Gaussian 09 GINC-KIMIK2032 CBGUSER 000171282 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:21,22,15,18,20,13,17,14,19,8,11,6,5,7,10,9,3,16,4,12,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:45ONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s6s7;s4;s5;s2;s9s10;s7;s9;s11;s1s12;s10;s13s14;s16;s17s19;s15;s1;s3;s5;s5;s6;s6;s8;s8;s11;s11;s13;s14;s15;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27971.inp" -scrdir="/scratch/" chk=000171282.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000171282 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 16 14 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 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 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 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 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 R47 R48 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 16 22 3 6 11 4 5 23 7 9 10 24 25 8 26 27 8 13 28 29 12 14 12 17 15 30 31 16 18 32 18 33 21 34 35 19 20 36 37 20 38 39 40 41 42 43 44 45 1.3656 1.4249 1.4861 1.4718 1.4668 1.5324 1.5458 1.1011 1.4088 1.4182 1.5124 1.0946 1.098 1.5258 1.0904 1.0989 1.5033 1.398 1.0977 1.0969 1.4809 1.4066 1.4117 1.4034 1.5266 1.0977 1.0937 1.4063 1.3894 1.0869 1.3954 1.0839 1.521 1.0966 1.0917 1.3981 1.3913 1.0871 1.0863 1.39 1.0872 1.0858 1.0948 1.0947 1.0947 1.0944 1.0934 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 16 3 3 6 2 2 2 4 4 5 3 3 7 3 3 3 10 10 24 2 2 2 8 8 26 4 4 8 6 6 6 7 7 28 4 4 12 5 5 12 2 2 2 15 15 30 9 9 10 7 7 18 9 9 18 11 11 11 21 21 34 1 1 12 10 10 20 13 13 14 16 16 20 17 17 19 15 15 15 40 40 41 1 1 1 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 6 11 11 4 5 23 5 23 23 7 9 9 10 24 25 24 25 25 8 26 27 26 27 27 8 13 13 7 28 29 28 29 29 12 14 14 12 17 17 15 30 31 30 31 31 10 16 16 18 32 32 18 33 33 21 34 35 34 35 35 12 19 19 20 36 36 14 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.9071 109.8611 112.2656 109.0078 112.9475 111.4817 108.8045 108.7702 105.8917 108.7222 120.0746 119.4178 120.4394 111.4164 110.559 110.8977 107.8165 108.3145 107.6977 110.1343 114.3524 110.7498 103.9389 110.3592 107.0634 120.6666 119.8991 119.3553 112.6149 109.6882 108.7715 108.1671 109.7609 107.7216 119.4831 118.0007 122.4957 119.5194 119.7338 120.7164 110.3053 111.1886 110.9178 110.3014 106.6067 107.3832 118.9984 123.3022 117.6993 120.179 120.4441 119.3751 121.3357 122.7742 115.7748 111.3502 110.3531 113.3907 109.245 104.5828 107.6734 123.519 115.0523 121.287 120.3539 120.4477 119.1974 120.1311 119.9461 119.9124 120.2071 120.496 119.2944 119.7053 120.131 120.1628 111.0615 110.9985 110.3384 108.3029 108.0757 107.9509 110.397 108.2356 111.0566 108.5543 109.9561 108.5692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 22 22 16 16 16 6 6 6 11 11 11 3 3 3 11 11 11 3 3 3 6 6 6 2 2 5 5 23 23 2 2 2 4 4 4 23 23 23 3 3 9 9 3 3 7 7 3 3 24 24 25 25 2 2 2 26 26 26 27 27 27 4 4 4 13 13 13 4 4 8 8 4 4 14 14 4 4 12 12 5 5 17 17 5 5 12 12 2 2 2 30 30 30 31 31 31 9 9 10 10 7 7 32 32 9 9 33 33 11 11 11 34 34 34 35 35 35 1 1 12 12 10 10 36 36 16 16 38 38 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 16 16 22 22 22 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 12 19 43 44 45 4 5 23 4 5 23 8 26 27 8 26 27 15 30 31 15 30 31 7 9 7 9 7 9 10 24 25 10 24 25 10 24 25 8 13 8 13 12 14 12 14 12 17 12 17 12 17 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 18 32 18 32 10 16 10 16 18 33 18 33 9 16 9 16 20 36 20 36 21 34 35 21 34 35 21 34 35 1 19 1 19 14 37 14 37 13 37 13 37 40 41 42 40 41 42 40 41 42 20 38 20 38 19 39 19 39 17 39 17 39 -89.9985 85.716 -68.021 173.2968 54.2105 50.8543 173.6834 -66.4225 172.327 -64.8439 55.0502 -66.636 176.7764 55.7183 169.9605 53.3729 -67.6852 176.6249 -60.6773 58.7419 -61.4152 61.2826 -179.2982 -20.322 162.6679 -144.6481 38.3418 98.6571 -78.3529 -178.2259 61.898 -57.4911 -53.0371 -172.9133 67.6977 61.8314 -58.0447 -177.4338 4.8242 -178.4272 -178.1967 -1.448 -3.298 178.3055 179.7031 1.3066 36.2852 -145.7049 157.7701 -24.22 -85.9522 92.0577 49.7198 -70.7968 171.618 172.6425 52.126 -65.4592 -72.8646 166.6188 49.0336 -19.1939 102.1925 -140.5304 164.0399 -74.5737 42.7034 0.9341 -178.5854 177.7255 -1.794 -17.8182 162.0553 160.5032 -19.6233 -0.6832 175.2455 -179.0283 -3.0995 0.0103 -179.8704 -177.9797 2.1397 -179.6176 0.7458 -1.6319 178.7315 -179.1189 -57.6209 63.2604 57.665 179.163 -59.9557 -58.6142 62.8838 -176.2349 -5.7538 178.7897 174.1213 -1.3352 -0.3071 -179.1294 179.2175 0.3952 0.1904 179.0131 -176.0087 2.814 -60.3289 60.22 179.8472 177.5302 -61.9209 57.7062 62.5003 -176.9508 -57.3237 -175.8208 3.6078 -0.0015 179.4272 0.2418 -179.3991 179.8829 0.242 0.569 -179.7902 -178.8665 0.7743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14117 LenP2D= 44899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.15D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00349 0.00493 0.00574 0.00676 0.00877 0.00957 0.01175 0.01303 0.01428 0.01500 0.01599 0.01758 0.01872 0.01917 0.02066 0.02121 0.02154 0.02161 0.02173 0.02191 0.02200 0.02210 0.02247 0.02370 0.03037 0.03407 0.03663 0.03963 0.04343 0.04465 0.04578 0.04893 0.05224 0.05564 0.05576 0.05589 0.05628 0.05803 0.06157 0.06591 0.08346 0.08628 0.08869 0.09042 0.09179 0.09396 0.09506 0.10198 0.10709 0.11611 0.12235 0.12907 0.15122 0.15696 0.15908 0.15972 0.15996 0.15997 0.15999 0.16000 0.16006 0.16010 0.16055 0.16087 0.16203 0.16485 0.18375 0.20838 0.21172 0.22087 0.22181 0.22282 0.22664 0.23152 0.23662 0.23924 0.24732 0.25176 0.25675 0.26785 0.27987 0.29036 0.29566 0.30193 0.30657 0.30834 0.31948 0.33267 0.33661 0.33733 0.33854 0.33922 0.33960 0.34036 0.34088 0.34245 0.34257 0.34274 0.34296 0.34339 0.34369 0.34424 0.34473 0.34681 0.34835 0.35136 0.35153 0.35195 0.35245 0.35315 0.35463 0.36143 0.36569 0.37719 0.39606 0.40072 0.40548 0.40760 0.42999 0.43606 0.45332 0.45462 0.45749 0.46827 0.46932 0.48123 0.49084 0.50086 RFO step: Lambda=-1.72391028D-08. 1 2 0.00074117 0.00000062 0.00000047 0.00000003 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 R47 R48 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 A83 A84 A85 A86 A87 A88 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 D124 D125 D126 D127 D128 D129 2.68957 2.78959 2.81302 2.80651 2.81385 2.89668 2.92792 2.12666 2.67594 2.70674 2.87260 2.08596 2.09527 2.89902 2.08635 2.11874 2.87094 2.67707 2.09326 2.09213 2.81897 2.68495 2.70650 2.66798 2.91803 2.11751 2.08825 2.69936 2.66428 2.07332 2.66483 2.06598 2.91803 2.09040 2.09272 2.66672 2.66941 2.07168 2.07058 2.66526 2.06836 2.06999 2.09135 2.09131 2.08806 2.09250 2.08053 2.09029 1.99914 1.95202 1.97006 1.93955 1.97611 1.95515 1.92305 1.85827 1.87410 1.87197 2.13331 2.04965 2.09983 1.91144 1.94372 1.88131 1.91424 1.94266 1.87027 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1.85834 1.87406 1.87196 2.13330 2.04966 2.09983 1.91141 1.94368 1.88127 1.91427 1.94275 1.87026 1.92462 1.89245 1.94180 1.91810 1.91493 1.87104 2.09068 2.08706 2.10539 1.93708 1.89509 1.92208 1.91285 1.92388 1.87145 2.07518 2.07691 2.12841 2.06290 2.11320 2.10709 1.96896 1.93710 1.90218 1.90999 1.88896 1.85234 2.05464 2.17764 2.04957 2.10322 2.08123 2.09871 2.10333 2.07838 2.10139 1.95681 1.89058 1.91883 1.92821 1.90994 1.85677 2.13843 2.02417 2.12018 2.10663 2.08065 2.09590 2.09589 2.09766 2.08960 2.09643 2.06218 2.12457 2.08458 2.10202 2.09638 1.94182 1.94058 1.94069 1.87794 1.88054 1.87936 1.92441 1.84345 1.94483 1.91837 1.91621 1.91541 -1.28433 1.88718 -1.06121 -3.13292 1.07127 0.72400 2.82583 -1.37499 2.92680 -1.25456 0.82781 -1.14060 3.04178 0.98833 2.92325 0.82245 -1.23100 2.66139 -1.47106 0.56281 -1.41227 0.73847 2.77233 -0.15927 2.95219 -2.31523 0.79623 1.96739 -1.20433 3.03815 0.91781 -1.12895 -1.07600 3.08684 1.04008 0.92599 -1.19435 3.04207 -0.00399 3.12680 -3.11460 0.01619 -0.05320 -3.11775 3.05886 -0.00568 0.66161 -2.47891 2.79958 -0.34094 -1.41690 1.72576 0.93749 -1.16612 3.07283 3.02281 0.91920 -1.12504 -1.20724 2.97233 0.92810 -0.37873 1.71433 -2.51303 2.77378 -1.41635 0.63948 -0.01461 3.13495 3.11609 -0.01753 -0.43714 2.76132 2.62503 -0.45970 -0.00660 3.12132 -3.06869 0.05923 0.10435 -3.08987 -3.03831 0.05065 3.13769 -0.00799 -0.00280 3.13470 3.11481 -1.03615 0.98606 0.94908 3.08130 -1.17966 -1.06222 1.07000 3.09222 -0.08713 3.02292 3.11118 -0.06195 0.00242 -3.13016 3.13597 0.00339 0.00827 3.14089 -3.11947 0.01315 -1.05762 1.03531 3.12927 3.11494 -1.07532 1.01864 1.07620 -3.11406 -1.02010 3.13701 -0.00759 0.02500 -3.11960 -0.03590 3.12717 3.10982 -0.01029 0.02492 -3.13808 -3.11355 0.00663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.006383 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.425310e-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 R45 R46 R47 R48 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 16 22 3 6 11 4 5 23 7 9 10 24 25 8 26 27 8 13 28 29 12 14 12 17 15 30 31 16 18 32 18 33 21 34 35 19 20 36 37 20 38 39 40 41 42 43 44 45 1.4233 1.4762 1.4886 1.4851 1.489 1.5329 1.5494 1.1254 1.416 1.4323 1.5201 1.1038 1.1088 1.5341 1.104 1.1212 1.5192 1.4166 1.1077 1.1071 1.4917 1.4208 1.4322 1.4118 1.5442 1.1205 1.1051 1.4284 1.4099 1.0972 1.4102 1.0933 1.5442 1.1062 1.1074 1.4112 1.4126 1.0963 1.0957 1.4104 1.0945 1.0954 1.1067 1.1067 1.105 1.1073 1.101 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 16 3 3 6 2 2 2 4 4 5 3 3 7 3 3 3 10 10 24 2 2 2 8 8 26 4 4 8 6 6 6 7 7 28 4 4 12 5 5 12 2 2 2 15 15 30 9 9 10 7 7 18 9 9 18 11 11 11 21 21 34 1 1 12 10 10 20 13 13 14 16 16 20 17 17 19 15 15 15 40 40 41 1 1 1 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 6 11 11 4 5 23 5 23 23 7 9 9 10 24 25 24 25 25 8 26 27 26 27 27 8 13 13 7 28 29 28 29 29 12 14 14 12 17 17 15 30 31 30 31 31 10 16 16 18 32 32 18 33 33 21 34 35 34 35 35 12 19 19 20 36 36 14 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 114.5421 111.8426 112.8763 111.1281 113.2229 112.0218 110.1825 106.4712 107.3778 107.2562 122.2297 117.4364 120.3112 109.5176 111.3672 107.7913 109.6777 111.306 107.1584 110.271 108.432 111.2537 109.9015 109.7165 107.2035 119.7876 119.5787 120.6309 110.9809 108.582 110.1283 109.6019 110.227 107.2292 118.9005 118.9997 121.9459 118.195 121.078 120.727 112.8143 110.9918 108.9867 109.4343 108.2239 106.1314 117.7202 124.7702 117.4334 120.5069 119.2456 120.2459 120.5115 119.0844 120.3994 112.1165 108.3201 109.9442 110.4788 109.4283 106.387 122.5324 115.9691 121.4759 120.6994 119.2131 120.0871 120.0848 120.1858 119.7274 120.1162 118.1548 121.7287 119.4392 120.4365 120.1126 111.2595 111.1882 111.1926 107.5982 107.7459 107.6785 110.2598 105.6189 111.4324 109.9136 109.7943 109.7445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 22 22 16 16 16 6 6 6 11 11 11 3 3 3 11 11 11 3 3 3 6 6 6 2 2 5 5 23 23 2 2 2 4 4 4 23 23 23 3 3 9 9 3 3 7 7 3 3 24 24 25 25 2 2 2 26 26 26 27 27 27 4 4 4 13 13 13 4 4 8 8 4 4 14 14 4 4 12 12 5 5 17 17 5 5 12 12 2 2 2 30 30 30 31 31 31 9 9 10 10 7 7 32 32 9 9 33 33 11 11 11 34 34 34 35 35 35 1 1 12 12 10 10 36 36 16 16 38 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 16 16 22 22 22 3 3 3 3 3 3 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 12 19 43 44 45 4 5 23 4 5 23 8 26 27 8 26 27 15 30 31 15 30 31 7 9 7 9 7 9 10 24 25 10 24 25 10 24 25 8 13 8 13 12 14 12 14 12 17 12 17 12 17 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 18 32 18 32 10 16 10 16 18 33 18 33 9 16 9 16 20 36 20 36 21 34 35 21 34 35 21 34 35 1 19 1 19 14 37 14 37 13 37 13 37 40 41 42 40 41 42 40 41 42 20 38 20 38 19 39 19 39 17 39 17 -73.4896 108.2189 -60.7614 -179.4582 61.4259 41.4923 161.914 -78.7716 167.6924 -71.8859 47.4284 -65.3729 174.2563 56.6016 167.4783 47.1076 -70.5471 152.5233 -84.2447 32.2896 -80.895 42.337 158.8713 -9.1174 169.1513 -132.6453 45.6234 112.7305 -69.0008 174.0765 52.5895 -64.6844 -61.6508 176.8622 59.5882 53.0559 -68.431 174.295 -0.25 179.1403 -178.4702 0.9202 -3.0482 -178.6269 175.2554 -0.3234 37.9025 -142.042 160.4019 -19.5426 -81.1889 98.8666 53.7229 -66.8071 176.0619 173.2063 52.6763 -64.4547 -69.1557 170.3143 53.1833 -21.686 98.238 -143.9677 158.9301 -81.1458 36.6485 -0.832 179.625 178.5531 -0.9899 -25.0537 158.211 150.3888 -26.3465 -0.3728 178.8392 -175.811 3.401 5.989 -177.0323 -174.0663 2.9124 179.7805 -0.453 -0.1626 179.6039 178.4868 -59.3474 56.5205 54.3937 176.5595 -67.5727 -60.8427 61.3231 177.191 -5.0161 173.1828 178.24 -3.561 0.1412 -179.3438 179.6796 0.1946 0.4661 179.9535 -178.7355 0.7519 -60.593 59.3247 179.2992 178.4795 -61.6028 58.3717 61.6675 -178.4148 -58.4403 179.7483 -0.4325 1.4373 -178.7436 -2.0617 179.175 178.1738 -0.5894 1.4313 -179.8014 -178.3813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:21,22,15,18,20,13,17,14,19,8,11,6,5,7,10,9,3,16,4,12,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:45ONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s6s7;s4;s5;s2;s9s10;s7;s9;s11;s1s12;s10;s13s14;s16;s17s19;s15;s1;s3;s5;s5;s6;s6;s8;s8;s11;s11;s13;s14;s15;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.584135 0.000000 5.147155 1.486143 0.000000 4.346788 2.516501 1.532418 0.000000 4.965326 2.506122 1.545796 2.502445 0.000000 7.085912 1.471758 2.420925 2.848907 3.802234 0.000000 5.279003 2.858346 2.548853 1.408774 3.744789 2.520290 0.000000 6.717112 2.457656 2.945692 2.530767 4.291664 1.525790 1.503273 0.000000 2.977587 3.809718 2.548439 1.418207 2.874938 4.257655 2.453643 3.834423 0.000000 3.690971 3.843028 2.526704 2.888744 1.512420 4.943653 4.288805 5.215643 2.492634 0.000000 7.525569 1.466789 2.451935 3.820602 3.008859 2.392435 4.285446 3.743269 4.990925 4.396667 0.000000 2.442066 4.336078 2.901105 2.504372 2.526739 5.119653 3.801702 5.034045 1.480942 1.411725 5.206528 0.000000 5.186242 4.246511 3.833764 2.429487 4.864309 3.804063 1.397976 2.504919 2.824318 5.123189 5.681980 4.304939 0.000000 2.847813 4.923695 3.828130 2.421370 4.239062 5.099957 2.792589 4.295091 1.406626 3.771768 6.222083 2.531809 2.413241 0.000000 8.937760 2.456883 3.798017 4.971792 4.362818 2.865302 5.109558 4.172987 6.251911 5.823307 1.526646 6.612212 6.452502 7.375949 0.000000 1.365623 5.721971 4.263460 3.791495 3.802568 6.453099 4.978843 6.306830 2.541240 2.411714 6.526901 1.406312 5.226785 3.035594 7.968188 0.000000 4.142627 4.965625 3.760611 4.287253 2.522333 6.164267 5.690113 6.572621 3.789363 1.403352 5.215259 2.446683 6.504031 4.955055 6.630680 2.782884 0.000000 4.130622 5.102069 4.330741 2.798798 5.062362 4.924412 2.416091 3.785772 2.442764 4.916655 6.512099 3.811847 1.389370 1.395362 7.464259 4.423508 6.197399 0.000000 2.331639 6.521895 5.085659 4.936022 4.301603 7.421079 6.221815 7.461554 3.820014 2.789284 7.095443 2.444287 6.582898 4.421571 8.567567 1.398096 2.405094 5.813484 0.000000 3.619011 6.207065 4.886597 5.137024 3.805190 7.300031 6.521154 7.577161 4.307964 2.424564 6.533792 2.827771 7.130032 5.217816 7.980403 2.417070 1.391316 6.574282 1.389987 0.000000 10.008273 3.808065 4.967426 6.293144 5.309903 4.260173 6.554525 5.649094 7.498444 6.708138 2.516926 7.663475 7.918735 8.705225 1.521017 8.954159 7.279204 8.890064 9.380369 8.628712 0.000000 1.424856 7.009652 5.578801 4.824612 5.659816 7.319730 5.644772 7.017747 3.637173 4.460365 7.883379 3.279705 5.529332 3.484098 9.318481 2.378294 4.898577 4.554790 3.122650 4.352863 10.340327 0.000000 5.124773 2.115669 1.101121 2.117746 2.166712 2.707217 3.073692 3.439834 2.919401 2.773708 2.655723 3.097851 4.291910 4.179616 4.092987 4.291147 3.841231 4.733173 5.037284 4.856892 5.079437 5.292252 0.000000 5.755804 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5.861348 7.515089 4.336198 5.019199 4.054236 2.445214 3.087538 0.000000 7.378498 3.437148 3.956402 3.382730 5.278697 2.179004 2.167212 1.107107 4.588191 6.181885 4.617596 5.879889 2.723494 4.858666 5.163351 7.101724 7.558520 4.103378 8.328816 8.534470 6.545372 7.153338 4.455443 5.942326 5.223491 2.544752 2.477691 1.783021 0.000000 7.714565 2.160609 2.963824 4.241032 3.860822 2.599095 4.684725 4.101512 5.391127 4.956624 1.120536 5.589832 6.069989 6.629318 2.188933 6.784285 5.741775 6.913896 7.381195 6.934873 2.764883 7.532335 2.745064 3.575265 4.496370 2.674498 2.525352 4.568820 4.729396 0.000000 7.204559 2.123447 2.537977 4.055097 2.666257 3.375543 4.850065 4.592804 4.987269 3.850985 1.105052 4.849810 6.241921 6.350460 2.161672 6.049480 4.421161 6.879780 6.429436 5.735849 2.791302 7.343553 2.594870 2.017662 3.290797 3.656572 3.666251 4.823109 5.498708 1.778992 0.000000 6.294777 4.926020 4.754204 3.438321 5.735352 4.188877 2.174698 2.749152 3.935443 6.177538 6.365070 5.424464 1.097152 3.438889 7.113783 6.384244 7.573412 2.179412 7.743222 8.266334 8.591618 6.235753 5.337135 6.697632 5.490968 4.873367 4.431233 3.062515 2.538399 6.642579 6.977044 0.000000 2.288638 5.941723 4.706804 3.446789 4.830115 6.171446 3.929015 5.447866 2.173499 4.097448 7.180707 2.759842 3.436166 1.093268 8.408354 2.801413 5.069955 2.178090 4.097982 5.074083 9.696733 2.924325 4.953000 5.891583 4.850948 7.237674 6.195438 5.894558 5.935105 7.531457 7.143744 4.345472 0.000000 8.924000 2.759348 3.928961 5.085567 4.017719 3.645096 5.357321 4.594462 6.250550 5.506442 2.163770 6.460529 6.686788 7.413318 1.106194 7.813157 6.186922 7.601106 8.304702 7.592288 2.191644 9.203359 4.519162 3.540050 3.939527 3.343795 4.449976 4.289102 5.449115 3.092492 2.480479 7.152026 8.321081 0.000000 9.356340 2.763598 4.216456 5.218943 4.893181 2.901514 5.169823 4.044052 6.570437 6.342842 2.185722 7.042681 6.484600 7.637534 1.107418 8.413219 7.215311 7.601099 9.088728 8.564657 2.179081 9.378648 4.632671 4.621010 4.967613 2.158339 3.563933 3.914597 4.613309 2.574244 3.083760 6.772999 8.645325 1.772358 0.000000 5.329922 5.058322 4.091208 4.930181 2.753300 6.426553 6.277677 6.960991 4.669862 2.169313 5.072561 3.458699 7.214583 5.885357 6.056211 3.909078 1.096283 7.049050 3.433453 2.179434 6.597428 6.100537 4.108763 2.416242 3.295017 7.155193 6.654554 7.152966 7.992289 5.654344 4.130147 8.248289 6.079509 5.794472 6.991007 0.000000 4.667497 6.229989 5.458888 3.927149 6.041683 5.927726 3.446847 4.726976 3.447903 5.869925 7.664635 4.716502 2.177569 2.172907 8.677144 5.178080 7.096093 1.095706 6.536475 7.385069 10.117201 4.795220 5.895755 7.136348 5.847466 6.843967 6.022554 5.090727 4.820266 7.978228 7.974032 2.513456 2.506766 8.626458 8.596185 7.987539 0.000000 2.570186 7.570850 6.106555 5.941487 5.440611 8.432923 7.190256 8.479141 4.738171 3.920994 8.112909 3.451610 7.433294 5.132526 9.466045 2.155696 3.442910 6.531831 1.094531 2.193375 10.246150 3.506122 5.833388 5.913046 5.946410 9.464293 8.304846 8.970201 9.238586 8.381887 7.477059 8.501171 4.564157 9.394388 10.159666 4.356899 7.058081 0.000000 4.579678 7.101553 5.842096 6.249942 4.734181 8.294144 7.638841 8.646546 5.445420 3.447522 7.278351 3.960168 8.263215 6.316816 8.434214 3.437955 2.182434 7.689048 2.176991 1.095391 8.969886 5.474370 5.637200 4.752160 5.263792 9.172473 8.328155 8.978261 9.583151 7.679377 6.394493 9.355540 6.080959 8.251904 9.318747 2.517107 8.436649 2.535629 0.000000 10.152715 4.213550 5.291938 6.632392 5.794111 4.609773 6.952984 6.063983 7.814958 7.017805 2.836542 7.908425 8.345371 9.072065 2.201923 9.101686 7.533945 9.302946 9.507331 8.803341 1.106695 10.046480 5.222477 5.151469 6.237827 4.097621 4.759873 6.213544 6.604862 2.579391 3.182007 8.786639 9.982205 3.116859 2.546700 7.116956 10.359613 10.517131 9.363749 0.000000 9.765950 4.220915 5.075707 6.540331 5.081574 5.124209 7.107861 6.458727 7.559582 6.277269 2.825455 7.403365 8.518696 8.897131 2.201007 8.558229 6.557084 9.317635 8.766082 7.862502 1.106675 9.894816 5.131899 4.209657 5.459582 4.841290 5.469550 6.469291 7.229410 3.104393 2.601664 9.098105 9.715154 2.560437 3.107657 5.943335 10.399977 9.785164 8.302306 1.786081 0.000000 10.935287 4.717569 5.924160 7.221825 6.147860 5.259038 7.466530 6.500048 8.422808 7.517095 3.525698 8.533008 8.834683 9.649156 2.199761 9.803398 7.992655 9.830354 10.171988 9.352204 1.104952 11.032647 6.154578 5.445837 6.311018 4.626069 5.743590 6.339071 7.123706 3.791856 3.796883 9.221478 10.568048 2.539152 2.524075 7.444336 10.869435 11.225867 9.873809 1.786374 1.785590 0.000000 2.130092 6.986617 5.595382 5.136676 5.806537 7.318377 6.091159 7.340855 4.118858 4.645412 7.644015 3.597716 6.186726 4.293623 9.165099 2.729068 4.990552 5.387087 3.302545 4.442988 10.013600 1.107305 4.999420 6.467154 6.518666 8.383293 6.817509 8.155087 7.777888 7.547683 7.357932 7.131250 3.954320 9.419171 9.604090 5.993480 5.862101 3.291685 5.170533 9.989908 9.822885 11.075287 0.000000 2.065527 7.592946 6.243815 5.352838 6.554590 7.720020 5.999977 7.383417 4.198914 5.480393 8.517347 4.146589 5.675236 3.754480 9.981792 3.336657 6.055795 4.619978 4.229794 5.545402 11.016451 1.100967 5.883927 7.409713 7.039825 8.809260 7.289465 8.155890 7.682451 8.498537 8.383533 6.495892 3.171846 10.168663 10.284188 7.131963 4.778918 4.141989 6.348220 11.039865 10.945017 12.032849 1.807959 0.000000 2.143820 5.860471 4.560589 3.753068 5.090655 5.963783 4.471641 5.764065 2.831689 4.253239 6.767324 2.984871 4.439797 2.814829 8.236070 2.751303 5.083694 3.705985 3.928128 4.967063 9.273696 1.106134 4.151711 5.939002 5.665041 7.047695 5.507142 6.598618 6.115093 6.718244 6.706916 5.344949 2.767527 8.484516 8.513954 6.096728 4.233098 4.289042 5.922757 9.274638 9.260523 10.288119 1.810862 1.805127 0.000000 0.4162912 0.2057379 0.1480376 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= 257 257 258 258 258 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14145 LenP2D= 44882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.72D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 258 258 258 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.286362375626 -904.420004775596 -0.133642399970 -904.631065245442 -0.211060469846 -904.633779643072 -0.002714397629 -904.649264102425 -0.015484459353 -904.650142667417 -0.000878564992 -904.650170589343 -0.000027921926 -904.650179456503 -0.000008867160 -904.650026435582 0.000153020921 -904.650026807377 -0.000000371795 -904.650026872465 -0.000000065088 -904.650027197317 -0.000000324852 -904.650027209650 -0.000000012333 -904.650027210160 -0.000000000510 -904.650027210287 -0.000000000127 -904.650027210269 0.000000000019 -904.650027210 16 9.011994783177e+02 -5.683366797264e+03 2.087783224082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 983040000 MDV= 352272585 LenX= 352272585 LenY= 352201388 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.94939559e-01 -2.06616351e-01 -8.94850537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 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 1 1 1 1 1 0.019227041 0.032563916 0.020050356 0.000975722 0.004011012 0.004119280 0.003370308 0.002288517 0.016971424 -0.010627275 -0.003000524 -0.004133689 0.003346988 0.001301881 -0.006724004 0.005960494 0.017530398 0.009603449 -0.003398240 -0.004120422 0.002784406 0.004404220 -0.001258699 -0.003963245 0.001477820 -0.004891513 -0.000846116 -0.007708495 -0.005920849 0.003435075 -0.008866393 0.003256269 0.012520112 -0.006464841 0.011886097 0.000259299 -0.002737373 0.008678123 -0.001226963 0.011010465 0.007169520 0.006583301 -0.009117337 -0.008098313 -0.003369472 -0.000490591 -0.023461185 -0.005177833 -0.009142627 -0.001040925 -0.000037427 0.004092776 0.004782318 0.001608699 0.006512596 -0.006848350 0.000132206 0.005731612 -0.011500122 0.002627176 -0.003082637 -0.006910572 0.002149265 0.002274846 0.004828423 -0.014313125 0.003268413 -0.006812200 -0.013987352 -0.003780847 -0.004529975 0.000068692 -0.005900304 0.004817171 0.005076294 -0.007062986 -0.009311401 0.001564499 0.003284913 -0.000060547 -0.013894156 -0.004747820 0.000158090 0.004672817 -0.002036489 0.006586065 -0.002311801 0.000268728 -0.003149147 -0.015222791 0.004600835 -0.004795604 0.003286018 -0.005285768 0.005324725 -0.000504637 0.005893530 -0.008055686 -0.002242119 0.002891505 0.003088208 0.005660575 0.001626446 0.009644529 -0.001866291 -0.005662467 -0.003556412 0.000519230 0.004260950 0.004771971 0.001059150 0.005652710 0.003853566 -0.001012004 0.003012555 -0.006169779 0.000269514 -0.000140894 -0.002186103 -0.007111178 0.001033213 -0.007831594 0.002174059 -0.006958876 -0.000854498 0.000934853 0.003100393 -0.007445163 -0.006530322 0.003299610 0.004588174 0.001941602 -0.007366426 0.000680610 -0.005596825 0.032563916 0.007283624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.669941225634 -904.669948892361 -0.000007666727 -904.669948837185 0.000000055175 -904.669948931434 -0.000000094249 -904.669948937803 -0.000000006369 -904.669948940116 -0.000000002313 -904.669948940185 -0.000000000069 -904.669948940185 0.000000000000 -904.669948940 8 8.999522701216e+02 -5.656536551885e+03 2.075089481945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 983040000 MDV= 352272585 LenX= 352272585 LenY= 352201388 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771504 -13.987357 -9.954946 -9.937739 -9.931648 -9.916773 -9.914957 -9.914364 -9.913873 -9.911663 -9.907620 -9.907170 -9.905587 -9.900237 -9.900175 -9.897419 -9.896625 -9.896468 -9.895016 -9.892027 -9.889408 -9.883583 -0.945747 -0.844586 -0.790367 -0.767923 -0.727095 -0.713839 -0.691763 -0.685158 -0.671987 -0.656066 -0.629338 -0.615618 -0.600227 -0.570104 -0.558210 -0.552729 -0.524098 -0.516322 -0.505194 -0.484849 -0.463027 -0.446655 -0.439242 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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 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 1.13233 0.85943 0.93924 0.91961 1.20345 1.18979 1.03433 0.40905 0.36352 0.26186 1.15941 0.83079 0.82548 0.81424 0.90472 0.90094 1.19916 0.07498 0.04573 0.38292 1.17435 0.81395 0.72400 0.62965 0.79703 0.88919 0.90890 0.00872 0.07998 0.15105 1.17435 0.81363 0.74681 0.47416 0.90956 0.90417 0.77861 -0.02105 -0.03277 0.19161 1.17425 0.81405 0.72139 0.69291 0.87015 0.91074 0.90137 0.12546 0.26158 0.18514 1.17432 0.81417 0.73006 0.63976 0.92961 0.81363 0.88909 0.19301 0.03498 0.18025 1.17437 0.81379 0.75146 0.42891 0.90316 0.91731 0.77016 -0.08340 -0.20292 0.19027 1.17423 0.81413 0.72226 0.65731 0.87337 0.89908 0.91531 0.13292 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0.72422 0.68460 0.90511 0.88652 0.90948 0.20737 0.17245 0.20862 1.17438 0.81431 0.74651 0.69031 0.97373 0.93822 0.71254 0.20677 0.18975 0.07709 0.50900 0.28136 0.51603 0.26257 0.50666 0.24414 0.51821 0.26953 0.51146 0.29628 0.50993 0.25230 0.51204 0.28087 0.51231 0.30532 0.51883 0.28543 0.51664 0.24857 0.51205 0.19703 0.51248 0.27043 0.51591 0.28744 0.51663 0.24416 0.51666 0.25587 0.51185 0.23686 0.51594 0.25663 0.51057 0.28065 0.51076 0.28147 0.51097 0.26777 0.51302 0.26738 0.51396 0.25456 0.51173 0.24965 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 45 O N 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 H H H H H -0.312599 -0.138377 -0.176820 0.060942 -0.657021 -0.398873 0.336904 -0.556621 0.168647 0.423879 -0.312017 0.028358 -0.435245 -0.392482 -0.377086 0.181868 -0.484998 -0.263074 -0.388464 -0.216414 -0.686995 -0.523601 0.209637 0.221400 0.249199 0.212262 0.192264 0.237766 0.207084 0.182368 0.195743 0.234788 0.290917 0.217095 0.196654 0.239206 0.227472 0.251289 0.227433 0.208779 0.207766 0.221258 0.219604 0.231486 0.238620 0.00000 -6.60467942e-01 -1.39576916e-01 -7.94266512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6787 -0.3548 -2.0188 2.6495 -126.8917 -119.7135 -131.6932 -1.1611 -3.7382 -2.0346 -0.7922 6.3860 -5.5937 -1.1611 -3.7382 -2.0346 21.1048 17.7922 1.3063 24.9176 5.8384 -25.7037 22.0075 5.8989 17.1863 -0.8980 -6390.5093 -2916.4736 -522.6687 -156.4579 -125.3648 -161.7725 9.7080 -75.2248 18.4410 -1493.6030 -1130.9279 -650.1171 -15.3675 -7.5361 -13.4216 0 -904.6699489 5.729E-9 1.08E-5 -0.5890059,4.7478187,-4.1588128,-0.8632144,-2.7792521,-1.5126523 C01 [X(C20H23N1O1)] -0.6604679 -0.1395769 -0.7942665 @ -0.000018970 0.000012802 0.000004880 0.000005168 0.000043804 -0.000021016 0.000022974 0.000003525 0.000034380 -0.000028337 -0.000003718 -0.000004897 0.000009787 -0.000000518 -0.000008988 0.000010945 -0.000004355 0.000017016 0.000001364 -0.000004051 0.000000166 0.000024830 -0.000011172 -0.000014808 0.000008785 -0.000018293 0.000004364 -0.000003229 -0.000000127 0.000000119 -0.000023621 -0.000032583 0.000001717 -0.000013784 0.000022759 0.000002174 0.000004636 0.000008252 0.000002254 0.000001617 0.000027514 0.000008620 -0.000000483 0.000002354 -0.000013790 0.000032970 -0.000021911 -0.000012588 -0.000004665 0.000004051 0.000001936 -0.000005387 -0.000008720 -0.000000130 -0.000024546 -0.000010867 0.000001861 0.000006106 -0.000003426 -0.000002543 -0.000004409 -0.000005419 -0.000000645 0.000022646 -0.000008109 0.000016436 0.000002809 -0.000002313 -0.000009887 -0.000007476 -0.000001955 -0.000003287 -0.000011487 0.000001130 0.000001415 -0.000004178 0.000001357 0.000001590 -0.000001910 0.000004964 -0.000007514 -0.000003444 0.000001488 0.000004998 -0.000004492 0.000003830 0.000005271 0.000000785 0.000004871 -0.000001462 0.000007890 0.000002213 -0.000003522 -0.000000065 -0.000003271 -0.000003742 -0.000002346 -0.000011140 0.000002027 -0.000004590 0.000001746 0.000003160 0.000007113 0.000003171 0.000002737 -0.000003879 -0.000000488 -0.000000516 0.000005585 -0.000002753 0.000001042 0.000004105 0.000003786 0.000001287 -0.000002495 0.000000024 0.000002622 0.000002638 0.000004588 -0.000003918 0.000000295 0.000005387 -0.000001305 -0.000001021 0.000003039 -0.000004831 -0.000003608 -0.000002970 -0.000003243 -0.000000323 -0.000003073 0.000003123 -0.000004299 -0.000005421 -0.000002559 270.22009999999983 AuxInfo=1/0/N:21,22,15,18,20,13,17,14,19,8,11,6,5,7,10,9,3,16,4,12,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:45ONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s6s7;s4;s5;s2;s9s10;s7;s9;s11;s1s12;s10;s13s14;s16;s17s19;s15;s1;s3;s5;s5;s6;s6;s8;s8;s11;s11;s13;s14;s15;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000171282 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:21,22,15,18,20,13,17,14,19,8,11,6,5,7,10,9,3,16,4,12,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:45ONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s6s7;s4;s5;s2;s9s10;s7;s9;s11;s1s12;s10;s13s14;s16;s17s19;s15;s1;s3;s5;s5;s6;s6;s8;s8;s11;s11;s13;s14;s15;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31921.inp" -scrdir="/scratch/" chk=000171282-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 000171282 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 16 14 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 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 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 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 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| 0.000166 0.000047 0.034047 0.010989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.798299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.8248702714 266 620 266 79 79 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 45 45 45 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 0 270.22009999999983 AuxInfo=1/0/N:21,22,15,18,20,13,17,14,19,8,11,6,5,7,10,9,3,16,4,12,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:45ONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s6s7;s4;s5;s2;s9s10;s7;s9;s11;s1s12;s10;s13s14;s16;s17s19;s15;s1;s3;s5;s5;s6;s6;s8;s8;s11;s11;s13;s14;s15;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.602353 0.000000 5.145633 1.488585 0.000000 4.411039 2.522896 1.532858 0.000000 5.032286 2.519146 1.549386 2.469217 0.000000 7.080631 1.485141 2.463045 2.823927 3.821417 0.000000 5.371771 2.887228 2.582647 1.416046 3.673203 2.516056 0.000000 6.805985 2.477460 2.988364 2.539832 4.223720 1.534095 1.519236 0.000000 3.046502 3.824993 2.534673 1.432347 2.847778 4.242275 2.470653 3.860116 0.000000 3.774700 3.838074 2.507012 2.902215 1.520116 4.961694 4.286705 5.212353 2.502821 0.000000 7.507053 1.489025 2.481211 3.844677 3.119915 2.452970 4.340359 3.797663 5.012260 4.420084 0.000000 2.500547 4.326723 2.860969 2.518363 2.533631 5.103965 3.821931 5.054728 1.491732 1.432220 5.194968 0.000000 5.294736 4.300152 3.872387 2.447956 4.784225 3.818651 1.416642 2.551095 2.838299 5.115150 5.756995 4.327633 0.000000 2.948366 4.973126 3.843146 2.458373 4.190286 5.113582 2.835920 4.354943 1.420817 3.766332 6.276317 2.546938 2.443275 0.000000 8.910677 2.526792 3.805350 5.035397 4.222932 3.193985 5.283001 4.419628 6.274692 5.655303 1.544154 6.523062 6.663593 7.467096 0.000000 1.423257 5.708569 4.224905 3.830577 3.831798 6.436840 5.040555 6.361366 2.587680 2.444749 6.483245 1.428439 5.304801 3.105977 7.855133 0.000000 4.233907 4.955132 3.746092 4.309729 2.553377 6.194101 5.697461 6.574187 3.809582 1.411835 5.227560 2.472017 6.504510 4.955539 6.381553 2.812930 0.000000 4.246154 5.163160 4.363320 2.831448 4.992310 4.944997 2.454069 3.847924 2.458004 4.908708 6.586137 3.835050 1.409878 1.410169 7.632910 4.508121 6.196146 0.000000 2.403333 6.513358 5.062150 4.984815 4.346844 7.430232 6.285465 7.518364 3.869738 2.826969 7.060269 2.477269 6.655548 4.477220 8.392883 1.411169 2.437843 5.885340 0.000000 3.710349 6.204284 4.877707 5.183213 3.853051 7.334377 6.565872 7.615633 4.351038 2.454599 6.526736 2.864851 7.172746 5.247876 7.748910 2.444976 1.412592 6.612213 1.410396 0.000000 9.953986 3.893762 5.004636 6.366764 5.286029 4.531633 6.724175 5.875381 7.531521 6.599668 2.562080 7.592428 8.123335 8.798306 1.544156 8.832269 7.088599 9.055863 9.203794 8.422757 0.000000 1.476187 6.683944 5.294833 4.562426 5.557680 6.934542 5.393154 6.743463 3.428549 4.465518 7.534839 3.193756 5.309324 3.331972 9.014777 2.439291 5.040205 4.389999 3.394632 4.619368 10.006725 0.000000 4.971076 2.153674 1.125380 2.155591 2.168311 2.889815 3.235563 3.654048 2.861223 2.659734 2.658504 2.928586 4.441587 4.185224 4.172653 4.084909 3.719037 4.821872 4.847997 4.709337 5.132819 4.886211 0.000000 5.874221 2.745205 2.205748 3.453832 1.103843 4.196409 4.586689 4.886870 3.914775 2.158532 2.789461 3.426778 5.790981 5.280619 3.760754 4.580994 2.653529 6.078797 4.834278 4.053715 4.584910 6.366840 2.573430 0.000000 5.436286 2.785233 2.163281 2.664496 1.108768 4.017768 3.610360 4.129882 3.061066 2.182873 3.589476 3.003205 4.611097 4.195550 4.389596 4.309528 3.153758 4.852149 4.870886 4.406488 5.589533 6.123197 3.076521 1.780442 0.000000 8.179166 2.112206 3.404254 3.892737 4.617349 1.104047 3.469279 2.173813 5.320595 5.883907 2.582100 6.149148 4.683736 6.169318 2.790472 7.499896 7.046901 5.907060 8.444249 8.254588 4.056330 8.026747 3.812404 4.812269 4.735017 0.000000 6.891211 2.160997 2.718741 3.036036 4.228015 1.121187 2.845028 2.184275 4.323602 5.141749 2.819739 5.142535 4.034836 5.178746 3.803196 6.352005 6.342791 5.060702 7.362170 7.368286 4.915889 6.522783 2.707018 4.600764 4.655752 1.791147 0.000000 7.399437 2.767479 3.469205 3.114041 4.410906 2.159508 2.159683 1.107704 4.375732 5.538498 4.045176 5.521989 3.001519 4.828013 4.342665 6.876836 6.860401 4.277013 7.978481 7.975712 5.861348 7.515089 4.336198 5.019200 4.054237 2.445214 3.087538 0.000000 7.378498 3.437148 3.956402 3.382730 5.278697 2.179004 2.167212 1.107107 4.588191 6.181885 4.617596 5.879889 2.723494 4.858667 5.163350 7.101724 7.558521 4.103378 8.328816 8.534470 6.545372 7.153338 4.455442 5.942326 5.223492 2.544752 2.477691 1.783021 0.000000 7.714565 2.160608 2.963824 4.241031 3.860821 2.599095 4.684724 4.101511 5.391126 4.956624 1.120535 5.589832 6.069989 6.629318 2.188933 6.784284 5.741775 6.913896 7.381195 6.934873 2.764883 7.532335 2.745063 3.575265 4.496370 2.674498 2.525351 4.568820 4.729395 0.000000 7.204558 2.123447 2.537977 4.055096 2.666256 3.375543 4.850065 4.592804 4.987268 3.850985 1.105052 4.849809 6.241921 6.350460 2.161672 6.049479 4.421161 6.879780 6.429435 5.735849 2.791302 7.343553 2.594869 2.017662 3.290798 3.656572 3.666251 4.823110 5.498708 1.778992 0.000000 6.294778 4.926020 4.754205 3.438322 5.735353 4.188877 2.174698 2.749152 3.935444 6.177538 6.365071 5.424464 1.097153 3.438890 7.113782 6.384244 7.573413 2.179412 7.743223 8.266334 8.591618 6.235753 5.337135 6.697632 5.490969 4.873367 4.431233 3.062516 2.538399 6.642579 6.977044 0.000000 2.288638 5.941723 4.706804 3.446790 4.830115 6.171446 3.929016 5.447866 2.173499 4.097448 7.180707 2.759842 3.436166 1.093268 8.408354 2.801412 5.069955 2.178090 4.097982 5.074083 9.696733 2.924325 4.953000 5.891583 4.850948 7.237674 6.195438 5.894559 5.935106 7.531457 7.143744 4.345473 0.000000 8.924000 2.759348 3.928961 5.085567 4.017719 3.645097 5.357321 4.594462 6.250550 5.506442 2.163770 6.460529 6.686788 7.413319 1.106194 7.813157 6.186922 7.601106 8.304702 7.592288 2.191643 9.203360 4.519162 3.540050 3.939528 3.343795 4.449976 4.289102 5.449115 3.092492 2.480479 7.152026 8.321082 0.000000 9.356340 2.763597 4.216456 5.218943 4.893180 2.901514 5.169823 4.044052 6.570437 6.342842 2.185723 7.042680 6.484600 7.637534 1.107418 8.413219 7.215312 7.601099 9.088727 8.564657 2.179081 9.378648 4.632671 4.621010 4.967613 2.158338 3.563933 3.914597 4.613309 2.574244 3.083760 6.772998 8.645325 1.772358 0.000000 5.329922 5.058322 4.091208 4.930180 2.753300 6.426552 6.277676 6.960990 4.669862 2.169313 5.072560 3.458698 7.214582 5.885357 6.056210 3.909078 1.096283 7.049049 3.433453 2.179434 6.597428 6.100538 4.108763 2.416242 3.295016 7.155192 6.654553 7.152966 7.992288 5.654343 4.130147 8.248289 6.079508 5.794472 6.991007 0.000000 4.667497 6.229989 5.458888 3.927149 6.041683 5.927725 3.446847 4.726976 3.447903 5.869925 7.664635 4.716501 2.177569 2.172907 8.677143 5.178080 7.096093 1.095705 6.536475 7.385069 10.117200 4.795220 5.895755 7.136348 5.847466 6.843966 6.022554 5.090727 4.820266 7.978228 7.974031 2.513456 2.506766 8.626458 8.596185 7.987539 0.000000 2.570186 7.570850 6.106555 5.941487 5.440611 8.432923 7.190256 8.479141 4.738171 3.920994 8.112908 3.451610 7.433294 5.132525 9.466044 2.155696 3.442909 6.531831 1.094531 2.193375 10.246150 3.506123 5.833388 5.913046 5.946409 9.464293 8.304846 8.970201 9.238586 8.381887 7.477059 8.501171 4.564157 9.394388 10.159665 4.356899 7.058081 0.000000 4.579678 7.101553 5.842096 6.249941 4.734181 8.294144 7.638841 8.646546 5.445419 3.447522 7.278350 3.960168 8.263214 6.316815 8.434213 3.437955 2.182433 7.689048 2.176991 1.095391 8.969886 5.474370 5.637200 4.752160 5.263792 9.172473 8.328154 8.978261 9.583151 7.679377 6.394492 9.355540 6.080958 8.251904 9.318747 2.517107 8.436648 2.535629 0.000000 10.152714 4.213550 5.291937 6.632392 5.794110 4.609773 6.952983 6.063983 7.814957 7.017805 2.836541 7.908424 8.345371 9.072065 2.201923 9.101685 7.533944 9.302946 9.507331 8.803340 1.106696 10.046480 5.222476 5.151469 6.237827 4.097621 4.759872 6.213544 6.604861 2.579391 3.182007 8.786638 9.982205 3.116859 2.546700 7.116955 10.359612 10.517130 9.363749 0.000000 9.765949 4.220914 5.075707 6.540331 5.081574 5.124209 7.107861 6.458727 7.559582 6.277268 2.825454 7.403365 8.518696 8.897130 2.201007 8.558229 6.557083 9.317635 8.766081 7.862502 1.106675 9.894815 5.131898 4.209657 5.459582 4.841290 5.469549 6.469290 7.229410 3.104393 2.601663 9.098104 9.715154 2.560437 3.107657 5.943335 10.399977 9.785163 8.302306 1.786081 0.000000 10.935286 4.717568 5.924159 7.221825 6.147859 5.259038 7.466530 6.500048 8.422807 7.517095 3.525698 8.533007 8.834683 9.649155 2.199761 9.803397 7.992654 9.830353 10.171988 9.352203 1.104951 11.032646 6.154577 5.445837 6.311018 4.626069 5.743589 6.339070 7.123705 3.791856 3.796883 9.221478 10.568047 2.539152 2.524075 7.444335 10.869434 11.225867 9.873808 1.786374 1.785590 0.000000 2.130092 6.986618 5.595383 5.136676 5.806537 7.318378 6.091159 7.340856 4.118858 4.645412 7.644015 3.597716 6.186726 4.293623 9.165099 2.729069 4.990552 5.387088 3.302545 4.442988 10.013601 1.107305 4.999421 6.467154 6.518666 8.383294 6.817510 8.155088 7.777888 7.547683 7.357932 7.131251 3.954320 9.419171 9.604091 5.993480 5.862102 3.291685 5.170533 9.989908 9.822885 11.075287 0.000000 2.065527 7.592946 6.243816 5.352838 6.554590 7.720019 5.999977 7.383417 4.198913 5.480393 8.517347 4.146589 5.675235 3.754479 9.981791 3.336657 6.055795 4.619978 4.229794 5.545403 11.016452 1.100967 5.883927 7.409712 7.039825 8.809259 7.289465 8.155890 7.682451 8.498537 8.383533 6.495892 3.171846 10.168663 10.284187 7.131963 4.778918 4.141990 6.348220 11.039865 10.945017 12.032849 1.807959 0.000000 2.143820 5.860472 4.560589 3.753068 5.090655 5.963783 4.471641 5.764065 2.831688 4.253238 6.767324 2.984871 4.439797 2.814829 8.236069 2.751303 5.083694 3.705985 3.928128 4.967062 9.273696 1.106134 4.151710 5.939002 5.665041 7.047695 5.507142 6.598618 6.115093 6.718244 6.706915 5.344949 2.767527 8.484516 8.513954 6.096728 4.233097 4.289042 5.922757 9.274637 9.260522 10.288118 1.810862 1.805127 0.000000 C20H23NO 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 0 270.22009999999983 AuxInfo=1/0/N:21,22,15,18,20,13,17,14,19,8,11,6,5,7,10,9,3,16,4,12,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:45ONCC3CCC3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s4;s6s7;s4;s5;s2;s9s10;s7;s9;s11;s1s12;s10;s13s14;s16;s17s19;s15;s1;s3;s5;s5;s6;s6;s8;s8;s11;s11;s13;s14;s15;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4162912 0.2057379 0.1480376 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= 15931 NPrTT= 80731 LenC2= 14145 LenP2D= 44882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.72D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -904.336452676097 -904.460426082124 -0.123973406026 -904.649454160317 -0.189028078194 -904.653039742003 -0.003585581685 -904.668762234796 -0.015722492793 -904.669746577399 -0.000984342603 -904.669785905689 -0.000039328290 -904.669796042861 -0.000010137172 -904.669950343893 -0.000154301032 -904.669950414582 -0.000000070690 -904.669950725365 -0.000000310783 -904.669950904289 -0.000000178924 -904.669950918973 -0.000000014683 -904.669950919516 -0.000000000543 -904.669950919557 -0.000000000041 -904.669950919594 -0.000000000037 -904.669950920 16 8.999522199833e+02 -5.656536426013e+03 2.075089384839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063445. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 5.71D+02 1.45D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.46D+02 2.23D+00. 135 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.52D-01 3.66D-02. 135 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.86D-04 7.43D-04. 75 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.21D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 4.30D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.62D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 622 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.490 11.980 273.610 -5.988 2.392 135.642 466.614 26.983 523.425 -15.895 4.189 233.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5233.100S 2017-09-24T22:10:35.000+02:00 -18.77150 -13.98735 -9.95495 -9.93774 -9.93165 -9.91677 -9.91496 -9.91438 -9.91388 -9.91167 -9.90762 -9.90716 -9.90560 -9.90024 -9.90019 -9.89742 -9.89662 -9.89647 -9.89501 -9.89202 -9.88941 -9.88358 -0.94575 -0.84458 -0.79037 -0.76792 -0.72710 -0.71384 -0.69176 -0.68516 -0.67199 -0.65607 -0.62934 -0.61562 -0.60023 -0.57010 -0.55821 -0.55273 -0.52410 -0.51632 -0.50519 -0.48485 -0.46303 -0.44665 -0.43924 -0.42664 -0.42314 -0.41433 -0.40879 -0.39991 -0.39592 -0.39126 -0.38686 -0.37845 -0.37381 -0.36571 -0.35502 -0.35348 -0.35040 -0.33782 -0.33265 -0.32913 -0.32388 -0.32066 -0.31633 -0.30960 -0.30854 -0.29863 -0.29518 -0.28531 -0.28041 -0.27165 -0.26764 -0.24576 -0.22093 -0.20952 -0.20457 -0.19076 -0.16301 -0.06153 -0.03351 -0.02415 -0.00343 0.05137 0.07978 0.08173 0.08477 0.09380 0.10225 0.10761 0.11005 0.11464 0.11893 0.12360 0.12543 0.13243 0.13337 0.13664 0.14263 0.15236 0.15262 0.15892 0.16388 0.16646 0.17147 0.17363 0.17396 0.17654 0.17996 0.18328 0.19073 0.19126 0.19509 0.19980 0.20728 0.21146 0.21507 0.21920 0.22527 0.23470 0.23681 0.24323 0.25059 0.25574 0.25687 0.25944 0.26420 0.27326 0.27712 0.28214 0.28294 0.29224 0.30384 0.30687 0.31261 0.31578 0.31900 0.33195 0.33669 0.34378 0.34639 0.35262 0.35498 0.35746 0.36377 0.36422 0.37129 0.38057 0.38836 0.39055 0.39271 0.39828 0.40059 0.40877 0.41243 0.42088 0.42410 0.42969 0.43411 0.44230 0.44691 0.45088 0.45500 0.47176 0.47449 0.49048 0.49399 0.49813 0.51127 0.51927 0.53025 0.53730 0.54771 0.56287 0.56782 0.58008 0.58658 0.60166 0.60948 0.62450 0.62836 0.63630 0.65083 0.66088 0.67018 0.67898 0.68504 0.70203 0.75562 0.76570 0.77104 0.79919 0.81987 0.82572 0.84666 0.86685 0.88464 0.88903 0.90115 0.91445 0.92009 0.92864 0.94470 0.95401 0.96149 0.97302 0.97579 0.98784 0.99469 1.00523 1.01713 1.02887 1.04187 1.04921 1.05742 1.07840 1.09140 1.10158 1.11762 1.11832 1.12249 1.12724 1.13794 1.15030 1.16243 1.18111 1.19328 1.20237 1.21637 1.21865 1.26009 1.26466 1.28207 1.29216 1.30498 1.32513 1.37672 1.41079 1.44282 1.47239 1.48051 1.50628 1.67407 1.74875 22.30777 22.46726 22.52528 22.52698 22.55255 22.56744 22.59725 22.61490 22.62521 22.63854 22.65226 22.66433 22.67764 22.69709 22.70756 22.72122 22.74783 22.76500 22.80348 22.83400 31.59269 41.56776 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 45 O N 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 H H H H H -0.312607 -0.138322 -0.176812 0.060978 -0.657014 -0.398759 0.337175 -0.556760 0.168303 0.423816 -0.312035 0.028122 -0.435255 -0.392353 -0.377184 0.181947 -0.484862 -0.263097 -0.388425 -0.216407 -0.686930 -0.523588 0.209629 0.221389 0.249204 0.212242 0.192246 0.237789 0.207095 0.182382 0.195755 0.234777 0.290912 0.217118 0.196680 0.239178 0.227471 0.251268 0.227447 0.208769 0.207749 0.221258 0.219601 0.231486 0.238625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.312607 -0.138322 0.032818 0.060978 -0.186421 0.005729 0.337175 -0.111876 0.168303 0.423816 0.066102 0.028122 -0.200478 -0.101442 0.036614 0.181947 -0.245684 -0.035626 -0.137157 0.011040 -0.049154 0.166123 0.00000 6.72617621e-01 -7.88422456e-02 7.92444140e-01 2.72489760e+02 1.19798668e+01 2.73610283e+02 -5.98788994e+00 2.39228899e+00 1.35642174e+02 -4.9221 -0.0008 -0.0004 -0.0002 5.2167 8.7040 35.0097 59.2775 60.7967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9595 59.2738 60.7817 64.8061 78.3005 91.6774 131.6879 142.0782 148.9294 187.0679 201.2304 215.5682 238.1452 247.5267 259.4239 270.4409 282.4925 324.8653 353.3626 371.1306 385.7009 417.2793 431.4550 462.7143 472.4104 503.3869 525.7036 539.4656 549.8584 576.2839 581.5961 616.9175 621.8026 656.9990 718.4333 742.7446 743.9120 755.3893 779.3969 795.9374 805.7212 815.9183 850.3343 874.3522 890.0407 902.8103 908.7089 926.6867 938.3134 966.0634 973.6531 991.4143 1001.4338 1007.0018 1028.6214 1045.9281 1052.5239 1070.3587 1080.8984 1097.3110 1104.1366 1109.6941 1120.1185 1132.9520 1150.7028 1156.7834 1168.0750 1177.0217 1187.3044 1197.1380 1207.0688 1216.8808 1231.6658 1237.9574 1254.0131 1270.7910 1276.1115 1294.7179 1296.2077 1309.1741 1312.6809 1330.4970 1344.0299 1364.5961 1369.0711 1370.9532 1386.3075 1392.4665 1422.8544 1433.7752 1441.1814 1448.8612 1453.5506 1459.6912 1468.2807 1469.3892 1469.9481 1472.1039 1476.6916 1477.4898 1477.7956 1489.3200 1572.5962 1595.4622 1597.9480 1606.5569 2790.4869 2843.0281 2855.8345 2962.6590 2973.0971 2979.3885 2981.2433 2990.0227 3028.7508 3034.4342 3044.7848 3048.0456 3054.9807 3058.9738 3072.3640 3075.6843 3114.2750 3115.7317 3123.2507 3142.1016 3144.6985 3167.2158 3170.3996 3.9626 2.9235 2.6947 2.5260 2.8883 2.8752 3.1842 3.1210 1.1486 3.2428 2.6092 1.3020 3.7172 3.1723 3.1723 2.7844 3.3492 3.7225 3.3220 4.7200 3.6117 4.0213 3.2694 3.5197 4.0514 5.4970 4.8094 3.7431 3.9291 4.1837 3.5536 3.6060 4.2689 3.5435 5.3031 1.8499 1.3325 2.2558 3.0811 1.9146 2.0124 2.1317 3.2420 1.3277 2.2053 1.9590 1.8078 1.4353 2.8680 2.1548 1.4728 1.3317 2.5266 4.7063 2.4766 2.9480 2.8208 2.3837 2.2058 2.1561 2.1011 1.2513 2.0814 1.9659 1.3552 1.4056 1.1925 1.7317 1.4437 1.7861 1.5762 2.3112 1.5940 1.6882 1.3825 1.5704 1.5776 1.4656 1.4298 1.5446 1.5411 1.7170 1.8927 3.5522 3.3099 1.5288 1.4711 1.3191 1.7864 1.6094 1.5211 1.5799 1.1661 1.0616 2.2549 1.1724 1.1635 1.9608 1.1796 1.0708 1.0553 1.0890 6.4708 7.0819 6.9714 7.0761 1.0784 1.0722 1.0711 1.0313 1.0357 1.0602 1.0640 1.0615 1.0893 1.0999 1.0940 1.0910 1.1038 1.0952 1.1011 1.0989 1.1012 1.0874 1.0872 1.0935 1.0920 1.0982 1.0958 0.0029 0.0061 0.0059 0.0063 0.0104 0.0142 0.0325 0.0371 0.0150 0.0669 0.0623 0.0356 0.1242 0.1145 0.1258 0.1200 0.1575 0.2315 0.2444 0.3830 0.3166 0.4125 0.3586 0.4440 0.5327 0.8207 0.7831 0.6418 0.6999 0.8186 0.7082 0.8086 0.9725 0.9012 1.6127 0.6013 0.4345 0.7584 1.1028 0.7147 0.7697 0.8361 1.3811 0.5980 1.0293 0.9408 0.8795 0.7262 1.4877 1.1849 0.8226 0.7712 1.4929 2.8118 1.5439 1.9001 1.8411 1.6090 1.5184 1.5296 1.5092 0.9079 1.5386 1.4868 1.0573 1.1082 0.9587 1.4134 1.1991 1.5082 1.3531 2.0164 1.4247 1.5243 1.2809 1.4942 1.5136 1.4475 1.4154 1.5597 1.5646 1.7908 2.0144 3.8972 3.6552 1.6929 1.6658 1.5069 2.1308 1.9493 1.8614 1.9540 1.4516 1.3327 2.8641 1.4914 1.4812 2.5036 1.5155 1.3773 1.3579 1.4231 9.4285 10.6212 10.4881 10.7605 4.9475 5.1063 5.1467 5.3332 5.3941 5.5447 5.5717 5.5914 5.8876 5.9673 5.9754 5.9718 6.0695 6.0382 6.1240 6.1248 6.2928 6.2194 6.2486 6.3608 6.3623 6.4904 6.4897 0.1207 0.6573 0.7692 0.2108 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