Gaussian 09 GINC-KIMIK2025 CBGUSER 000274002 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:9,16,19,14,15,17,18,23,10,11,12,13,22,24,6,21,4,5,8,20,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:42ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s6;s7;s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s1;s3s20;s20;s22;s1s23;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6096.inp" -scrdir="/scratch/" chk=000274002.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 000274002 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 16 14 14 12 12 12 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 15.9949146 14.0030740 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 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 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 22 23 23 24 20 24 3 7 21 5 6 9 10 11 7 25 8 12 13 26 27 28 14 29 15 30 17 31 18 32 16 33 16 34 35 19 36 19 37 38 21 22 39 23 40 24 41 42 1.407 1.3954 1.345 1.3028 1.3032 1.4862 1.3439 1.4905 1.4028 1.4033 1.4753 1.0919 1.4902 1.4035 1.4035 1.1059 1.0972 1.1 1.3976 1.0891 1.3971 1.0894 1.3971 1.0884 1.3975 1.0908 1.3985 1.0888 1.399 1.0889 1.0884 1.399 1.0887 1.3983 1.089 1.0885 1.4546 1.3783 1.1034 1.4386 1.0723 1.3718 1.0728 1.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 3 2 5 5 6 4 4 10 4 4 7 2 2 6 7 7 12 4 4 4 26 26 27 5 5 14 5 5 15 8 8 17 8 8 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 1 21 3 3 20 20 20 23 22 22 24 1 1 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 24 7 21 6 9 9 10 11 11 7 25 25 6 8 8 12 13 13 26 27 28 27 28 28 14 29 29 15 30 30 17 31 31 18 32 32 16 33 33 16 34 34 15 35 35 19 36 36 19 37 37 18 38 38 21 22 22 20 39 39 23 40 40 24 41 41 23 42 42 105.6191 125.5257 122.2348 120.1924 115.8081 123.9988 120.1559 119.9048 119.939 124.4027 121.2391 114.355 126.752 116.7869 116.4498 120.1435 119.8431 120.0123 110.7719 112.908 112.0579 107.3629 105.8719 107.4974 119.8881 119.9196 120.1917 119.875 119.9058 120.2188 119.786 120.2919 119.9214 119.8347 119.8614 120.301 120.1652 119.8422 119.9926 120.1792 119.8464 119.9744 119.9526 120.0361 120.0112 120.2266 119.8191 119.9543 120.1728 119.789 120.0378 119.9657 120.0022 120.0318 117.8529 110.058 132.0873 120.0079 126.097 113.8938 106.8027 127.8341 125.3626 106.754 125.254 127.9919 110.766 113.0775 136.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 20 20 7 3 3 2 2 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 11 11 4 4 10 10 4 4 25 25 2 2 6 6 7 7 13 13 7 7 12 12 5 5 29 29 5 5 30 30 8 8 31 31 8 8 32 32 10 10 33 33 11 11 34 34 12 12 36 36 13 13 37 37 1 1 22 22 1 1 21 21 20 20 40 40 22 22 41 41 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 20 20 24 24 3 7 7 21 21 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 22 23 42 21 6 8 20 39 10 11 10 11 7 25 7 25 26 27 28 26 27 28 14 29 14 29 15 30 15 30 2 8 2 8 12 13 12 13 17 31 17 31 18 32 18 32 16 33 16 33 16 34 16 34 19 36 19 36 19 37 19 37 15 35 15 35 14 35 14 35 18 38 18 38 17 38 17 38 3 39 3 39 23 40 23 40 24 41 24 41 1 42 1 42 179.6931 0.1219 -0.0661 179.7891 102.4683 -11.3046 169.9659 171.0145 -8.5442 -64.3096 115.901 115.9997 -63.7897 -179.8014 0.8899 -0.1373 -179.4459 102.4158 -18.034 -139.5956 -77.2617 162.2884 40.7269 -179.7366 -0.0243 0.0528 179.7651 -179.9847 -0.2103 0.2254 179.9998 66.9278 -114.339 -113.7211 65.0121 129.1312 -51.2508 -49.7318 129.8862 179.2621 -1.0534 -0.3553 179.3292 -179.1111 1.5056 0.5075 -178.8759 -0.2414 179.7892 -179.9528 0.0778 -0.3162 179.7341 179.9101 -0.0397 -0.0404 179.8731 -179.7261 0.1874 -0.2645 179.9692 179.1162 -0.6502 0.1514 -179.8732 -179.8792 0.0961 0.1284 -179.8469 -179.9219 0.1028 0.2837 -179.889 -179.6296 0.1977 -0.1305 -179.9577 179.6353 -0.1919 7.7576 -172.6324 -172.7851 6.8249 -0.1294 -179.8696 -179.6186 0.6412 0.0856 -179.8303 179.8341 -0.0818 -0.0109 -179.8186 179.9019 0.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13665 LenP2D= 42363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.13D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00347 0.00529 0.01235 0.01337 0.01683 0.01698 0.01795 0.01872 0.01915 0.01931 0.02019 0.02052 0.02061 0.02079 0.02087 0.02088 0.02099 0.02103 0.02104 0.02107 0.02110 0.02111 0.02115 0.02117 0.02118 0.02119 0.02150 0.02196 0.02207 0.02308 0.02363 0.03327 0.03403 0.04165 0.05094 0.05497 0.07034 0.07319 0.13381 0.15168 0.15759 0.15976 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16002 0.16006 0.16019 0.16027 0.16049 0.16103 0.16242 0.21513 0.21987 0.22000 0.22014 0.22030 0.22210 0.22269 0.23206 0.23545 0.24025 0.24493 0.24915 0.24924 0.25011 0.25201 0.26049 0.26766 0.28733 0.32630 0.33197 0.33332 0.33518 0.33673 0.33980 0.34543 0.34647 0.34772 0.34904 0.34907 0.34934 0.34946 0.34956 0.34974 0.34993 0.35037 0.35566 0.36435 0.36903 0.37053 0.37697 0.37775 0.38445 0.41614 0.41657 0.41920 0.41985 0.42559 0.43888 0.45272 0.45410 0.45498 0.45681 0.45855 0.46098 0.46583 0.47206 0.47765 0.50025 0.51317 0.55963 0.62026 0.66370 0.76439 RFO step: Lambda=-2.98133896D-08. 1 2 0.00084234 0.00000036 0.00000021 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.67380 2.65419 2.57422 2.51728 2.49119 2.82547 2.59732 2.86614 2.69332 2.69064 2.80706 2.07648 2.82011 2.68674 2.69018 2.09421 2.08612 2.08229 2.66412 2.07087 2.66724 2.06923 2.66887 2.07049 2.66095 2.06812 2.67441 2.07103 2.67118 2.07096 2.07045 2.67050 2.07083 2.67780 2.07096 2.07079 2.72921 2.64096 2.08459 2.72550 2.05697 2.62064 2.05597 2.05309 1.85955 2.14978 2.10251 2.10132 2.05595 2.12592 2.13195 2.09608 2.05515 2.21533 2.07494 1.99292 2.18717 2.02431 2.06914 2.10031 2.11236 2.07048 1.93883 1.94087 1.93798 1.90012 1.84488 1.89812 2.11442 2.08931 2.07899 2.11470 2.08490 2.08334 2.10629 2.08529 2.09132 2.10516 2.06651 2.11150 2.10027 2.08894 2.09389 2.09992 2.08865 2.09462 2.08170 2.10018 2.10127 2.09800 2.09062 2.09453 2.10019 2.09052 2.09245 2.08621 2.09856 2.09842 2.09395 1.90306 2.28613 2.13399 2.13070 2.01846 1.87423 2.19433 2.21462 1.86331 2.21641 2.20347 1.92462 2.01623 2.34234 3.13692 0.00455 -0.00319 3.13808 1.96480 -0.12583 3.09426 3.03466 -0.11645 -0.47969 2.66715 2.66116 -0.47519 -3.10294 0.03474 0.03943 -3.10607 1.53744 -0.58182 -2.69794 -1.60491 2.55901 0.44289 3.12826 -0.04622 -0.01846 3.09024 -3.12298 -0.00546 0.02363 3.14115 0.94943 -2.27251 -2.18841 0.87284 -2.91166 0.22259 0.30285 -2.84609 3.13776 0.02233 0.00334 -3.11210 -3.13133 0.00618 0.00304 3.14055 0.00354 3.13126 -3.10536 0.02236 -0.01392 3.12753 -3.13146 0.00999 -0.00445 -3.13713 3.11090 -0.02179 -0.00833 3.14028 3.13745 0.00287 0.00681 3.13863 -3.12087 0.01094 -0.00169 -3.13350 3.14005 0.00824 -0.00082 -3.14152 3.13184 -0.00886 0.00718 -3.13530 -3.14144 -0.00074 0.03016 -3.10249 -3.12298 0.02756 -0.00418 -3.14132 -3.13519 0.01085 0.00217 -3.13900 3.13925 -0.00193 0.00066 -3.14052 -3.14135 0.00066 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00004 0.00010 0.00004 0.00006 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00006 -0.00005 0.00001 0.00004 0.00004 0.00000 0.00015 -0.00002 -0.00001 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00004 0.00005 0.00008 -0.00012 0.00001 0.00005 -0.00006 -0.00012 0.00023 -0.00012 -0.00007 0.00009 -0.00003 -0.00006 0.00005 0.00001 -0.00007 0.00001 -0.00007 0.00009 0.00007 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00001 -0.00018 0.00017 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00000 0.00004 -0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00003 0.00008 -0.00007 -0.00007 0.00057 -0.00016 0.00017 0.00011 -0.00011 0.00067 0.00064 0.00070 0.00067 -0.00014 -0.00014 -0.00017 -0.00017 0.00006 -0.00001 0.00005 0.00008 0.00002 0.00008 0.00007 0.00011 0.00010 0.00014 -0.00005 -0.00010 -0.00008 -0.00013 0.00065 0.00032 0.00065 0.00032 0.00049 0.00044 0.00079 0.00075 -0.00010 0.00001 -0.00006 0.00005 0.00013 0.00006 0.00008 0.00001 -0.00003 -0.00004 -0.00007 -0.00008 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00007 -0.00013 -0.00004 -0.00004 -0.00003 0.00004 0.00004 -0.00005 -0.00006 -0.00005 -0.00005 0.00007 0.00007 0.00009 0.00009 0.00006 0.00007 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00021 0.00000 -0.00028 -0.00006 -0.00006 0.00001 0.00000 0.00007 0.00001 0.00001 -0.00006 -0.00006 0.00004 0.00003 0.00004 0.00003 2.67379 2.65422 2.57425 2.51727 2.49112 2.82542 2.59733 2.86619 2.69336 2.69064 2.80722 2.07645 2.82010 2.68680 2.69017 2.09418 2.08611 2.08227 2.66408 2.07086 2.66722 2.06922 2.66881 2.07048 2.66095 2.06811 2.67441 2.07102 2.67115 2.07096 2.07045 2.67050 2.07083 2.67777 2.07096 2.07080 2.72921 2.64093 2.08460 2.72550 2.05696 2.62062 2.05596 2.05307 1.85952 2.14974 2.10256 2.10137 2.05602 2.12579 2.13196 2.09613 2.05509 2.21521 2.07517 1.99280 2.18709 2.02439 2.06911 2.10026 2.11241 2.07049 1.93875 1.94088 1.93791 1.90021 1.84495 1.89810 2.11445 2.08931 2.07896 2.11473 2.08490 2.08330 2.10629 2.08511 2.09149 2.10514 2.06653 2.11150 2.10027 2.08895 2.09388 2.09992 2.08864 2.09463 2.08169 2.10017 2.10129 2.09798 2.09067 2.09450 2.10019 2.09056 2.09241 2.08625 2.09854 2.09840 2.09392 1.90309 2.28613 2.13401 2.13072 2.01842 1.87422 2.19439 2.21457 1.86332 2.21635 2.20352 1.92462 2.01621 2.34235 3.13695 0.00463 -0.00326 3.13801 1.96537 -0.12599 3.09443 3.03477 -0.11657 -0.47902 2.66779 2.66186 -0.47453 -3.10308 0.03460 0.03926 -3.10624 1.53750 -0.58183 -2.69789 -1.60482 2.55903 0.44297 3.12833 -0.04611 -0.01836 3.09038 -3.12303 -0.00555 0.02355 3.14103 0.95008 -2.27219 -2.18776 0.87316 -2.91117 0.22303 0.30365 -2.84534 3.13766 0.02233 0.00328 -3.11204 -3.13121 0.00624 0.00312 3.14056 0.00350 3.13122 -3.10543 0.02228 -0.01393 3.12751 -3.13142 0.01001 -0.00446 -3.13706 3.11077 -0.02183 -0.00837 3.14025 3.13748 0.00292 0.00676 3.13857 -3.12092 0.01090 -0.00161 -3.13342 3.14014 0.00833 -0.00076 -3.14146 3.13181 -0.00888 0.00715 -3.13534 -3.14148 -0.00078 0.02994 -3.10249 -3.12326 0.02750 -0.00424 -3.14131 -3.13519 0.01092 0.00219 -3.13900 3.13919 -0.00199 0.00070 -3.14050 -3.14131 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.003421 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.834657e-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 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 22 23 23 24 20 24 3 7 21 5 6 9 10 11 7 25 8 12 13 26 27 28 14 29 15 30 17 31 18 32 16 33 16 34 35 19 36 19 37 38 21 22 39 23 40 24 41 42 1.4149 1.4045 1.3622 1.3321 1.3183 1.4952 1.3744 1.5167 1.4252 1.4238 1.4854 1.0988 1.4923 1.4218 1.4236 1.1082 1.1039 1.1019 1.4098 1.0959 1.4114 1.095 1.4123 1.0957 1.4081 1.0944 1.4152 1.0959 1.4135 1.0959 1.0956 1.4132 1.0958 1.417 1.0959 1.0958 1.4442 1.3975 1.1031 1.4423 1.0885 1.3868 1.088 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 3 2 5 5 6 4 4 10 4 4 7 2 2 6 7 7 12 4 4 4 26 26 27 5 5 14 5 5 15 8 8 17 8 8 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 1 21 3 3 20 20 20 23 22 22 24 1 1 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 24 7 21 6 9 9 10 11 11 7 25 25 6 8 8 12 13 13 26 27 28 27 28 28 14 29 29 15 30 30 17 31 31 18 32 32 16 33 33 16 34 34 15 35 35 19 36 36 19 37 37 18 38 38 21 22 22 20 39 39 23 40 40 24 41 41 23 42 42 106.5444 123.1734 120.465 120.3967 117.7972 121.8061 122.1517 120.0965 117.7512 126.9288 118.8851 114.1857 125.3154 115.9841 118.553 120.3391 121.0296 118.63 111.0867 111.2038 111.038 108.8691 105.7037 108.754 121.1476 119.7088 119.1172 121.1632 119.4559 119.3666 120.6813 119.4781 119.8238 120.617 118.4025 120.9801 120.3366 119.6877 119.971 120.3163 119.6706 120.0131 119.2725 120.3313 120.3938 120.2066 119.7835 120.0079 120.3322 119.7779 119.8887 119.5311 120.2384 120.2305 119.9742 109.0373 130.9858 122.2688 122.0801 115.649 107.3852 125.7257 126.8885 106.76 126.9907 126.2493 110.2724 115.5213 134.2064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 20 20 7 3 3 2 2 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 11 11 4 4 10 10 4 4 25 25 2 2 6 6 7 7 13 13 7 7 12 12 5 5 29 29 5 5 30 30 8 8 31 31 8 8 32 32 10 10 33 33 11 11 34 34 12 12 36 36 13 13 37 37 1 1 22 22 1 1 21 21 20 20 40 40 22 22 41 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 20 20 24 24 3 7 7 21 21 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 21 22 23 42 21 6 8 20 39 10 11 10 11 7 25 7 25 26 27 28 26 27 28 14 29 14 29 15 30 15 30 2 8 2 8 12 13 12 13 17 31 17 31 18 32 18 32 16 33 16 33 16 34 16 34 19 36 19 36 19 37 19 37 15 35 15 35 14 35 14 35 18 38 18 38 17 38 17 38 3 39 3 39 23 40 23 40 24 41 24 41 1 42 1 179.7323 0.2605 -0.1826 179.7987 112.5745 -7.2097 177.2881 173.8733 -6.6722 -27.484 152.8165 152.4731 -27.2265 -177.7852 1.9905 2.2594 -177.9649 88.089 -33.336 -154.5808 -91.9545 146.6205 25.3756 179.2362 -2.6484 -1.0575 177.058 -178.9335 -0.3127 1.3539 179.9747 54.3981 -130.2052 -125.3867 50.0101 -166.8256 12.7535 17.3522 -163.0687 179.7805 1.2791 0.1914 -178.31 -179.4122 0.3542 0.1739 179.9404 0.2026 179.4078 -177.9238 1.2814 -0.7977 179.1942 -179.4197 0.5722 -0.255 -179.7445 178.2412 -1.2482 -0.4773 179.925 179.7624 0.1646 0.3902 179.83 -178.8127 0.6271 -0.0967 -179.5361 179.9115 0.472 -0.0471 -179.996 179.4412 -0.5077 0.4116 -179.6395 -179.991 -0.0422 1.7279 -177.7593 -178.9335 1.5792 -0.2395 -179.9845 -179.6334 0.6216 0.1245 -179.8517 179.8656 -0.1105 0.0377 -179.9388 -179.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:9,16,19,14,15,17,18,23,10,11,12,13,22,24,6,21,4,5,8,20,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:42ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s6;s7;s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s1;s3s20;s20;s22;s1s23;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.110388 0.000000 2.770759 1.344987 0.000000 4.929866 3.239960 3.323976 0.000000 5.727294 4.634628 4.583662 1.486169 0.000000 5.164945 2.484792 2.976871 1.343898 2.454307 0.000000 5.015077 1.302846 2.354320 2.494611 3.848889 1.475321 0.000000 6.393314 2.380787 3.664849 3.553845 4.804072 2.521080 1.490217 0.000000 4.445120 3.368259 3.224267 1.490470 2.521688 2.503530 3.010954 4.034292 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4.175301 2.731780 2.169433 5.484616 7.097820 7.750371 3.432111 1.094403 8.479306 9.033526 9.364148 3.919034 2.183339 3.448428 5.681254 4.292162 6.698265 7.904202 7.737137 4.553937 5.705753 6.460348 4.776592 6.543930 7.740300 4.336226 0.000000 8.720594 7.531859 7.617560 4.726874 3.457135 5.062689 6.495966 7.048579 5.973217 2.172335 3.913838 6.489136 8.408963 1.095941 3.435924 2.180283 7.434168 9.156243 8.728680 8.660015 8.091096 9.479268 10.030664 9.582082 4.464477 6.545186 5.915986 6.739019 2.485920 5.008790 5.508618 8.985024 0.000000 6.668132 7.649630 7.018638 4.702077 3.457050 5.865857 7.201588 8.379845 5.001821 3.914399 2.173602 8.395157 9.694168 3.436519 1.095905 2.179169 9.691512 10.831985 10.838021 7.232378 7.362680 7.923530 7.844026 7.093057 6.016323 5.013512 4.573550 6.084689 5.009681 2.490926 7.524409 9.896597 4.345651 0.000000 8.499536 8.522445 8.216054 5.452385 3.957437 6.269589 7.749833 8.642835 6.294416 3.444067 3.444515 8.327689 10.022185 2.183896 2.183024 1.095636 9.447993 10.967927 10.715692 8.745966 8.576991 9.430221 9.626324 9.072332 5.995789 6.601617 5.982738 7.284971 4.339778 4.342145 7.347280 10.427363 2.516046 2.516040 0.000000 9.775711 5.817711 7.042716 5.905074 6.603568 4.978026 4.702398 3.452420 6.649829 6.219394 7.977227 2.175543 3.920560 7.307828 8.855421 8.569319 1.095839 3.440110 2.178735 9.335383 7.980980 10.512357 11.588355 11.154634 4.742026 7.550329 7.094272 6.173313 5.240414 8.490865 2.501626 5.014835 7.317664 9.906261 9.443325 0.000000 8.944231 4.876853 6.185279 7.155794 8.407223 5.976138 4.708453 3.450346 7.479392 8.576484 9.667731 3.918107 2.171769 9.913758 10.873345 10.992237 3.438768 1.095907 2.180982 8.192697 6.796087 9.168687 10.403785 10.247227 6.106317 7.917760 8.318692 6.688217 7.791825 9.802864 5.013450 2.515751 10.214140 11.823712 12.014964 4.346791 0.000000 10.352640 6.142245 7.500404 7.402218 8.397262 6.280133 5.436895 3.944589 7.944853 8.229560 9.763282 3.443214 3.443332 9.436013 10.802474 10.664151 2.181189 2.184582 1.095817 9.730550 8.302335 10.817306 12.012498 11.724153 6.179425 8.662600 8.579929 7.245485 7.282565 10.113712 4.345830 4.355804 9.524352 11.830795 11.601388 2.513087 2.514862 0.000000 3.440439 2.608688 2.121181 4.653919 5.665571 4.073780 3.520042 4.568108 4.861570 6.453442 6.254379 5.833879 4.714286 7.584169 7.413535 8.017862 6.947095 6.036012 7.039057 2.163769 1.103117 2.839115 4.191929 4.420745 4.480643 4.350439 5.932548 4.838716 6.420291 6.024399 6.124127 4.038814 8.309167 8.020800 8.997467 7.915379 6.452579 8.055549 0.000000 3.340199 5.250549 4.283275 6.617473 7.286488 6.432626 6.193253 7.363693 6.626394 8.180990 7.391010 8.589662 7.510598 9.031451 8.318848 9.098616 9.748355 8.810901 9.852713 2.216853 2.987516 1.088503 2.269297 3.325814 6.804376 5.760805 7.528678 6.851264 8.423671 6.958360 8.760360 6.750141 9.823562 8.617855 9.924976 10.691112 9.131603 10.856574 2.820450 0.000000 3.339423 7.008893 5.742297 7.687205 8.138829 7.964926 7.954098 9.305224 7.329205 9.239899 7.760008 10.465871 9.623513 9.892323 8.522196 9.567914 11.739790 10.992530 11.984442 3.342809 4.739498 2.269825 1.087971 2.211591 8.497670 6.261725 7.950780 7.716876 9.759629 7.057495 10.466389 8.895918 10.815525 8.475931 10.275654 12.634033 11.378729 13.033744 5.107790 2.750276 0.000000 2.113762 6.298125 4.944552 6.388949 6.862034 7.041314 7.144850 8.567703 5.596472 8.181929 6.278421 9.595026 9.094957 8.869164 7.148144 8.415193 10.926751 10.485469 11.334974 3.261678 4.548084 3.349537 2.281351 1.086446 7.814400 4.494534 5.953372 6.007083 8.821310 5.331381 9.454162 8.516783 9.914954 7.008103 9.178801 11.740894 11.006592 12.409305 5.420281 4.388101 2.789362 0.000000 0.2229946 0.1641590 0.1002900 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= 262 263 263 264 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13608 LenP2D= 42138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.95D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -993.994025470667 -994.072738872568 -0.078713401901 -994.130236542878 -0.057497670310 -993.909221958201 0.221014584676 -994.307116658159 -0.397894699957 -994.317918074723 -0.010801416564 -994.324057794794 -0.006139720071 -994.324715482173 -0.000657687379 -994.324737428309 -0.000021946135 -994.324740074905 -0.000002646597 -994.324672302005 0.000067772900 -994.324672424502 -0.000000122496 -994.324671614685 0.000000809817 -994.324673435516 -0.000001820832 -994.324673530046 -0.000000094530 -994.324673534978 -0.000000004932 -994.324673535650 -0.000000000672 -994.324673535672 -0.000000000022 -994.324673535715 -0.000000000043 -994.324673536 19 9.903124988614e+02 -5.905472463641e+03 2.124596168191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71859303e-01 -5.19050364e-01 5.94179785e-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 8 7 7 6 6 6 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 0.000927968 0.001198318 0.002155933 -0.004535882 0.012002664 -0.009589839 0.005381687 -0.001971652 -0.004665103 -0.001191482 -0.017042543 -0.002316290 0.000322084 0.011919810 0.000364849 0.000361340 0.011417057 0.010757605 0.014946226 0.001634145 0.004324201 -0.013470000 -0.004737083 0.002431672 -0.008835963 0.006378855 -0.014316817 0.005922835 0.002369863 0.002236576 -0.006304354 -0.000531842 -0.003774009 0.002605407 -0.004756753 0.003869542 -0.004613270 0.003022879 -0.006773746 0.009241836 -0.004050975 0.003138641 -0.008585690 -0.005854658 -0.000308008 0.001577228 -0.010496122 0.003208834 0.005625512 -0.001213837 0.008706168 0.001046511 0.005741285 -0.008118120 0.009570665 0.005774177 0.000252792 0.024116412 0.003662279 0.000089310 -0.023535139 -0.004431802 0.006644608 -0.008252828 -0.003883016 -0.002350886 -0.000920750 0.002269737 0.006469719 0.003297693 -0.001179579 -0.005941006 0.002917215 -0.005310457 0.002894817 -0.002606739 0.001674496 -0.000244864 0.001703284 -0.003845692 0.000158601 0.001319646 0.003856823 -0.000480483 0.002905712 0.003357824 -0.000630928 -0.003823628 0.001912381 -0.001032456 -0.001004628 -0.002648701 0.003798497 -0.002586481 -0.000691051 -0.001427273 0.004406219 -0.001928348 0.001216548 -0.003882466 -0.002964535 0.000382362 0.000547720 -0.004956278 0.001374727 0.002938537 0.000070308 0.003925323 0.001301296 0.002655470 -0.003634006 0.004293626 0.002552844 0.000065673 0.005377704 0.003455163 -0.001805181 0.000482581 0.004321159 0.010720564 -0.010892941 -0.002499451 -0.000208100 -0.008094705 -0.006253160 -0.011570446 0.024116412 0.006251649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.345362401372 -994.345383279562 -0.000020878190 -994.345382626638 0.000000652923 -994.345383356799 -0.000000730161 -994.345383391748 -0.000000034949 -994.345383405780 -0.000000014032 -994.345383406106 -0.000000000326 -994.345383406139 -0.000000000033 -994.345383406140 -0.000000000001 -994.345383406 9 9.892936699861e+02 -5.878092376778e+03 2.111534056222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.75577 0.53038 0.84777 0.92412 0.82919 0.07586 0.14108 0.14780 1.17441 0.81413 0.75489 0.52190 0.93313 0.91720 0.75572 0.13158 -0.01531 0.24871 1.17441 0.81413 0.75455 0.52723 0.91138 0.94035 0.75333 -0.05013 0.15487 0.24846 1.17443 0.81415 0.75649 0.53153 0.92813 0.91992 0.74992 0.09159 0.02970 0.24423 1.17444 0.81402 0.77593 0.31225 0.95145 0.81715 0.77230 -0.06743 0.09450 0.00732 1.17433 0.81425 0.76476 0.48092 0.86858 0.85472 0.88978 0.07185 0.21421 0.19871 1.17434 0.81423 0.75223 0.52078 0.88008 0.84680 0.90294 0.04547 0.23122 0.21362 1.17437 0.81427 0.75620 0.47915 0.93766 0.82945 0.86112 0.17070 0.16022 0.06690 1.17448 0.81417 0.77605 0.45941 0.72116 0.87556 0.93887 0.05300 0.19416 0.15354 0.51366 0.24066 0.49970 0.23138 0.51018 0.26695 0.50958 0.24683 0.51744 0.25535 0.51730 0.23452 0.51564 0.23555 0.51256 0.21832 0.51624 0.25842 0.51622 0.25886 0.51588 0.25481 0.51610 0.25820 0.51607 0.25741 0.51587 0.25540 0.50966 0.24748 0.51037 0.23130 0.50999 0.23404 0.50995 0.22807 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 O N N C C C 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 -0.222858 -0.107311 -0.025343 0.314426 0.318777 -0.403802 -0.023902 0.328064 -0.809918 -0.379110 -0.382371 -0.377589 -0.379701 -0.244732 -0.236879 -0.240548 -0.236369 -0.228588 -0.240100 0.348078 -0.332106 -0.381715 -0.250040 -0.160394 0.245674 0.268925 0.222870 0.243591 0.227212 0.248175 0.248813 0.269121 0.225333 0.224915 0.229306 0.225700 0.226525 0.228721 0.242860 0.258335 0.255970 0.261986 0.00000 -4.92943574e-01 -4.16994786e-01 7.04501235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2529 -1.0599 1.7907 2.4289 -112.8556 -128.2424 -141.2888 3.5738 2.7587 5.2598 14.6067 -0.7802 -13.8265 3.5738 2.7587 5.2598 -100.9427 -19.6346 49.3377 5.5999 8.6284 32.4355 -24.9671 -20.9866 39.5315 -37.6418 -6169.6295 -5560.3448 -717.7284 -245.8531 -256.1845 -277.3543 117.7913 -323.4201 227.3439 -2160.4502 -1341.4683 -1188.6376 158.3461 -42.0108 -212.8922 0 -994.3453834 4.283E-9 1.482E-5 10.8597319,-0.5800415,-10.2796904,2.6569972,2.051045,3.9105427 C01 [X(C21H18N2O1)] -0.4929436 -0.4169948 0.7045012 @ 0.000024886 -0.000003571 -0.000003906 -0.000014274 -0.000011582 0.000002430 -0.000029694 0.000013946 0.000032158 0.000005203 -0.000013535 -0.000002373 -0.000012744 0.000022127 -0.000022971 0.000000980 -0.000042686 0.000037428 0.000022019 0.000032899 -0.000038285 -0.000028795 0.000007748 0.000003851 -0.000028672 -0.000004278 -0.000039061 0.000007982 -0.000024367 0.000021474 0.000010762 -0.000012802 0.000009517 0.000076438 0.000014049 0.000014320 -0.000000198 -0.000002358 0.000004463 -0.000001128 0.000016196 0.000000310 0.000006511 0.000002548 0.000004460 -0.000007667 0.000005647 -0.000001963 -0.000023982 -0.000022488 0.000004016 0.000008636 -0.000002690 -0.000001213 -0.000019998 0.000006807 -0.000003672 -0.000013119 0.000001047 -0.000001186 0.000007493 -0.000001501 -0.000035008 0.000007523 -0.000005526 0.000000261 0.000005485 -0.000001367 -0.000011204 -0.000016944 -0.000000123 0.000001576 -0.000008629 0.000015901 -0.000001975 0.000016439 0.000002192 0.000005751 0.000009646 -0.000001712 0.000009638 0.000005803 -0.000008618 0.000009673 -0.000005101 0.000001996 0.000002326 0.000001655 -0.000001060 0.000005312 -0.000019514 0.000005672 -0.000005589 0.000006006 -0.000001975 -0.000001693 -0.000001304 0.000000571 0.000002571 -0.000000007 0.000001490 0.000005262 0.000002518 0.000001518 0.000002421 0.000001604 0.000008782 0.000001116 0.000003842 -0.000001115 -0.000001290 0.000001697 0.000000288 -0.000000735 0.000000485 0.000000045 0.000000493 -0.000005948 -0.000000728 -0.000007285 0.000001731 0.000000675 -0.000001176 0.000002372 0.000001938 -0.000000241 296.2374999999998 AuxInfo=1/0/N:9,16,19,14,15,17,18,23,10,11,12,13,22,24,6,21,4,5,8,20,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:42ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s6;s7;s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s1;s3s20;s20;s22;s1s23;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000274002 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:9,16,19,14,15,17,18,23,10,11,12,13,22,24,6,21,4,5,8,20,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:42ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s6;s7;s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s1;s3s20;s20;s22;s1s23;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7127.inp" -scrdir="/scratch/" chk=000274002-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 000274002 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 16 14 14 12 12 12 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 15.9949146 14.0030740 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 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 0 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000048 0.063877 0.016877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.305926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1782.9192702356 276 648 276 83 83 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 42 42 42 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 0 296.2374999999998 AuxInfo=1/0/N:9,16,19,14,15,17,18,23,10,11,12,13,22,24,6,21,4,5,8,20,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:42ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s6;s7;s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s1;s3s20;s20;s22;s1s23;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.216615 0.000000 2.857332 1.362218 0.000000 4.767870 3.239204 3.191982 0.000000 5.530347 4.650962 4.478944 1.495172 0.000000 5.168568 2.503732 2.940749 1.374442 2.490834 0.000000 5.113395 1.332084 2.369784 2.559089 3.908317 1.485434 0.000000 6.518019 2.396544 3.689884 3.732638 4.958785 2.559822 1.492338 0.000000 4.130280 3.288501 2.956707 1.516697 2.578950 2.527219 3.068362 4.278336 0.000000 6.806870 5.453859 5.520556 2.556350 1.425244 3.003402 4.474033 5.221860 3.859360 0.000000 5.355602 5.547876 5.059892 2.529406 1.423827 3.736025 5.045250 6.228320 2.980610 2.438939 0.000000 7.609582 3.688880 4.878291 4.000431 4.957143 2.946358 2.528231 1.421763 4.732191 4.904786 6.320463 0.000000 7.013419 2.822667 4.176506 5.022782 6.312162 3.854459 2.538483 1.423582 5.387954 6.611421 7.535035 2.446956 0.000000 7.723435 6.811251 6.771767 3.849140 2.469298 4.392728 5.869685 6.603152 5.013060 1.409792 2.818032 6.204408 7.986225 0.000000 6.478549 6.887138 6.401307 3.832672 2.469685 4.923741 6.316960 7.426405 4.374493 2.818516 1.411441 7.377243 8.767650 2.440754 0.000000 7.587187 7.441431 7.157472 4.356765 2.861802 5.196877 6.672744 7.595545 5.230329 2.450687 2.450385 7.336396 8.974011 1.415237 1.413529 0.000000 8.918662 4.851017 6.126838 5.395191 6.284081 4.350631 3.827649 2.462759 6.076157 6.083850 7.659195 1.412304 2.824737 7.296045 8.656324 8.506187 0.000000 8.411212 4.225526 5.579818 6.186705 7.396001 5.006751 3.830274 2.459919 6.593596 7.524910 8.684184 2.822202 1.408112 8.858504 9.864171 9.950052 2.445213 0.000000 9.278178 5.071628 6.425706 6.349481 7.391195 5.213551 4.341077 2.848773 6.895050 7.304866 8.745839 2.449475 2.450731 8.560967 9.821845 9.748390 1.413170 1.417028 0.000000 1.414912 3.667373 2.420047 4.821963 5.666173 4.858092 4.643573 5.975905 4.548329 6.772622 5.765385 7.165339 6.332661 7.755822 6.891204 7.814041 8.421764 7.722383 8.670886 0.000000 2.475814 2.326900 1.318278 4.079556 5.142475 3.783956 3.334929 4.590168 4.019395 6.124149 5.592463 5.826654 4.911415 7.263901 6.819927 7.574798 7.039511 6.299865 7.246831 1.444233 0.000000 2.290210 4.908135 3.754866 6.040879 6.721057 6.045568 5.873781 7.156094 5.868250 7.749511 6.708785 8.360877 7.419753 8.608649 7.681668 8.583010 9.588056 8.777000 9.778566 1.397534 2.585825 0.000000 2.290337 5.949771 4.666353 6.673043 7.216831 6.937527 6.897355 8.257729 6.292181 8.351415 6.924989 9.416207 8.604880 9.092402 7.798861 8.847727 10.695033 9.984918 10.956349 2.288618 3.713302 1.442273 0.000000 1.404536 5.581996 4.226720 5.986022 6.550791 6.459869 6.483444 7.893994 5.363259 7.812082 6.151096 8.985619 8.358148 8.575419 7.092362 8.261629 10.301361 9.754576 10.651849 2.259757 3.630449 2.270868 1.386784 0.000000 5.957866 3.281575 3.795269 2.134384 2.682123 1.098825 2.179763 2.837419 3.518609 2.664621 4.031610 2.930912 4.115383 3.977936 4.998371 4.985301 4.224698 5.116043 5.166541 5.500828 4.413955 6.552604 7.519081 7.179411 0.000000 3.061467 3.307823 2.528301 2.176680 3.090850 3.079680 3.476250 4.847877 1.108206 4.469306 3.167901 5.524995 5.810872 5.530398 4.544273 5.569796 6.888934 7.114420 7.589190 3.634182 3.382077 4.921811 5.233754 4.261850 4.052107 0.000000 4.804141 4.360471 4.024383 2.174896 2.713495 3.376802 4.053736 5.127778 1.103925 3.964668 2.785879 5.369304 6.284599 4.933829 4.050756 4.978690 6.652466 7.404435 7.572127 5.429185 5.053893 6.705746 6.957534 5.905404 4.258884 1.799464 0.000000 4.413011 2.819904 2.777704 2.171282 3.474747 2.683890 2.697261 3.719308 1.101900 4.601442 4.052616 4.268914 4.689251 5.854125 5.435604 6.211736 5.527064 5.850984 6.215047 4.742789 4.030103 6.128496 6.646961 5.734215 3.760077 1.761628 1.793042 0.000000 7.260098 5.236883 5.566801 2.782265 2.186393 2.743263 4.094012 4.568198 4.196960 1.095857 3.437013 4.073338 5.943530 2.166088 3.913808 3.436546 5.155482 6.729255 6.401197 7.069769 6.220900 8.081418 8.835463 8.363399 2.138152 4.914668 4.443349 4.720914 0.000000 4.576231 5.394165 4.699629 2.733313 2.181663 4.030454 5.133036 6.430390 2.631773 3.435210 1.094991 6.704632 7.648922 3.912951 2.169562 3.437190 8.077585 8.871978 9.068074 5.203648 5.220437 6.161593 6.221592 5.312569 4.557798 2.527007 2.381601 3.724790 4.349267 0.000000 7.563473 4.031350 5.024217 3.412771 4.147284 2.578181 2.735329 2.180592 4.292282 3.972776 5.521514 1.095654 3.440828 5.232090 6.489748 6.377184 2.175823 3.917567 3.440212 7.243722 6.006027 8.458000 9.420892 8.913400 2.478889 5.191760 4.786684 4.023666 3.135826 6.009834 0.000000 6.443092 2.477637 3.717590 5.276093 6.636986 4.175301 2.731779 2.169433 5.484616 7.097821 7.750371 3.432111 1.094403 8.479306 9.033527 9.364149 3.919035 2.183339 3.448428 5.681254 4.292162 6.698265 7.904202 7.737137 4.553937 5.705753 6.460348 4.776592 6.543931 7.740300 4.336226 0.000000 8.720593 7.531859 7.617560 4.726873 3.457134 5.062689 6.495967 7.048579 5.973217 2.172334 3.913838 6.489137 8.408964 1.095940 3.435923 2.180283 7.434168 9.156243 8.728680 8.660015 8.091096 9.479268 10.030664 9.582082 4.464477 6.545186 5.915985 6.739019 2.485920 5.008789 5.508618 8.985025 0.000000 6.668132 7.649630 7.018639 4.702077 3.457050 5.865857 7.201588 8.379845 5.001821 3.914400 2.173602 8.395158 9.694169 3.436520 1.095905 2.179169 9.691512 10.831985 10.838020 7.232378 7.362679 7.923530 7.844027 7.093057 6.016324 5.013513 4.573550 6.084688 5.009681 2.490926 7.524409 9.896598 4.345650 0.000000 8.499537 8.522446 8.216054 5.452385 3.957437 6.269590 7.749833 8.642835 6.294416 3.444067 3.444516 8.327690 10.022186 2.183897 2.183024 1.095636 9.447993 10.967927 10.715691 8.745967 8.576991 9.430221 9.626325 9.072332 5.995789 6.601618 5.982738 7.284971 4.339778 4.342145 7.347280 10.427364 2.516046 2.516040 0.000000 9.775712 5.817710 7.042716 5.905074 6.603568 4.978026 4.702398 3.452420 6.649830 6.219394 7.977227 2.175543 3.920560 7.307828 8.855421 8.569319 1.095839 3.440110 2.178735 9.335383 7.980980 10.512357 11.588356 11.154634 4.742026 7.550329 7.094271 6.173313 5.240414 8.490865 2.501626 5.014836 7.317664 9.906261 9.443325 0.000000 8.944231 4.876853 6.185279 7.155794 8.407223 5.976138 4.708453 3.450347 7.479392 8.576484 9.667731 3.918107 2.171769 9.913758 10.873345 10.992237 3.438768 1.095907 2.180982 8.192696 6.796087 9.168687 10.403784 10.247227 6.106317 7.917759 8.318692 6.688217 7.791825 9.802864 5.013450 2.515751 10.214141 11.823712 12.014965 4.346791 0.000000 10.352640 6.142245 7.500404 7.402218 8.397262 6.280133 5.436895 3.944590 7.944853 8.229560 9.763282 3.443213 3.443332 9.436013 10.802474 10.664151 2.181189 2.184582 1.095818 9.730550 8.302335 10.817305 12.012498 11.724153 6.179425 8.662600 8.579929 7.245484 7.282565 10.113712 4.345830 4.355804 9.524353 11.830795 11.601388 2.513087 2.514862 0.000000 3.440439 2.608688 2.121181 4.653919 5.665571 4.073780 3.520041 4.568108 4.861570 6.453442 6.254379 5.833879 4.714286 7.584169 7.413535 8.017863 6.947095 6.036012 7.039057 2.163769 1.103118 2.839115 4.191929 4.420746 4.480643 4.350439 5.932548 4.838716 6.420291 6.024400 6.124127 4.038814 8.309167 8.020800 8.997468 7.915379 6.452579 8.055549 0.000000 3.340199 5.250550 4.283275 6.617473 7.286489 6.432626 6.193252 7.363693 6.626394 8.180990 7.391010 8.589663 7.510599 9.031452 8.318848 9.098617 9.748355 8.810901 9.852713 2.216853 2.987517 1.088503 2.269297 3.325814 6.804377 5.760805 7.528678 6.851265 8.423671 6.958361 8.760360 6.750141 9.823562 8.617856 9.924976 10.691113 9.131603 10.856574 2.820451 0.000000 3.339423 7.008893 5.742298 7.687205 8.138829 7.964926 7.954097 9.305224 7.329204 9.239899 7.760007 10.465871 9.623514 9.892323 8.522196 9.567914 11.739789 10.992530 11.984442 3.342810 4.739498 2.269826 1.087971 2.211590 8.497670 6.261725 7.950780 7.716876 9.759628 7.057495 10.466389 8.895918 10.815524 8.475931 10.275654 12.634033 11.378729 13.033744 5.107791 2.750276 0.000000 2.113762 6.298125 4.944553 6.388950 6.862034 7.041314 7.144850 8.567702 5.596472 8.181929 6.278421 9.595026 9.094957 8.869165 7.148144 8.415193 10.926750 10.485469 11.334973 3.261678 4.548083 3.349537 2.281352 1.086446 7.814400 4.494534 5.953372 6.007083 8.821309 5.331381 9.454162 8.516783 9.914953 7.008103 9.178801 11.740894 11.006592 12.409305 5.420281 4.388101 2.789362 0.000000 C21H18N2O 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 0 296.2374999999998 AuxInfo=1/0/N:9,16,19,14,15,17,18,23,10,11,12,13,22,24,6,21,4,5,8,20,7,3,2,1/E:(4,5)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:42ON2N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s6;s7;s4;s5;s5;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s1;s3s20;s20;s22;s1s23;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2229946 0.1641590 0.1002900 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= 16290 NPrTT= 83994 LenC2= 13608 LenP2D= 42138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.95D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -994.037344614203 -994.087839489137 -0.050494874934 -994.072981129711 0.014858359426 -994.064488406187 0.008492723524 -994.325605784233 -0.261117378046 -994.336975302252 -0.011369518019 -994.344435119174 -0.007459816921 -994.345366287168 -0.000931167995 -994.345416045634 -0.000049758466 -994.345422686312 -0.000006640677 -994.345412952261 0.000009734051 -994.345412821878 0.000000130382 -994.345413371211 -0.000000549333 -994.345413608495 -0.000000237284 -994.345413641433 -0.000000032939 -994.345413644460 -0.000000003027 -994.345413645125 -0.000000000665 -994.345413645202 -0.000000000076 -994.345413645213 -0.000000000011 -994.345413645 19 9.892934303451e+02 -5.878091969692e+03 2.111533855466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271975. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.29D+03 1.92D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.45D+02 2.63D+00. 126 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.04D+00 9.36D-02. 126 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 4.25D-04 1.95D-03. 94 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.00D-07 2.35D-05. 15 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 8.66D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.04D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.054 10.418 295.665 -7.987 6.770 148.690 804.472 28.520 540.329 -25.685 20.380 291.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4504.600S 2018-03-12T18:46:20.000+01:00 -18.83372 -14.03736 -14.03277 -9.97051 -9.96322 -9.95478 -9.95135 -9.92267 -9.91937 -9.91903 -9.91799 -9.91738 -9.90783 -9.90747 -9.90734 -9.90704 -9.90675 -9.90673 -9.90613 -9.90562 -9.90481 -9.90264 -9.90172 -9.87888 -1.02254 -0.93053 -0.79899 -0.78096 -0.76872 -0.74057 -0.73216 -0.70703 -0.67867 -0.67576 -0.67286 -0.66352 -0.63196 -0.60622 -0.56883 -0.55552 -0.54902 -0.54365 -0.53942 -0.51737 -0.50126 -0.48943 -0.47182 -0.46810 -0.45847 -0.43339 -0.42078 -0.41309 -0.40881 -0.40255 -0.40044 -0.39319 -0.38572 -0.38063 -0.37764 -0.37403 -0.37142 -0.36803 -0.36404 -0.34685 -0.33415 -0.32879 -0.32509 -0.32482 -0.32230 -0.31280 -0.30647 -0.29983 -0.29682 -0.29461 -0.26105 -0.25708 -0.24719 -0.23713 -0.22696 -0.22587 -0.20864 -0.18739 -0.18588 -0.09286 -0.07207 -0.05742 -0.03804 -0.03617 -0.01086 -0.00328 0.02252 0.03878 0.06423 0.08882 0.09785 0.10329 0.10458 0.10788 0.11156 0.11341 0.11656 0.12043 0.13107 0.13433 0.13519 0.13816 0.13986 0.14377 0.14786 0.15377 0.16359 0.16673 0.17437 0.17609 0.18126 0.18988 0.20159 0.20343 0.20904 0.21528 0.21860 0.22516 0.22948 0.24268 0.24634 0.25591 0.26123 0.26700 0.27006 0.27212 0.27711 0.27934 0.28450 0.28726 0.29585 0.30771 0.30873 0.31457 0.32458 0.32941 0.33062 0.33398 0.33825 0.34257 0.34440 0.34711 0.35307 0.35380 0.35945 0.36545 0.37058 0.37100 0.37522 0.37853 0.38458 0.38823 0.39276 0.39414 0.39738 0.40220 0.40284 0.40663 0.40965 0.41159 0.41493 0.41657 0.42169 0.42745 0.42885 0.43431 0.43956 0.44895 0.45990 0.46356 0.47034 0.47614 0.48945 0.50373 0.50690 0.51623 0.52760 0.54097 0.55341 0.56083 0.56750 0.57999 0.58725 0.59911 0.60422 0.61258 0.62211 0.62921 0.63121 0.63515 0.64228 0.65355 0.66060 0.66720 0.68691 0.69806 0.70770 0.71281 0.72496 0.73143 0.74243 0.77605 0.79035 0.79327 0.81914 0.84158 0.86925 0.88791 0.90185 0.91010 0.91582 0.92894 0.93272 0.93847 0.95696 0.96158 0.96937 0.98500 0.99838 1.00563 1.02304 1.04201 1.06054 1.06496 1.09678 1.11699 1.12776 1.13177 1.14636 1.15445 1.17988 1.18711 1.20475 1.21328 1.23089 1.24969 1.26853 1.28722 1.31351 1.35207 1.35536 1.35971 1.40866 1.45893 1.48715 1.49891 1.51599 1.72309 22.28201 22.30640 22.38476 22.42345 22.50276 22.54444 22.54579 22.55553 22.55891 22.60122 22.62198 22.63254 22.64851 22.67303 22.68073 22.68665 22.70237 22.70894 22.75627 22.77911 22.78459 31.47188 31.55926 41.49804 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 O N N C C C 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 -0.222840 -0.107216 -0.025386 0.314721 0.318653 -0.403967 -0.024171 0.328085 -0.809992 -0.379061 -0.382578 -0.377434 -0.379731 -0.244788 -0.236813 -0.240541 -0.236396 -0.228547 -0.240119 0.348057 -0.331998 -0.381683 -0.250059 -0.160395 0.245722 0.268943 0.222883 0.243608 0.227204 0.248260 0.248771 0.269158 0.225380 0.224901 0.229317 0.225698 0.226500 0.228728 0.242864 0.258298 0.255982 0.261981 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 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.222840 -0.107216 -0.025386 0.314721 0.318653 -0.158245 -0.024171 0.328085 -0.074558 -0.151856 -0.134317 -0.128664 -0.110572 -0.019409 -0.011912 -0.011224 -0.010698 -0.002046 -0.011390 0.348057 -0.089135 -0.123386 0.005924 0.101585 0.00000 -5.83397936e-01 2.45899520e-01 -7.16205147e-01 4.21053807e+02 1.04181296e+01 2.95664531e+02 -7.98707481e+00 6.77019115e+00 1.48689596e+02 -7.4908 -0.0010 -0.0008 -0.0007 0.8995 3.4477 17.5966 27.8808 32.3582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4394 27.6410 32.3470 39.0688 41.8217 49.9812 81.0426 91.7160 111.7966 142.4397 144.4959 168.7590 191.6855 215.9275 237.0086 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