Gaussian 09 GINC-KIMIK2035 CBGUSER 000198608 EM64L-G09RevD.01 3-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 258.20939999999985 0 1 AuxInfo=1/0/N:18,21,19,20,16,17,13,14,10,11,4,5,6,7,9,15,12,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:44ONCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s9;s10;s11;s13s14;s12;s12;s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5936.inp" -scrdir="/scratch/" chk=000198608.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 000198608 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 16 14 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 3 32 6 7 9 4 5 8 6 22 23 7 24 25 26 27 28 29 10 11 12 30 31 13 33 14 34 16 17 15 35 15 36 18 19 37 20 38 39 40 41 21 42 21 43 44 1.4491 0.974 1.4996 1.5006 1.5021 1.5414 1.5422 1.5207 1.5337 1.1088 1.1072 1.534 1.1072 1.1086 1.1112 1.1144 1.1127 1.1116 1.4027 1.4015 1.5108 1.1168 1.1125 1.3954 1.0898 1.396 1.0941 1.4024 1.4035 1.4044 1.0875 1.4034 1.0877 1.4945 1.3983 1.0875 1.3963 1.0913 1.0981 1.0979 1.1002 1.3978 1.0885 1.3994 1.0886 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 6 6 7 1 1 1 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 3 3 10 2 2 2 12 12 30 8 8 13 8 8 14 9 9 16 10 10 15 11 11 15 13 13 14 12 12 19 12 12 20 15 15 15 39 39 40 16 16 21 17 17 21 19 19 20 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 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 18 18 18 19 19 19 20 20 20 21 21 21 32 7 9 9 4 5 8 5 8 8 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 11 11 12 30 31 30 31 31 13 33 33 14 34 34 16 17 17 15 35 35 15 36 36 14 18 18 19 37 37 20 38 38 39 40 41 40 41 41 21 42 42 21 43 43 20 44 44 110.5848 110.7187 110.9744 110.067 108.9342 108.6468 104.686 111.5097 111.4598 111.3173 112.569 109.3831 109.3459 109.2566 109.8996 106.1834 112.5513 109.2215 109.3365 109.8722 109.3332 106.3327 109.9006 112.9758 107.8161 110.3149 109.1456 106.544 109.8065 108.0027 113.0662 109.0111 110.1098 106.709 120.1165 120.5803 119.3032 110.7706 107.7601 112.8852 108.0697 110.8012 106.2933 120.4067 120.1696 119.4237 120.4208 119.4171 120.162 119.9093 120.365 119.7074 120.2769 119.7191 120.004 120.2892 119.6399 120.0709 119.3031 120.3212 120.3716 119.9816 120.381 119.6374 120.0609 119.3661 120.5687 112.2558 112.3641 110.6032 106.9602 107.1589 107.2042 120.2387 119.788 119.9732 120.1894 119.8651 119.9456 119.8213 120.114 120.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 32 32 32 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 11 11 3 3 10 10 2 2 30 30 31 31 8 8 33 33 8 8 34 34 9 9 17 17 9 9 16 16 10 10 35 35 11 11 36 36 13 13 13 14 14 14 12 12 37 37 12 12 38 38 16 16 42 42 17 17 43 43 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 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 5 8 4 26 27 4 26 27 5 28 29 5 28 29 12 30 31 12 30 31 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 10 11 10 11 10 11 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 13 33 13 33 14 34 14 34 16 17 16 17 16 17 15 35 15 35 15 36 15 36 19 37 19 37 20 38 20 38 14 18 14 18 13 18 13 18 39 40 41 39 40 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 57.952 -63.7072 177.2758 61.7212 -61.9569 -179.4164 -175.7398 60.5822 -56.8774 -61.7589 179.4841 61.6465 175.1751 56.4181 -61.4195 66.146 -175.8316 -58.7689 -170.9379 -52.9155 64.1472 -71.3071 167.0355 51.1443 48.5952 -73.0622 171.0465 173.679 52.0217 -63.8696 71.3943 -50.9212 -166.8955 -48.6774 -170.9929 73.0328 -173.8406 63.8439 -52.1304 -179.969 0.0309 -62.3589 117.641 62.8322 -117.1679 -54.9971 70.2206 -173.0395 66.7321 -168.0503 -51.3103 -177.1361 -51.9184 64.8215 55.0995 173.2335 -70.0233 177.0472 -64.8188 51.9244 -66.6125 51.5215 168.2647 179.9716 0.0032 -0.0283 -179.9967 -179.9701 0.0075 0.0298 -179.9927 -134.0273 47.5299 108.1391 -70.3037 -7.9412 173.616 -0.0424 179.9417 179.9262 -0.0897 0.0394 -179.9409 -179.938 0.0817 -178.2308 1.7009 0.2223 -179.8459 178.405 -2.3454 -0.041 179.2086 0.1107 179.3673 -179.8733 -0.6167 -0.1093 -179.3655 179.871 0.6148 149.9592 29.3489 -90.4108 -30.7922 -151.4025 88.8378 -0.1987 179.8561 179.869 -0.0762 -0.165 179.8745 -179.4055 0.634 -0.0072 -179.976 179.938 -0.0308 0.1893 -179.8419 -179.8502 0.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12600 LenP2D= 39761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.81D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00479 0.00496 0.00512 0.00576 0.00809 0.00838 0.01035 0.01252 0.01417 0.01494 0.01565 0.02047 0.02061 0.02076 0.02079 0.02081 0.02090 0.02097 0.02098 0.02103 0.02106 0.02112 0.02114 0.02114 0.02115 0.02119 0.02122 0.03249 0.04098 0.04216 0.04891 0.04930 0.04950 0.05000 0.05652 0.05769 0.06343 0.07005 0.07150 0.07249 0.07330 0.08128 0.08169 0.08438 0.09001 0.09026 0.09364 0.09973 0.10078 0.12545 0.13270 0.13712 0.15502 0.15925 0.15953 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16020 0.16169 0.16318 0.16513 0.18654 0.20473 0.21984 0.22017 0.22028 0.22542 0.22936 0.23599 0.23751 0.24409 0.24999 0.26086 0.26717 0.27663 0.27799 0.28334 0.29374 0.31266 0.31689 0.31922 0.32032 0.32219 0.32320 0.32397 0.32435 0.32513 0.32742 0.32785 0.32898 0.33090 0.33195 0.33693 0.33718 0.33905 0.34151 0.34666 0.34739 0.34869 0.34979 0.35019 0.35078 0.35098 0.35107 0.35255 0.39414 0.41572 0.41676 0.41701 0.42115 0.45106 0.45161 0.45272 0.45666 0.45768 0.45912 0.46271 0.50163 0.52853 RFO step: Lambda=-1.11058637D-07. 1 2 3 0.00119739 0.00000102 0.00000000 0.00000044 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.80631 1.87169 2.79963 2.79936 2.80054 2.94007 2.94237 2.89528 2.91331 2.08755 2.08914 2.91321 2.08886 2.08814 2.13004 2.08635 2.08976 2.12731 2.68053 2.67500 2.88462 2.09598 2.11811 2.66651 2.07380 2.66955 2.06464 2.67655 2.67977 2.68108 2.07339 2.67880 2.07386 2.87153 2.67278 2.07428 2.66852 2.07070 2.08727 2.08733 2.09342 2.67148 2.07121 2.67490 2.07161 2.07097 1.89013 1.93889 1.96737 1.96528 1.90813 1.90618 1.85261 1.90464 1.94932 1.94188 1.95873 1.90790 1.89642 1.89423 1.92164 1.88345 1.95804 1.89453 1.90634 1.92195 1.89577 1.88586 1.93999 1.93302 1.89927 1.92343 1.91215 1.85378 1.93844 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-0.00010 -0.00017 -0.00016 0.00061 0.00054 0.00055 0.00132 0.00146 0.00149 0.00047 0.00060 0.00064 0.00040 0.00072 0.00052 0.00046 0.00078 0.00058 0.00021 0.00052 0.00032 -0.00048 -0.00056 -0.00075 -0.00053 -0.00061 -0.00081 -0.00028 -0.00036 -0.00056 0.00062 0.00026 0.00083 0.00046 0.00041 0.00005 -0.00044 -0.00070 -0.00068 -0.00084 -0.00110 -0.00107 -0.00060 -0.00086 -0.00083 0.00053 0.00065 0.00078 0.00064 0.00076 0.00089 0.00089 0.00101 0.00113 -0.00027 -0.00010 0.00008 0.00025 0.00020 0.00026 -0.00015 -0.00009 -0.00203 -0.00194 -0.00226 -0.00218 -0.00230 -0.00222 0.00004 0.00010 -0.00013 -0.00007 0.00011 0.00002 0.00005 -0.00004 -0.00003 0.00007 -0.00011 -0.00001 -0.00007 0.00021 0.00001 0.00029 -0.00008 -0.00003 -0.00014 -0.00008 0.00001 -0.00005 0.00010 0.00005 0.00022 0.00016 0.00020 0.00027 0.00022 0.00026 0.00014 0.00001 0.00004 -0.00009 0.00006 0.00006 -0.00023 -0.00023 -0.00007 -0.00008 0.00006 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 2.80641 1.87178 2.79997 2.79963 2.80082 2.94012 2.94243 2.89515 2.91323 2.08758 2.08907 2.91311 2.08878 2.08817 2.13017 2.08631 2.08974 2.12739 2.68050 2.67501 2.88449 2.09598 2.11817 2.66642 2.07379 2.66947 2.06463 2.67656 2.67971 2.68108 2.07339 2.67874 2.07387 2.87150 2.67265 2.07428 2.66851 2.07070 2.08723 2.08729 2.09338 2.67149 2.07118 2.67479 2.07159 2.07095 1.88997 1.93852 1.96725 1.96498 1.90826 1.90631 1.85271 1.90434 1.94930 1.94185 1.95866 1.90767 1.89655 1.89414 1.92170 1.88366 1.95801 1.89461 1.90612 1.92198 1.89569 1.88609 1.94003 1.93275 1.89938 1.92351 1.91227 1.85370 1.93841 1.89851 1.94252 1.90985 1.91508 1.85743 2.10071 2.11819 2.06429 1.97642 1.86616 1.95402 1.90197 1.90452 1.85589 2.10969 2.09922 2.07426 2.10524 2.06878 2.10916 2.10359 2.10400 2.07483 2.11413 2.08513 2.08393 2.11902 2.08258 2.08159 2.05396 2.11337 2.11569 2.10694 2.08643 2.08982 2.10389 2.06633 2.11289 1.94631 1.94734 1.93901 1.88500 1.87108 1.87147 2.09555 2.09232 2.09529 2.09899 2.09162 2.09258 2.08613 2.09820 2.09885 0.95648 -1.12619 3.06169 1.04020 -1.10413 -3.13548 -3.01934 1.11951 -0.91184 -1.04189 3.13836 1.09738 3.01642 0.91348 -1.12750 1.19666 -2.99151 -0.96551 -2.87695 -0.78193 1.24407 -1.19519 2.98577 0.93414 0.88869 -1.21353 3.01803 3.04278 0.94055 -1.11107 1.19422 -0.93370 -2.98627 -0.89087 -3.01879 1.21182 -3.04937 1.10589 -0.94668 -3.13973 0.00241 -1.06127 2.08087 1.07142 -2.06962 -0.97620 1.17344 -3.07609 1.13384 -2.99971 -0.96605 -3.09114 -0.94150 1.09215 0.97992 3.07613 -1.17514 3.09216 -1.09482 0.93709 -1.12880 0.96741 2.99931 -3.14015 0.00672 0.00092 -3.13540 3.13974 -0.00592 -0.00132 3.13621 -2.51162 0.67270 1.69709 -1.40178 -0.32262 2.86170 0.00392 -3.13743 3.14032 -0.00104 -0.00312 3.13836 -3.14055 0.00093 -3.09095 0.05260 0.00862 -3.13101 3.09541 -0.05891 -0.00415 3.12471 -0.00810 3.11408 3.13325 -0.02775 0.00772 -3.11444 -3.13376 0.02727 2.62600 0.51640 -1.57099 -0.53569 -2.64529 1.55051 -0.00599 -3.14101 3.13363 -0.00138 -0.00294 3.13993 -3.13147 0.01140 -0.00120 -3.13791 3.13380 -0.00291 0.00563 -3.14085 -3.13724 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000015 0.004855 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364276e-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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 3 32 6 7 9 4 5 8 6 22 23 7 24 25 26 27 28 29 10 11 12 30 31 13 33 14 34 16 17 15 35 15 36 18 19 37 20 38 39 40 41 21 42 21 43 44 1.485 0.9905 1.4815 1.4814 1.482 1.5558 1.557 1.5321 1.5417 1.1047 1.1055 1.5416 1.1054 1.105 1.1272 1.104 1.1059 1.1257 1.4185 1.4156 1.5265 1.1091 1.1209 1.4111 1.0974 1.4127 1.0926 1.4164 1.4181 1.4188 1.0972 1.4176 1.0974 1.5195 1.4144 1.0977 1.4121 1.0958 1.1045 1.1046 1.1078 1.4137 1.096 1.4155 1.0962 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 6 6 7 1 1 1 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 3 3 10 2 2 2 12 12 30 8 8 13 8 8 14 9 9 16 10 10 15 11 11 15 13 13 14 12 12 19 12 12 20 15 15 15 39 39 40 16 16 21 17 17 21 19 19 20 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 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 18 18 18 19 19 19 20 20 20 21 21 21 32 7 9 9 4 5 8 5 8 8 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 11 11 12 30 31 30 31 31 13 33 33 14 34 34 16 17 17 15 35 35 15 36 36 14 18 18 19 37 37 20 38 38 39 40 41 40 41 41 21 42 42 21 43 43 20 44 44 108.2965 111.09 112.7222 112.6025 109.3279 109.216 106.1466 109.128 111.6877 111.2614 112.2271 109.3145 108.657 108.5315 110.1018 107.9136 112.1872 108.5484 109.2255 110.1194 108.6197 108.0519 111.1532 110.754 108.8202 110.2044 109.5581 106.2137 111.0642 108.7712 111.3117 109.4254 109.7208 106.4202 120.3618 121.3642 118.274 113.2376 106.9137 111.9699 108.9747 109.1228 106.332 120.8784 120.2718 118.8491 120.6227 118.5328 120.844 120.5346 120.5403 118.8809 121.1293 119.4696 119.4011 121.41 119.3252 119.2648 117.6841 121.088 121.2183 120.717 119.546 119.7369 120.5441 118.394 121.0577 111.5208 111.5794 111.1032 107.9945 107.1999 107.2233 120.0671 119.88 120.0518 120.2623 119.8444 119.8932 119.5266 120.2188 120.254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 32 32 32 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 11 11 3 3 10 10 2 2 30 30 31 31 8 8 33 33 8 8 34 34 9 9 17 17 9 9 16 16 10 10 35 35 11 11 36 36 13 13 13 14 14 14 12 12 37 37 12 12 38 38 16 16 42 42 17 17 43 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 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 5 8 4 26 27 4 26 27 5 28 29 5 28 29 12 30 31 12 30 31 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 10 11 10 11 10 11 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 13 33 13 33 14 34 14 34 16 17 16 17 16 17 15 35 15 35 15 36 15 36 19 37 19 37 20 38 20 38 14 18 14 18 13 18 13 18 39 40 41 39 40 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 54.8388 -64.5011 175.4525 59.5939 -63.2702 -179.669 -172.9544 64.1815 -52.2173 -59.6902 179.8248 62.8844 172.793 52.3079 -64.6325 68.488 -171.4841 -55.4054 -164.8636 -44.8357 71.243 -68.5027 171.0308 53.4925 50.8917 -69.5749 172.8868 174.3264 53.8598 -63.6785 68.451 -53.4653 -171.0575 -51.0127 -172.929 69.4788 -174.7002 63.3835 -54.2087 -179.9286 0.1234 -60.8534 119.1985 61.3648 -118.5833 -55.9065 67.2734 -176.208 65.0123 -171.8078 -55.2892 -177.075 -53.895 62.6235 56.115 176.2123 -67.3752 177.1306 -62.7721 53.6405 -64.7266 55.3707 171.7832 -179.9016 0.3909 0.0481 -179.6594 179.8822 -0.354 -0.0669 179.6969 -143.7894 38.654 97.3656 -80.1911 -18.3526 164.0907 0.2226 -179.767 179.9342 -0.0554 -0.1848 179.8139 -179.9432 0.0555 -177.0969 3.01 0.4999 -179.3933 177.3581 -3.3873 -0.2385 179.0161 -0.4597 178.4253 179.53 -1.585 0.4418 -178.4416 -179.5569 1.5597 150.4463 29.5779 -90.0223 -30.7083 -151.5767 88.8231 -0.3513 -179.9671 179.5417 -0.0742 -0.1718 179.9011 -179.4063 0.6666 -0.0647 -179.7845 179.5505 -0.1693 0.3242 -179.9561 -179.7487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:18,21,19,20,16,17,13,14,10,11,4,5,6,7,9,15,12,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:44ONCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s9;s10;s11;s13s14;s12;s12;s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648508 0.000000 1.449137 2.942534 0.000000 2.434195 2.483289 1.541352 0.000000 2.430533 2.482953 1.542198 2.548978 0.000000 3.066141 1.499613 2.557821 1.533672 2.939702 0.000000 3.062555 1.500593 2.558563 2.940612 1.534034 2.468370 0.000000 2.351611 4.307220 1.520746 2.530520 2.529076 3.899952 3.899434 0.000000 4.834150 1.502100 4.369243 3.825064 3.816049 2.473411 2.460669 5.786733 0.000000 3.681966 4.730081 2.533914 3.112939 3.114739 4.502381 4.504549 1.402659 6.226886 0.000000 2.608444 5.478411 2.538772 3.598093 3.593237 4.929261 4.925737 1.401474 6.904488 2.419881 0.000000 5.874917 2.479618 5.279868 4.346515 4.950629 2.997548 3.798858 6.593113 1.510829 6.856910 7.777928 0.000000 4.772291 6.122136 3.820141 4.407491 4.408090 5.853373 5.854693 2.428177 7.616345 1.395439 2.794928 8.205773 0.000000 4.002065 6.718317 3.823780 4.763384 4.759105 6.188603 6.185473 2.427795 8.180818 2.794902 1.395988 8.991065 2.423067 0.000000 4.909282 7.001069 4.334192 5.101854 5.100410 6.588993 6.588394 2.813454 8.501353 2.428125 2.427878 9.189290 1.404416 1.403411 0.000000 6.685769 3.653235 6.300270 5.272330 6.124913 3.828501 4.906308 7.659434 2.522330 8.030190 8.750952 1.402364 9.375890 10.001374 10.290754 0.000000 6.406427 2.953159 5.527483 4.501713 5.194496 3.495060 4.328168 6.629474 2.529054 6.603565 7.925065 1.403476 7.867223 9.006947 8.990842 2.426339 0.000000 6.356507 8.463622 5.828671 6.551997 6.544841 8.054232 8.049102 4.307938 9.965530 3.797311 3.797588 10.614872 2.515015 2.514786 1.494532 11.725211 10.339298 0.000000 7.830852 4.801411 7.355405 6.166695 7.272369 4.849681 6.157633 8.617073 3.808001 8.857323 9.740164 2.425219 10.146086 10.926696 11.119474 1.398296 2.796661 12.505908 0.000000 7.591218 4.292169 6.703991 5.520724 6.507756 4.588745 5.706953 7.715196 3.811457 7.588251 9.003989 2.425459 8.771561 10.023417 9.928538 2.797920 1.396341 11.217009 2.420249 0.000000 8.235652 5.061867 7.534555 6.277210 7.439799 5.171692 6.496350 8.644806 4.313564 8.663427 9.857501 2.803054 9.875246 10.939540 10.956501 2.424425 2.423448 12.273535 1.397832 1.399352 0.000000 3.380730 2.779376 2.177036 1.108761 2.898754 2.168671 3.414299 2.711984 4.130407 2.750484 3.955353 4.417190 3.998809 4.907537 4.934014 5.460818 4.218238 6.312454 6.194339 5.132218 6.055272 0.000000 2.613437 3.444645 2.175384 1.107187 3.497122 2.175767 3.923158 2.804610 4.640183 3.490164 3.543298 5.017636 4.593870 4.634776 5.083933 5.741518 5.211260 6.472947 6.534670 6.071645 6.684631 1.771868 0.000000 2.604927 3.444528 2.174541 3.495865 1.107218 3.921754 2.175757 2.800658 4.628126 3.492182 3.532649 5.890237 4.594147 4.625408 5.080213 7.030301 6.208369 6.459557 8.238445 7.548736 8.467646 3.909417 4.315286 0.000000 3.377342 2.778618 2.177027 2.897891 1.108561 3.412123 2.169829 2.709938 4.120925 2.752225 3.950051 5.070371 3.999178 4.902600 4.932039 6.367375 5.020544 6.303992 7.400571 6.280288 7.366548 2.813341 3.909205 1.773464 0.000000 2.850709 2.187392 2.900567 2.184128 3.389623 1.111249 2.781917 4.309476 2.776765 5.170508 5.095236 3.446156 6.488980 6.429542 7.039684 3.967512 4.258016 8.514301 5.081310 5.307802 5.662137 3.088353 2.470764 4.180162 4.117176 0.000000 4.074087 2.124493 3.508959 2.171459 3.938049 1.114437 3.420185 4.689481 2.668848 5.106236 5.743926 2.577606 6.401767 6.922169 7.214591 3.241419 2.926881 8.632282 4.034509 3.783994 4.266798 2.440454 2.537702 4.971229 4.226792 1.783851 0.000000 4.066591 2.126488 3.507273 3.937939 2.168735 3.419997 1.112695 4.685878 2.651008 5.107097 5.735521 4.001352 6.401300 6.914137 7.210702 5.166158 4.446839 8.621116 6.404510 5.840029 6.690715 4.228687 4.971325 2.534706 2.440269 3.786855 4.236398 0.000000 2.841137 2.189658 2.896692 3.386859 2.182108 2.781229 1.111628 4.304179 2.768754 5.168542 5.086172 4.209455 6.486035 6.420973 7.034208 5.082184 5.011739 8.504236 6.421301 6.363875 6.971600 4.116196 4.177766 2.467650 3.087917 2.634073 3.787460 1.784672 0.000000 5.441779 2.127653 4.914746 4.608564 4.027199 3.424135 2.620767 6.270239 1.116784 6.616511 7.418450 2.139277 7.981807 8.659508 8.916923 3.153424 2.883557 10.357102 4.356270 4.165448 4.765166 4.814875 5.530918 4.700956 4.199966 3.769157 3.700963 2.319327 3.008691 0.000000 4.786217 2.189454 4.657589 4.205371 4.223393 2.762497 2.788890 6.157508 1.112508 6.805723 7.120328 2.171193 8.200059 8.463811 8.949861 2.615719 3.448380 10.437728 4.011447 4.595472 4.821808 4.746374 4.872835 4.899268 4.763752 2.601666 3.045018 3.087924 2.635929 1.783822 0.000000 0.973995 3.277615 2.010269 2.607341 2.646888 2.712201 2.747908 3.227218 4.241131 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AuxInfo=1/0/N:18,21,19,20,16,17,13,14,10,11,4,5,6,7,9,15,12,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:44ONCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s9;s10;s11;s13s14;s12;s12;s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655739 0.000000 1.485035 2.975495 0.000000 2.480984 2.493983 1.555815 0.000000 2.480275 2.492493 1.557037 2.536239 0.000000 3.074762 1.481502 2.571360 1.541655 2.927526 0.000000 3.072435 1.481356 2.571734 2.928366 1.541606 2.443086 0.000000 2.412091 4.358211 1.532116 2.555331 2.549876 3.927457 3.923915 0.000000 4.846905 1.481983 4.398275 3.827581 3.825286 2.467236 2.465398 5.825506 0.000000 3.756488 4.803064 2.560554 3.136822 3.133422 4.540276 4.538793 1.418473 6.275121 0.000000 2.690687 5.544038 2.570753 3.652835 3.643280 4.981795 4.974224 1.415551 6.966223 2.432716 0.000000 5.958251 2.512269 5.359732 4.412732 4.974769 3.079941 3.818710 6.676592 1.526477 6.932440 7.892534 0.000000 4.866428 6.210976 3.863368 4.451816 4.444982 5.909448 5.905155 2.461222 7.679572 1.411058 2.813409 8.294228 0.000000 4.101207 6.798962 3.869108 4.827964 4.816437 6.254279 6.245119 2.456957 8.252933 2.807254 1.412667 9.110548 2.427170 0.000000 5.032484 7.111084 4.404572 5.183383 5.170625 6.676282 6.666793 2.872511 8.592904 2.464529 2.468275 9.316448 1.418768 1.417559 0.000000 6.915528 3.746574 6.510705 5.491167 6.236322 4.057773 4.989609 7.876237 2.556000 8.219609 9.017297 1.416369 9.581164 10.272705 10.554094 0.000000 6.408692 2.960970 5.515291 4.457782 5.146960 3.487580 4.308258 6.612845 2.557533 6.578881 7.932987 1.418071 7.851853 9.014538 9.007183 2.440740 0.000000 6.504918 8.598743 5.923815 6.661885 6.635116 8.169556 8.148634 4.391820 10.080314 3.859595 3.863461 10.764150 2.558969 2.559567 1.519546 12.011559 10.376418 0.000000 8.097776 4.915365 7.592489 6.420133 7.391795 5.109163 6.249003 8.863048 3.859276 9.068486 10.042024 2.460302 10.373756 11.233463 11.411932 1.414372 2.823880 12.822340 0.000000 7.663965 4.341467 6.752254 5.555214 6.493974 4.663077 5.715572 7.755474 3.857220 7.606172 9.074515 2.457712 8.794729 10.089147 9.991840 2.819913 1.412122 11.298266 2.444280 0.000000 8.432734 5.159190 7.701698 6.451848 7.506429 5.366039 6.557450 8.813642 4.371785 8.800200 10.071874 2.846142 10.022529 11.153765 11.159321 2.449998 2.452020 12.497019 1.413688 1.415496 0.000000 3.428963 2.770484 2.185820 1.104684 2.844677 2.163230 3.362734 2.747740 4.096575 2.785467 4.020653 4.436284 4.059712 4.986239 5.032358 5.616861 4.128787 6.441207 6.388032 5.121290 6.179922 0.000000 2.660659 3.447471 2.177891 1.105526 3.489128 2.184128 3.913933 2.816102 4.641503 3.495662 3.592962 5.094623 4.622554 4.695842 5.156457 6.003521 5.164737 6.578234 6.845410 6.115961 6.899028 1.787117 0.000000 2.657569 3.446384 2.177433 3.487875 1.105377 3.913223 2.184198 2.805118 4.639518 3.488457 3.573589 5.911881 4.609241 4.672918 5.132147 7.136882 6.160794 6.529645 8.350116 7.528290 8.524835 3.858169 4.316479 0.000000 3.428152 2.767848 2.185972 2.842946 1.104998 3.359420 2.164569 2.741852 4.093334 2.780702 4.011303 5.030255 4.051335 4.974327 5.018216 6.392795 4.909445 6.411616 7.424409 6.187929 7.341163 2.707391 3.857589 1.788820 0.000000 2.811720 2.156119 2.892023 2.201708 3.370211 1.127170 2.745540 4.318437 2.782718 5.197888 5.127397 3.568334 6.535088 6.479402 7.114521 4.267552 4.295589 8.618561 5.418503 5.435409 5.923337 3.101136 2.498559 4.162291 4.069731 0.000000 4.068309 2.114022 3.520722 2.176049 3.926061 1.104047 3.392826 4.721480 2.649312 5.158342 5.794133 2.669102 6.473287 6.989473 7.311320 3.486653 2.942550 8.760664 4.331894 3.900491 4.509429 2.461015 2.533072 4.959366 4.177267 1.784485 0.000000 4.067096 2.114617 3.521905 3.927969 2.175640 3.394085 1.105852 4.716447 2.647458 5.155217 5.783383 3.989390 6.465501 6.975421 7.295806 5.167488 4.436791 8.726257 6.410578 5.834489 6.695371 4.181420 4.961379 2.533130 2.461817 3.742752 4.213780 0.000000 2.801479 2.161900 2.885044 3.368416 2.194309 2.750059 1.125723 4.306114 2.791812 5.188327 5.109717 4.262972 6.522041 6.459771 7.095162 5.214220 5.024959 8.587444 6.565406 6.412508 7.081254 4.069996 4.160361 2.488753 3.096514 2.571170 3.746816 1.787167 0.000000 5.389103 2.093539 4.899054 4.586752 3.987740 3.392852 2.563986 6.272565 1.109147 6.648295 7.431216 2.159018 8.029801 8.687950 8.978718 3.116325 2.992568 10.442709 4.354864 4.265469 4.822197 4.772925 5.507249 4.647764 4.158071 3.720387 3.690380 2.259906 2.951865 0.000000 4.807208 2.166907 4.702226 4.200868 4.284735 2.730097 2.853187 6.211983 1.120856 6.868591 7.200724 2.169666 8.278731 8.556081 9.059924 2.643192 3.454737 10.571902 4.051597 4.619811 4.862769 4.707801 4.856519 4.980812 4.787080 2.572173 2.956162 3.152370 2.721648 1.784855 0.000000 0.990454 3.220051 2.027273 2.605742 2.680398 2.660218 2.728600 3.278234 4.201553 4.532965 3.678485 5.364196 5.736291 5.089326 5.993962 6.208374 6.002168 7.478013 7.444385 7.268296 7.914588 3.649316 2.851402 2.965702 3.706280 2.119779 3.658806 3.747053 2.204751 4.785199 3.995397 0.000000 4.185679 4.301516 2.771493 2.997073 3.003619 4.225374 4.231364 2.187646 5.717210 1.097410 3.434645 6.238736 2.165577 3.904448 3.447320 7.569222 5.735040 4.723750 8.343375 6.716967 7.973371 2.331452 3.574499 3.582500 2.339305 5.068173 4.730489 4.738327 5.066858 6.043580 6.449251 4.792262 0.000000 2.254484 5.644554 2.756965 3.876007 3.869662 5.006534 5.000360 2.162165 6.972470 3.418882 1.092561 7.992875 3.905937 2.184480 3.459204 9.018516 8.218818 4.742673 10.113504 9.401278 10.290722 4.498328 3.717635 3.703609 4.492518 4.907789 5.872685 5.864702 4.891406 7.468305 7.036467 3.196904 4.334230 0.000000 5.858852 6.766017 4.732020 5.151111 5.147703 6.558613 6.557115 3.449124 8.195044 2.172146 3.910536 8.683711 1.097189 3.425281 2.178328 9.996633 8.076592 2.763868 10.689723 8.913294 10.202010 4.559668 5.372448 5.365110 4.555121 7.298290 7.020215 7.016332 7.288463 8.496685 8.896635 6.683533 2.480347 5.003028 0.000000 4.698763 7.711697 4.741722 5.726002 5.714863 7.108592 7.099029 3.444671 9.138369 3.904646 2.172231 10.041158 3.424805 1.097441 2.175968 11.158034 10.014985 2.763055 12.144999 11.097494 12.121117 5.981749 5.486267 5.463714 5.970494 7.210662 7.856514 7.841925 7.190161 9.585514 9.355403 5.672096 5.001872 2.510385 4.337076 0.000000 6.918553 4.059129 6.740818 5.844550 6.475946 4.324106 5.118433 8.189141 2.757408 8.697013 9.229943 2.178133 10.085500 10.548114 10.962208 1.097659 3.436299 12.451123 2.178402 3.917547 3.442507 6.156702 6.306678 7.282446 6.797057 4.252376 3.904311 5.309665 5.107711 3.278347 2.389722 6.105271 8.144722 9.103209 10.592647 11.370951 0.000000 5.966451 2.640670 4.894068 3.965058 4.438661 3.301325 3.841241 5.857441 2.738190 5.684315 7.228875 2.165517 6.925127 8.237603 8.133806 3.426267 1.095766 9.472589 3.919474 2.188917 3.451283 3.464770 4.790343 5.452778 4.030304 4.280138 2.984757 3.943160 4.735157 3.047618 3.788769 5.704214 4.778419 7.620014 7.098274 9.271942 4.331087 0.000000 6.803555 9.219977 6.421849 7.140788 7.291904 8.657278 8.777554 4.912194 10.698109 4.614393 4.123257 11.395066 3.430076 2.730599 2.181838 12.587131 11.075166 1.104535 13.407261 11.992170 13.134892 7.030738 6.906785 7.168028 7.194474 9.001689 9.239386 9.432622 9.112939 11.126374 11.105993 7.784252 5.554745 4.832939 3.754752 2.527237 12.976692 10.224487 0.000000 7.164689 8.908589 6.418734 6.961132 7.112332 8.478908 8.599359 4.913319 10.378236 4.117436 4.621328 10.927350 2.725352 3.434127 2.182593 12.180684 10.404426 1.104565 12.889983 11.219547 12.448787 6.580329 6.875298 7.131678 6.750626 9.033106 8.961697 9.156451 9.142344 10.753737 10.949585 8.108268 4.804170 5.574293 2.519312 3.759895 12.704355 9.481696 1.787137 0.000000 6.953436 9.031143 6.390208 7.293561 6.895017 8.751662 8.434817 4.887573 10.502605 4.356366 4.354189 11.271428 3.094038 3.086322 2.179081 12.561556 10.899369 1.107792 13.422467 11.874837 13.109333 7.083035 7.329525 6.638180 6.643256 9.198273 9.418491 8.905160 8.870902 10.761985 11.009336 7.927693 5.179061 5.189660 3.207529 3.192290 12.985443 9.952900 1.780688 1.780980 0.000000 8.904663 5.864640 8.511358 7.330964 8.355027 5.979920 7.158956 9.813052 4.733099 10.079705 10.943606 3.450132 11.388360 12.158632 12.389947 2.178605 3.919898 13.807718 1.096037 3.439528 2.179837 7.367698 7.676153 9.289219 8.450962 6.150181 5.190511 7.325582 7.366699 5.208032 4.733672 8.194886 9.387400 10.952507 11.728478 13.038750 2.504861 5.015440 14.356786 13.887174 14.429084 0.000000 8.197475 4.997710 7.145935 5.947343 6.905251 5.295856 6.319721 7.976605 4.732348 7.635071 9.324571 3.448442 8.713871 10.223703 9.976669 3.916152 2.176374 11.196516 3.438374 1.096249 2.179935 5.328898 6.493355 7.945811 6.444150 6.180295 4.545172 6.414885 7.126266 5.076372 5.585314 7.912630 6.679062 9.763289 8.699821 11.260807 5.013780 2.523028 11.928637 11.014172 11.775392 4.346826 0.000000 9.441222 6.225246 8.683771 7.380384 8.533969 6.367497 7.632841 9.733312 5.467613 9.647152 10.992128 3.942053 10.814228 12.027307 11.973540 3.444277 3.445533 13.266475 2.181523 2.183530 1.095911 7.044963 7.761548 9.566258 8.319589 6.928898 5.453226 7.764025 8.171501 5.893557 5.938029 8.944073 8.796452 11.242165 10.928315 12.999111 4.348590 4.359979 13.901812 13.151757 13.907256 2.514142 2.514011 0.000000 0.8006595 0.1172585 0.1088201 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= 246 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12529 LenP2D= 39485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.39D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.232493108497 -866.362137610308 -0.129644501811 -866.593171286243 -0.231033675936 -866.598300481864 -0.005129195621 -866.605562904076 -0.007262422212 -866.605832459065 -0.000269554989 -866.605862328074 -0.000029869009 -866.605865828490 -0.000003500416 -866.605867655585 -0.000001827096 -866.605868088732 -0.000000433147 -866.605868005319 0.000000083413 -866.605868290666 -0.000000285346 -866.605868294534 -0.000000003868 -866.605868294826 -0.000000000292 -866.605868294870 -0.000000000045 -866.605868294861 0.000000000009 -866.605868295 16 8.627563194457e+02 -5.191245408564e+03 1.873882122624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.07529907e-01 -1.46103594e-01 -8.81081265e-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 38 39 40 41 42 43 44 8 7 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 1 1 1 1 1 0.011643565 -0.011603220 0.013519244 -0.003051312 -0.016717486 0.007664777 0.003660119 0.002910135 -0.001593446 -0.001927155 0.011200743 -0.001896398 0.001186098 0.001635321 -0.011529749 -0.005181152 0.011346302 -0.010273537 -0.003556630 0.011514907 -0.009403273 -0.008423622 -0.002932213 0.000484290 0.006125099 0.003472210 -0.011596698 -0.005688626 0.001324045 -0.003688241 0.000658556 -0.010413693 0.009129770 0.003418320 -0.011204221 0.002351719 -0.000430413 0.002210776 -0.001973317 0.001096332 0.000189560 0.000301371 0.006274376 0.004371330 0.000251950 -0.000820698 -0.002186958 0.001483202 0.005919999 0.000919342 -0.006385947 0.010395675 0.004764509 -0.002026874 -0.008548547 -0.000550589 0.007250592 0.001188052 0.007995983 -0.005493118 -0.006884381 0.007575044 0.001626848 -0.001806888 -0.002702071 -0.000007933 0.001369090 -0.002186180 -0.000436174 0.000691346 0.000728575 0.002341807 -0.002433784 -0.000612401 0.001959487 -0.001473931 -0.007288875 0.002830557 0.003659902 -0.005199143 -0.000792451 0.000588071 0.000744316 0.004011361 -0.002182268 -0.003539961 0.005805372 0.004345341 0.000765089 0.003341994 0.000670144 -0.000984333 0.003571293 -0.012466798 -0.005629414 0.002931591 -0.003898161 0.001803582 -0.002609404 -0.001700011 0.001248741 -0.001519772 0.001357135 0.004845755 -0.003705911 0.005349029 -0.001010096 0.002851486 0.000529179 -0.005544445 0.003024542 0.002637977 -0.000861361 -0.001183278 0.002362066 -0.001196815 0.003611551 -0.001085024 0.003955659 -0.002214420 0.003745566 -0.001597976 -0.003641579 -0.003911994 -0.000063387 0.003571601 0.000279960 0.004270293 -0.002816463 -0.003679599 0.004232619 0.000871578 0.016717486 0.005234023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -866.613593137163 -866.613739788156 -0.000146650993 -866.613740157009 -0.000000368854 -866.613884230196 -0.000144073187 -866.613884640023 -0.000000409827 -866.613884867172 -0.000000227149 -866.613885086794 -0.000000219622 -866.613885108591 -0.000000021797 -866.613885109076 -0.000000000485 -866.613885109164 -0.000000000088 -866.613885109168 -0.000000000004 -866.613885109 11 8.620378852542e+02 -5.159413678228e+03 1.858313745017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753960 -13.996352 -9.959787 -9.928766 -9.925908 -9.922922 -9.913703 -9.906520 -9.905717 -9.905374 -9.905074 -9.904845 -9.901911 -9.899794 -9.896327 -9.894220 -9.893710 -9.893622 -9.891626 -9.888113 -9.886130 -0.925329 -0.850634 -0.775083 -0.770058 -0.726078 -0.698041 -0.687574 -0.676849 -0.671864 -0.662066 -0.630779 -0.602562 -0.571967 -0.562335 -0.544714 -0.540150 -0.521985 -0.509986 -0.490822 -0.461773 -0.457584 -0.439513 -0.425603 -0.420038 -0.410775 -0.402163 -0.400620 -0.393655 -0.390322 -0.380899 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15.956317 15.955055 15.953880 15.954497 15.954329 15.954785 15.955739 15.955689 15.954843 15.954351 15.956191 2.457769 1.730373 1.492663 1.500938 1.550181 1.534306 1.434869 1.579441 1.607175 1.604952 1.515644 1.574019 1.397618 1.589411 1.435978 1.422614 1.484745 1.412307 1.468818 1.051314 1.062739 1.303352 1.236082 1.226366 1.268294 1.137977 1.248881 1.344387 1.257394 1.307992 1.280303 1.298815 0.930483 1.201233 1.248767 1.281981 1.199680 1.192023 1.326182 1.300937 1.094606 1.251604 1.272691 1.357816 1.392689 1.554988 1.353448 1.557216 1.785893 1.128615 1.664778 1.456730 1.332085 1.326039 1.662157 1.371603 1.392380 1.376811 1.454988 1.482433 1.248073 1.455843 1.268985 1.188119 1.516622 1.327436 1.465753 1.416745 1.270282 1.208276 1.280922 1.123816 1.215574 1.230068 1.219275 1.106043 1.409724 1.375017 1.290949 1.274530 1.275742 1.243896 1.361485 1.102243 1.252902 1.416624 1.423643 1.335606 1.174834 1.091256 1.177471 1.221960 1.148007 1.533293 1.502891 1.425537 1.291532 1.597351 1.443928 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2.910242 2.965757 3.957836 5.146006 57.408154 57.408690 57.410269 57.412523 57.406401 57.405093 57.413739 57.408595 57.403374 57.403117 57.386097 57.390427 57.391647 57.388832 57.395949 57.386152 57.397832 57.381218 57.382791 80.073318 105.844193 8.620378852542D+02 PT3724.400S Fri Nov 3 11:13:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N 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 H H H H H -0.483711 -0.075693 0.189359 -0.498473 -0.486305 -0.407159 -0.404256 0.402198 -0.498760 -0.408418 -0.397085 0.459621 -0.438718 -0.398461 0.464928 -0.465679 -0.372020 -0.826872 -0.224442 -0.233140 -0.249225 0.223696 0.230301 0.228713 0.220408 0.181631 0.248978 0.223093 0.176721 0.221416 0.197693 0.328829 0.231653 0.294084 0.233582 0.233505 0.239962 0.265265 0.225089 0.223966 0.233878 0.228544 0.229625 0.231680 0.00000 -9.92292 -9.91370 -9.90652 -9.90572 -9.90537 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3.04773 -0.76492 0.01406 -0.16354 0.47664 0.05458 0.04499 0.07586 0.23268 -2.00861 0.80764 0.28810 -0.03550 -0.08269 0.05259 0.04488 -0.10739 0.00302 -0.03641 -0.00635 -0.00245 0.03004 -0.02237 -0.03296 -0.04890 0.02161 -0.02277 0.01619 0.00886 0.00057 -0.03492 0.00151 0.00643 -0.00057 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13235 0.85941 0.94213 0.93490 1.10625 1.14488 1.18535 0.35873 0.38972 0.42898 1.15940 0.83086 0.83060 0.75554 0.89511 1.07573 1.04052 0.05118 0.24976 0.17610 1.17449 0.81380 0.73918 0.55358 0.90289 0.79268 0.80294 0.06634 -0.00151 -0.01005 1.17428 0.81411 0.72350 0.64011 0.85565 0.88662 0.92762 0.05732 0.15450 0.24987 1.17428 0.81410 0.72345 0.64180 0.87248 0.91615 0.87965 0.08687 0.21398 0.14412 1.17432 0.81417 0.72793 0.64958 0.90315 0.91520 0.81424 0.11023 0.21693 0.08559 1.17433 0.81417 0.72922 0.64025 0.86121 0.84684 0.92144 0.07131 0.12240 0.22685 1.17438 0.81385 0.75195 0.43925 0.89634 0.85203 0.84165 -0.18463 -0.01789 0.01900 1.17431 0.81412 0.72982 0.67870 0.80108 0.89486 0.94848 0.04727 0.14433 0.24820 1.17436 0.81400 0.74966 0.53754 0.92634 0.85395 0.83873 0.16861 0.14515 0.19075 1.17438 0.81400 0.75158 0.56497 0.90265 0.86772 0.84249 0.01701 0.23364 0.23930 1.17442 0.81396 0.75669 0.40081 0.87566 0.88609 0.81593 -0.06834 -0.13656 0.03470 1.17439 0.81402 0.74922 0.56018 0.90959 0.86309 0.83994 0.05248 0.23569 0.22075 1.17439 0.81403 0.74984 0.55462 0.92515 0.84781 0.83761 0.17989 0.12637 0.17062 1.17443 0.81406 0.75753 0.39479 0.89623 0.84389 0.82968 -0.13501 -0.02646 0.01156 1.17439 0.81406 0.75093 0.55619 0.88024 0.90867 0.82309 0.11595 0.20359 0.22109 1.17438 0.81401 0.75135 0.55871 0.90457 0.89180 0.81648 0.18523 0.05071 0.22888 1.17420 0.81432 0.72359 0.72870 0.88629 0.91660 0.92623 0.17313 0.22774 0.24088 1.17442 0.81415 0.75545 0.51996 0.89188 0.89131 0.81894 0.16585 -0.00724 0.19604 1.17442 0.81414 0.75494 0.52545 0.87579 0.91252 0.81431 0.01931 0.15404 0.18362 1.17442 0.81417 0.75510 0.53444 0.88577 0.90456 0.81139 0.11355 0.10465 0.14731 0.51292 0.26683 0.51011 0.25914 0.51027 0.26117 0.51313 0.26992 0.51081 0.31939 0.51466 0.23469 0.51606 0.25866 0.51073 0.32120 0.51238 0.26276 0.51155 0.29647 0.48843 0.18485 0.51757 0.25978 0.51171 0.19888 0.51695 0.25714 0.51663 0.25790 0.51633 0.25195 0.51245 0.22413 0.51013 0.26589 0.51043 0.26695 0.50718 0.25935 0.51626 0.25884 0.51627 0.25884 0.51596 0.25632 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N 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 H H H H H -0.482706 -0.064816 0.165657 -0.483582 -0.466867 -0.411341 -0.408019 0.414068 -0.481169 -0.399087 -0.407743 0.446635 -0.419351 -0.380333 0.439312 -0.448205 -0.376129 -0.811677 -0.220762 -0.228537 -0.245365 0.220250 0.230750 0.228564 0.216947 0.169797 0.250653 0.225282 0.168064 0.224864 0.191975 0.326719 0.222655 0.289411 0.225910 0.225469 0.231716 0.263422 0.223974 0.222614 0.233473 0.224894 0.224896 0.227719 0.00000 -5.92457918e-01 -5.00227840e-02 -1.57373262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5059 -0.1271 -0.4000 1.5633 -119.5237 -119.3765 -125.6242 5.4928 -6.5734 -3.8758 1.9844 2.1316 -4.1161 5.4928 -6.5734 -3.8758 21.4071 11.0109 -1.7053 -29.9608 36.3771 27.9667 -4.0436 -1.0717 -11.4336 -1.3474 -10598.7491 -1348.6586 -654.6940 -57.4535 -40.7872 -48.1471 82.7135 192.9774 111.5429 -2029.3024 -2040.0728 -315.1024 -36.9986 54.2216 17.7653 0 -866.6138851 7.796E-9 2.653E-5 1.4753862,1.5847973,-3.0601835,4.0837925,-4.8871528,-2.8815342 C01 [X(C19H23N1O1)] -0.5924579 -0.0500228 -0.1573733 @ 0.000051857 -0.000034367 0.000032710 -0.000009037 0.000064550 -0.000037112 0.000079373 0.000050226 -0.000018931 -0.000021147 0.000019545 0.000055450 -0.000005511 -0.000049405 -0.000033474 0.000070035 0.000075222 0.000008070 0.000049168 0.000005268 -0.000043173 -0.000033921 -0.000001121 -0.000024451 -0.000092235 -0.000001967 -0.000032561 0.000022288 0.000004126 0.000004452 0.000052478 0.000020784 0.000008705 0.000038731 -0.000028284 -0.000018634 -0.000033427 -0.000023323 0.000017761 -0.000042083 0.000013725 -0.000017959 -0.000000198 -0.000008992 0.000014618 -0.000034207 0.000033978 -0.000019734 -0.000022436 0.000012391 0.000022949 0.000041698 0.000032074 -0.000004252 0.000026704 -0.000037225 0.000006275 -0.000028432 -0.000019421 0.000023176 0.000030688 -0.000007595 -0.000024293 -0.000001123 -0.000014658 -0.000039181 -0.000017437 -0.000012591 -0.000017234 -0.000020579 0.000013038 0.000009668 -0.000011119 0.000037326 0.000018768 -0.000009370 -0.000044667 0.000023273 0.000005825 -0.000019785 0.000015560 0.000009770 -0.000010550 0.000000457 -0.000009871 -0.000019146 0.000029565 -0.000005017 -0.000008167 0.000003224 0.000010116 -0.000010913 0.000026237 -0.000047508 -0.000007433 0.000007011 0.000011251 0.000009266 0.000002111 -0.000001552 0.000007235 -0.000006600 -0.000002703 0.000006861 0.000004822 -0.000003067 0.000004129 0.000005324 0.000004926 -0.000004841 -0.000007332 -0.000003245 -0.000004639 -0.000006006 -0.000021818 -0.000003461 -0.000001387 -0.000017306 -0.000008757 0.000007310 -0.000022301 0.000008200 0.000013461 0.000008668 -0.000006187 -0.000010839 0.000000548 -0.000015537 0.000002631 0.000002525 -0.000014913 -0.000000434 258.20939999999985 AuxInfo=1/0/N:18,21,19,20,16,17,13,14,10,11,4,5,6,7,9,15,12,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:44ONCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s9;s10;s11;s13s14;s12;s12;s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000198608 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:18,21,19,20,16,17,13,14,10,11,4,5,6,7,9,15,12,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:44ONCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s9;s10;s11;s13s14;s12;s12;s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1571.inp" -scrdir="/scratch/" chk=000198608-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 000198608 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 16 14 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000286 0.000064 0.093381 0.025558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.048289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.4481865561 256 596 256 76 76 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:18,21,19,20,16,17,13,14,10,11,4,5,6,7,9,15,12,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:44ONCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s9;s10;s11;s13s14;s12;s12;s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655739 0.000000 1.485035 2.975495 0.000000 2.480984 2.493983 1.555815 0.000000 2.480275 2.492493 1.557038 2.536239 0.000000 3.074762 1.481503 2.571359 1.541655 2.927526 0.000000 3.072434 1.481355 2.571734 2.928366 1.541606 2.443086 0.000000 2.412091 4.358211 1.532116 2.555331 2.549876 3.927457 3.923915 0.000000 4.846904 1.481983 4.398275 3.827581 3.825286 2.467236 2.465397 5.825506 0.000000 3.756488 4.803064 2.560554 3.136822 3.133422 4.540276 4.538793 1.418473 6.275121 0.000000 2.690687 5.544037 2.570753 3.652835 3.643281 4.981795 4.974225 1.415551 6.966223 2.432717 0.000000 5.958251 2.512269 5.359732 4.412732 4.974769 3.079941 3.818709 6.676593 1.526478 6.932440 7.892534 0.000000 4.866428 6.210976 3.863368 4.451816 4.444982 5.909447 5.905155 2.461221 7.679572 1.411058 2.813409 8.294228 0.000000 4.101207 6.798961 3.869108 4.827963 4.816436 6.254279 6.245119 2.456957 8.252932 2.807254 1.412667 9.110548 2.427170 0.000000 5.032484 7.111084 4.404572 5.183383 5.170625 6.676283 6.666793 2.872511 8.592904 2.464530 2.468275 9.316449 1.418769 1.417559 0.000000 6.915527 3.746574 6.510704 5.491167 6.236321 4.057773 4.989608 7.876237 2.556000 8.219608 9.017296 1.416368 9.581163 10.272704 10.554094 0.000000 6.408692 2.960970 5.515291 4.457783 5.146960 3.487580 4.308258 6.612845 2.557534 6.578881 7.932987 1.418071 7.851853 9.014538 9.007183 2.440739 0.000000 6.504918 8.598743 5.923815 6.661885 6.635116 8.169556 8.148634 4.391819 10.080314 3.859595 3.863462 10.764150 2.558969 2.559567 1.519546 12.011558 10.376418 0.000000 8.097775 4.915365 7.592489 6.420133 7.391795 5.109163 6.249003 8.863047 3.859276 9.068485 10.042024 2.460301 10.373756 11.233462 11.411932 1.414372 2.823879 12.822340 0.000000 7.663965 4.341468 6.752254 5.555214 6.493973 4.663078 5.715572 7.755475 3.857220 7.606172 9.074516 2.457712 8.794729 10.089147 9.991841 2.819912 1.412122 11.298267 2.444280 0.000000 8.432733 5.159190 7.701698 6.451848 7.506428 5.366039 6.557450 8.813642 4.371785 8.800200 10.071873 2.846142 10.022528 11.153765 11.159321 2.449999 2.452019 12.497018 1.413688 1.415495 0.000000 3.428963 2.770484 2.185819 1.104684 2.844676 2.163230 3.362734 2.747741 4.096574 2.785467 4.020653 4.436284 4.059711 4.986238 5.032359 5.616860 4.128786 6.441207 6.388031 5.121290 6.179922 0.000000 2.660659 3.447470 2.177890 1.105525 3.489127 2.184127 3.913932 2.816103 4.641502 3.495662 3.592962 5.094622 4.622553 4.695843 5.156457 6.003520 5.164737 6.578234 6.845409 6.115961 6.899028 1.787117 0.000000 2.657569 3.446384 2.177434 3.487875 1.105377 3.913222 2.184198 2.805117 4.639517 3.488457 3.573589 5.911881 4.609241 4.672917 5.132147 7.136881 6.160794 6.529646 8.350116 7.528289 8.524834 3.858168 4.316479 0.000000 3.428151 2.767848 2.185972 2.842946 1.104997 3.359420 2.164568 2.741852 4.093334 2.780702 4.011303 5.030256 4.051335 4.974326 5.018216 6.392794 4.909445 6.411616 7.424409 6.187930 7.341162 2.707391 3.857588 1.788819 0.000000 2.811719 2.156119 2.892023 2.201708 3.370211 1.127171 2.745539 4.318438 2.782718 5.197889 5.127397 3.568334 6.535088 6.479402 7.114521 4.267552 4.295589 8.618561 5.418503 5.435410 5.923337 3.101136 2.498558 4.162290 4.069731 0.000000 4.068309 2.114022 3.520722 2.176050 3.926061 1.104047 3.392825 4.721480 2.649312 5.158342 5.794133 2.669102 6.473287 6.989473 7.311321 3.486652 2.942550 8.760664 4.331893 3.900491 4.509429 2.461016 2.533072 4.959365 4.177267 1.784485 0.000000 4.067096 2.114617 3.521906 3.927970 2.175640 3.394085 1.105853 4.716448 2.647457 5.155217 5.783384 3.989390 6.465502 6.975421 7.295806 5.167487 4.436791 8.726257 6.410578 5.834489 6.695371 4.181420 4.961379 2.533130 2.461818 3.742753 4.213780 0.000000 2.801478 2.161900 2.885044 3.368415 2.194308 2.750059 1.125723 4.306114 2.791812 5.188326 5.109716 4.262973 6.522040 6.459770 7.095162 5.214220 5.024960 8.587443 6.565406 6.412508 7.081254 4.069996 4.160360 2.488752 3.096513 2.571170 3.746816 1.787168 0.000000 5.389103 2.093539 4.899054 4.586753 3.987740 3.392852 2.563985 6.272566 1.109147 6.648295 7.431216 2.159019 8.029801 8.687950 8.978718 3.116325 2.992569 10.442709 4.354864 4.265469 4.822197 4.772925 5.507248 4.647764 4.158072 3.720388 3.690380 2.259906 2.951866 0.000000 4.807207 2.166906 4.702225 4.200867 4.284734 2.730097 2.853186 6.211982 1.120856 6.868590 7.200723 2.169666 8.278730 8.556081 9.059924 2.643191 3.454737 10.571902 4.051597 4.619811 4.862769 4.707800 4.856518 4.980811 4.787080 2.572172 2.956161 3.152370 2.721648 1.784855 0.000000 0.990454 3.220051 2.027272 2.605742 2.680399 2.660219 2.728601 3.278234 4.201553 4.532965 3.678484 5.364197 5.736291 5.089325 5.993962 6.208374 6.002168 7.478012 7.444385 7.268297 7.914588 3.649316 2.851402 2.965702 3.706279 2.119779 3.658806 3.747054 2.204751 4.785200 3.995397 0.000000 4.185679 4.301515 2.771493 2.997073 3.003619 4.225373 4.231364 2.187646 5.717210 1.097410 3.434646 6.238735 2.165577 3.904448 3.447320 7.569221 5.735040 4.723750 8.343374 6.716967 7.973370 2.331451 3.574499 3.582501 2.339305 5.068173 4.730488 4.738327 5.066857 6.043580 6.449251 4.792262 0.000000 2.254485 5.644554 2.756965 3.876007 3.869663 5.006534 5.000361 2.162165 6.972471 3.418882 1.092561 7.992876 3.905937 2.184480 3.459204 9.018516 8.218819 4.742673 10.113504 9.401279 10.290722 4.498328 3.717635 3.703610 4.492518 4.907789 5.872686 5.864704 4.891406 7.468305 7.036467 3.196904 4.334230 0.000000 5.858852 6.766017 4.732020 5.151111 5.147703 6.558613 6.557115 3.449123 8.195044 2.172146 3.910536 8.683711 1.097189 3.425280 2.178328 9.996633 8.076592 2.763868 10.689722 8.913294 10.202009 4.559667 5.372448 5.365110 4.555121 7.298290 7.020215 7.016332 7.288462 8.496685 8.896635 6.683532 2.480348 5.003028 0.000000 4.698763 7.711697 4.741723 5.726002 5.714863 7.108593 7.099029 3.444671 9.138370 3.904646 2.172232 10.041158 3.424806 1.097442 2.175968 11.158034 10.014986 2.763055 12.144999 11.097495 12.121118 5.981750 5.486268 5.463715 5.970494 7.210663 7.856515 7.841926 7.190161 9.585515 9.355403 5.672096 5.001873 2.510385 4.337076 0.000000 6.918552 4.059129 6.740817 5.844550 6.475945 4.324106 5.118432 8.189141 2.757408 8.697013 9.229942 2.178133 10.085499 10.548113 10.962208 1.097660 3.436299 12.451123 2.178403 3.917547 3.442507 6.156701 6.306678 7.282445 6.797056 4.252375 3.904310 5.309664 5.107711 3.278346 2.389722 6.105271 8.144721 9.103209 10.592647 11.370951 0.000000 5.966450 2.640670 4.894068 3.965058 4.438660 3.301325 3.841240 5.857441 2.738190 5.684315 7.228875 2.165517 6.925127 8.237603 8.133806 3.426266 1.095767 9.472589 3.919474 2.188917 3.451283 3.464769 4.790343 5.452777 4.030304 4.280138 2.984757 3.943159 4.735157 3.047619 3.788769 5.704214 4.778418 7.620015 7.098274 9.271942 4.331087 0.000000 6.803556 9.219977 6.421849 7.140788 7.291904 8.657278 8.777554 4.912194 10.698109 4.614393 4.123257 11.395067 3.430077 2.730599 2.181838 12.587130 11.075166 1.104536 13.407260 11.992171 13.134891 7.030739 6.906785 7.168028 7.194473 9.001689 9.239387 9.432622 9.112939 11.126374 11.105993 7.784252 5.554745 4.832939 3.754752 2.527237 12.976692 10.224487 0.000000 7.164690 8.908590 6.418735 6.961133 7.112333 8.478908 8.599359 4.913319 10.378236 4.117437 4.621329 10.927351 2.725353 3.434128 2.182594 12.180684 10.404427 1.104565 12.889983 11.219548 12.448787 6.580329 6.875299 7.131679 6.750627 9.033107 8.961698 9.156452 9.142345 10.753738 10.949585 8.108268 4.804171 5.574294 2.519313 3.759896 12.704355 9.481696 1.787137 0.000000 6.953436 9.031143 6.390208 7.293561 6.895017 8.751662 8.434817 4.887573 10.502604 4.356366 4.354189 11.271428 3.094038 3.086322 2.179080 12.561555 10.899369 1.107792 13.422466 11.874837 13.109332 7.083035 7.329525 6.638180 6.643256 9.198273 9.418491 8.905160 8.870901 10.761985 11.009335 7.927693 5.179062 5.189660 3.207529 3.192290 12.985443 9.952900 1.780688 1.780980 0.000000 8.904662 5.864640 8.511357 7.330964 8.355026 5.979919 7.158955 9.813051 4.733099 10.079705 10.943605 3.450132 11.388360 12.158632 12.389947 2.178605 3.919897 13.807718 1.096037 3.439528 2.179838 7.367698 7.676152 9.289218 8.450962 6.150181 5.190510 7.325581 7.366699 5.208032 4.733672 8.194886 9.387399 10.952507 11.728478 13.038750 2.504862 5.015440 14.356786 13.887174 14.429083 0.000000 8.197475 4.997710 7.145935 5.947343 6.905250 5.295856 6.319720 7.976605 4.732348 7.635070 9.324571 3.448441 8.713871 10.223703 9.976669 3.916152 2.176374 11.196516 3.438374 1.096249 2.179934 5.328898 6.493354 7.945810 6.444150 6.180295 4.545172 6.414885 7.126266 5.076372 5.585314 7.912631 6.679062 9.763290 8.699821 11.260808 5.013780 2.523028 11.928637 11.014172 11.775391 4.346826 0.000000 9.441222 6.225247 8.683771 7.380384 8.533969 6.367497 7.632841 9.733313 5.467614 9.647152 10.992128 3.942053 10.814227 12.027307 11.973541 3.444278 3.445532 13.266475 2.181523 2.183530 1.095911 7.044963 7.761548 9.566258 8.319589 6.928899 5.453227 7.764025 8.171501 5.893557 5.938029 8.944074 8.796452 11.242166 10.928315 12.999112 4.348591 4.359979 13.901813 13.151757 13.907256 2.514143 2.514011 0.000000 C19H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:18,21,19,20,16,17,13,14,10,11,4,5,6,7,9,15,12,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:44ONCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s2;s8;s8;s9;s10;s11;s13s14;s12;s12;s15;s16;s17;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8006595 0.1172585 0.1088201 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= 14878 NPrTT= 75201 LenC2= 12529 LenP2D= 39485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.39D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.260218504866 -866.380091808160 -0.119873303294 -866.598982779300 -0.218890971140 -866.605056879892 -0.006074100591 -866.613470919186 -0.008414039295 -866.613800307075 -0.000329387889 -866.613830325842 -0.000030018767 -866.613834959313 -0.000004633471 -866.613807384636 0.000027574677 -866.613807643552 -0.000000258916 -866.613807725253 -0.000000081701 -866.613807952075 -0.000000226822 -866.613807961289 -0.000000009213 -866.613807961441 -0.000000000153 -866.613807961450 -0.000000000009 -866.613807961509 -0.000000000058 -866.613807962 16 8.620383923050e+02 -5.159414341676e+03 1.858313954853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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=549589999. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.86D+02 9.46D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 9.84D+01 1.58D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.36D-01 4.50D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.24D-05 1.01D-03. 73 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.23D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.34D-12 7.09D-08. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 8.51D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 607 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.470 -5.183 203.218 -12.125 12.681 140.479 429.893 -4.408 407.536 -26.413 51.290 249.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4140S Fri Nov 3 11:31:10 2017 -18.75397 -13.99632 -9.95979 -9.92876 -9.92589 -9.92291 -9.91370 -9.90652 -9.90572 -9.90537 -9.90507 -9.90484 -9.90191 -9.89979 -9.89633 -9.89422 -9.89371 -9.89362 -9.89162 -9.88811 -9.88613 -0.92534 -0.85063 -0.77509 -0.77005 -0.72608 -0.69804 -0.68758 -0.67685 -0.67186 -0.66207 -0.63078 -0.60256 -0.57197 -0.56233 -0.54471 -0.54015 -0.52198 -0.50998 -0.49082 -0.46177 -0.45758 -0.43951 -0.42560 -0.42004 -0.41077 -0.40216 -0.40062 -0.39366 -0.39032 -0.38090 -0.37308 -0.36800 -0.36529 -0.36029 -0.35770 -0.35596 -0.34056 -0.33083 -0.32432 -0.31802 -0.31443 -0.31302 -0.30432 -0.29719 -0.29596 -0.29360 -0.28567 -0.28021 -0.26358 -0.22514 -0.21981 -0.21862 -0.21335 -0.20004 -0.17419 -0.03844 -0.03713 -0.02800 -0.02334 0.03387 0.07806 0.08720 0.09152 0.09419 0.09895 0.10231 0.10702 0.10891 0.11248 0.11745 0.12714 0.13258 0.13393 0.13833 0.14148 0.14654 0.15140 0.15821 0.16072 0.16436 0.16521 0.16929 0.17443 0.17743 0.18093 0.18285 0.18905 0.19912 0.20258 0.20769 0.21254 0.21465 0.22021 0.22796 0.23711 0.23848 0.24118 0.24363 0.25581 0.26077 0.27115 0.27469 0.27862 0.28081 0.29256 0.29766 0.30794 0.31719 0.32001 0.32504 0.32848 0.33600 0.34143 0.34182 0.34638 0.35412 0.35673 0.36873 0.37017 0.37267 0.37497 0.38355 0.38619 0.39241 0.39512 0.40393 0.40430 0.41030 0.41650 0.41745 0.42222 0.42443 0.43215 0.43951 0.44862 0.45057 0.45861 0.46187 0.47353 0.48797 0.49628 0.50402 0.51270 0.52127 0.52833 0.53233 0.53954 0.56458 0.57008 0.59705 0.60432 0.61408 0.62262 0.62952 0.63328 0.64289 0.65524 0.66749 0.68222 0.71841 0.72232 0.75096 0.75997 0.78052 0.79193 0.80276 0.81304 0.84153 0.85239 0.86339 0.88037 0.90096 0.90457 0.91457 0.92684 0.94219 0.95524 0.95745 0.97633 0.98168 0.99053 1.00094 1.01083 1.01511 1.04036 1.04604 1.06114 1.06568 1.06804 1.08757 1.09748 1.11475 1.12539 1.14451 1.15355 1.16507 1.17356 1.18286 1.20747 1.21031 1.23781 1.26126 1.26920 1.29007 1.32495 1.33679 1.37432 1.39149 1.42267 1.48345 1.49265 1.49673 1.58439 1.80521 22.32229 22.35688 22.51531 22.53877 22.55752 22.57670 22.58601 22.59052 22.61372 22.63176 22.65532 22.66804 22.67580 22.68331 22.69272 22.70995 22.72812 22.77840 22.80395 31.54390 41.57221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N 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 H H H H H -0.482758 -0.064792 0.165978 -0.483716 -0.466954 -0.411159 -0.407888 0.414023 -0.481254 -0.398916 -0.407767 0.446705 -0.419298 -0.380344 0.439280 -0.448145 -0.376260 -0.811631 -0.220731 -0.228504 -0.245358 0.220210 0.230737 0.228553 0.216901 0.169705 0.250618 0.225262 0.167993 0.224893 0.191968 0.326691 0.222585 0.289424 0.225892 0.225440 0.231681 0.263423 0.223961 0.222603 0.233460 0.224884 0.224890 0.227717 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 O N C C C C C C C C C C C C C C C C C C C -0.156067 -0.064792 0.165978 -0.032770 -0.021500 0.009164 -0.014633 0.414023 -0.064393 -0.176331 -0.118343 0.446705 -0.193406 -0.154904 0.439280 -0.216464 -0.112837 -0.131608 0.004153 -0.003615 -0.017641 0.00000 5.86804905e-01 6.76179734e-03 1.83822371e-01 2.87469694e+02 -5.18297909e+00 2.03218241e+02 -1.21252882e+01 1.26805429e+01 1.40479358e+02 -29.8480 -12.7945 -6.0431 -0.0008 -0.0006 0.0004 3.0488 24.0471 28.0745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.7367 24.0261 28.0138 33.9719 52.3660 76.0045 86.3589 147.3434 168.6400 173.4601 188.8366 207.7552 246.0655 252.7250 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