -0.000001893 0.000006253 0.000013532 0.000002823 0.000002695 0.000016566 0.000000378 0.000002655 -0.000014904 0.000011629 -0.000007998 -0.000012714 0.000006087 -0.000000585 -0.000009850 -0.000004456 0.000001961 0.000003534 -0.000005005 0.000003766 -0.000000794 -0.000003253 0.000004249 0.000001234 0.000005279 -0.000001015 -0.000001186 0.000001157 0.000002401 -0.000011183 0.000002222 0.000002845 -0.000011237 278.1974999999998 AuxInfo=1/0/N:20,22,21,18,16,17,11,12,10,14,9,6,19,8,7,5,15,13,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,20.1/rA:43OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s7;s8;s8;s1s9;s10;s2s13s14;s11;s12;s16s17;s3s4;s19;s1;s2;s5;s6;s6;s9;s10;s4;s11;s12;s14;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000222983 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:20,22,21,18,16,17,11,12,10,14,9,6,19,8,7,5,15,13,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,20.1/rA:43OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s7;s8;s8;s1s9;s10;s2s13s14;s11;s12;s16s17;s3s4;s19;s1;s2;s5;s6;s6;s9;s10;s4;s11;s12;s14;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18708.inp" -scrdir="/scratch/" chk=000222983-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 000222983 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 16 16 16 14 12 12 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 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000281 0.000065 0.077745 0.022553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.010396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1736.1724691988 262 612 262 80 80 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 43 43 43 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 0 278.1974999999998 AuxInfo=1/0/N:20,22,21,18,16,17,11,12,10,14,9,6,19,8,7,5,15,13,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,20.1/rA:43OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s7;s8;s8;s1s9;s10;s2s13s14;s11;s12;s16s17;s3s4;s19;s1;s2;s5;s6;s6;s9;s10;s4;s11;s12;s14;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849836 0.000000 8.130455 8.552960 0.000000 5.880695 6.244563 2.330355 0.000000 5.048724 5.794321 4.076865 2.505706 0.000000 5.555216 6.452779 2.864169 1.466660 1.557444 0.000000 3.776423 4.260308 5.051753 2.955469 1.535874 2.539172 0.000000 5.361866 6.583535 5.076315 3.873911 1.538402 2.578500 2.553826 0.000000 2.486805 3.773867 5.976255 3.810602 2.563054 3.263635 1.419027 3.049398 0.000000 4.234725 3.710549 5.433863 3.345021 2.568001 3.472289 1.414168 3.740598 2.437272 0.000000 5.490280 6.563518 6.331473 5.045951 2.545304 3.894246 3.051409 1.421490 3.447005 3.990533 0.000000 6.070548 7.681499 5.163003 4.390889 2.602588 2.931791 3.730151 1.418038 3.954534 5.017588 2.435376 0.000000 1.405549 2.508455 7.055739 4.769314 3.869856 4.515634 2.467329 4.409317 1.412030 2.831121 4.581092 5.332727 0.000000 3.701619 2.397806 6.607506 4.409933 3.867447 4.670374 2.453846 4.906310 2.810526 1.414004 4.991158 6.159956 2.445646 0.000000 2.411766 1.404755 7.348439 5.037965 4.394398 5.116556 2.859229 5.196751 2.460223 2.459862 5.255925 6.313014 1.432775 1.409506 0.000000 6.286461 7.624622 7.412652 6.313783 3.856939 5.044998 4.395123 2.467019 4.548290 5.362292 1.409833 2.820921 5.599764 6.267914 6.388299 0.000000 6.797375 8.607156 6.446218 5.806082 3.896823 4.346500 4.892463 2.464185 4.943541 6.168037 2.813598 1.415554 6.229396 7.236037 7.284165 2.439575 0.000000 6.901965 8.589603 7.468853 6.640607 4.394362 5.234120 5.169806 2.857134 5.200887 6.319832 2.448360 2.453582 6.353391 7.290531 7.324970 1.415597 1.411593 0.000000 7.227120 7.427502 1.269831 1.387516 3.644553 2.503575 4.278194 4.918217 5.197593 4.488880 6.117321 5.271078 6.125772 5.542190 6.290267 7.338200 6.652289 7.575205 0.000000 7.769625 7.508868 2.451838 2.463532 4.822538 3.854224 5.109525 6.231668 6.011056 4.950223 7.330772 6.720615 6.676722 5.746347 6.570364 8.627031 8.118631 8.981158 1.527155 0.000000 1.466325 4.314820 8.245459 6.168234 5.237826 5.585142 4.293164 5.243875 2.874820 5.122855 5.473269 5.625725 2.456161 4.900623 3.751317 6.046287 6.180814 6.382648 7.501963 8.236817 0.000000 2.925787 1.478566 9.801774 7.479415 6.698819 7.489485 5.185188 7.221439 4.464506 4.821149 6.988789 8.273342 3.115769 3.595103 2.472018 7.847160 9.010654 8.825296 8.730001 8.918213 4.283580 0.000000 5.890606 6.210725 3.935207 2.705699 1.109518 2.149532 2.144019 2.151724 3.436804 2.614403 2.838272 3.253696 4.607036 4.022384 4.848961 4.156228 4.453886 4.822700 3.565268 4.651310 6.229757 7.179133 0.000000 6.591977 7.536727 2.355217 2.065064 2.208163 1.104178 3.503968 2.835800 4.273768 4.390640 4.191217 2.828815 5.577541 5.669513 6.188213 5.187047 4.165504 5.183504 2.523302 4.035184 6.512399 8.560718 2.487550 0.000000 5.069312 6.390124 3.527113 2.121678 2.193018 1.109230 2.825524 2.834133 3.041157 3.958342 4.171848 2.880350 4.257006 4.958283 5.102765 5.187081 4.217806 5.212143 3.173644 4.438556 4.876604 7.334189 3.075839 1.793295 0.000000 2.754825 4.677923 6.074882 4.110916 2.742804 3.250966 2.168231 2.779924 1.095106 3.424191 3.308882 3.337179 2.178233 3.905493 3.455520 4.189002 4.208744 4.581676 5.466071 6.456393 2.542535 5.194659 3.782184 4.135754 2.750803 0.000000 5.330557 4.573907 5.111149 3.332899 2.775692 3.636403 2.178375 4.029414 3.434526 1.096173 4.276090 5.319687 3.927234 2.176950 3.446675 5.662560 6.491058 6.642712 4.223718 4.598448 6.196578 5.719913 2.368532 4.371412 4.372908 4.332812 0.000000 5.267522 5.350529 3.235775 1.022326 2.765275 2.143402 2.645782 4.233969 3.422646 2.758650 5.250633 4.944076 4.134437 3.607638 4.227510 6.584520 6.345316 7.058730 2.090963 2.592639 5.749973 6.648064 3.009159 2.983596 2.584707 3.940025 2.883374 0.000000 5.300611 5.934955 6.623434 5.153959 2.717988 4.245168 2.809455 2.176464 3.353326 3.404574 1.096917 3.428975 4.275471 4.299190 4.685741 2.173811 3.910487 3.440593 6.252838 7.303445 5.563202 6.359222 2.789862 4.687706 4.641837 3.544619 3.646544 5.189139 0.000000 6.358232 8.006078 4.484444 3.975087 2.840471 2.547152 4.042035 2.188113 4.266712 5.327414 3.437558 1.094538 5.648580 6.487968 6.645117 3.915124 2.164418 3.433549 4.708797 6.196834 5.855079 8.710370 3.526423 2.246131 2.345578 3.621864 5.606144 4.655410 4.347189 0.000000 4.556361 2.565219 7.165073 5.081824 4.758428 5.532338 3.453339 5.851207 3.904796 2.192831 5.862617 7.145933 3.425874 1.094545 2.146275 7.135007 8.225555 8.228975 6.056789 6.028029 5.854843 3.776644 4.726967 6.484815 5.912947 4.999775 2.527657 4.235023 5.066508 7.473352 0.000000 6.695376 7.874877 8.375977 7.216949 4.719036 6.020717 5.065051 3.455414 5.187221 5.861387 2.174025 3.916892 6.061710 6.634257 6.738503 1.096005 3.435156 2.181455 8.257463 9.485654 6.539451 7.946105 4.909215 6.204901 6.196886 4.931347 6.141913 7.410748 2.499394 5.011106 7.418384 0.000000 7.532173 9.508666 6.803712 6.412174 4.776527 4.955696 5.820407 3.451489 5.795402 7.134189 3.909631 2.176374 7.071598 8.203182 8.198732 3.435569 1.096063 2.177452 7.147221 8.648735 6.759839 9.903183 5.353395 4.634393 4.707459 4.961077 7.459848 7.028623 5.006524 2.480303 9.211983 4.345193 0.000000 7.697107 9.477352 8.462119 7.718918 5.489978 6.299272 6.230262 3.952880 6.181023 7.364301 3.442806 3.447600 7.262696 8.285770 8.260319 2.184660 2.180900 1.095750 8.627523 10.051023 7.083790 9.598413 5.893148 6.197597 6.231939 5.516009 7.691343 8.148154 4.347155 4.335919 9.214452 2.518229 2.513333 0.000000 8.328025 8.200730 2.776931 3.178190 5.652096 4.488984 5.957640 6.994774 6.714978 5.901677 8.180232 7.324285 7.350640 6.624556 7.322670 9.435515 8.707094 9.676115 2.156515 1.103835 8.701219 9.607459 5.593743 4.589482 4.889766 7.066577 5.642184 3.349839 8.233722 6.671248 6.924902 10.342295 9.132941 10.727982 0.000000 7.122466 6.605956 3.368973 2.573821 4.810384 4.039710 4.756539 6.306197 5.581768 4.401393 7.305223 6.954247 6.043948 4.980365 5.784050 8.658651 8.368347 9.135881 2.213608 1.103952 7.737695 8.046928 4.702468 4.490185 4.549223 6.163205 4.137740 2.250681 7.155531 6.532948 5.177344 9.459934 8.981814 10.224939 1.796085 0.000000 8.589657 8.115477 2.750136 3.204698 5.301312 4.504681 5.674654 6.693320 6.730665 5.361375 7.704319 7.241837 7.413645 6.201145 7.187078 8.997594 8.609408 9.407497 2.155509 1.103545 9.125113 9.537880 4.903961 4.545440 5.248629 7.230836 4.795964 3.382956 7.613403 6.780179 6.353342 9.808233 9.165854 10.467848 1.775976 1.797350 0.000000 2.135151 4.852470 8.333048 6.346932 5.005158 5.542952 4.227015 4.709361 2.868043 5.194376 4.764617 5.041560 2.788079 5.148381 4.133257 5.152466 5.404835 5.463117 7.700260 8.586970 1.106946 4.721599 5.990151 6.381373 4.886642 2.323586 6.224295 6.050667 4.937024 5.427767 6.145837 5.594275 6.003658 6.094915 9.119774 8.174618 9.417921 0.000000 2.131948 4.794005 7.527196 5.558253 4.950321 4.998279 4.188633 5.054992 2.853000 5.137837 5.565978 5.270561 2.769412 5.095938 4.098349 6.212445 5.945155 6.390053 6.827902 7.587320 1.106906 5.039523 6.001068 5.889981 4.157830 2.355867 6.164860 5.215799 5.787506 5.301160 6.089197 6.862725 6.427239 7.145109 7.953506 7.161600 8.534826 1.809618 0.000000 2.048858 4.730113 9.248232 7.177534 6.337241 6.641934 5.362590 6.310913 3.947215 6.106969 6.482342 6.627795 3.331423 5.729613 4.459975 6.951752 7.083344 7.242690 8.488229 9.157988 1.099837 4.443039 7.326052 7.561773 5.885399 3.636303 7.194550 6.721938 6.559681 6.839629 6.604061 7.372031 7.592029 7.853087 9.565570 8.616514 10.075305 1.805577 1.804595 0.000000 3.415650 2.132739 10.026862 7.742976 6.653693 7.642967 5.191530 7.046261 4.593467 4.793696 6.605741 8.168935 3.411109 3.657665 2.766187 7.382454 8.809625 8.462658 9.009775 9.284270 4.687712 1.107401 7.046068 8.668505 7.581440 5.327926 5.620192 6.973827 5.882470 8.729706 3.801353 7.347089 9.753853 9.187654 10.060487 8.461687 9.824623 4.881249 5.532699 4.931500 0.000000 2.258405 2.137653 9.883550 7.560912 6.726359 7.436783 5.269227 7.108704 4.288244 5.193847 6.928423 8.018426 2.926485 4.132794 2.805542 7.684260 8.679258 8.533769 8.861339 9.161925 3.447158 1.101611 7.354664 8.503732 7.126587 4.820332 6.193000 6.788167 6.445582 8.429228 4.540298 7.827023 9.500585 9.260118 9.785731 8.343468 9.873011 3.941019 4.285516 3.441995 1.809976 0.000000 3.848706 2.055741 10.598759 8.282312 7.685513 8.415775 6.156047 8.283021 5.486818 5.663520 8.064048 9.343564 4.115807 4.337549 3.340198 8.933821 10.104537 9.924738 9.475076 9.519911 5.173903 1.100615 8.123419 9.499279 8.267486 6.233076 6.492549 7.393077 7.400983 9.748477 4.294566 9.006920 10.991820 10.693125 10.172735 8.580844 10.121379 5.700599 5.896777 5.188346 1.806589 1.812571 0.000000 C18H21NO3 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 0 278.1974999999998 AuxInfo=1/0/N:20,22,21,18,16,17,11,12,10,14,9,6,19,8,7,5,15,13,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,20.1/rA:43OOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s5;s7;s7;s8;s8;s1s9;s10;s2s13s14;s11;s12;s16s17;s3s4;s19;s1;s2;s5;s6;s6;s9;s10;s4;s11;s12;s14;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2711773 0.2041626 0.1354035 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= 15225 NPrTT= 77553 LenC2= 13245 LenP2D= 41459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.27D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.285505580924 -977.261234847701 0.024270733224 -977.506817689637 -0.245582841937 -977.439433410122 0.067384279515 -977.627577277586 -0.188143867464 -977.649519873058 -0.021942595472 -977.651304913619 -0.001785040561 -977.651783815411 -0.000478901791 -977.651809639829 -0.000025824419 -977.651813558506 -0.000003918677 -977.651806755536 0.000006802970 -977.651806842753 -0.000000087217 -977.651807031957 -0.000000189204 -977.651807141923 -0.000000109967 -977.651807151026 -0.000000009103 -977.651807151333 -0.000000000307 -977.651807151435 -0.000000000102 -977.651807151425 0.000000000010 -977.651807151 18 9.727805332657e+02 -5.750737846871e+03 2.064133037255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630077. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.23D+02 7.60D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.55D+02 1.69D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 6.00D-01 7.33D-02. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.93D-04 1.73D-03. 82 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.27D-08 1.71D-05. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.88D-12 8.64D-08. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 9.69D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 608 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.694 9.007 227.881 12.749 19.592 166.647 433.671 20.802 374.045 32.909 54.867 322.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4498.600S 2017-12-11T12:37:39.000+01:00 -18.80368 -18.78045 -18.72087 -14.02078 -9.99450 -9.97322 -9.96429 -9.95976 -9.93660 -9.93304 -9.92270 -9.92046 -9.92040 -9.91169 -9.90935 -9.90911 -9.90889 -9.90828 -9.90792 -9.90752 -9.90535 -9.89731 -0.98068 -0.95086 -0.93470 -0.83954 -0.79002 -0.77682 -0.73061 -0.69157 -0.68411 -0.67800 -0.67528 -0.64879 -0.64439 -0.61748 -0.58240 -0.55692 -0.54695 -0.53798 -0.52741 -0.51863 -0.48242 -0.46933 -0.45864 -0.45102 -0.44087 -0.42287 -0.41905 -0.41248 -0.40837 -0.40285 -0.40018 -0.39850 -0.39051 -0.38506 -0.37898 -0.37434 -0.37313 -0.37058 -0.34841 -0.34537 -0.33900 -0.33593 -0.32816 -0.32209 -0.31635 -0.30549 -0.30050 -0.29937 -0.29548 -0.28545 -0.27767 -0.24330 -0.22925 -0.22486 -0.21378 -0.20926 -0.19461 -0.18866 -0.04436 -0.04225 -0.04089 -0.03075 -0.01173 0.02356 0.05532 0.06125 0.07662 0.08365 0.08701 0.09343 0.09863 0.10155 0.11128 0.11559 0.12665 0.12771 0.13093 0.13537 0.13942 0.14684 0.14767 0.15506 0.15859 0.15968 0.16021 0.16387 0.17384 0.17541 0.17765 0.18021 0.18474 0.19448 0.19880 0.20442 0.21125 0.21342 0.21913 0.23533 0.23818 0.24002 0.24285 0.25187 0.25530 0.25769 0.26254 0.26912 0.27268 0.27574 0.28258 0.28947 0.29513 0.30622 0.30899 0.31278 0.32429 0.32531 0.33106 0.33798 0.34177 0.35007 0.35426 0.36557 0.36974 0.37382 0.37852 0.38307 0.38992 0.39509 0.40108 0.40439 0.40624 0.41602 0.41939 0.42126 0.42820 0.43635 0.43938 0.44819 0.45295 0.45851 0.46542 0.47950 0.48961 0.49624 0.51057 0.51662 0.52989 0.53975 0.54424 0.58080 0.58513 0.59213 0.60152 0.61060 0.61191 0.62648 0.63166 0.64282 0.65009 0.66048 0.68857 0.70334 0.71092 0.72232 0.74337 0.75988 0.77248 0.78314 0.80558 0.81773 0.81948 0.84241 0.85660 0.85886 0.87414 0.88788 0.89910 0.91254 0.92913 0.93018 0.94599 0.95989 0.97348 0.97697 0.98678 0.99162 1.02543 1.02897 1.04513 1.05189 1.05369 1.05942 1.06755 1.07282 1.09554 1.10564 1.11092 1.11888 1.13417 1.14874 1.16482 1.17573 1.17773 1.19808 1.20081 1.21441 1.23376 1.24679 1.30389 1.34674 1.40054 1.44343 1.46161 1.49000 1.55969 1.65936 1.74445 1.79896 22.27910 22.37063 22.41148 22.50715 22.52338 22.54611 22.55839 22.56677 22.58305 22.60598 22.61220 22.64587 22.66430 22.68605 22.71708 22.73199 22.77872 22.79136 31.49443 41.55168 41.55344 41.56224 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 O O O N C C 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 -0.284436 -0.284442 -0.278278 -0.373538 -0.343050 -0.405544 0.548317 0.411478 -0.518269 -0.512067 -0.370641 -0.422589 0.237141 -0.333727 0.167810 -0.239437 -0.245822 -0.246379 0.229362 -0.774423 -0.536965 -0.520611 0.238664 0.263109 0.215204 0.258640 0.253436 0.321096 0.242358 0.250838 0.253957 0.225838 0.225791 0.229153 0.252047 0.214583 0.251282 0.228386 0.226875 0.245003 0.210746 0.258795 0.230309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.284436 -0.284442 -0.278278 -0.052442 -0.104386 0.072770 0.548317 0.411478 -0.259629 -0.258631 -0.128282 -0.171752 0.237141 -0.079770 0.167810 -0.013599 -0.020031 -0.017226 0.229362 -0.056511 0.163298 0.179239 0.00000 -1.54206361e+00 1.08551626e+00 2.86012198e-01 2.44693649e+02 9.00721844e+00 2.27881232e+02 1.27494926e+01 1.95923194e+01 1.66646854e+02 -5.7232 -0.0004 0.0003 0.0007 3.5344 6.8330 18.2978 26.4242 32.6602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9437 26.4209 32.6304 36.9177 46.9117 52.7512 69.9692 91.6969 101.9807 104.3517 115.4203 158.8234 171.3990 179.6672 207.2831 216.0344 240.3905 276.9783 277.6785 287.5403 291.6374 335.6942 387.0926 401.7933 434.0872 445.5716 471.1720 474.7249 504.3144 536.9372 557.6207 575.4625 602.3757 617.0680 617.5423 630.5304 656.2786 684.7147 704.8456 723.3977 741.7641 767.1697 821.2602 841.3433 854.1640 867.3734 878.9396 902.0148 930.7715 947.1232 958.0559 977.4158 978.7270 990.1253 992.0849 995.5983 1024.5330 1028.1822 1039.2170 1045.4027 1091.8300 1109.8194 1110.8203 1113.2487 1116.4803 1142.3812 1154.6055 1159.7511 1172.8882 1195.3278 1197.6801 1206.2766 1219.5086 1251.0402 1251.2975 1260.9788 1277.4430 1301.1025 1326.5664 1350.6650 1377.9486 1381.4738 1386.8061 1406.7984 1426.4948 1435.9219 1446.7646 1451.6667 1455.3184 1467.6169 1467.9795 1473.1466 1475.0411 1480.5018 1486.1874 1490.6051 1497.3449 1578.7997 1590.5146 1606.3239 1613.8726 1620.2610 2965.2142 2965.6644 2974.8662 2984.4190 2995.1068 3055.7898 3064.3438 3084.0650 3096.8958 3099.0596 3118.3263 3126.4562 3126.5074 3127.8393 3128.6703 3139.2714 3145.6454 3151.1184 3164.2771 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