Gaussian 09 GINC-KIMIK2080 CBGUSER 000296521 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.22899999999976 0 1 AuxInfo=1/0/N:24,26,25,23,9,8,16,19,17,14,15,12,13,6,11,10,20,22,21,18,7,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:49OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s7;s6;s9s10;s11;s10;s5s13;s12;s11;s1s14;s13;s2s16s18;s3s17;s4s19s21;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17269.inp" -scrdir="/scratch/" chk=000296521.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296521 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 21 23 23 23 24 24 24 25 25 25 26 26 26 18 23 20 24 21 25 22 26 7 15 7 8 11 27 10 28 9 29 30 12 31 32 12 14 13 17 16 15 19 18 33 34 20 35 21 36 20 22 37 22 38 39 40 41 42 43 44 45 46 47 48 49 1.3885 1.4483 1.376 1.4497 1.3821 1.4548 1.393 1.4554 1.4805 1.2896 1.5577 1.5404 1.5117 1.1194 1.5186 1.13 1.5301 1.1059 1.1091 1.5033 1.111 1.1101 1.4013 1.4079 1.411 1.3981 1.4051 1.4799 1.3988 1.3914 1.0896 1.0998 1.3977 1.0892 1.4021 1.0896 1.4222 1.3979 1.0902 1.414 1.0943 1.0937 1.0966 1.0945 1.0959 1.0952 1.0964 1.0953 1.0936 1.095 1.0952 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 18 20 21 22 7 7 7 7 8 8 11 5 5 5 6 6 10 6 6 6 9 9 29 8 8 8 12 12 31 7 7 12 6 6 13 9 9 10 11 11 15 10 10 18 5 5 13 12 12 20 11 11 21 1 1 14 13 13 22 2 2 16 3 3 17 4 4 19 1 1 1 38 38 39 2 2 2 41 41 42 3 3 3 44 44 45 4 4 4 47 47 48 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 15 8 11 27 11 27 27 6 10 28 10 28 28 9 29 30 29 30 30 12 31 32 31 32 32 12 14 14 13 17 17 10 16 16 15 19 19 18 33 33 13 34 34 20 35 35 21 36 36 14 20 20 22 37 37 16 18 18 17 22 22 19 21 21 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.8897 118.0015 115.5622 113.0153 120.156 110.7841 111.908 107.1628 108.8891 108.6219 109.4059 114.6464 107.5683 106.3883 112.7842 107.3007 107.7697 110.1772 110.4255 109.6169 110.322 109.9723 106.253 112.1539 110.3475 109.4192 108.9511 110.2163 105.5431 122.8245 117.3884 119.7865 119.5911 120.428 119.9619 121.9085 118.2963 119.79 117.9023 120.5601 121.5305 120.6233 118.7179 120.6458 124.4975 118.5143 116.9833 120.6239 120.8915 118.4831 119.6976 121.4163 118.8861 124.6937 115.5927 119.7039 119.4449 121.3922 119.1627 112.832 127.7108 119.4535 115.3177 124.4229 120.0742 117.3762 122.2752 120.2289 110.63 110.0968 101.7593 111.7242 111.1651 111.0495 110.0737 109.984 101.879 110.9083 111.8645 111.7855 111.456 102.0652 108.5793 111.7562 111.1639 111.452 110.3398 102.203 109.5975 111.7018 111.3616 111.269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 18 18 18 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 15 15 15 7 7 8 8 8 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 8 8 27 27 5 5 6 6 28 28 6 6 6 29 29 29 30 30 30 8 8 31 31 32 32 7 7 14 14 7 7 12 12 6 6 17 17 6 6 13 13 9 9 10 10 11 11 19 19 11 11 15 15 10 10 33 33 12 12 35 35 11 11 36 36 1 1 14 14 13 13 37 37 3 3 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 18 18 23 23 23 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 7 7 7 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 14 20 38 39 40 16 18 41 42 43 17 22 44 45 46 19 21 47 48 49 6 10 28 13 34 5 10 28 5 10 28 5 10 28 9 29 30 9 29 30 9 29 30 13 17 13 17 13 17 12 14 12 14 12 14 12 31 32 12 31 32 12 31 32 10 16 10 16 10 16 9 16 9 16 18 33 18 33 15 19 15 19 21 36 21 36 20 35 20 35 5 34 5 34 22 37 22 37 1 20 1 20 2 18 2 18 3 22 3 22 2 16 2 16 4 21 4 21 4 19 4 19 13.745 -167.3924 55.7293 -68.2496 173.9219 -176.7246 3.9866 60.6812 -61.8112 179.5002 -130.9451 54.0176 -50.4113 -169.8348 72.3648 -108.3742 75.5982 -58.2699 -177.194 64.71 -26.1834 -152.4958 92.24 0.1244 -179.0505 -83.0726 40.495 159.0198 38.6537 162.2214 -79.2538 158.5885 -77.8438 40.681 -62.4046 175.4766 58.7464 174.1136 51.9949 -64.7353 55.0443 -67.0745 176.1953 -28.1551 153.4281 94.654 -83.7628 -146.7676 34.8156 117.8918 -62.3833 -9.5118 170.2131 -127.7624 51.9626 51.2313 -70.4355 173.8573 173.4113 51.7445 -63.9628 -69.7072 168.626 52.9187 -20.1866 160.6512 102.2761 -76.886 -142.3598 38.478 -0.9908 178.1591 179.2906 -1.5595 -178.8931 2.4101 0.8406 -177.8562 4.0969 -176.8622 -177.4789 1.562 177.8498 -2.128 -0.5611 179.4611 -179.7571 -0.2016 1.0624 -179.3821 12.0815 -168.7321 -166.9495 12.2369 -0.8615 179.2892 178.1441 -1.7052 179.2029 0.3839 -2.1255 179.0555 -179.1935 0.1604 1.2405 -179.4056 -176.3775 -1.1074 3.6008 178.8709 -0.5588 -179.806 178.3646 -0.8826 -176.9303 -0.8174 2.9223 179.0353 -7.4559 176.627 177.7286 1.8115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 16307 LenP2D= 50535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.89D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00323 0.00417 0.00645 0.00676 0.00876 0.01027 0.01121 0.01189 0.01241 0.01326 0.01424 0.01603 0.01665 0.01735 0.01839 0.01883 0.01998 0.02025 0.02067 0.02077 0.02089 0.02099 0.02101 0.02111 0.02144 0.02215 0.02454 0.02633 0.02845 0.03490 0.03566 0.04264 0.04427 0.04970 0.05072 0.05462 0.05766 0.06094 0.07251 0.07800 0.08490 0.09372 0.09963 0.10040 0.10096 0.10155 0.10591 0.10595 0.10671 0.10739 0.10943 0.12686 0.14964 0.15631 0.15805 0.15878 0.15937 0.15993 0.15998 0.16002 0.16005 0.16008 0.16021 0.16040 0.16077 0.16186 0.16195 0.16212 0.16348 0.16977 0.19446 0.20698 0.22104 0.23064 0.23183 0.23301 0.23601 0.24029 0.24118 0.24808 0.24937 0.24959 0.25008 0.25112 0.25721 0.26047 0.27211 0.28431 0.29619 0.30184 0.30459 0.30680 0.31470 0.31667 0.31950 0.32502 0.32597 0.32704 0.33037 0.33346 0.33703 0.34042 0.34074 0.34123 0.34162 0.34218 0.34225 0.34259 0.34319 0.34381 0.34423 0.34425 0.34492 0.34780 0.34857 0.34901 0.35159 0.36003 0.37631 0.37705 0.38446 0.38550 0.39638 0.40854 0.41592 0.41679 0.42721 0.43954 0.44198 0.44674 0.45323 0.45896 0.46128 0.46474 0.47022 0.49138 0.50463 0.52853 0.65726 0.72734 RFO step: Lambda=-2.97915805D-08. 1 2 0.00076150 0.00000026 0.00000024 0.00000015 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 R49 R50 R51 R52 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 A89 A90 A91 A92 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 2.66288 2.76715 2.65978 2.79194 2.66607 2.80373 2.67552 2.80184 2.85261 2.47557 2.94069 2.93812 2.87800 2.09587 2.89296 2.10467 2.91224 2.09014 2.09263 2.88054 2.09951 2.09111 2.67738 2.67699 2.69341 2.66202 2.67778 2.79071 2.67614 2.66219 2.06820 2.08253 2.65824 2.07086 2.67136 2.07071 2.70419 2.65985 2.07125 2.69832 2.09244 2.09254 2.07911 2.09329 2.08244 2.08054 2.08677 2.07936 2.09032 2.08851 2.07969 2.09076 2.04508 2.05376 2.01111 1.99536 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2.07123 2.69836 2.09243 2.09253 2.07911 2.09328 2.08247 2.08053 2.08675 2.07935 2.09030 2.08849 2.07968 2.09074 2.04511 2.05381 2.01104 1.99530 2.04581 1.92557 1.94054 1.88197 1.94101 1.86940 1.90285 2.01375 1.89517 1.81739 1.96298 1.87868 1.88642 1.91349 1.91416 1.90929 1.92564 1.92681 1.87404 1.95740 1.89936 1.92533 1.91154 1.91434 1.85284 2.13867 2.05699 2.08748 2.06923 2.13499 2.07753 2.12328 2.09130 2.06858 2.06723 2.09590 2.12006 2.12279 2.05856 2.10176 2.19342 2.03599 2.05346 2.13568 2.10431 2.04319 2.11253 2.11331 2.05714 2.16808 2.03705 2.07795 2.10632 2.11104 2.06581 2.04034 2.16689 2.07370 2.05679 2.13550 2.08986 2.07001 2.13018 2.08235 1.94431 1.94041 1.83535 1.91098 1.91655 1.91498 1.92617 1.93823 1.82994 1.91918 1.91617 1.93253 1.93921 1.83765 1.91546 1.93363 1.91743 1.91912 1.93832 1.84011 1.92012 1.92927 1.91626 1.91861 -0.01160 3.11435 1.08163 -1.05505 -3.12635 -2.27369 0.94097 1.03801 -1.09496 3.10034 -2.12161 1.06894 -0.98679 -3.08113 1.13732 -2.03191 1.14840 -1.01189 -3.10200 1.11331 -0.50877 -2.73037 1.54599 0.01951 -3.09467 -1.41554 0.77148 2.84752 0.74648 2.93351 -1.27364 2.83155 -1.26461 0.81143 -1.12601 3.04032 0.98920 2.99542 0.87857 -1.17255 0.91789 -1.19897 3.03310 -0.53941 2.66026 1.61380 -1.46971 -2.61198 0.58769 2.02862 -1.10321 -0.22170 2.92966 -2.29320 0.85815 0.88576 -1.23188 3.02518 2.99568 0.87804 -1.14808 -1.21885 2.94669 0.92057 -0.33750 2.79570 1.77313 -1.37685 -2.48314 0.65006 -0.00208 -3.13539 3.12959 -0.00372 -3.13314 0.02150 0.01792 -3.11063 0.09387 -3.04890 -3.10386 0.03656 3.08195 -0.08126 -0.00129 3.11868 -3.13972 -0.00052 -0.00625 3.13295 0.20446 -2.96478 -2.93594 0.17800 -0.02172 3.11530 3.11867 -0.02750 3.10385 -0.02175 -0.05110 3.10647 -3.07023 0.00236 0.07367 -3.13692 3.14061 -0.04861 0.01997 3.11393 -0.04811 -3.11534 3.07869 0.01146 -3.13217 -0.02821 0.01388 3.11784 -0.02579 -3.12841 -3.11753 0.06304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.004077 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.716288e-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 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 21 23 23 23 24 24 24 25 25 25 26 26 26 18 23 20 24 21 25 22 26 7 15 7 8 11 27 10 28 9 29 30 12 31 32 12 14 13 17 16 15 19 18 33 34 20 35 21 36 20 22 37 22 38 39 40 41 42 43 44 45 46 47 48 49 1.4091 1.4643 1.4075 1.4774 1.4108 1.4837 1.4158 1.4827 1.5095 1.31 1.5561 1.5548 1.523 1.1091 1.5309 1.1137 1.5411 1.1061 1.1074 1.5243 1.111 1.1066 1.4168 1.4166 1.4253 1.4087 1.417 1.4768 1.4162 1.4088 1.0944 1.102 1.4067 1.0959 1.4136 1.0958 1.431 1.4075 1.0961 1.4279 1.1073 1.1073 1.1002 1.1077 1.102 1.101 1.1043 1.1003 1.1062 1.1052 1.1005 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 18 20 21 22 7 7 7 7 8 8 11 5 5 5 6 6 10 6 6 6 9 9 29 8 8 8 12 12 31 7 7 12 6 6 13 9 9 10 11 11 15 10 10 18 5 5 13 12 12 20 11 11 21 1 1 14 13 13 22 2 2 16 3 3 17 4 4 19 1 1 1 38 38 39 2 2 2 41 41 42 3 3 3 44 44 45 4 4 4 47 47 48 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 15 8 11 27 11 27 27 6 10 28 10 28 28 9 29 30 29 30 30 12 31 32 31 32 32 12 14 14 13 17 17 10 16 16 15 19 19 18 33 33 13 34 34 20 35 35 21 36 36 14 20 20 22 37 37 16 18 18 17 22 22 19 21 21 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.1742 117.6715 115.2284 114.3255 117.2188 110.3223 111.1834 107.8326 111.2082 107.1132 109.027 115.3754 108.5912 104.13 112.4672 107.6437 108.081 109.6422 109.674 109.3904 110.3301 110.3969 107.3724 112.1539 108.8313 110.3079 109.5197 109.6833 106.1598 122.5367 117.858 119.603 118.5562 122.3277 119.0338 121.6556 119.8209 118.5219 118.4411 120.0863 121.4726 121.6266 117.9505 120.4187 125.6725 116.6558 117.654 122.3654 120.5689 117.0656 121.0384 121.0847 117.8658 124.2242 116.7109 119.059 120.6842 120.9562 118.3591 116.9089 124.1482 118.8135 117.8447 122.3538 119.7425 118.6056 122.0497 119.3081 111.3999 111.1766 105.159 109.4915 109.81 109.7208 110.362 111.0496 104.8487 109.9585 109.7885 110.7301 111.1094 105.2898 109.752 110.7908 109.854 109.9575 111.0572 105.4339 110.0154 110.5376 109.7929 109.9271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 18 18 18 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 15 15 15 7 7 8 8 8 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 8 8 27 27 5 5 6 6 28 28 6 6 6 29 29 29 30 30 30 8 8 31 31 32 32 7 7 14 14 7 7 12 12 6 6 17 17 6 6 13 13 9 9 10 10 11 11 19 19 11 11 15 15 10 10 33 33 12 12 35 35 11 11 36 36 1 1 14 14 13 13 37 37 3 3 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 18 18 23 23 23 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 7 7 7 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 14 20 38 39 40 16 18 41 42 43 17 22 44 45 46 19 21 47 48 49 6 10 28 13 34 5 10 28 5 10 28 5 10 28 9 29 30 9 29 30 9 29 30 13 17 13 17 13 17 12 14 12 14 12 14 12 31 32 12 31 32 12 31 32 10 16 10 16 10 16 9 16 9 16 18 33 18 33 15 19 15 19 21 36 21 36 20 35 20 35 5 34 5 34 22 37 22 37 1 20 1 20 2 18 2 18 3 22 3 22 2 16 2 16 4 21 4 21 4 19 4 -0.7183 178.3868 62.0162 -60.4057 -179.0831 -130.2465 53.9499 59.407 -62.7987 177.5703 -121.5522 61.2507 -56.5809 -176.5803 65.1168 -116.3961 65.8203 -57.9566 -177.7111 63.8076 -29.1567 -156.4425 88.575 1.1171 -177.3113 -81.0833 44.2259 163.1704 42.7828 168.0919 -72.9635 162.2519 -72.439 46.5056 -64.5157 174.194 56.6777 171.6326 50.3423 -67.1741 52.5957 -68.6946 173.7891 -30.9182 152.4142 92.4425 -84.225 -149.6725 33.6599 116.2 -63.2416 -12.7308 167.8276 -131.4192 49.1392 50.7277 -70.6061 173.3058 171.6219 50.2882 -65.8 -69.8569 168.8094 52.7212 -19.3142 160.2024 101.6232 -78.8602 -142.2456 37.271 -0.1148 -179.6375 179.3174 -0.2053 -179.5194 1.2292 1.022 -178.2294 5.3837 -174.6861 -177.8369 2.0933 176.5761 -4.6582 -0.0761 178.6895 -179.8922 -0.034 -0.3605 179.4976 11.7166 -169.8691 -168.2126 10.2017 -1.2445 178.497 178.6835 -1.5749 177.8343 -1.2512 -2.9325 177.982 -175.9086 0.1282 4.2286 -179.7346 179.9491 -2.7779 1.1449 178.4179 -2.7572 -178.4863 176.3963 0.6672 -179.4564 -1.6108 0.7954 178.6411 -1.483 -179.2515 -178.6286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:24,26,25,23,9,8,16,19,17,14,15,12,13,6,11,10,20,22,21,18,7,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:49OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s7;s6;s9s10;s11;s10;s5s13;s12;s11;s1s14;s13;s2s16s18;s3s17;s4s19s21;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868337 0.000000 11.066944 11.271343 0.000000 11.239524 11.960430 2.943236 0.000000 5.240623 6.326232 6.426925 6.059934 0.000000 6.270343 6.464549 4.875268 5.705975 2.557733 0.000000 4.963217 5.699432 6.127101 6.439240 1.480538 1.557723 0.000000 6.482343 6.081786 5.407089 6.349844 3.290171 1.540398 2.549951 0.000000 5.700213 4.801671 6.733167 7.854078 4.008144 2.517963 3.019140 1.530138 0.000000 3.733831 4.181255 7.418798 7.878907 2.419793 2.562185 1.518592 2.866482 2.539756 0.000000 7.495566 7.902752 3.643902 4.195098 2.886742 1.511729 2.543443 2.483124 3.838840 3.874363 0.000000 4.198682 3.625680 7.660498 8.457738 3.515694 2.901048 2.564534 2.517130 1.503270 1.401305 4.346411 0.000000 7.605848 8.354411 4.175752 3.668113 2.452623 2.526431 2.872233 3.353885 4.723206 4.268673 1.410995 4.981092 0.000000 2.462431 3.741363 8.613439 8.835681 2.957663 3.851508 2.501103 4.258684 3.823963 1.407933 5.034578 2.430253 5.202277 0.000000 6.510228 7.530450 5.653449 4.895534 1.289640 2.851610 2.402815 3.573976 4.668882 3.590922 2.477006 4.517595 1.479946 4.246511 0.000000 3.665780 2.310706 9.020964 9.848966 4.669560 4.300070 3.842904 3.793466 2.497373 2.427885 5.751249 1.405149 6.346096 2.799031 5.756163 0.000000 8.729017 8.958354 2.352353 3.727958 4.278001 2.526048 3.808454 3.253604 4.577147 5.066886 1.398117 5.356862 2.432304 6.279258 3.767398 6.737822 0.000000 1.388534 2.511934 9.836585 10.163717 4.253813 4.987174 3.795552 5.114812 4.315776 2.431922 6.280428 2.812966 6.510302 1.391443 5.533119 2.435388 7.486382 0.000000 8.917454 9.735957 3.729947 2.384471 3.697925 3.817098 4.253046 4.543516 5.996824 5.663101 2.440183 6.359244 1.398781 6.547453 2.512365 7.723699 2.820647 7.867280 0.000000 2.378389 1.375953 10.023634 10.631211 4.977628 5.172992 4.330724 4.929744 3.793439 2.813465 6.589362 2.434947 7.011621 2.433084 6.193123 1.397714 7.689347 1.422191 8.396935 0.000000 9.891874 10.261674 1.382111 2.458348 5.092133 3.811280 4.928704 4.472311 5.885265 6.285024 2.421368 6.658997 2.797469 7.429746 4.276167 8.051287 1.402113 8.691812 2.437981 8.972266 0.000000 9.975562 10.606798 2.473659 1.393048 4.858094 4.314233 5.107734 4.996659 6.486481 6.533379 2.803451 7.082777 2.415216 7.544697 3.784443 8.478656 2.439711 8.857596 1.397924 9.281439 1.413962 0.000000 1.448260 4.298550 11.228298 11.079999 5.141179 6.634946 5.159448 7.071903 6.557881 4.257376 7.662309 5.077087 7.550214 2.854245 6.334549 4.843483 8.948825 2.417539 8.759227 3.689398 9.987640 9.904457 0.000000 2.548273 1.449669 12.433113 12.946141 7.078412 7.571085 6.602664 7.333984 6.144910 5.118961 8.966778 4.851294 9.291076 4.319567 8.323092 3.653007 10.092951 2.931769 10.657573 2.422347 11.365628 11.618158 3.859098 0.000000 12.007853 12.427758 1.454805 2.957791 7.323646 5.991994 7.092524 6.717172 8.029865 8.469876 4.706125 8.850674 5.042825 9.566770 6.490761 10.225667 3.509723 10.844464 4.361640 11.148502 2.400393 3.029096 12.050324 13.530250 0.000000 12.139664 12.620596 3.254160 1.455379 6.951064 6.449973 7.336059 6.792206 8.314280 8.683444 4.986214 9.088138 4.553749 9.733313 5.768325 10.449698 4.406552 11.003581 3.342013 11.337998 3.132029 2.375722 12.070345 13.678156 3.412666 0.000000 6.471049 6.551855 4.909111 6.196417 3.451391 1.119437 2.169971 2.174220 2.706657 2.933411 2.159402 3.135600 3.383204 4.158346 3.833914 4.430418 2.682409 5.204820 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8.962017 1.407534 9.399370 1.427890 0.000000 1.464314 4.319643 11.240592 11.207791 5.284242 6.639188 5.182559 7.161427 6.639890 4.289492 7.682564 5.140985 7.637858 2.873574 6.512009 4.894527 8.937585 2.452468 8.872630 3.750265 10.003746 9.985667 0.000000 2.930975 1.477432 12.578663 12.990138 7.039473 7.601012 6.667479 7.244938 6.084538 5.173592 8.995062 4.826840 9.274035 4.454984 8.285763 3.586156 10.166903 3.111698 10.645158 2.468860 11.434888 11.651429 4.289559 0.000000 11.955020 12.510748 1.483668 3.083943 7.356720 6.025469 7.067867 6.854452 8.131950 8.461219 4.724554 8.899547 5.069263 9.521232 6.501452 10.287081 3.525369 10.826361 4.396694 11.181598 2.444595 3.095177 11.880703 13.598954 0.000000 12.362583 12.887825 3.145825 1.482671 7.121314 6.530126 7.439834 6.898584 8.420208 8.828561 5.067734 9.234343 4.689852 9.905828 5.921838 10.620027 4.406587 11.210737 3.482711 11.540650 3.114931 2.435628 12.314514 13.736037 3.496217 0.000000 6.457946 6.575739 5.016009 6.286907 3.490440 1.109089 2.169961 2.159231 2.667801 2.892964 2.156588 3.086954 3.393559 4.126525 3.846682 4.397599 2.719726 5.185662 4.588777 5.301781 4.111714 4.885973 6.825765 7.761166 5.977116 7.036485 0.000000 5.073340 6.195424 6.243224 6.587731 2.083262 2.170860 1.113743 3.483888 3.899891 2.154621 2.869367 3.344084 3.185687 2.720023 2.851027 4.504083 3.993808 4.075219 4.462877 4.820140 5.059393 5.268350 5.010747 7.098828 6.906992 7.670521 2.384646 0.000000 7.626810 7.097545 5.028432 6.187253 4.224529 2.190579 3.511032 1.106057 2.186944 3.960454 2.711854 3.495273 3.713434 5.372720 4.254264 4.700195 3.059850 6.231385 4.685385 5.947228 4.208611 4.892990 8.245457 8.174839 6.389078 6.445718 2.546447 4.328016 0.000000 6.592603 6.354027 5.984146 6.353751 2.978716 2.187891 2.758924 1.107372 2.188784 3.096924 2.841469 2.884518 3.226771 4.372849 3.156598 4.082097 3.827195 5.255356 4.372156 5.133214 4.853387 5.066613 7.148985 7.196688 7.252836 6.769159 3.077856 3.820257 1.783550 0.000000 6.235675 5.246711 6.812855 8.243311 4.799138 2.845183 3.570862 2.171319 1.111014 3.166187 4.173175 2.165552 5.284039 4.403392 5.429481 2.978519 4.680834 4.863379 6.526911 4.276835 6.057379 6.861861 7.106614 6.543644 8.001904 8.698234 2.533113 4.207888 2.450379 3.090087 0.000000 6.224115 4.959677 7.561948 8.564828 4.775173 3.497338 3.990213 2.187047 1.106570 3.391127 4.713509 2.164326 5.499719 4.556109 5.389898 2.706874 5.429990 4.852166 6.718882 4.082326 6.679334 7.235337 7.212994 6.016844 8.873093 8.888392 3.721205 4.926832 2.569759 2.488086 1.772902 0.000000 2.764845 4.675503 8.721697 8.721803 2.847919 4.186015 2.673165 4.889354 4.724464 2.158225 5.141108 3.427393 5.117338 1.094445 4.094865 3.887209 6.417553 2.178012 6.391934 3.446700 7.465461 7.464908 2.549473 5.193111 9.411634 9.799705 4.500738 2.553703 5.958755 4.904920 5.260581 5.486962 0.000000 7.099059 8.299562 6.329975 5.050176 2.055711 3.945651 3.411402 4.519371 5.631490 4.498830 3.470641 5.444560 2.214960 4.987252 1.102026 6.593321 4.649908 6.236754 2.744248 6.957068 4.930644 4.145891 6.863252 8.753569 7.035900 6.005148 4.947577 3.802852 5.156264 3.913260 6.432154 6.210648 4.636574 0.000000 4.557210 2.558893 9.628989 10.582009 5.625955 4.970070 4.767081 4.219739 2.758517 3.437454 6.441278 2.188220 7.136892 3.888689 6.656646 1.095852 7.335549 3.421307 8.503868 2.140666 8.680057 9.197264 5.848501 3.758732 10.802612 11.109259 4.978764 5.457287 4.899654 4.491722 3.035600 2.544131 4.982696 7.431651 0.000000 8.969224 9.044903 2.599835 4.639217 5.023142 2.811968 4.220839 3.453060 4.523714 5.305616 2.186099 5.425645 3.446782 6.560962 4.675923 6.758442 1.095773 7.699497 3.914574 7.789019 2.155708 3.437354 9.230787 10.224216 3.712446 5.129451 2.560653 4.352276 2.988428 4.177015 4.296159 5.295700 6.783966 5.618558 7.171262 0.000000 9.358852 10.406313 4.637519 2.620905 4.068169 4.723196 4.900164 5.410146 6.847031 6.303688 3.461508 7.103333 2.191725 7.056618 2.769623 8.429367 3.915167 8.398007 1.096056 9.022260 3.432719 2.155940 9.106007 11.038449 5.118467 3.666885 5.545916 5.090085 5.584225 5.022796 7.420260 7.459842 6.728435 2.537233 9.166743 5.010316 0.000000 2.133890 4.851112 10.955984 10.659473 4.726378 6.456835 4.933559 6.975735 6.646880 4.220244 7.364367 5.202198 7.129451 2.864582 5.885085 5.131786 8.683934 2.780477 8.297284 4.124721 9.657992 9.494608 1.107274 4.720933 11.597909 11.765006 6.811992 4.840919 8.076185 6.813135 7.251019 7.200773 2.328384 6.092482 6.127822 9.100134 8.421238 0.000000 2.131168 4.799708 10.731135 10.815599 5.167704 6.322654 4.897410 7.047727 6.594995 4.181350 7.316817 5.155331 7.350051 2.849003 6.357107 5.091076 8.491694 2.765615 8.564344 4.097548 9.548391 9.595951 1.107325 5.046725 11.277206 11.981668 6.384896 4.506085 8.095554 7.167428 6.937120 7.306106 2.357685 6.801702 6.086530 8.743451 8.857811 1.808438 0.000000 2.048727 4.743993 12.322424 12.255340 6.349894 7.734668 6.282571 8.230937 7.644775 5.360746 8.779443 6.129665 8.712443 3.947395 7.558871 5.730583 10.029705 3.331684 9.924825 4.466299 11.088788 11.052674 1.100219 4.460118 12.934046 13.379852 7.895682 6.085859 9.314483 8.206422 8.089202 8.166506 3.643103 7.850089 6.605156 10.312794 10.118208 1.806175 1.805228 0.000000 3.431565 2.132779 12.460880 12.719534 6.818064 7.524647 6.621873 7.024015 5.958434 5.185407 8.855362 4.795874 9.035917 4.591301 7.997524 3.644714 10.064346 3.415314 10.367173 2.765400 11.281922 11.415201 4.702057 1.107719 13.538302 13.398737 7.826135 7.191597 7.944216 6.821842 6.568669 5.761108 5.333033 8.378889 3.773390 10.193897 10.701469 4.889227 5.546253 4.956160 0.000000 2.255469 2.136988 12.766841 13.041779 6.960234 7.786922 6.680089 7.630023 6.588317 5.252375 9.126394 5.197479 9.308041 4.273153 8.234387 4.119142 10.348330 2.914420 10.661204 2.797247 11.580914 11.725005 3.448883 1.101981 13.700911 13.884614 7.960093 6.980739 8.626274 7.566208 7.064348 6.668439 4.814496 8.645726 4.521341 10.467910 10.995321 3.934279 4.290631 3.457115 1.809625 0.000000 3.847025 2.056367 13.470971 13.995273 8.103175 8.516885 7.661615 8.095326 6.836021 6.146219 9.947023 5.673546 10.292959 5.476957 9.346245 4.337046 11.071247 4.110681 11.673155 3.340757 12.368612 12.643384 5.174378 1.100974 14.510647 14.710080 8.606955 8.081526 8.968648 8.094270 7.199349 6.684018 6.230305 9.833946 4.287491 11.061360 12.094258 5.696064 5.899617 5.198637 1.806919 1.812569 0.000000 12.226640 12.951948 2.144950 2.376522 7.404052 6.432726 7.333935 7.289148 8.654398 8.797129 5.011303 9.343649 5.043834 9.792500 6.418442 10.752643 4.002829 11.142888 4.111512 11.589046 2.721334 2.822712 12.058185 13.959716 1.104273 2.914394 6.539063 7.172076 6.901483 7.543790 8.646247 9.387009 9.590730 6.791386 11.326076 4.437912 4.628509 11.685561 11.482062 13.101299 13.850250 14.012375 14.913452 0.000000 12.890475 13.312948 2.067135 3.892910 8.368973 6.873212 8.011342 7.591657 8.823644 9.354540 5.639186 9.693163 6.077091 10.459792 7.529978 11.059460 4.343947 11.732889 5.407228 12.013563 3.331847 4.055189 12.866986 14.446972 1.100348 3.963146 6.747180 7.874318 7.010717 8.035561 8.610609 9.514052 10.401746 8.075065 11.505084 4.337541 6.116911 12.618561 12.252402 13.922672 14.394203 14.593244 15.327993 1.814605 0.000000 11.490285 12.158159 2.129343 3.728788 7.172873 5.828021 6.764946 6.844008 8.015449 8.141112 4.647126 8.657785 5.087716 9.119431 6.446789 10.020898 3.529068 10.418590 4.608716 10.837140 2.764116 3.502971 11.361275 13.271625 1.106151 4.425393 5.642647 6.446767 6.491216 7.340924 7.816224 8.853105 8.963967 7.058233 10.586703 3.620018 5.373347 11.143586 10.681543 12.389774 13.294366 13.320397 14.174756 1.809058 1.806992 0.000000 12.527070 12.871313 2.466166 2.144129 7.428470 6.442354 7.533648 6.751483 8.222633 8.879484 5.038984 9.164492 4.973541 10.042810 6.326027 10.545509 4.124162 11.317608 3.963397 11.549781 2.851754 2.717072 12.567451 13.810659 2.961621 1.105192 6.812491 7.767037 6.156021 6.766695 8.376557 8.679582 10.023939 6.578889 10.962837 4.642990 4.397817 12.100362 12.198377 13.650274 13.514437 14.017426 14.745187 2.681069 3.226920 3.994924 0.000000 13.305553 13.928278 3.941983 2.068322 8.029342 7.570196 8.417080 7.985634 9.510317 9.834798 6.084588 10.293022 5.620512 10.864991 6.792033 11.681827 5.419501 12.190254 4.319407 12.571037 4.071905 3.329954 13.187879 14.751583 3.946372 1.100525 8.065529 8.590226 7.546045 7.834142 9.788263 9.983092 10.697136 6.770543 12.191049 6.125951 4.314095 12.606017 12.839552 14.238225 14.406938 14.868482 15.739410 3.167535 4.272807 4.891265 1.812735 0.000000 12.143135 12.573659 3.808983 2.131979 6.884479 6.445557 7.322002 6.609839 8.137665 8.631182 5.068619 8.969797 4.580963 9.719249 5.673791 10.316092 4.614405 10.977669 3.450003 11.252426 3.527129 2.745370 12.155679 13.354687 4.437543 1.106385 7.081587 7.698406 6.168872 6.329113 8.524875 8.496428 9.664216 5.666122 10.768022 5.389834 3.522704 11.558415 11.919892 13.218478 12.938268 13.541233 14.324879 3.950253 4.926369 5.330059 1.809323 1.806992 0.000000 0.5986502 0.0774075 0.0732188 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= 284 284 285 285 285 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 16220 LenP2D= 50135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.06D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 284 284 284 285 285 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1167.74198494309 -1167.86332416028 -0.121339217194 -1167.98730316758 -0.123979007293 -1167.14591827640 0.841384891172 -1167.97871643928 -0.832798162874 -1168.08183818839 -0.103121749115 -1168.08243275151 -0.000594563120 -1168.08258080564 -0.000148054127 -1168.08260624192 -0.000025436280 -1168.08261055426 -0.000004312339 -1168.08269314951 -0.000082595248 -1168.08270725712 -0.000014107611 -1168.08270666817 0.000000588950 -1168.08270735779 -0.000000689623 -1168.08270736513 -0.000000007342 -1168.08270736574 -0.000000000608 -1168.08270736580 -0.000000000062 -1168.08270736583 -0.000000000023 -1168.08270737 18 1.163633334566e+03 -7.256236614685e+03 2.659221960583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04296267e+00 4.41703365e-01 3.14620181e-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 46 47 48 49 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002880400 0.007573339 0.003943498 -0.004632393 -0.003833972 -0.001927015 0.003535700 -0.005992144 -0.006304538 0.005335232 0.006952971 0.006589366 -0.019834902 0.011411560 0.000913414 -0.003369691 -0.002184766 0.006677513 0.006523305 -0.004883915 0.008531463 0.000149972 -0.003602705 -0.005206098 0.004174437 -0.009116936 -0.005809613 0.003058466 0.003054793 0.005231985 -0.004606943 -0.005989655 0.009764139 -0.000571993 -0.006840575 -0.003140517 -0.012811157 0.007195722 -0.003755017 0.004315097 0.001356274 0.000285928 0.019429701 -0.001968565 -0.002365286 0.006048626 0.005893876 0.002343880 -0.004318592 0.003936551 -0.003515848 -0.003601510 -0.008693428 -0.003410871 0.000760216 -0.000818002 0.000129630 0.011639811 -0.010294142 -0.003168418 -0.008035532 -0.005521323 -0.004063979 -0.006632134 0.006719150 0.004569993 -0.011589534 -0.003562754 0.000360177 -0.013341750 -0.009561837 -0.003590187 0.009745168 -0.007350759 -0.000746312 0.009250773 0.005647409 0.004216744 0.000849545 0.002337068 -0.006400728 0.000958746 0.000598882 -0.009597563 0.000793071 -0.000134246 0.001489958 -0.000565051 0.000492326 0.001112442 0.002816564 0.000030873 0.000206787 -0.000890383 0.000804299 0.001779492 0.001163858 0.002448631 0.000885493 -0.001647300 0.002157199 -0.000073374 -0.001786171 -0.002402738 -0.001819782 0.000387494 -0.003072979 0.001284603 0.001280156 0.003387924 -0.000413956 0.004878397 0.006101981 -0.003166178 0.004237857 0.004821642 0.007030312 0.000296487 0.008275889 0.003063308 -0.005035040 0.004145657 -0.000838879 -0.005545004 0.002057044 0.001301020 -0.008149266 0.001711723 -0.000151760 0.002552604 0.003268214 0.001827542 0.007046296 0.000709091 0.006230571 0.000635431 0.001383434 0.008659775 0.002729347 -0.006938123 -0.003200963 0.006582895 -0.001992911 -0.006969676 -0.001330503 0.000282954 -0.008792475 0.019834902 0.005569664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.10132299865 -1168.10134291664 -0.000019917990 -1168.10134252492 0.000000391722 -1168.10134306592 -0.000000541003 -1168.10134308674 -0.000000020823 -1168.10134309653 -0.000000009788 -1168.10134309737 -0.000000000838 -1168.10134309736 0.000000000009 -1168.10134309741 -0.000000000046 -1168.10134310 9 1.162441852225e+03 -7.200326604126e+03 2.631954051287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.790246 -18.787932 -18.787475 -18.766408 -13.991145 -9.971006 -9.967382 -9.954149 -9.947457 -9.946839 -9.946418 -9.946250 -9.936330 -9.931467 -9.924744 -9.923048 -9.919859 -9.916847 -9.912896 -9.912722 -9.900586 -9.900165 -9.895042 -9.894303 -9.892821 -9.888597 -0.971467 -0.964443 -0.951232 -0.936305 -0.848135 -0.785426 -0.774920 -0.737585 -0.700960 -0.700222 -0.687087 -0.670114 -0.656230 -0.637505 -0.631493 -0.625106 -0.605231 -0.572885 -0.563384 -0.557298 -0.543081 -0.535106 -0.504395 -0.479041 -0.477213 -0.463256 -0.459856 -0.444575 -0.435203 -0.427125 -0.418342 -0.416718 -0.414634 -0.408684 -0.408179 -0.396290 -0.395286 -0.388354 -0.385582 -0.385136 -0.381870 -0.377935 -0.370333 -0.365703 -0.360558 -0.350727 -0.346129 -0.340482 -0.333369 -0.323371 -0.319056 -0.308927 -0.304396 -0.303178 -0.293031 -0.287302 -0.282439 -0.272371 -0.266321 -0.255855 -0.244989 -0.234950 -0.226594 -0.215954 -0.200917 -0.197334 -0.192387 -0.172697 -0.078295 -0.045667 -0.025556 -0.013115 -0.000571 0.029530 0.037362 0.049667 0.068290 0.081972 0.088697 0.093664 0.098494 0.102222 0.105780 0.112717 0.115805 0.117079 0.122917 0.125837 0.130378 0.136350 0.139055 0.151276 0.153722 0.156054 0.159066 0.162137 0.165826 0.167679 0.169811 0.173911 0.175183 0.177090 0.181617 0.184790 0.185757 0.194936 0.196582 0.198808 0.212010 0.213502 0.215651 0.218590 0.225501 0.227466 0.232412 0.235594 0.244423 0.247332 0.250963 0.253801 0.260023 0.263838 0.268762 0.273468 0.278982 0.283524 0.289332 0.291702 0.298777 0.302553 0.306167 0.311353 0.313684 0.320123 0.322071 0.329864 0.336406 0.339974 0.344578 0.356552 0.359307 0.368154 0.373670 0.376373 0.377249 0.386840 0.395082 0.398489 0.404284 0.406582 0.411946 0.415902 0.419716 0.425801 0.432373 0.439464 0.446530 0.448847 0.454649 0.464155 0.466663 0.475092 0.478199 0.479474 0.497321 0.500274 0.509521 0.515536 0.528771 0.539776 0.548528 0.559484 0.571772 0.577695 0.587431 0.590921 0.604470 0.609700 0.619175 0.623564 0.637028 0.654383 0.659115 0.680505 0.703067 0.720413 0.724139 0.734023 0.750523 0.760317 0.766225 0.769704 0.790259 0.804894 0.811043 0.829966 0.837614 0.854850 0.867226 0.871041 0.881528 0.886525 0.899335 0.912489 0.918427 0.923922 0.936169 0.944296 0.949226 0.961972 0.978750 0.982731 0.995319 1.008399 1.019651 1.024136 1.029360 1.040378 1.048150 1.068397 1.069061 1.072144 1.075974 1.091969 1.098850 1.106409 1.113023 1.123265 1.130650 1.136054 1.138265 1.144161 1.163939 1.173405 1.187774 1.191619 1.201386 1.214128 1.222475 1.241631 1.266253 1.276460 1.330627 1.356248 1.359457 1.411117 1.424316 1.480712 1.518226 1.602575 1.717191 1.755622 1.757217 1.806509 22.291877 22.375731 22.506614 22.510848 22.520025 22.530832 22.535959 22.557894 22.590816 22.608777 22.616042 22.627816 22.654328 22.694930 22.700446 22.719068 22.729258 22.742205 22.760000 22.796611 22.828193 31.556109 41.543635 41.559686 41.568178 41.572035 29.117421 29.116534 29.117565 29.117377 22.046257 15.955631 15.955455 15.955488 15.955848 15.958315 15.958472 15.958542 15.953383 15.957022 15.958571 15.953401 15.952593 15.953141 15.952930 15.956471 15.954040 15.953559 15.956732 15.956941 15.952695 15.953083 2.436851 2.500069 2.619910 2.579502 1.761327 1.615448 1.538467 1.519067 1.706788 1.603164 1.635470 1.665059 1.628254 1.641183 1.616820 1.635714 1.671557 1.676994 1.472384 1.655643 1.462249 1.417095 1.621653 1.627360 1.509679 1.631898 1.338593 1.386476 1.547979 1.344427 1.248889 1.455440 1.267794 1.176762 1.186308 1.350690 1.311641 1.219771 1.313998 1.192697 1.196839 1.280311 1.250503 1.374095 1.279743 1.408476 1.272478 1.239741 1.432376 1.258180 1.400664 1.468147 1.570439 1.502611 1.893457 1.510692 1.744522 1.895997 1.900149 1.555469 1.826469 1.707347 1.964437 1.955201 1.695570 1.670076 1.784731 1.813665 1.671437 1.507185 1.505270 1.684849 1.813991 1.915232 1.955844 1.951530 1.917889 1.460071 1.383981 1.202039 1.265616 1.523567 1.626680 1.360564 1.426442 1.336548 1.207321 1.217856 1.298446 1.283959 1.342362 1.153575 1.248896 1.744617 1.242143 1.397880 1.909574 1.387532 1.201179 1.227623 1.381234 1.555253 1.614824 1.250678 1.491160 1.620070 1.409735 1.136890 1.711089 1.741289 1.491314 1.574157 1.363983 1.531710 1.703255 1.564698 1.429826 1.486450 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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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13232 0.85938 0.94226 0.90621 1.14351 1.06121 1.22710 0.36578 0.24090 0.40397 1.13232 0.85942 0.94177 0.90662 0.97904 1.17106 1.27869 0.18042 0.39271 0.44629 1.13233 0.85941 0.94085 0.91510 1.08714 1.18282 1.15583 0.26436 0.40323 0.35547 1.13234 0.85941 0.94074 0.91750 1.01858 1.22167 1.18399 0.22526 0.41856 0.38193 1.15991 0.83013 0.89484 0.77610 1.07325 0.94776 0.84582 0.13907 0.14524 0.16298 1.17427 0.81397 0.71317 0.66953 0.86029 0.88464 0.89346 0.02482 0.10981 0.11946 1.17434 0.81389 0.72209 0.71685 0.88601 0.82226 0.89304 0.11940 0.10711 0.19317 1.17429 0.81415 0.72070 0.65894 0.88405 0.89886 0.87481 0.13426 0.19316 0.13021 1.17425 0.81415 0.72117 0.66621 0.86950 0.89262 0.91703 0.11777 0.16632 0.23050 1.17434 0.81378 0.74789 0.44582 0.89099 0.88960 0.81705 -0.12249 -0.19597 0.14690 1.17438 0.81376 0.75129 0.42860 0.91464 0.89760 0.77314 -0.10075 -0.28347 0.14687 1.17435 0.81383 0.74840 0.43678 0.90981 0.87787 0.80632 -0.13267 -0.10781 0.14155 1.17430 0.81383 0.74767 0.47533 0.91356 0.90238 0.80732 -0.11247 -0.23360 0.18544 1.17428 0.81395 0.74253 0.57352 0.90332 0.91256 0.83388 0.09608 0.20282 0.28376 1.17442 0.81395 0.76525 0.57152 0.88814 0.90426 0.79104 0.22093 0.21256 0.19172 1.17433 0.81396 0.74574 0.57842 0.91594 0.90131 0.81778 0.11750 0.23884 0.25571 1.17433 0.81394 0.74632 0.58584 0.90673 0.92490 0.80228 0.15766 0.24902 0.25138 1.17441 0.81388 0.76659 0.33567 0.85264 0.85817 0.83409 0.02153 -0.00975 0.14115 1.17435 0.81392 0.74698 0.60348 0.91515 0.92245 0.78662 0.13405 0.21541 0.24134 1.17440 0.81394 0.76390 0.35471 0.79312 0.89540 0.85603 -0.04180 0.03187 0.16687 1.17443 0.81389 0.76535 0.35363 0.84556 0.86260 0.82583 -0.03966 0.00718 0.18024 1.17440 0.81391 0.76131 0.36657 0.80062 0.89816 0.84527 -0.04714 0.01885 0.17772 1.17435 0.81430 0.74819 0.68692 0.96988 0.76459 0.89920 0.22138 0.09762 0.16009 1.17437 0.81432 0.74801 0.68810 0.82097 0.89153 0.91457 0.13678 0.16338 0.17017 1.17437 0.81431 0.74692 0.69842 0.86086 0.95531 0.81002 0.15860 0.18806 0.12341 1.17438 0.81431 0.74667 0.69651 0.86974 0.92687 0.82897 0.16342 0.17480 0.13423 0.51424 0.25036 0.51148 0.23792 0.51489 0.26511 0.51255 0.24792 0.51152 0.27033 0.51342 0.25550 0.51470 0.22424 0.51628 0.24111 0.51257 0.23089 0.51141 0.22185 0.51028 0.23363 0.51155 0.26198 0.51171 0.26410 0.51343 0.24712 0.51285 0.27798 0.50905 0.23278 0.51460 0.25958 0.50911 0.23308 0.51386 0.25437 0.51257 0.26226 0.51011 0.23850 0.51390 0.25407 0.51258 0.26262 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 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.282644 -0.288338 -0.296547 -0.299986 0.024892 -0.263435 -0.448167 -0.483430 -0.569527 0.392080 0.483942 0.331565 0.326233 -0.536700 -0.533787 -0.559527 -0.612420 0.211626 -0.553749 0.191561 0.210968 0.190310 -0.536526 -0.522213 -0.530290 -0.529896 0.235395 0.250596 0.219999 0.239537 0.218150 0.231078 0.261055 0.242612 0.256545 0.266737 0.256090 0.226466 0.224186 0.239448 0.209166 0.258176 0.225816 0.257811 0.231764 0.225161 0.251398 0.232026 0.224795 0.00000 1.32212530e+00 4.26285127e-01 1.39846186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3605 1.0835 0.3555 3.5487 -133.6664 -150.8316 -144.4798 -14.1955 0.8075 3.3868 9.3262 -7.8390 -1.4872 -14.1955 0.8075 3.3868 163.1910 58.9425 5.0262 -16.2590 89.9871 -27.1645 26.3588 21.2375 0.9034 -48.3512 -13961.4761 -1712.0253 -832.6344 -745.0913 265.2674 -273.0335 -86.5813 57.6862 -92.4461 -3064.9548 -2539.3146 -407.7577 19.6661 -33.4823 -109.6012 0 -1168.1013431 5.344E-9 1.329E-5 6.9337848,-5.8280786,-1.1057062,-10.5540379,0.6003539,2.5180129 C01 [X(C21H23N1O4)] 1.3221253 0.4262851 0.1398462 @ 0.000023285 0.000010797 0.000027139 -0.000039414 -0.000013765 -0.000045381 -0.000023924 -0.000016069 -0.000023161 0.000003581 0.000018558 0.000005195 -0.000015336 0.000034291 -0.000016514 0.000002290 0.000014188 -0.000006231 -0.000006726 -0.000054746 0.000019242 0.000014559 0.000003245 -0.000008543 -0.000015836 0.000006566 -0.000001627 -0.000000126 -0.000003129 -0.000002593 -0.000004192 0.000009750 -0.000009089 0.000012208 0.000011782 -0.000011658 -0.000020660 -0.000011919 0.000003901 -0.000008379 0.000006589 0.000009971 0.000027249 -0.000003784 0.000013164 -0.000011744 0.000001135 -0.000011657 0.000013487 -0.000000185 -0.000005746 -0.000001807 -0.000005412 -0.000017988 0.000031782 0.000009802 0.000009675 0.000032351 0.000030543 0.000030964 0.000003325 -0.000015171 0.000017892 -0.000028120 -0.000004403 -0.000008994 0.000000704 0.000001757 -0.000005682 0.000000388 -0.000000618 0.000020006 0.000007630 0.000024690 0.000028276 0.000007618 -0.000020297 -0.000012728 -0.000003147 -0.000007062 0.000004269 0.000005533 0.000000180 0.000006904 -0.000000887 0.000003487 -0.000003412 -0.000001172 0.000001775 -0.000000447 0.000006327 0.000003081 -0.000002881 -0.000002943 -0.000001422 0.000000377 0.000006084 -0.000010317 -0.000004851 -0.000001077 -0.000000268 0.000002559 0.000001726 0.000005806 -0.000001535 -0.000001558 0.000000472 -0.000004537 -0.000004666 -0.000002900 0.000005348 -0.000002100 -0.000006104 0.000007971 -0.000005616 -0.000002192 0.000001378 0.000000929 -0.000005349 0.000001706 -0.000001406 -0.000004265 -0.000009303 -0.000000763 -0.000000581 0.000000869 0.000007544 0.000003645 -0.000002954 0.000000804 -0.000011376 -0.000002215 -0.000001197 -0.000001422 -0.000005552 -0.000000148 -0.000015120 -0.000010171 -0.000001595 0.000008891 0.000000744 -0.000006007 0.000005058 0.000006847 0.000001145 0.000001789 0.000011052 330.22899999999976 AuxInfo=1/0/N:24,26,25,23,9,8,16,19,17,14,15,12,13,6,11,10,20,22,21,18,7,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:49OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s7;s6;s9s10;s11;s10;s5s13;s12;s11;s1s14;s13;s2s16s18;s3s17;s4s19s21;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000296521 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:24,26,25,23,9,8,16,19,17,14,15,12,13,6,11,10,20,22,21,18,7,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:49OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s7;s6;s9s10;s11;s10;s5s13;s12;s11;s1s14;s13;s2s16s18;s3s17;s4s19s21;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31409.inp" -scrdir="/scratch/" chk=000296521-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296521 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000374 0.000067 0.061608 0.017866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.142837e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2237.8293698017 306 716 306 94 94 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 49 49 49 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 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:24,26,25,23,9,8,16,19,17,14,15,12,13,6,11,10,20,22,21,18,7,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:49OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s7;s6;s9s10;s11;s10;s5s13;s12;s11;s1s14;s13;s2s16s18;s3s17;s4s19s21;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856599 0.000000 11.167783 11.486906 0.000000 11.376333 12.157908 2.934375 0.000000 5.331211 6.427113 6.535429 6.152816 0.000000 6.313630 6.555084 4.986397 5.783584 2.591072 0.000000 5.014941 5.780640 6.200595 6.506070 1.509537 1.556144 0.000000 6.564432 6.216726 5.595811 6.442961 3.300570 1.554785 2.553332 0.000000 5.786087 4.938031 6.904463 7.951427 4.040499 2.530447 3.040170 1.541089 0.000000 3.780123 4.250285 7.520752 7.976519 2.468975 2.566323 1.530889 2.891298 2.568603 0.000000 7.551072 8.020308 3.722678 4.264588 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4.775174 3.497339 3.990214 2.187047 1.106570 3.391127 4.713510 2.164326 5.499719 4.556110 5.389898 2.706874 5.429990 4.852166 6.718882 4.082327 6.679334 7.235337 7.212995 6.016845 8.873092 8.888392 3.721206 4.926832 2.569759 2.488086 1.772903 0.000000 2.764844 4.675503 8.721697 8.721804 2.847919 4.186015 2.673165 4.889355 4.724464 2.158226 5.141109 3.427393 5.117339 1.094445 4.094866 3.887209 6.417553 2.178011 6.391935 3.446699 7.465461 7.464909 2.549473 5.193111 9.411634 9.799706 4.500738 2.553703 5.958755 4.904920 5.260581 5.486963 0.000000 7.099059 8.299562 6.329975 5.050176 2.055711 3.945651 3.411402 4.519372 5.631490 4.498830 3.470642 5.444561 2.214960 4.987253 1.102026 6.593321 4.649908 6.236754 2.744247 6.957068 4.930643 4.145891 6.863253 8.753569 7.035899 6.005148 4.947577 3.802852 5.156265 3.913260 6.432155 6.210649 4.636575 0.000000 4.557210 2.558892 9.628989 10.582010 5.625955 4.970070 4.767081 4.219739 2.758517 3.437454 6.441279 2.188220 7.136892 3.888689 6.656647 1.095852 7.335549 3.421307 8.503868 2.140666 8.680057 9.197264 5.848501 3.758732 10.802612 11.109259 4.978764 5.457287 4.899655 4.491722 3.035601 2.544131 4.982696 7.431652 0.000000 8.969224 9.044903 2.599835 4.639217 5.023143 2.811968 4.220840 3.453061 4.523714 5.305616 2.186099 5.425645 3.446783 6.560962 4.675924 6.758442 1.095774 7.699497 3.914575 7.789019 2.155708 3.437355 9.230788 10.224216 3.712446 5.129451 2.560654 4.352276 2.988429 4.177015 4.296159 5.295700 6.783967 5.618558 7.171263 0.000000 9.358851 10.406312 4.637520 2.620906 4.068169 4.723195 4.900164 5.410146 6.847031 6.303687 3.461508 7.103333 2.191725 7.056618 2.769622 8.429366 3.915167 8.398007 1.096056 9.022259 3.432719 2.155941 9.106007 11.038449 5.118467 3.666886 5.545916 5.090085 5.584225 5.022796 7.420260 7.459842 6.728435 2.537232 9.166743 5.010317 0.000000 2.133890 4.851112 10.955984 10.659473 4.726378 6.456835 4.933558 6.975735 6.646880 4.220244 7.364367 5.202198 7.129451 2.864582 5.885086 5.131787 8.683933 2.780477 8.297284 4.124721 9.657991 9.494609 1.107274 4.720933 11.597909 11.765007 6.811992 4.840920 8.076185 6.813135 7.251019 7.200773 2.328383 6.092483 6.127822 9.100135 8.421237 0.000000 2.131169 4.799709 10.731136 10.815599 5.167704 6.322654 4.897411 7.047728 6.594996 4.181351 7.316818 5.155332 7.350051 2.849003 6.357108 5.091076 8.491694 2.765615 8.564344 4.097548 9.548392 9.595952 1.107324 5.046725 11.277206 11.981668 6.384896 4.506086 8.095554 7.167428 6.937120 7.306106 2.357685 6.801703 6.086530 8.743452 8.857811 1.808438 0.000000 2.048728 4.743993 12.322424 12.255340 6.349894 7.734667 6.282571 8.230936 7.644775 5.360746 8.779443 6.129665 8.712442 3.947395 7.558871 5.730583 10.029704 3.331684 9.924824 4.466299 11.088788 11.052674 1.100218 4.460118 12.934045 13.379851 7.895682 6.085859 9.314483 8.206421 8.089201 8.166506 3.643102 7.850089 6.605156 10.312794 10.118207 1.806174 1.805228 0.000000 3.431565 2.132779 12.460880 12.719534 6.818064 7.524647 6.621872 7.024015 5.958434 5.185407 8.855363 4.795874 9.035917 4.591301 7.997525 3.644715 10.064347 3.415315 10.367173 2.765401 11.281922 11.415202 4.702057 1.107719 13.538302 13.398737 7.826135 7.191598 7.944216 6.821841 6.568670 5.761109 5.333033 8.378889 3.773390 10.193897 10.701468 4.889227 5.546254 4.956160 0.000000 2.255469 2.136988 12.766841 13.041780 6.960234 7.786923 6.680089 7.630023 6.588318 5.252375 9.126395 5.197479 9.308042 4.273154 8.234387 4.119142 10.348331 2.914421 10.661204 2.797247 11.580914 11.725006 3.448883 1.101982 13.700911 13.884615 7.960093 6.980740 8.626275 7.566209 7.064349 6.668439 4.814496 8.645727 4.521341 10.467911 10.995321 3.934280 4.290631 3.457116 1.809626 0.000000 3.847025 2.056367 13.470971 13.995273 8.103175 8.516885 7.661615 8.095326 6.836021 6.146219 9.947024 5.673546 10.292959 5.476957 9.346246 4.337047 11.071248 4.110682 11.673155 3.340758 12.368611 12.643385 5.174378 1.100975 14.510647 14.710080 8.606955 8.081526 8.968647 8.094270 7.199349 6.684018 6.230305 9.833947 4.287491 11.061360 12.094258 5.696065 5.899617 5.198637 1.806919 1.812569 0.000000 12.226640 12.951948 2.144949 2.376522 7.404052 6.432725 7.333935 7.289148 8.654397 8.797129 5.011302 9.343649 5.043833 9.792500 6.418441 10.752642 4.002828 11.142888 4.111512 11.589046 2.721334 2.822712 12.058185 13.959716 1.104273 2.914394 6.539063 7.172075 6.901482 7.543790 8.646247 9.387009 9.590730 6.791386 11.326076 4.437912 4.628509 11.685561 11.482062 13.101298 13.850250 14.012376 14.913452 0.000000 12.890476 13.312948 2.067136 3.892910 8.368973 6.873212 8.011343 7.591657 8.823644 9.354540 5.639185 9.693163 6.077091 10.459793 7.529978 11.059460 4.343947 11.732889 5.407229 12.013563 3.331848 4.055189 12.866987 14.446972 1.100349 3.963146 6.747180 7.874318 7.010718 8.035561 8.610609 9.514052 10.401747 8.075065 11.505085 4.337541 6.116912 12.618561 12.252403 13.922672 14.394203 14.593244 15.327993 1.814605 0.000000 11.490285 12.158158 2.129343 3.728788 7.172873 5.828020 6.764946 6.844007 8.015449 8.141112 4.647125 8.657785 5.087715 9.119430 6.446789 10.020897 3.529067 10.418589 4.608716 10.837139 2.764116 3.502971 11.361275 13.271625 1.106151 4.425392 5.642647 6.446766 6.491216 7.340924 7.816223 8.853105 8.963967 7.058233 10.586702 3.620017 5.373347 11.143585 10.681543 12.389773 13.294366 13.320397 14.174756 1.809058 1.806993 0.000000 12.527070 12.871312 2.466166 2.144129 7.428471 6.442354 7.533649 6.751483 8.222633 8.879484 5.038983 9.164492 4.973541 10.042810 6.326027 10.545508 4.124162 11.317608 3.963398 11.549781 2.851754 2.717072 12.567452 13.810659 2.961621 1.105192 6.812491 7.767037 6.156021 6.766695 8.376557 8.679582 10.023940 6.578889 10.962837 4.642990 4.397818 12.100362 12.198378 13.650274 13.514437 14.017426 14.745188 2.681069 3.226919 3.994924 0.000000 13.305553 13.928278 3.941983 2.068321 8.029343 7.570196 8.417080 7.985635 9.510317 9.834797 6.084587 10.293022 5.620512 10.864991 6.792032 11.681827 5.419501 12.190253 4.319407 12.571037 4.071905 3.329953 13.187880 14.751583 3.946371 1.100525 8.065529 8.590226 7.546045 7.834143 9.788263 9.983092 10.697136 6.770543 12.191049 6.125951 4.314095 12.606017 12.839552 14.238225 14.406938 14.868483 15.739410 3.167535 4.272807 4.891265 1.812736 0.000000 12.143135 12.573658 3.808982 2.131978 6.884479 6.445557 7.322002 6.609839 8.137664 8.631181 5.068618 8.969797 4.580963 9.719248 5.673790 10.316091 4.614405 10.977668 3.450003 11.252425 3.527129 2.745370 12.155679 13.354686 4.437542 1.106386 7.081587 7.698405 6.168872 6.329113 8.524875 8.496427 9.664217 5.666122 10.768022 5.389834 3.522704 11.558415 11.919892 13.218477 12.938267 13.541233 14.324879 3.950253 4.926369 5.330058 1.809323 1.806993 0.000000 C21H23NO4 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 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:24,26,25,23,9,8,16,19,17,14,15,12,13,6,11,10,20,22,21,18,7,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:49OOOON2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s7;s6;s9s10;s11;s10;s5s13;s12;s11;s1s14;s13;s2s16s18;s3s17;s4s19s21;s1;s2;s3;s4;s6;s7;s8;s8;s9;s9;s14;s15;s16;s17;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5986502 0.0774075 0.0732188 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= 20503 NPrTT= 104811 LenC2= 16220 LenP2D= 50135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.06D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1167.78676786600 -1167.89871852271 -0.111950656701 -1168.01619099888 -0.117472476176 -1167.26369217673 0.752498822153 -1168.00936308569 -0.745670908962 -1168.10066464461 -0.091301558925 -1168.10108102565 -0.000416381035 -1168.10122049859 -0.000139472937 -1168.10123682868 -0.000016330093 -1168.10132421310 -0.000087384421 -1168.10133824158 -0.000014028481 -1168.10133484815 0.000003393434 -1168.10133886959 -0.000004021439 -1168.10133896750 -0.000000097912 -1168.10133896950 -0.000000002004 -1168.10133896960 -0.000000000092 -1168.10133896965 -0.000000000050 -1168.10133896972 -0.000000000071 -1168.10133897 18 1.162441849337e+03 -7.200326497860e+03 2.631953939752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 7.69D+02 1.10D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 2.95D+02 1.92D+00. 147 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 8.33D-01 6.29D-02. 147 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 3.93D-04 1.26D-03. 98 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 3.60D-08 1.61D-05. 10 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 4.51D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 3.20D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 699 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.768 -8.404 222.087 4.724 -7.271 163.629 652.431 -25.264 446.949 9.141 -32.469 287.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9252.100S 2018-04-22T14:58:33.000+02:00 -18.79023 -18.78793 -18.78748 -18.76641 -13.99114 -9.97099 -9.96737 -9.95416 -9.94746 -9.94684 -9.94641 -9.94625 -9.93633 -9.93146 -9.92474 -9.92305 -9.91986 -9.91684 -9.91289 -9.91273 -9.90059 -9.90017 -9.89505 -9.89431 -9.89283 -9.88860 -0.97146 -0.96444 -0.95123 -0.93631 -0.84813 -0.78543 -0.77492 -0.73759 -0.70096 -0.70022 -0.68709 -0.67012 -0.65623 -0.63750 -0.63149 -0.62511 -0.60523 -0.57288 -0.56338 -0.55730 -0.54308 -0.53511 -0.50440 -0.47904 -0.47721 -0.46326 -0.45986 -0.44458 -0.43520 -0.42712 -0.41834 -0.41672 -0.41463 -0.40869 -0.40818 -0.39629 -0.39528 -0.38836 -0.38558 -0.38514 -0.38187 -0.37794 -0.37033 -0.36570 -0.36056 -0.35073 -0.34613 -0.34048 -0.33337 -0.32337 -0.31906 -0.30893 -0.30439 -0.30318 -0.29303 -0.28730 -0.28244 -0.27237 -0.26632 -0.25586 -0.24499 -0.23495 -0.22660 -0.21595 -0.20092 -0.19734 -0.19239 -0.17271 -0.07830 -0.04567 -0.02557 -0.01312 -0.00057 0.02953 0.03736 0.04967 0.06829 0.08197 0.08869 0.09366 0.09849 0.10222 0.10577 0.11272 0.11580 0.11708 0.12292 0.12584 0.13037 0.13635 0.13906 0.15128 0.15373 0.15606 0.15907 0.16214 0.16582 0.16768 0.16981 0.17391 0.17518 0.17709 0.18162 0.18479 0.18575 0.19493 0.19658 0.19881 0.21201 0.21349 0.21567 0.21859 0.22549 0.22746 0.23241 0.23560 0.24442 0.24733 0.25097 0.25381 0.26004 0.26382 0.26876 0.27347 0.27898 0.28349 0.28932 0.29170 0.29877 0.30254 0.30615 0.31132 0.31368 0.32011 0.32205 0.32986 0.33637 0.33995 0.34457 0.35655 0.35929 0.36813 0.37372 0.37635 0.37722 0.38688 0.39507 0.39848 0.40427 0.40660 0.41197 0.41590 0.41974 0.42582 0.43238 0.43946 0.44649 0.44881 0.45464 0.46413 0.46662 0.47511 0.47817 0.47950 0.49734 0.50026 0.50952 0.51551 0.52877 0.53978 0.54857 0.55950 0.57175 0.57769 0.58742 0.59095 0.60447 0.60969 0.61917 0.62354 0.63700 0.65436 0.65910 0.68058 0.70307 0.72040 0.72411 0.73399 0.75053 0.76032 0.76624 0.76970 0.79025 0.80487 0.81106 0.82997 0.83762 0.85487 0.86723 0.87104 0.88152 0.88651 0.89934 0.91249 0.91843 0.92393 0.93618 0.94433 0.94925 0.96200 0.97874 0.98272 0.99534 1.00841 1.01966 1.02414 1.02938 1.04036 1.04814 1.06840 1.06903 1.07214 1.07596 1.09197 1.09885 1.10640 1.11305 1.12326 1.13066 1.13603 1.13826 1.14416 1.16397 1.17342 1.18777 1.19163 1.20139 1.21409 1.22246 1.24164 1.26623 1.27641 1.33062 1.35627 1.35941 1.41111 1.42430 1.48067 1.51823 1.60255 1.71720 1.75561 1.75720 1.80651 22.29188 22.37573 22.50661 22.51085 22.52001 22.53083 22.53596 22.55789 22.59082 22.60878 22.61604 22.62781 22.65433 22.69492 22.70045 22.71907 22.72925 22.74220 22.75999 22.79661 22.82818 31.55610 41.54364 41.55969 41.56818 41.57203 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 46 47 48 49 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.282642 -0.288331 -0.296600 -0.299979 0.024895 -0.263612 -0.447928 -0.483488 -0.569371 0.392379 0.483816 0.331121 0.326392 -0.536749 -0.533847 -0.559640 -0.612397 0.211599 -0.554011 0.191591 0.211292 0.190262 -0.536558 -0.522185 -0.530241 -0.529948 0.235426 0.250554 0.220027 0.239553 0.218107 0.231064 0.261116 0.242639 0.256603 0.266758 0.256132 0.226471 0.224183 0.239474 0.209166 0.258174 0.225810 0.257778 0.231749 0.225151 0.251405 0.232040 0.224801 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.282642 -0.288331 -0.296600 -0.299979 0.024895 -0.028185 -0.197374 -0.023908 -0.120200 0.392379 0.483816 0.331121 0.326392 -0.275633 -0.291208 -0.303037 -0.345639 0.211599 -0.297879 0.191591 0.211292 0.190262 0.153570 0.170965 0.184437 0.178297 0.00000 1.33106385e+00 4.17058966e-01 5.96578394e-02 4.08767519e+02 -8.40365212e+00 2.22087268e+02 4.72396355e+00 -7.27053092e+00 1.63629287e+02 -5.9806 0.0006 0.0009 0.0010 2.7591 4.6588 22.5916 33.5396 44.8563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5046 33.5182 44.8339 51.3238 70.7623 74.9462 94.4650 108.8985 121.1031 131.0240 144.6371 155.3108 165.2929 167.9814 177.5661 189.7597 202.0379 208.5141 219.7443 249.8728 256.6348 265.1604 296.0564 314.7152 322.6296 341.1304 351.1572 396.6651 406.4604 420.6439 441.7738 452.2544 470.0480 485.4206 496.7499 519.1150 566.5158 583.8797 613.0251 622.8368 646.0975 668.3194 698.8474 702.4068 722.5735 724.7586 734.3723 753.7699 779.4308 790.4176 824.8431 855.6776 863.4796 870.6522 889.2858 900.1827 905.8145 926.6410 930.7163 947.1677 950.2777 955.0107 981.6492 1012.6079 1048.1401 1079.9080 1100.3047 1108.3280 1111.2956 1112.1626 1112.3225 1114.5895 1145.5497 1147.4520 1148.2800 1152.4076 1161.0265 1168.1800 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