Gaussian 09 GINC-KIMIK2073 CBGUSER 000202140 EM64L-G09RevD.01 8-Nov-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 198.15589999999992 0 1 AuxInfo=1/0/N:16,8,6,7,13,14,11,12,3,4,10,15,9,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:37ONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s1s5;s9;s9;s11;s12;s13s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19938.inp" -scrdir="/scratch/" chk=000202140.chk nprocshared=4 mem=3GB #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 000202140 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 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 10 34 3 4 5 6 17 18 7 19 20 9 10 21 8 22 23 8 24 25 26 27 11 12 28 29 13 30 14 31 15 32 15 33 16 35 36 37 1.4321 0.981 1.5053 1.5037 1.5081 1.5372 1.1134 1.1114 1.5379 1.1108 1.1121 1.5171 1.553 1.1241 1.5333 1.1087 1.1048 1.5332 1.1049 1.1087 1.1062 1.1054 1.4008 1.4048 1.1076 1.1029 1.3976 1.0895 1.3935 1.0922 1.4022 1.088 1.4062 1.0882 1.4941 1.0995 1.0995 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 9 9 10 3 3 3 8 8 22 4 4 4 8 8 24 6 6 6 7 7 26 5 5 11 1 1 1 5 5 28 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 15 15 15 35 35 36 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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 34 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 9 10 21 10 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 12 5 28 29 28 29 29 13 30 30 14 31 31 15 32 32 15 33 33 14 16 16 35 36 37 36 37 37 110.2662 109.6373 110.3428 111.3476 109.7339 108.2925 112.5758 109.3015 109.9738 106.8678 109.7489 112.4673 108.5339 110.1043 109.0163 106.8664 111.4628 108.3637 111.6563 108.3157 109.2763 107.6303 110.9817 109.3455 109.6487 109.6112 110.6204 106.5252 111.2875 109.541 109.2436 110.5774 109.5875 106.4784 109.6992 110.2251 110.2382 110.2227 110.2418 106.164 119.7182 120.9239 119.3279 109.6257 102.9893 109.9634 112.2551 112.1985 109.417 120.3758 120.2122 119.412 120.3766 119.3205 120.2979 120.308 119.5844 120.1075 120.3125 119.8355 119.8519 119.2989 120.8371 119.8639 111.2284 111.254 112.8348 107.1801 107.0224 107.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 10 10 21 21 2 2 2 9 9 9 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 12 12 5 5 11 11 9 9 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 13 14 14 14 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 5 28 29 6 17 18 6 17 18 7 19 20 7 19 20 9 10 21 9 10 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 11 12 11 12 11 12 1 28 29 1 28 29 1 28 29 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 16 14 16 13 16 13 16 35 36 37 35 36 37 63.2183 -177.1183 -60.5815 -61.4959 179.2663 61.3351 175.513 56.2752 -61.6559 61.0866 -61.8477 -179.8683 -176.5184 60.5473 -57.4733 174.0932 -66.8093 51.5611 52.1059 171.2034 -70.4262 58.6844 -62.3547 -178.8068 177.3008 56.2617 -60.1904 -65.6721 173.2888 56.8367 -58.0818 179.333 63.0565 66.2369 -56.3484 -172.6249 -176.8297 60.585 -55.6915 -132.3322 49.6732 108.5417 -69.4528 -8.4431 173.5624 167.1509 53.3374 -70.3691 -71.7856 174.4008 50.6943 46.2538 -67.5598 168.7337 -54.804 66.7427 -176.3829 66.0784 -172.3749 -55.5005 -176.7476 -55.201 61.6734 54.5727 -66.9754 176.1496 176.559 55.0109 -61.8642 -66.3641 172.0878 55.2127 -177.8842 2.1264 0.1425 -179.8469 177.9799 -2.835 -0.0224 179.1628 -0.1044 179.9633 179.8851 -0.0472 -0.1363 179.8583 -179.3134 0.6811 -0.054 179.9747 179.878 -0.0933 0.1739 -179.8545 -179.8206 0.151 119.9411 -120.6464 -0.3456 -60.03 59.3824 179.6832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8832 LenP2D= 28992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.83D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00444 0.00485 0.00534 0.00697 0.00721 0.00820 0.01161 0.01474 0.01546 0.01642 0.02038 0.02069 0.02086 0.02094 0.02103 0.02114 0.02125 0.02156 0.02923 0.03915 0.04242 0.04437 0.04624 0.04898 0.04966 0.05255 0.05517 0.05580 0.05782 0.05834 0.06004 0.06461 0.06671 0.07172 0.07240 0.07805 0.07967 0.08072 0.08535 0.09008 0.09080 0.09188 0.11609 0.11938 0.12417 0.13490 0.14702 0.15594 0.15843 0.15992 0.15997 0.16000 0.16000 0.16024 0.16028 0.16563 0.17457 0.20511 0.21905 0.22119 0.22892 0.23509 0.23749 0.24917 0.25194 0.25541 0.27479 0.28067 0.28516 0.28640 0.29688 0.30421 0.30943 0.31263 0.31596 0.31983 0.32380 0.32481 0.32619 0.32743 0.32759 0.32959 0.32992 0.33085 0.33146 0.33157 0.33320 0.33654 0.33733 0.33862 0.33975 0.34596 0.34824 0.34963 0.35039 0.35836 0.41423 0.41552 0.42540 0.44324 0.45080 0.45596 0.46737 0.51150 RFO step: Lambda=-6.83762412D-08. 1 2 0.00108610 0.00000077 0.00000068 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.76612 1.87639 2.81350 2.81799 2.82242 2.91708 2.08460 2.12182 2.91118 2.12164 2.08600 2.89590 2.95238 2.11894 2.91715 2.09318 2.09230 2.91838 2.09211 2.09277 2.09737 2.09090 2.67612 2.68259 2.08067 2.10006 2.67545 2.07256 2.66261 2.07063 2.67700 2.07278 2.68716 2.07413 2.87099 2.09079 2.09067 2.08534 1.89250 1.93055 1.99668 1.92937 1.93980 1.90786 1.93834 1.89542 1.90450 1.87634 1.94999 1.92629 1.89076 1.90410 1.92072 1.87033 1.93261 1.95270 1.93843 1.89147 1.88852 1.85717 1.94473 1.89438 1.90237 1.90893 1.93419 1.87760 1.93182 1.90578 1.90008 1.93435 1.91323 1.87747 1.91127 1.91099 1.93019 1.90920 1.93399 1.86761 2.10903 2.10522 2.06670 1.95218 1.81007 1.94819 1.94272 1.90095 1.90856 2.10735 2.08499 2.09073 2.10604 2.06391 2.11297 2.11287 2.08637 2.08394 2.11605 2.08664 2.08049 2.05734 2.11809 2.10774 1.94276 1.94274 1.94626 1.86759 1.88031 1.88066 0.96089 3.05626 -1.17405 -1.01430 -3.10626 1.10947 3.07648 0.98453 -1.08293 1.02609 -1.09579 -3.13851 -3.02731 1.13399 -0.90872 -2.93493 -0.82290 1.24956 1.15523 -3.01592 -0.94346 0.98828 -1.11476 3.12823 3.08761 0.98458 -1.05562 -1.15511 3.02504 0.98484 -0.99655 -3.13056 1.10748 1.13810 -0.99591 -3.04106 -3.09771 1.05147 -0.99368 -2.48712 0.72745 1.64817 -1.42045 -0.35890 2.85567 -3.08527 1.18206 -0.92356 -0.94958 -2.96543 1.21213 1.07789 -0.93796 -3.04358 -0.94312 1.15013 -3.07929 1.15133 -3.03860 -0.98483 -3.06469 -0.97144 1.08233 0.94132 -1.15302 3.07522 3.05854 0.96420 -1.09075 -1.15486 3.03398 0.97904 -3.07281 0.08466 -0.00261 -3.12833 3.07461 -0.09158 0.00425 3.12124 0.00193 -3.13779 3.12759 -0.01212 -0.00525 3.13620 -3.12154 0.01991 -0.00272 -3.13954 3.13700 0.00018 0.00438 3.14123 -3.13707 -0.00023 2.07921 -2.12206 -0.02121 -1.05747 1.02444 3.12529 -0.00004 0.00000 -0.00003 -0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00003 -0.00011 -0.00005 -0.00007 0.00005 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00016 0.00016 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00010 0.00007 0.00011 0.00006 -0.00001 -0.00014 -0.00001 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0.00003 0.00013 0.00012 0.00022 0.00000 -0.00009 -0.00009 -0.00018 -0.00005 -0.00008 -0.00015 -0.00019 -0.00001 -0.00007 0.00008 0.00002 -0.00005 0.00000 -0.00002 0.00003 0.00008 0.00003 0.00014 0.00009 -0.00045 -0.00046 -0.00044 -0.00040 -0.00040 -0.00039 -0.00013 -0.00001 -0.00010 -0.00017 -0.00016 0.00004 -0.00001 0.00004 0.00005 0.00002 0.00001 0.00001 0.00018 0.00007 -0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00011 0.00000 0.00017 0.00004 0.00004 0.00011 0.00014 -0.00016 -0.00007 -0.00007 0.00003 0.00004 0.00004 -0.00010 0.00000 -0.00001 -0.00001 0.00028 0.00006 -0.00010 -0.00006 -0.00018 -0.00006 -0.00003 -0.00002 0.00000 0.00004 0.00007 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00004 -0.00006 -0.00006 0.00005 0.00002 0.00003 0.00002 0.00010 -0.00006 -0.00006 -0.00011 -0.00015 -0.00004 0.00015 0.00022 -0.00009 0.00004 -0.00007 0.00003 0.00003 0.00006 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00022 -0.00018 -0.00039 -0.00002 0.00007 0.00001 -0.00021 -0.00012 -0.00018 -0.00006 0.00002 -0.00001 0.00020 0.00028 0.00024 0.00028 0.00033 0.00033 0.00011 0.00017 0.00016 0.00009 0.00014 0.00008 0.00015 0.00021 0.00015 -0.00007 -0.00001 -0.00007 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00005 -0.00005 -0.00008 0.00044 0.00073 0.00017 0.00046 0.00046 0.00075 -0.00053 -0.00038 -0.00050 -0.00043 -0.00028 -0.00040 -0.00065 -0.00049 -0.00062 -0.00006 -0.00012 -0.00010 -0.00013 -0.00019 -0.00017 -0.00003 -0.00008 -0.00006 0.00003 0.00013 0.00008 0.00001 0.00011 0.00006 0.00005 0.00015 0.00010 0.00018 -0.00003 -0.00010 -0.00031 -0.00018 -0.00002 0.00010 0.00025 0.00003 -0.00010 0.00024 0.00011 -0.00003 0.00010 -0.00019 -0.00006 0.00004 0.00002 0.00017 0.00015 -0.00005 -0.00002 -0.00017 -0.00014 -0.00225 -0.00226 -0.00219 -0.00227 -0.00228 -0.00222 -0.00018 0.00002 -0.00020 -0.00023 -0.00023 0.00009 -0.00002 0.00006 0.00006 0.00002 0.00000 -0.00004 0.00016 0.00007 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00006 0.00016 0.00033 0.00004 0.00005 0.00011 0.00017 -0.00018 -0.00009 -0.00007 0.00005 0.00006 0.00000 -0.00012 0.00000 0.00001 -0.00011 0.00034 0.00017 -0.00004 -0.00007 -0.00032 -0.00007 -0.00009 0.00003 -0.00001 0.00005 0.00009 -0.00002 -0.00002 -0.00001 0.00002 -0.00005 0.00007 -0.00008 -0.00007 0.00008 0.00001 0.00003 0.00003 0.00009 -0.00006 -0.00004 -0.00012 -0.00007 0.00005 0.00002 0.00025 -0.00015 0.00003 -0.00007 0.00005 0.00003 0.00004 -0.00007 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00059 -0.00066 -0.00086 0.00018 0.00030 0.00022 -0.00027 -0.00015 -0.00023 -0.00025 -0.00018 -0.00022 0.00035 0.00042 0.00038 0.00114 0.00125 0.00119 0.00063 0.00074 0.00068 0.00001 0.00013 0.00005 0.00006 0.00017 0.00009 -0.00017 -0.00006 -0.00014 0.00009 0.00008 0.00001 0.00012 0.00012 0.00004 0.00006 0.00005 -0.00002 0.00032 0.00051 -0.00001 0.00018 0.00042 0.00061 -0.00026 -0.00012 -0.00010 -0.00020 -0.00006 -0.00004 -0.00047 -0.00033 -0.00031 -0.00018 -0.00026 -0.00022 -0.00035 -0.00042 -0.00038 -0.00021 -0.00028 -0.00024 0.00015 0.00027 0.00021 0.00013 0.00026 0.00020 0.00021 0.00033 0.00027 0.00021 0.00010 0.00002 -0.00009 -0.00017 -0.00011 0.00001 0.00008 -0.00002 -0.00018 0.00009 -0.00007 -0.00004 0.00002 -0.00011 -0.00005 -0.00001 0.00002 0.00015 0.00018 0.00004 0.00001 -0.00002 -0.00005 -0.00270 -0.00271 -0.00264 -0.00267 -0.00268 -0.00261 2.76595 1.87641 2.81330 2.81776 2.82219 2.91717 2.08458 2.12188 2.91125 2.12166 2.08600 2.89586 2.95254 2.11902 2.91715 2.09320 2.09227 2.91841 2.09209 2.09278 2.09737 2.09088 2.67612 2.68261 2.08067 2.10008 2.67547 2.07255 2.66260 2.07063 2.67698 2.07279 2.68720 2.07413 2.87101 2.09081 2.09064 2.08534 1.89245 1.93071 1.99701 1.92941 1.93985 1.90797 1.93851 1.89524 1.90442 1.87627 1.95004 1.92635 1.89076 1.90398 1.92072 1.87033 1.93250 1.95305 1.93860 1.89143 1.88845 1.85685 1.94466 1.89428 1.90240 1.90893 1.93424 1.87769 1.93181 1.90576 1.90007 1.93437 1.91317 1.87755 1.91119 1.91092 1.93027 1.90922 1.93402 1.86764 2.10911 2.10516 2.06666 1.95206 1.81000 1.94824 1.94275 1.90120 1.90841 2.10738 2.08492 2.09078 2.10607 2.06395 2.11290 2.11288 2.08640 2.08391 2.11605 2.08667 2.08046 2.05733 2.11812 2.10772 1.94273 1.94275 1.94627 1.86759 1.88028 1.88071 0.96030 3.05560 -1.17491 -1.01412 -3.10596 1.10969 3.07621 0.98438 -1.08316 1.02584 -1.09597 -3.13872 -3.02697 1.13441 -0.90835 -2.93379 -0.82165 1.25075 1.15587 -3.01518 -0.94278 0.98829 -1.11463 3.12828 3.08767 0.98475 -1.05553 -1.15529 3.02498 0.98470 -0.99646 -3.13047 1.10749 1.13822 -0.99580 -3.04102 -3.09764 1.05153 -0.99370 -2.48680 0.72796 1.64816 -1.42027 -0.35848 2.85628 -3.08553 1.18194 -0.92367 -0.94978 -2.96549 1.21209 1.07743 -0.93828 -3.04389 -0.94330 1.14987 -3.07950 1.15099 -3.03902 -0.98521 -3.06490 -0.97172 1.08209 0.94147 -1.15275 3.07543 3.05868 0.96446 -1.09055 -1.15465 3.03431 0.97931 -3.07260 0.08476 -0.00259 -3.12842 3.07443 -0.09169 0.00426 3.12132 0.00191 -3.13797 3.12768 -0.01219 -0.00529 3.13623 -3.12166 0.01986 -0.00273 -3.13952 3.13715 0.00036 0.00442 3.14124 -3.13710 -0.00028 2.07651 -2.12477 -0.02385 -1.06014 1.02176 3.12268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.004390 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.890331e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 10 34 3 4 5 6 17 18 7 19 20 9 10 21 8 22 23 8 24 25 26 27 11 12 28 29 13 30 14 31 15 32 15 33 16 35 36 37 1.4638 0.9929 1.4888 1.4912 1.4936 1.5437 1.1031 1.1228 1.5405 1.1227 1.1039 1.5324 1.5623 1.1213 1.5437 1.1077 1.1072 1.5443 1.1071 1.1074 1.1099 1.1065 1.4161 1.4196 1.101 1.1113 1.4158 1.0968 1.409 1.0957 1.4166 1.0969 1.422 1.0976 1.5193 1.1064 1.1063 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 9 9 10 3 3 3 8 8 22 4 4 4 8 8 24 6 6 6 7 7 26 5 5 11 1 1 1 5 5 28 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 15 15 15 35 35 36 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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 34 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 9 10 21 10 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 12 5 28 29 28 29 29 13 30 30 14 31 31 15 32 32 15 33 33 14 16 16 35 36 37 36 37 37 108.4324 110.6123 114.4012 110.5445 111.1424 109.3123 111.0586 108.5998 109.12 107.5065 111.7262 110.368 108.3324 109.0969 110.049 107.1618 110.7301 111.8817 111.0638 108.3732 108.2043 106.4082 111.4251 108.5397 108.9976 109.3739 110.8208 107.5785 110.6854 109.1931 108.8666 110.8299 109.6198 107.5712 109.5076 109.4917 110.592 109.3892 110.8095 107.0062 120.8383 120.6202 118.4133 111.8519 103.7091 111.6231 111.3099 108.9164 109.3527 120.7424 119.4614 119.79 120.6672 118.2531 121.0644 121.0588 119.5403 119.4009 121.2406 119.5558 119.2035 117.8771 121.3577 120.7647 111.3118 111.3109 111.5127 107.005 107.734 107.7536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 34 34 34 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 10 10 21 21 2 2 2 9 9 9 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 12 12 5 5 11 11 9 9 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 13 14 14 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 5 28 29 6 17 18 6 17 18 7 19 20 7 19 20 9 10 21 9 10 21 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 11 12 11 12 11 12 1 28 29 1 28 29 1 28 29 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 16 14 16 13 16 13 16 35 36 37 35 36 55.0547 175.1111 -67.2681 -58.1152 -177.9754 63.5679 176.2696 56.4093 -62.0473 58.7906 -62.7842 -179.8232 -173.4522 64.9729 -52.066 -168.1593 -47.1488 71.5947 66.19 -172.7995 -54.056 56.624 -63.8708 179.2344 176.9069 56.412 -60.4828 -66.1831 173.322 56.4272 -57.0981 -179.3677 63.4539 65.2081 -57.0615 -174.2399 -177.4854 60.2449 -56.9334 -142.5013 41.6798 94.4331 -81.3858 -20.5634 163.6177 -176.7732 67.7269 -52.9163 -54.4067 -169.9067 69.4502 61.7588 -53.7411 -174.3842 -54.0369 65.8974 -176.43 65.9666 -174.0991 -56.4265 -175.5939 -55.6596 62.013 53.9339 -66.0631 176.1971 175.2417 55.2446 -62.4951 -66.1686 173.8344 56.0946 -176.059 4.8507 -0.1498 -179.2401 176.1621 -5.2474 0.2436 178.8341 0.1105 -179.7818 179.1979 -0.6945 -0.3008 179.6912 -178.8513 1.1407 -0.1559 -179.8823 179.7366 0.0102 0.2509 179.979 -179.7411 -0.0131 119.13 -121.5852 -1.2155 -60.5885 58.6963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0.000000 4.320773 1.488841 0.000000 4.959083 1.491214 2.450217 0.000000 2.507169 1.493560 2.506925 2.453092 0.000000 5.791905 2.501482 1.543652 2.916505 3.862740 0.000000 6.295866 2.509524 2.934043 1.540531 3.829662 2.521934 0.000000 6.661533 2.965023 2.550830 2.537518 4.382905 1.543692 1.544341 0.000000 2.893088 2.489865 3.837245 2.989684 1.532445 4.973102 4.333564 5.285723 0.000000 1.463769 2.531976 2.916750 3.850218 1.562331 4.348154 5.041468 5.291026 2.509699 0.000000 3.196760 3.727254 5.015070 3.946231 2.564912 6.226079 5.376293 6.403978 1.416144 3.394504 0.000000 3.784474 2.940440 4.316966 3.421805 2.565079 5.145655 4.397610 5.467056 1.419568 3.270990 2.435932 0.000000 4.239544 4.890085 6.266443 4.986649 3.868421 7.367788 6.280424 7.468809 2.461647 4.588364 1.415789 2.815515 0.000000 4.693903 4.314601 5.717184 4.576795 3.862190 6.475399 5.461060 6.677516 2.457805 4.492518 2.812273 1.408995 2.431581 0.000000 4.908639 5.152439 6.586347 5.274273 4.401201 7.499611 6.340112 7.611827 2.870546 5.063152 2.465908 2.466890 1.416608 1.421985 0.000000 6.254742 6.630142 8.073687 6.666804 5.920248 8.917996 7.624844 8.967690 4.389786 6.522862 3.864018 3.858101 2.560246 2.557405 1.519264 0.000000 3.915787 2.125993 1.103122 3.405009 2.733364 2.164718 3.924665 3.493868 4.073706 2.508170 5.276473 4.488207 6.512418 5.886526 6.794548 8.273953 0.000000 4.488751 2.163037 1.122819 2.754490 2.812211 2.186098 3.368927 2.843665 4.264777 3.263031 5.225071 5.021157 6.570261 6.402684 7.098287 8.607015 1.795211 0.000000 5.133122 2.156303 2.738160 1.122722 2.758213 3.335554 2.182995 2.818951 3.481601 4.152579 4.156539 4.236801 5.301489 5.357900 5.840237 7.238575 3.747291 2.563761 0.000000 5.021155 2.116065 3.397340 1.103865 2.614157 3.917560 2.181220 3.497124 2.535147 4.118944 3.321513 2.845022 4.155725 3.780031 4.371404 5.697385 4.224463 3.748396 1.791760 0.000000 2.737714 2.166067 2.888885 2.680529 1.121297 4.297073 4.159530 4.638752 2.163174 2.165154 2.644429 3.451662 4.053818 4.614139 4.881985 6.376398 3.252113 2.743823 2.508487 2.887313 0.000000 5.960900 2.768657 2.167283 3.331522 4.138948 1.107664 2.803837 2.178154 5.038012 4.501108 6.393104 4.911272 7.408526 6.171253 7.337994 8.689308 2.456270 3.092805 4.025667 4.150612 4.808840 0.000000 6.347024 3.448239 2.172899 3.915153 4.670016 1.107198 3.494432 2.196339 5.912624 4.929487 7.136640 6.156145 8.337216 7.509718 8.524701 9.961740 2.489927 2.480810 4.145704 4.960755 4.998204 1.787061 0.000000 7.124588 3.455893 3.931483 2.172621 4.619408 3.494066 1.107096 2.196951 4.965129 5.959036 5.819190 5.055523 6.621254 5.956307 6.703361 7.891298 4.969077 4.180094 2.484671 2.510790 4.788531 3.829078 4.355392 0.000000 6.474847 2.779440 3.350062 2.168649 4.109012 2.809258 1.107449 2.181737 4.379400 5.204521 5.530306 4.083914 6.276334 5.044649 6.090304 7.291271 4.154045 4.055945 3.093661 2.484500 4.682617 2.636880 3.833196 1.786721 0.000000 6.861450 3.394724 2.841058 2.825865 4.627963 2.181323 2.180568 1.109878 5.653207 5.572588 6.621557 6.073405 7.769152 7.301512 8.092483 9.478890 3.839367 2.678680 2.648248 3.832271 4.617542 3.093007 2.503791 2.500294 3.094427 0.000000 7.678424 3.960679 3.513155 3.504257 5.420057 2.192871 2.196209 1.106454 6.239286 6.276878 7.388511 6.258238 8.379501 7.397366 8.406539 9.697857 4.333649 3.856513 3.837691 4.348208 5.733134 2.501798 2.559273 2.566309 2.507385 1.781687 0.000000 2.029490 2.870759 2.690418 4.187003 2.214375 4.149375 5.275507 5.218370 3.476369 1.101045 4.296453 4.297216 5.571648 5.566613 6.132769 7.602825 2.109374 2.794341 4.308138 4.687561 2.469582 4.464513 4.503253 6.210652 5.572122 5.364486 6.201283 0.000000 2.139270 2.723155 3.093329 4.150683 2.191254 4.283282 5.121401 5.364528 2.816734 1.111301 3.909901 3.073581 4.907476 4.267270 5.078163 6.472810 2.497085 3.748640 4.696121 4.391983 3.086675 4.162366 4.884246 6.119529 5.058465 5.843417 6.237791 1.805061 0.000000 3.162027 4.045431 5.153034 4.212435 2.766402 6.469907 5.727226 6.625491 2.176265 3.538537 1.096752 3.431840 2.179501 3.908938 3.454391 4.738502 5.437064 5.128078 4.132540 3.743265 2.394040 6.804318 7.290481 6.119879 6.070245 6.665284 7.668968 4.238642 4.305474 0.000000 4.147663 2.623365 3.841885 3.272193 2.743635 4.447426 3.950114 4.886206 2.165274 3.306955 3.421975 1.095731 3.911026 2.186133 3.463410 4.742238 3.959237 4.726190 4.251511 2.943145 3.785144 4.038913 5.449910 4.742223 3.459436 5.636520 5.579115 4.220492 2.837883 4.327753 0.000000 4.862042 5.839019 7.177528 5.849895 4.740066 8.326300 7.176678 8.371166 3.449649 5.415254 2.176897 3.912345 1.096869 3.429234 2.176122 2.766860 7.436528 7.372404 6.022397 5.009057 4.734129 8.432266 9.274529 7.428869 7.245120 8.584161 9.301561 6.337219 5.834458 2.501503 5.007791 0.000000 5.560355 4.968585 6.311376 5.222001 4.735019 6.881219 5.863887 7.082847 3.447712 5.273943 3.909828 2.171548 3.427697 1.097580 2.179390 2.756611 6.443421 7.109295 6.114804 4.449751 5.578628 6.417400 7.918176 6.348988 5.258370 7.822017 7.677108 6.333670 4.857910 5.006486 2.515920 4.338940 0.000000 0.992944 4.017721 4.803833 5.022679 2.644095 6.212886 6.387359 6.964892 2.458605 2.011882 2.561893 3.236705 3.396475 3.926597 4.016275 5.307656 4.509332 5.076686 5.294336 4.868713 2.986556 6.289952 6.892114 7.159267 6.471863 7.237940 7.965711 2.862810 2.446743 2.735029 3.792911 4.026162 4.812595 0.000000 7.080023 6.919754 8.391301 6.771894 6.414648 9.078316 7.556324 8.979536 4.898234 7.176075 4.506669 4.218929 3.287491 2.886914 2.180392 1.106397 8.688234 8.960708 7.389835 5.742347 6.892326 8.810580 10.157053 7.709199 7.154028 9.527808 9.619710 8.248723 7.084533 5.404011 4.986297 3.526769 2.826572 6.172959 0.000000 6.444710 7.111421 8.500863 7.327523 6.392108 9.339665 8.249279 9.529069 4.900727 6.772303 4.517751 4.210475 3.301426 2.874411 2.180331 1.106333 8.575269 9.113251 7.977540 6.424609 6.957937 9.011962 10.358539 8.611872 7.822414 10.112801 10.235314 7.868335 6.581464 5.424277 4.980304 3.549964 2.803743 5.477291 1.778776 0.000000 6.571984 7.262407 8.699651 7.245229 6.412344 9.638371 8.305408 9.650811 4.907056 7.016967 4.080735 4.646915 2.667496 3.476327 2.180709 1.103513 8.918831 9.123443 7.680794 6.263726 6.706507 9.502560 10.667693 8.512445 8.081855 10.066661 10.433002 8.063891 7.104281 4.761603 5.620118 2.412010 3.827489 5.613982 1.784836 1.785007 0.000000 0.8875547 0.2979390 0.2473650 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8801 LenP2D= 28887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.55D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.808148895403 -674.906310702105 -0.098161806702 -675.115955151085 -0.209644448980 -675.121567002059 -0.005611850974 -675.125697110558 -0.004130108499 -675.126026727442 -0.000329616884 -675.126061261571 -0.000034534129 -675.126064909995 -0.000003648424 -675.125935860312 0.000129049683 -675.125936032088 -0.000000171776 -675.125936105708 -0.000000073621 -675.125936293114 -0.000000187406 -675.125936296022 -0.000000002907 -675.125936296148 -0.000000000126 -675.125936296221 -0.000000000073 -675.125936296199 0.000000000022 -675.125936296 16 6.720469642644e+02 -3.814646333564e+03 1.345326841694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16216734e-01 8.73755361e-01 -1.60435491e-02 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 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 1 1 0.007233229 -0.022178312 -0.009953255 0.000002307 -0.000293444 -0.015126842 0.002723315 -0.002597333 0.014914825 0.004839846 0.001884047 0.012951386 -0.010592082 0.003462441 0.012009531 -0.004490824 -0.003894805 0.001694509 0.002516315 0.005035476 0.000042631 -0.005232007 0.003994034 0.001849011 -0.010900906 -0.005292159 -0.007204159 -0.008345365 -0.002841581 -0.002651178 -0.001342440 -0.003951269 -0.005469589 -0.005670233 -0.001052775 0.008923734 0.003740184 0.000318438 -0.002877783 -0.000832504 0.000797639 0.003017869 0.007161151 0.002348011 -0.001429144 0.010912026 0.004825544 0.001132820 -0.002114993 0.007110968 -0.002894554 0.001657492 0.001628755 -0.005489848 -0.002003710 -0.002523197 -0.005111946 -0.004771479 -0.003158218 -0.001612061 0.000231685 0.000272222 0.003580848 0.001795783 -0.000106970 -0.001083482 -0.001466714 -0.001256252 -0.001374321 0.000447603 0.001472036 -0.001752169 0.000480698 -0.001819142 -0.000617852 0.000884498 -0.001047265 -0.002467842 -0.000959705 0.000689199 0.000651388 0.004166671 0.004446598 0.002058731 -0.002985007 0.006715773 0.003864847 -0.003055991 -0.001780433 -0.003717113 -0.002612964 -0.000081673 0.001317324 0.004500167 0.000600675 -0.003557577 0.002213472 0.002518623 0.004882095 0.007901801 0.003549484 -0.000327442 0.000373467 0.004380474 0.002032945 0.002540006 -0.001215095 0.003893182 0.001055209 -0.000960512 -0.004099516 0.022178312 0.005141757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -675.133833940470 -675.133864287653 -0.000030347183 -675.133863913516 0.000000374137 -675.133864490237 -0.000000576721 -675.133864502625 -0.000000012388 -675.133864508136 -0.000000005512 -675.133864508405 -0.000000000269 -675.133864508382 0.000000000023 -675.133864508391 -0.000000000009 -675.133864508 9 6.715753722306e+02 -3.800675080875e+03 1.338565695703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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|36 H 1S|2S|37 H 1S|2S 1.13236 0.85947 0.94709 0.90591 0.96912 1.16848 1.29880 0.20105 0.44141 0.51003 1.15943 0.83080 0.82675 0.80493 0.91317 0.91151 1.17525 0.08359 0.07035 0.35054 1.17433 0.81420 0.73034 0.63651 0.80712 0.89976 0.92288 0.04534 0.13935 0.19744 1.17433 0.81418 0.73046 0.63730 0.93921 0.81584 0.87459 0.15273 0.06317 0.15980 1.17437 0.81395 0.72819 0.61954 0.83170 0.85218 0.90925 0.03074 0.00426 0.18722 1.17429 0.81422 0.72323 0.62793 0.89545 0.86669 0.89723 0.13822 0.08778 0.17469 1.17429 0.81422 0.72356 0.62487 0.86035 0.88790 0.91236 0.06713 0.14859 0.19162 1.17430 0.81428 0.72404 0.61365 0.87723 0.87314 0.90422 0.13142 0.10980 0.17803 1.17440 0.81392 0.75012 0.44641 0.89106 0.79734 0.89592 -0.11620 0.18968 -0.22228 1.17442 0.81413 0.74027 0.64232 0.81378 0.84552 0.92016 0.13984 0.12143 0.18978 1.17439 0.81401 0.74975 0.55947 0.90678 0.79359 0.91271 0.08954 0.24457 0.21546 1.17438 0.81397 0.75088 0.55261 0.92502 0.78332 0.90495 0.10429 0.19788 0.16914 1.17440 0.81404 0.75109 0.55087 0.91425 0.79308 0.90107 0.18090 0.21437 0.12241 1.17439 0.81402 0.74905 0.56770 0.90606 0.79867 0.90738 0.03467 0.24197 0.16714 1.17444 0.81405 0.75805 0.39796 0.88976 0.78321 0.89383 -0.12007 0.13928 -0.16315 1.17420 0.81432 0.72330 0.73124 0.87938 0.91914 0.93205 0.16405 0.22069 0.24928 0.52024 0.26004 0.51052 0.31825 0.51059 0.31363 0.51669 0.24677 0.51176 0.28394 0.51212 0.28612 0.51385 0.29312 0.51380 0.29286 0.51217 0.28265 0.51308 0.29674 0.51564 0.26985 0.51899 0.25159 0.51353 0.28657 0.51533 0.22878 0.51178 0.21735 0.51644 0.25280 0.51604 0.25614 0.48396 0.16610 0.50773 0.26113 0.50778 0.26169 0.51126 0.26424 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 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 H H -0.433718 -0.126312 -0.367267 -0.361616 -0.151402 -0.399738 -0.404897 -0.400130 0.379635 -0.401646 -0.460276 -0.376454 -0.416485 -0.361050 0.432635 -0.807633 0.219718 0.171226 0.175780 0.236539 0.204301 0.201763 0.193031 0.193341 0.205175 0.190181 0.214512 0.229423 0.199897 0.255894 0.270872 0.230758 0.227821 0.349944 0.231142 0.230536 0.224499 0.00000 1.27669499e-02 8.95829214e-01 1.19623608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0325 2.2770 0.3041 2.2974 -84.9377 -108.7926 -94.8927 3.4793 0.6601 -0.5760 11.2700 -12.5849 1.3150 3.4793 0.6601 -0.5760 43.9864 44.3463 4.6388 -5.5562 1.6480 -0.1002 12.4035 -0.1371 13.7754 5.2220 -4299.3255 -1496.5867 -440.6099 85.9813 -3.3852 67.8361 -99.3739 12.9452 -50.7480 -940.0978 -798.5325 -297.7820 -2.9795 14.8274 14.4134 0 -675.1338645 4.273E-9 1.875E-5 8.378958,-9.3566017,0.9776437,2.5867777,0.4907539,-0.4282376 C01 [X(C14H21N1O1)] 0.0127669 0.8958292 0.1196236 @ -0.000031331 0.000011529 0.000005338 0.000023853 0.000008266 -0.000047850 0.000072074 0.000025378 0.000012458 0.000014479 -0.000059152 0.000031410 -0.000056241 0.000077124 0.000032783 -0.000031065 -0.000007373 0.000010303 -0.000003871 0.000011986 0.000006323 -0.000010281 -0.000001703 0.000015074 -0.000017042 -0.000014435 -0.000029304 0.000054084 -0.000033132 -0.000010225 0.000001055 0.000017669 0.000002089 0.000000078 -0.000000213 -0.000005127 -0.000009016 0.000023734 -0.000009864 -0.000011183 -0.000012899 0.000017406 0.000009065 -0.000003250 -0.000016174 0.000008518 -0.000004509 0.000001582 -0.000015710 0.000003196 0.000002516 -0.000010321 -0.000011869 -0.000001146 -0.000009474 0.000002649 -0.000000969 -0.000005536 0.000003598 -0.000002934 0.000010750 -0.000014207 -0.000023048 0.000009906 -0.000002437 0.000006842 0.000008892 -0.000002051 0.000003475 -0.000003415 -0.000007617 0.000004482 -0.000001322 -0.000004686 0.000005742 -0.000004086 -0.000008414 0.000005392 0.000000206 -0.000004863 0.000003754 0.000024334 -0.000010525 0.000004163 -0.000008257 -0.000016950 0.000008391 -0.000005614 -0.000002443 0.000001516 0.000007813 -0.000000645 0.000007640 -0.000000834 0.000002255 -0.000004640 0.000004991 -0.000000528 -0.000002875 -0.000006491 0.000008350 -0.000006759 0.000000483 0.000012589 -0.000022740 -0.000010149 0.000020065 -0.000002121 0.000000658 -0.000004489 -0.000002903 198.15589999999992 AuxInfo=1/0/N:16,8,6,7,13,14,11,12,3,4,10,15,9,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:37ONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s1s5;s9;s9;s11;s12;s13s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000202140 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,8,6,7,13,14,11,12,3,4,10,15,9,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:37ONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s1s5;s9;s9;s11;s12;s13s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20620.inp" -scrdir="/scratch/" chk=000202140-Freq.chk nprocshared=4 mem=3GB #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 000202140 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 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 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 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 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 (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| 0.000267 0.000072 0.089792 0.027989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.233121e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.4001680992 202 468 202 60 60 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 37 37 37 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 0 198.15589999999992 AuxInfo=1/0/N:16,8,6,7,13,14,11,12,3,4,10,15,9,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:37ONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s1s5;s9;s9;s11;s12;s13s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.823925 0.000000 4.320773 1.488840 0.000000 4.959084 1.491214 2.450218 0.000000 2.507169 1.493560 2.506924 2.453092 0.000000 5.791905 2.501482 1.543653 2.916504 3.862739 0.000000 6.295866 2.509524 2.934043 1.540530 3.829662 2.521934 0.000000 6.661533 2.965023 2.550831 2.537517 4.382905 1.543692 1.544341 0.000000 2.893088 2.489866 3.837245 2.989685 1.532445 4.973102 4.333565 5.285724 0.000000 1.463768 2.531976 2.916749 3.850219 1.562330 4.348154 5.041468 5.291026 2.509698 0.000000 3.196761 3.727254 5.015069 3.946231 2.564912 6.226079 5.376293 6.403977 1.416143 3.394504 0.000000 3.784475 2.940440 4.316966 3.421805 2.565079 5.145654 4.397609 5.467056 1.419569 3.270990 2.435932 0.000000 4.239545 4.890085 6.266443 4.986649 3.868421 7.367788 6.280424 7.468809 2.461647 4.588365 1.415790 2.815516 0.000000 4.693903 4.314601 5.717183 4.576795 3.862189 6.475398 5.461060 6.677515 2.457805 4.492518 2.812272 1.408994 2.431581 0.000000 4.908640 5.152439 6.586346 5.274273 4.401201 7.499611 6.340112 7.611826 2.870546 5.063152 2.465908 2.466890 1.416608 1.421985 0.000000 6.254742 6.630142 8.073687 6.666804 5.920248 8.917995 7.624845 8.967690 4.389786 6.522862 3.864018 3.858101 2.560246 2.557405 1.519264 0.000000 3.915786 2.125992 1.103121 3.405009 2.733363 2.164718 3.924664 3.493869 4.073706 2.508170 5.276472 4.488206 6.512417 5.886526 6.794547 8.273952 0.000000 4.488752 2.163036 1.122819 2.754490 2.812211 2.186098 3.368927 2.843665 4.264777 3.263031 5.225070 5.021157 6.570261 6.402683 7.098287 8.607015 1.795211 0.000000 5.133123 2.156304 2.738161 1.122723 2.758214 3.335554 2.182995 2.818951 3.481602 4.152579 4.156539 4.236802 5.301489 5.357900 5.840237 7.238575 3.747290 2.563760 0.000000 5.021155 2.116065 3.397340 1.103865 2.614157 3.917561 2.181221 3.497124 2.535148 4.118945 3.321512 2.845022 4.155725 3.780031 4.371403 5.697385 4.224463 3.748396 1.791761 0.000000 2.737714 2.166066 2.888885 2.680529 1.121297 4.297073 4.159530 4.638752 2.163174 2.165154 2.644428 3.451661 4.053818 4.614138 4.881984 6.376398 3.252112 2.743823 2.508487 2.887312 0.000000 5.960899 2.768657 2.167283 3.331522 4.138948 1.107664 2.803837 2.178155 5.038012 4.501108 6.393103 4.911271 7.408526 6.171252 7.337993 8.689307 2.456270 3.092805 4.025667 4.150613 4.808840 0.000000 6.347024 3.448239 2.172899 3.915152 4.670016 1.107198 3.494431 2.196339 5.912625 4.929487 7.136639 6.156144 8.337216 7.509717 8.524701 9.961740 2.489928 2.480810 4.145704 4.960756 4.998204 1.787061 0.000000 7.124588 3.455893 3.931483 2.172621 4.619408 3.494066 1.107096 2.196951 4.965129 5.959036 5.819190 5.055523 6.621253 5.956306 6.703361 7.891298 4.969076 4.180094 2.484670 2.510790 4.788530 3.829078 4.355392 0.000000 6.474847 2.779440 3.350062 2.168648 4.109012 2.809258 1.107449 2.181737 4.379401 5.204521 5.530306 4.083914 6.276334 5.044649 6.090304 7.291271 4.154044 4.055944 3.093661 2.484501 4.682617 2.636880 3.833195 1.786721 0.000000 6.861450 3.394724 2.841058 2.825865 4.627963 2.181324 2.180568 1.109878 5.653208 5.572588 6.621557 6.073405 7.769153 7.301512 8.092483 9.478890 3.839366 2.678679 2.648248 3.832272 4.617542 3.093008 2.503791 2.500295 3.094427 0.000000 7.678424 3.960679 3.513155 3.504256 5.420057 2.192871 2.196208 1.106453 6.239286 6.276877 7.388510 6.258237 8.379500 7.397366 8.406539 9.697857 4.333649 3.856512 3.837691 4.348208 5.733133 2.501798 2.559272 2.566309 2.507385 1.781686 0.000000 2.029490 2.870758 2.690417 4.187002 2.214375 4.149375 5.275507 5.218370 3.476369 1.101045 4.296452 4.297216 5.571648 5.566612 6.132768 7.602824 2.109373 2.794342 4.308138 4.687560 2.469582 4.464512 4.503254 6.210651 5.572122 5.364486 6.201282 0.000000 2.139269 2.723155 3.093328 4.150683 2.191254 4.283282 5.121401 5.364528 2.816734 1.111301 3.909901 3.073581 4.907476 4.267270 5.078162 6.472810 2.497084 3.748640 4.696121 4.391983 3.086675 4.162365 4.884246 6.119529 5.058465 5.843416 6.237791 1.805061 0.000000 3.162027 4.045431 5.153034 4.212436 2.766403 6.469907 5.727226 6.625492 2.176265 3.538537 1.096752 3.431841 2.179501 3.908938 3.454391 4.738502 5.437064 5.128078 4.132541 3.743266 2.394040 6.804318 7.290481 6.119879 6.070245 6.665284 7.668968 4.238642 4.305474 0.000000 4.147663 2.623365 3.841885 3.272193 2.743634 4.447426 3.950113 4.886206 2.165275 3.306955 3.421975 1.095731 3.911026 2.186133 3.463410 4.742238 3.959237 4.726190 4.251511 2.943146 3.785143 4.038912 5.449910 4.742223 3.459436 5.636520 5.579114 4.220492 2.837884 4.327753 0.000000 4.862042 5.839020 7.177527 5.849896 4.740066 8.326301 7.176679 8.371167 3.449649 5.415254 2.176898 3.912346 1.096869 3.429234 2.176122 2.766859 7.436528 7.372404 6.022398 5.009057 4.734129 8.432266 9.274529 7.428869 7.245120 8.584162 9.301561 6.337218 5.834458 2.501503 5.007792 0.000000 5.560355 4.968586 6.311375 5.222002 4.735019 6.881219 5.863887 7.082848 3.447712 5.273943 3.909827 2.171548 3.427697 1.097580 2.179389 2.756611 6.443421 7.109295 6.114805 4.449751 5.578627 6.417400 7.918176 6.348988 5.258371 7.822018 7.677108 6.333669 4.857910 5.006486 2.515920 4.338940 0.000000 0.992944 4.017721 4.803832 5.022679 2.644094 6.212885 6.387358 6.964892 2.458605 2.011882 2.561894 3.236705 3.396476 3.926597 4.016275 5.307656 4.509331 5.076686 5.294336 4.868713 2.986556 6.289951 6.892114 7.159267 6.471862 7.237940 7.965710 2.862809 2.446743 2.735029 3.792911 4.026162 4.812594 0.000000 7.080023 6.919755 8.391301 6.771895 6.414648 9.078316 7.556324 8.979536 4.898234 7.176075 4.506670 4.218930 3.287492 2.886914 2.180392 1.106398 8.688234 8.960708 7.389837 5.742348 6.892326 8.810580 10.157053 7.709199 7.154029 9.527809 9.619711 8.248724 7.084533 5.404012 4.986298 3.526770 2.826573 6.172960 0.000000 6.444710 7.111421 8.500862 7.327523 6.392108 9.339665 8.249279 9.529069 4.900727 6.772303 4.517751 4.210475 3.301426 2.874411 2.180332 1.106333 8.575268 9.113251 7.977540 6.424609 6.957937 9.011962 10.358539 8.611871 7.822414 10.112801 10.235313 7.868334 6.581464 5.424277 4.980304 3.549964 2.803743 5.477291 1.778776 0.000000 6.571985 7.262408 8.699651 7.245230 6.412344 9.638371 8.305408 9.650812 4.907056 7.016967 4.080736 4.646916 2.667496 3.476328 2.180710 1.103514 8.918830 9.123443 7.680795 6.263727 6.706507 9.502560 10.667694 8.512445 8.081856 10.066662 10.433002 8.063891 7.104281 4.761603 5.620118 2.412011 3.827489 5.613983 1.784837 1.785008 0.000000 C14H21NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,8,6,7,13,14,11,12,3,4,10,15,9,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:37ONCCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s5;s1s5;s9;s9;s11;s12;s13s14;s15;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8875547 0.2979390 0.2473650 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= 9591 NPrTT= 47985 LenC2= 8801 LenP2D= 28887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.55D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.833509841476 -674.924939275564 -0.091429434087 -675.122456110844 -0.197516835281 -675.128587171357 -0.006131060513 -675.133611669456 -0.005024498099 -675.133961265854 -0.000349596398 -675.134000113512 -0.000038847658 -675.134004715283 -0.000004601771 -675.133760134014 0.000244581269 -675.133760416886 -0.000000282872 -675.133760460512 -0.000000043626 -675.133760702943 -0.000000242431 -675.133760708794 -0.000000005850 -675.133760708990 -0.000000000196 -675.133760709047 -0.000000000057 -675.133760709047 0.000000000000 -675.133760709 16 6.715758752979e+02 -3.800675697539e+03 1.338565893432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390149. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 2.53D+02 6.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 5.60D+01 1.42D+00. 111 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.76D-01 5.63D-02. 111 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 2.52D-05 4.86D-04. 54 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 3.29D-09 4.19D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 2.00D-13 3.10D-08. 1 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 2.85D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.139 -14.840 140.419 5.507 11.676 131.087 308.473 -33.259 231.477 15.374 43.195 258.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2388.800S Wed Nov 8 02:50:57 2017 -18.74922 -13.98821 -9.93749 -9.93034 -9.91686 -9.91473 -9.91049 -9.90968 -9.90502 -9.90446 -9.90312 -9.90061 -9.89366 -9.88916 -9.88861 -9.88722 -0.91829 -0.84038 -0.77887 -0.72691 -0.70075 -0.67624 -0.67271 -0.65752 -0.61602 -0.57974 -0.55506 -0.55032 -0.53772 -0.50900 -0.48704 -0.45083 -0.44828 -0.43755 -0.41358 -0.40397 -0.39645 -0.39364 -0.38322 -0.37471 -0.37155 -0.37068 -0.36903 -0.35617 -0.34389 -0.33587 -0.33378 -0.32371 -0.30820 -0.29926 -0.29855 -0.29307 -0.27886 -0.27814 -0.26752 -0.26078 -0.22648 -0.21633 -0.20813 -0.16592 -0.04009 -0.03748 0.05739 0.08190 0.08865 0.09365 0.09428 0.10337 0.10493 0.10891 0.10948 0.12130 0.13171 0.13481 0.14011 0.14743 0.14995 0.15281 0.15926 0.16472 0.16780 0.17158 0.17391 0.17779 0.18023 0.18929 0.19675 0.19990 0.20267 0.20538 0.21183 0.21816 0.22676 0.22687 0.23690 0.24956 0.25344 0.25803 0.26993 0.27476 0.29251 0.29607 0.30002 0.30590 0.33053 0.33503 0.33760 0.34289 0.35132 0.35359 0.36065 0.36147 0.36640 0.37750 0.38610 0.38947 0.40006 0.41198 0.41679 0.42325 0.42815 0.43428 0.44114 0.45013 0.46054 0.47049 0.47855 0.48685 0.49852 0.50773 0.52546 0.53320 0.56220 0.56708 0.57955 0.58657 0.62654 0.63867 0.64775 0.65635 0.69790 0.74133 0.75740 0.76894 0.78564 0.81427 0.84082 0.85727 0.86599 0.88320 0.89561 0.91787 0.93865 0.94972 0.95823 0.96266 0.98121 0.99396 1.00778 1.02758 1.03801 1.05890 1.06367 1.07339 1.10484 1.10699 1.11143 1.12430 1.12823 1.14013 1.15018 1.17132 1.17582 1.19655 1.21058 1.22113 1.26045 1.27212 1.29441 1.35592 1.38181 1.40926 1.48279 1.49255 1.62824 1.71108 22.34021 22.49200 22.53526 22.57432 22.58307 22.59422 22.61322 22.62257 22.66436 22.67534 22.67935 22.68464 22.72607 22.79166 31.57633 41.51442 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 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 H H -0.433784 -0.126294 -0.366838 -0.361807 -0.150942 -0.400147 -0.404664 -0.400112 0.379663 -0.401558 -0.460553 -0.376396 -0.416404 -0.361160 0.432722 -0.807560 0.219629 0.171080 0.175824 0.236535 0.204138 0.201860 0.193091 0.193289 0.205109 0.190206 0.214509 0.229359 0.199829 0.255929 0.270827 0.230741 0.227850 0.349915 0.231115 0.230519 0.224475 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 -0.083869 -0.126294 0.023872 0.050552 0.053197 -0.005195 -0.006266 0.004603 0.379663 0.027630 -0.204624 -0.105568 -0.185662 -0.133309 0.432722 -0.121450 0.00000 -1.35896214e-02 -9.03838009e-01 1.46104370e-02 2.04138645e+02 -1.48398152e+01 1.40418748e+02 5.50725477e+00 1.16758132e+01 1.31086996e+02 -17.3885 -0.0003 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