Gaussian 09 GINC-KIMIK2027 CBGUSER 000201480 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:23,24,3,19,21,20,22,4,5,9,14,15,17,16,18,6,7,8,13,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2,12.3,13.3,14.3,15.3,20.3,21.3/rA:49ONCCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s1;s10;s10;s1;s9s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7758.inp" -scrdir="/scratch/" chk=000201480.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201480 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 14 12 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 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 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 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 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 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 10 13 6 7 8 4 5 25 26 6 27 28 7 29 30 31 32 33 34 9 35 36 14 11 12 37 15 17 16 18 14 38 39 19 40 20 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.4502 1.4593 1.5009 1.5023 1.5065 1.5335 1.5335 1.1055 1.1061 1.5373 1.1048 1.1089 1.5379 1.109 1.1046 1.1107 1.1134 1.1116 1.1111 1.4456 1.119 1.1209 1.2068 1.5165 1.516 1.1161 1.401 1.4018 1.4029 1.4006 1.4407 1.111 1.1101 1.3984 1.088 1.3971 1.088 1.3967 1.0919 1.3978 1.093 1.3984 1.0885 1.3992 1.0884 1.3992 1.0886 1.3982 1.0884 1.0882 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 2 2 2 4 4 31 2 2 2 5 5 33 2 2 2 9 9 35 1 1 1 11 11 12 10 10 15 10 10 16 1 1 1 14 14 38 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 7 8 8 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 4 31 32 31 32 32 5 33 34 33 34 34 9 35 36 35 36 36 11 12 37 12 37 37 15 17 17 16 18 18 14 38 39 38 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 113.5194 111.0853 110.9336 109.4134 109.7933 110.1901 110.2093 110.1762 110.2409 106.177 111.1829 110.6257 109.6093 109.6039 109.2267 106.4709 111.0973 109.549 110.6353 109.2373 109.6639 106.5433 109.798 112.7795 107.66 110.0818 109.4461 106.9672 109.6443 107.8326 112.8663 109.3267 109.8452 107.23 110.7327 113.3195 107.5111 109.4513 108.9631 106.6872 110.5058 104.9923 108.0427 111.0737 111.563 110.4222 120.126 119.9023 119.9697 119.0522 120.9103 120.0374 105.1808 108.5523 108.8933 112.0941 111.8163 110.099 119.8388 120.4396 119.7214 119.7981 120.2861 119.9137 120.0009 119.1387 120.8602 119.882 119.4523 120.664 120.1803 119.8478 119.9719 120.2055 119.8375 119.9569 120.0576 119.9177 120.0244 120.1645 119.7969 120.0387 119.9526 120.0323 120.0151 119.9122 120.0097 120.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 A91 A92 8 9 8 9 9 14 9 14 14 13 14 13 27 43 27 43 -1 -1 -2 -2 180.5881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.323 179.3143 180.1084 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 13 13 13 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 2 35 35 35 36 36 36 1 1 12 12 37 37 1 1 11 11 37 37 10 10 17 17 10 10 15 15 10 10 18 18 10 10 16 16 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 1 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 11 12 37 14 38 39 4 31 32 4 31 32 5 33 34 5 33 34 9 35 36 9 35 36 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 1 38 39 1 38 39 1 38 39 15 17 15 17 15 17 16 18 16 18 16 18 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 49 70.5422 -169.6178 -51.7683 176.6114 -63.246 56.6207 59.7696 -63.3901 178.8438 -178.299 58.5412 -59.2249 -59.9255 -178.8706 62.8767 177.2621 58.3169 -59.9357 63.6999 -59.7295 -177.368 -173.3974 63.1732 -54.4653 55.1464 177.1745 -65.716 176.6739 -61.298 55.8114 -66.4742 55.5539 172.6633 -55.3414 65.4392 -177.3937 -176.8772 -56.0966 61.0705 66.2603 -172.9592 -55.792 -57.3165 67.4165 -175.2876 -179.936 -55.203 62.0929 63.7706 -171.4964 -54.2005 57.6589 175.6784 -66.9155 -63.3051 54.7143 172.1204 -179.7257 -61.7062 55.6999 -106.2754 136.1252 11.807 19.6205 -97.9789 137.7029 135.7733 18.1739 -106.1443 -142.3596 38.1594 101.5299 -77.9511 -22.137 158.382 167.8339 -12.119 -72.7048 107.3423 51.6113 -128.3416 -179.4607 0.3661 0.02 179.8467 179.6169 -0.5849 0.135 179.9333 -179.8831 0.6486 0.0703 -179.3981 179.7512 0.2267 -0.2013 -179.7258 -0.1284 179.8526 -179.9564 0.0246 0.0808 -179.8594 179.5512 -0.389 -0.1819 -179.9877 -179.9766 0.2176 0.1818 -179.8544 179.7004 -0.3358 0.0819 179.9991 -179.8991 0.0181 -0.1006 179.9447 179.8395 -0.1152 0.0736 -179.8436 179.8792 -0.038 -0.0311 179.9236 -179.9949 -0.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 294 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= 18915 NPrTT= 95845 LenC2= 15020 LenP2D= 45708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.85D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00187 0.00284 0.00487 0.00543 0.00624 0.00738 0.00987 0.01285 0.01323 0.01476 0.01580 0.01962 0.02066 0.02092 0.02098 0.02099 0.02104 0.02106 0.02107 0.02109 0.02112 0.02113 0.02116 0.02120 0.02122 0.02128 0.02142 0.02171 0.02828 0.03044 0.03407 0.03749 0.03955 0.04160 0.04395 0.04458 0.04876 0.05002 0.05201 0.05365 0.05590 0.05845 0.05938 0.05990 0.06611 0.06680 0.07889 0.07974 0.07987 0.08363 0.08556 0.08784 0.08859 0.08959 0.09157 0.09989 0.11771 0.11933 0.12062 0.12296 0.13826 0.14396 0.15433 0.15695 0.15909 0.15979 0.15995 0.16000 0.16001 0.16001 0.16003 0.16006 0.16020 0.16049 0.18631 0.19362 0.20873 0.21841 0.21992 0.21998 0.22024 0.22244 0.22977 0.23218 0.23478 0.23733 0.24842 0.24919 0.27459 0.27569 0.28318 0.28402 0.28988 0.29527 0.31061 0.31535 0.31641 0.31743 0.31980 0.32028 0.32201 0.32401 0.32509 0.32541 0.32587 0.32656 0.32721 0.32734 0.33010 0.33062 0.33162 0.33178 0.33718 0.34589 0.34857 0.34978 0.34993 0.35002 0.35011 0.35026 0.35054 0.35075 0.35804 0.37249 0.38534 0.39218 0.40156 0.41689 0.41705 0.41897 0.42336 0.45314 0.45489 0.45690 0.45803 0.45874 0.45996 0.46171 0.53891 1.05448 RFO step: Lambda=-8.83449243D-09. 1 2 3 0.00193796 0.00000151 0.00000000 0.00000086 0.00000007 0.00000007 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 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 D123 D124 D125 D126 D127 D128 D129 2.79942 2.79754 2.80820 2.80751 2.81104 2.92184 2.92122 2.09094 2.09780 2.91262 2.09187 2.09193 2.91340 2.09199 2.09214 2.12402 2.08747 2.09180 2.12452 2.78408 2.12284 2.09436 2.33042 2.89049 2.89619 2.11001 2.67420 2.68033 2.67953 2.67593 2.76553 2.09890 2.10419 2.67399 2.07503 2.66829 2.07194 2.66538 2.07076 2.67176 2.06573 2.67009 2.07078 2.67305 2.07112 2.67728 2.07096 2.67111 2.07142 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2.91343 2.09199 2.09214 2.12403 2.08747 2.09179 2.12453 2.78410 2.12285 2.09436 2.33042 2.89048 2.89621 2.11004 2.67419 2.68033 2.67955 2.67592 2.76552 2.09890 2.10419 2.67399 2.07503 2.66829 2.07193 2.66538 2.07076 2.67177 2.06573 2.67010 2.07078 2.67306 2.07113 2.67727 2.07096 2.67110 2.07141 2.07088 2.07110 1.95474 1.95061 1.95893 1.93146 1.92052 1.93022 1.90861 1.92807 1.90880 1.86673 1.93366 1.93259 1.91244 1.90776 1.89679 1.87944 1.93312 1.91089 1.93315 1.89614 1.90898 1.88043 1.93372 1.93328 1.88620 1.90656 1.92940 1.87381 1.93397 1.89181 1.94092 1.92056 1.90238 1.87327 1.98820 1.94952 1.88005 1.88527 1.89898 1.85689 1.94514 1.86391 1.89145 1.98450 1.88334 1.89317 2.10833 2.09468 2.08009 2.08931 2.11269 2.08034 1.91267 1.91634 1.90727 1.92353 1.92235 1.88141 2.10498 2.08628 2.09192 2.10358 2.08919 2.09036 2.10066 2.07740 2.10510 2.09808 2.07341 2.11165 2.09282 2.09427 2.09608 2.09693 2.09029 2.09595 2.09797 2.09270 2.09251 2.10214 2.08771 2.09333 2.08980 2.09669 2.09669 2.08526 2.09833 2.09959 3.17284 3.17543 3.16602 3.13053 1.13645 -2.96976 -0.93339 3.09259 -1.07550 0.98465 1.02915 -1.08962 -3.13778 -3.07217 1.09224 -0.95592 -1.02953 -3.13864 1.08929 3.05663 0.94752 -1.10773 1.09827 -1.04372 -3.07680 -2.99256 1.14864 -0.88444 0.94412 3.06390 -1.14863 3.07907 -1.08433 0.98632 -1.15285 0.96693 3.03758 -0.94403 1.14658 -3.06537 -3.08026 -0.98964 1.08159 1.15282 -3.03975 -0.96852 -0.98435 1.15008 -3.07493 -3.11869 -0.98426 1.07392 1.11774 -3.03101 -0.97284 0.98493 3.07693 -1.15643 -1.11450 0.97750 3.02733 3.12043 -1.07076 0.97907 -1.66791 2.50525 0.44389 0.52053 -1.58950 2.63233 2.51671 0.40668 -1.65467 -2.13139 0.99681 2.04404 -1.11095 -0.05671 3.07149 -2.91818 0.26778 -0.76543 2.42052 1.32977 -1.76746 3.13721 -0.00466 0.00890 -3.13296 -3.13087 0.00447 -0.00246 3.13288 -3.09403 0.05901 0.00402 -3.12612 3.10021 -0.05163 0.00276 3.13410 -0.00819 3.13852 3.13367 -0.00280 -0.00579 3.14144 3.12435 -0.01161 -0.00468 3.13970 -3.13992 0.00446 -0.00783 3.13541 -3.13895 0.00429 0.00097 -3.13847 3.13744 -0.00200 0.00073 -3.13747 3.13667 -0.00152 0.00542 -3.13832 -3.13896 0.00048 0.00606 -3.13893 -3.13719 0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.007791 0.001938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.260011e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 10 13 6 7 8 4 5 25 26 6 27 28 7 29 30 31 32 33 34 9 35 36 14 11 12 37 15 17 16 18 14 38 39 19 40 20 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.4814 1.4804 1.486 1.4857 1.4875 1.5462 1.5458 1.1065 1.1101 1.5413 1.107 1.107 1.5417 1.107 1.1071 1.124 1.1046 1.1069 1.1242 1.4733 1.1234 1.1083 1.2332 1.5296 1.5326 1.1166 1.4151 1.4184 1.4179 1.416 1.4635 1.1107 1.1135 1.415 1.0981 1.412 1.0964 1.4105 1.0958 1.4138 1.0931 1.413 1.0958 1.4145 1.096 1.4168 1.0959 1.4135 1.0961 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 7 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 2 2 2 4 4 31 2 2 2 5 5 33 2 2 2 9 9 35 1 1 1 11 11 12 10 10 15 10 10 16 1 1 1 14 14 38 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 7 8 8 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 4 31 32 31 32 32 5 33 34 33 34 34 9 35 36 35 36 36 11 12 37 12 37 37 15 17 17 16 18 18 14 38 39 38 39 39 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 111.9977 111.7601 112.236 110.6623 110.038 110.5936 109.3538 110.4698 109.3656 106.9573 110.7912 110.729 109.5758 109.3068 108.6771 107.684 110.7597 109.4854 110.7612 108.641 109.3765 107.7412 110.7933 110.7668 108.0721 109.2387 110.5473 107.3617 110.8074 108.3923 111.2054 110.0402 109.0 107.3306 113.9141 111.6981 107.7183 108.0183 108.8051 106.3926 111.4486 106.7939 108.3678 113.7013 107.9084 108.4765 120.7974 120.0177 119.1805 119.7093 121.0497 119.1936 109.5876 109.7989 109.279 110.2093 110.1424 107.7965 120.6067 119.5346 119.8587 120.5269 119.7034 119.7665 120.3592 119.0275 120.6124 120.2124 118.7958 120.9892 119.9098 119.9931 120.0965 120.1457 119.7645 120.089 120.2046 119.9029 119.8923 120.4435 119.6174 119.939 119.7368 120.1309 120.1322 119.4761 120.2254 120.2982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 A90 A91 8 9 8 9 14 9 14 13 14 27 43 27 -1 -1 -2 181.7887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9418 181.3953 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 13 13 13 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 2 35 35 35 36 36 36 1 1 12 12 37 37 1 1 11 11 37 37 10 10 17 17 10 10 15 15 10 10 18 18 10 10 16 16 11 11 40 40 12 12 41 41 11 11 42 42 12 12 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 1 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 11 12 37 14 38 39 4 31 32 4 31 32 5 33 34 5 33 34 9 35 36 9 35 36 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 1 38 39 1 38 39 1 38 39 15 17 15 17 15 17 16 18 16 18 16 18 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 65.0929 -170.1787 -53.4983 177.1999 -61.6147 56.4235 58.9684 -62.4274 -179.778 -176.0269 62.5773 -54.7733 -58.9912 -179.8337 62.4092 175.1353 54.2929 -63.4643 62.9352 -59.7904 -176.2774 -171.4584 65.8159 -50.671 54.0925 175.5474 -65.8132 176.4162 -62.1289 56.5105 -66.0539 55.401 174.0404 -54.0885 65.6949 -175.6321 -176.4854 -56.702 61.971 66.0508 -174.1659 -55.4928 -56.3992 65.8922 -176.1813 -178.6875 -56.3961 61.5304 64.0426 -173.666 -55.7396 56.4343 176.2958 -66.2557 -63.8537 56.0078 173.4563 178.7891 -61.3494 56.0991 -95.6373 143.4664 25.3611 29.7497 -91.1466 150.7481 144.1259 23.2295 -94.8758 -122.0547 57.1729 117.182 -63.5904 -3.1888 176.0387 -167.2997 15.2257 -43.958 138.5673 76.0921 -101.3825 179.7449 -0.2714 0.5109 -179.5054 -179.3814 0.2639 -0.1413 179.504 -177.2937 3.3611 0.2281 -179.1172 177.6472 -2.9336 0.1597 179.579 -0.47 179.8224 179.5463 -0.1613 -0.331 179.9921 179.0138 -0.663 -0.2683 179.8914 -179.9079 0.2518 -0.4477 179.6492 -179.854 0.2429 0.0557 -179.8214 179.763 -0.1142 0.0439 -179.7633 179.7197 -0.0875 0.3113 -179.8116 -179.8485 0.0287 0.3442 -179.8488 -179.7531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:23,24,3,19,21,20,22,4,5,9,14,15,17,16,18,6,7,8,13,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2,12.3,13.3,14.3,15.3,20.3,21.3/rA:49ONCCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s1;s10;s10;s1;s9s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493709 0.000000 7.787674 2.935432 0.000000 6.506303 2.485740 1.533486 0.000000 7.905244 2.485031 1.533533 2.509178 0.000000 5.272882 1.500901 2.533469 1.537275 2.928445 0.000000 6.907757 1.502251 2.532750 2.929042 1.537930 2.476242 0.000000 4.687815 1.506451 4.342052 3.833135 3.818124 2.477452 2.455718 0.000000 3.334975 2.429236 5.220866 4.324207 4.908756 2.939203 3.738879 1.445642 0.000000 1.450230 6.871446 9.052806 7.693679 9.244299 6.569812 8.312974 6.123152 4.742832 0.000000 2.437980 7.730700 10.160008 8.870011 10.174676 7.664356 9.126523 6.792102 5.407167 1.516497 0.000000 2.353475 7.546321 9.484008 8.129578 9.851623 7.017666 8.933993 6.823305 5.574166 1.515984 2.500251 0.000000 1.459261 4.841448 7.325481 6.087478 7.242483 4.918482 6.278074 4.093078 2.647495 2.433442 3.019061 3.697118 0.000000 2.303527 3.485264 6.127306 5.031939 5.938030 3.740622 4.880814 2.652379 1.206813 3.636835 4.283547 4.631138 1.440729 0.000000 3.655178 8.799071 11.199418 9.865016 11.201353 8.756469 10.222575 7.936173 6.517146 2.528869 1.400980 3.434892 3.963611 5.343036 0.000000 3.666429 8.844126 10.641879 9.238607 11.095676 8.232632 10.249674 8.191468 6.925754 2.516348 3.161667 1.402927 4.890581 5.943028 3.605597 0.000000 2.853504 7.735443 10.336101 9.175064 10.219741 7.831150 9.019201 6.586816 5.324025 2.526695 1.401762 3.221780 3.401301 4.357672 2.426875 4.047925 0.000000 2.632521 7.140977 8.967038 7.714243 9.386929 6.530351 8.418510 6.380613 5.324939 2.538011 3.491845 1.400638 4.087313 4.622518 4.643356 2.428417 3.761478 0.000000 4.788621 9.750680 12.293660 11.016948 12.175272 9.854325 11.120630 8.775609 7.399575 3.813279 2.422325 4.629603 4.971856 6.271773 1.398356 4.728642 2.796986 5.729715 0.000000 4.761762 9.664019 11.262870 9.894137 11.834652 8.920311 11.008401 9.036724 7.875897 3.803576 4.432398 2.422383 6.093184 7.001012 4.893025 1.397051 5.110277 2.798297 5.887743 0.000000 4.208915 8.802261 11.511813 10.402559 11.277913 9.041499 10.025349 7.577436 6.373737 3.811712 2.423574 4.474786 4.535323 5.456338 2.799995 5.074654 1.396727 5.043634 2.422224 6.070798 0.000000 4.023212 8.138756 9.699590 8.491456 10.253954 7.382434 9.332208 7.439831 6.517487 3.818817 4.674614 2.422055 5.471936 5.925081 5.700422 2.799293 4.889323 1.397775 6.717887 2.421534 6.047347 0.000000 5.012264 9.753328 12.438220 11.262497 12.211657 9.983431 11.031766 8.617036 7.338199 4.314917 2.798450 5.055763 5.211492 6.321598 2.424267 5.361711 2.422049 5.898325 1.398410 6.413892 1.399203 6.869765 0.000000 4.906029 9.351017 10.830621 9.555065 11.450546 8.541935 10.594570 8.707902 7.702012 4.314031 5.059202 2.798175 6.337731 6.995688 5.805887 2.424115 5.468220 2.423389 6.787711 1.399185 6.503344 1.398200 7.098492 0.000000 8.659281 3.925519 1.105487 2.178042 2.177906 3.493437 3.493113 5.381753 6.194833 9.865126 11.013309 10.298690 8.164694 7.036421 11.994518 11.397055 11.271126 9.833193 13.118022 12.007638 12.458821 10.537989 13.333638 11.610092 0.000000 8.044002 3.389266 1.106110 2.178753 2.179198 2.837347 2.834913 4.591999 5.563703 9.331506 10.459964 9.614175 7.750331 6.518497 11.580579 10.778506 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1.106999 2.818214 2.166517 3.349069 4.113876 4.476626 7.875049 8.993142 8.488378 6.146616 5.134270 9.636523 9.828083 9.622498 7.940974 10.791370 10.581127 10.770339 8.860077 11.316582 10.148057 2.507459 3.094995 1.787543 0.000000 8.179448 2.759990 2.181015 2.815805 1.107034 3.347103 2.166436 4.097700 5.065374 9.476274 10.318974 10.304350 7.323184 6.060050 10.901171 11.690849 10.755898 9.865392 11.848153 12.572247 11.705244 10.898569 12.227086 12.214883 2.505071 3.094150 3.838574 2.648617 0.000000 9.123083 3.443481 2.197415 3.503109 1.107111 3.932307 2.176035 4.614391 5.882216 10.515077 11.346019 11.226693 8.404794 7.022642 12.067604 12.639784 11.607279 10.642706 12.981551 13.434491 12.544970 11.577713 13.207114 12.950141 2.558203 2.501911 4.359521 3.840859 1.788337 0.000000 5.737672 2.157796 2.831335 2.186451 3.362436 1.123981 2.756226 2.767248 3.434653 7.136780 8.176464 7.506542 5.574177 4.326438 9.179723 8.905530 8.387329 6.701339 10.252928 9.525859 9.540541 7.507622 10.417870 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4.609131 4.205580 4.219549 2.759343 2.779176 1.123358 2.111001 6.557945 7.162857 7.232214 4.635247 3.224285 8.131162 8.617349 7.087255 6.757691 8.939302 9.457444 7.990968 7.800252 8.876825 9.099578 5.706030 4.577457 4.867671 4.732631 4.744228 4.889390 2.582222 3.030835 3.071263 2.611960 0.000000 5.540653 2.108210 4.884538 4.599089 4.013811 3.406383 2.589374 1.108286 2.109859 6.927739 7.342636 7.908052 4.627993 3.232137 8.050371 9.266027 7.383266 7.706325 8.740791 10.286910 8.119996 8.908005 8.773726 10.132026 5.879655 5.177687 5.514167 4.774516 4.184697 4.662261 3.741892 3.679396 2.281315 2.983787 1.786884 0.000000 2.117473 7.217241 9.327738 7.898259 9.504298 6.954902 8.689579 6.623801 5.175918 1.116572 2.153295 2.163388 2.641570 3.986180 2.602744 2.952154 3.451065 3.154071 4.015629 4.235164 4.606568 4.379478 4.834529 4.820082 10.048026 9.737797 7.977037 7.669811 9.382259 10.570185 7.379609 5.896042 9.015944 9.110378 7.004074 7.211896 0.000000 2.130513 5.644429 8.343294 7.206861 8.065040 5.976475 6.960010 4.650973 3.244796 2.725659 2.650830 4.156169 1.110690 2.120931 3.164416 5.205283 3.128114 4.794859 3.977289 6.517304 3.938828 6.193835 4.310598 6.942390 9.220350 8.754091 7.665894 7.044285 7.956368 9.017824 6.420181 5.188439 6.984275 7.391762 5.101953 4.886453 3.007507 0.000000 2.126014 5.221449 7.557360 6.253432 7.487670 5.283613 6.662115 4.671231 3.244695 2.677404 3.358910 4.013825 1.113491 2.122225 3.734272 5.146567 4.316148 4.501062 4.892758 6.391776 5.342597 5.886268 5.591141 6.709530 8.302232 8.089885 6.606644 5.926506 7.268891 8.534121 5.913555 4.345716 6.864972 7.232186 5.304788 5.128941 2.374655 1.797076 0.000000 3.855836 8.711317 11.080567 9.731484 11.017289 8.755107 10.127023 7.962284 6.498845 2.762923 2.177217 3.854972 3.829252 5.277816 1.098056 3.985610 3.438612 5.163248 2.180625 5.345046 3.919307 6.272633 3.442149 6.355109 11.806406 11.577535 9.965836 9.384730 10.767635 12.050919 9.266425 7.767987 10.235704 10.636233 8.439075 8.281174 2.335030 3.483999 3.539764 0.000000 4.143014 9.801939 11.894260 10.470162 12.161415 9.437228 11.235010 9.031934 7.628559 2.747828 2.731519 2.180237 5.169609 6.471409 3.126587 1.096424 3.371234 3.438329 3.991214 2.175570 4.186417 3.915500 4.452506 3.441143 12.660114 12.140863 10.406658 10.395810 12.168257 13.197304 9.621934 8.395712 11.584879 11.474357 9.152602 9.628340 2.998859 5.198165 5.260760 3.331381 0.000000 2.878573 7.837781 10.350709 9.200604 10.317855 7.820243 9.073376 6.671510 5.462329 2.739881 2.172759 3.033626 3.719455 4.539552 3.432489 3.601957 1.095797 3.676975 3.922961 4.586605 2.182720 4.640021 3.447745 5.036815 11.316108 10.448080 9.391204 9.350966 10.498412 11.213001 7.811630 7.018825 9.253377 9.128004 6.551694 7.086715 3.807943 3.418557 4.557771 4.337624 3.724415 0.000000 2.306463 6.389275 8.080886 6.727662 8.580684 5.672789 7.728020 5.846415 4.765598 2.756645 4.060548 2.165956 3.648928 4.055342 5.292745 3.429367 4.412184 1.093136 6.513630 3.918981 5.814479 2.187552 6.734469 3.449441 8.887243 8.132789 6.533844 6.958502 8.835248 9.566283 5.609576 4.717326 8.335000 7.772992 5.740117 6.752407 3.326147 4.427213 4.058712 5.482612 4.333736 3.846029 0.000000 5.690842 10.325823 12.950453 11.720533 12.672383 10.616805 11.630127 9.357144 7.975950 4.739879 3.449082 5.726077 5.522353 6.836819 2.180213 5.583964 3.923012 7.086504 1.095809 6.843184 3.442097 8.114336 2.179467 8.016627 13.743749 13.427683 12.078727 11.398714 12.416806 13.632612 11.083738 9.727593 11.546887 12.108119 9.781630 9.441809 4.693828 4.736672 5.501140 2.509491 4.689276 5.018751 7.456467 0.000000 5.853289 11.248217 13.000160 11.566974 13.501168 10.619816 12.643550 10.575315 9.288814 4.726174 5.046141 3.447293 7.145551 8.254705 5.620269 2.175191 5.349621 3.921905 6.382043 1.095992 6.146872 3.438063 6.622290 2.180947 13.726455 13.102098 11.286674 11.628286 13.634036 14.520146 10.621546 9.597788 13.146010 12.739626 10.520931 11.317050 5.029561 7.366741 7.286463 5.791616 2.500454 5.310955 5.014924 7.051063 0.000000 5.077320 9.593030 12.326383 11.279591 12.062237 9.854714 10.716718 8.277361 7.148657 4.727904 3.445910 5.212326 5.442447 6.277788 3.917167 5.323613 2.175220 6.091785 3.440199 6.276340 1.095903 6.934054 2.180772 7.023967 13.320329 12.461081 11.606318 11.367662 12.177674 12.890096 9.893701 9.136323 10.676150 10.798105 8.198796 8.403061 5.578269 4.682204 6.203574 5.015201 4.983949 2.514824 6.351105 4.347819 6.670988 0.000000 4.740994 8.445429 9.637256 8.336716 10.396142 7.478720 9.663794 8.029319 7.131539 4.741128 5.881521 3.443331 6.145589 6.541655 7.071377 3.915295 6.062407 2.175382 8.210687 3.437363 7.355686 1.096147 8.336702 2.178538 10.353528 9.507054 7.863110 8.700687 10.771279 11.323818 7.187843 6.628321 10.398784 9.540442 7.734811 9.000684 5.246174 6.854040 6.486167 7.262053 5.011612 5.394376 2.518443 9.141917 4.346330 7.744981 0.000000 6.155176 10.712099 13.504817 12.398453 13.142239 11.091386 11.893706 9.495024 8.251751 5.465484 3.935953 6.244502 6.165715 7.249903 3.442288 6.120425 3.443577 7.450086 2.179881 7.231764 2.183319 8.383111 1.095865 8.294951 14.422473 13.820482 12.794021 12.271771 13.054780 14.013634 11.354575 10.308392 11.746500 12.181646 9.680821 9.497149 5.909215 5.230421 6.579544 4.348714 5.376338 4.354121 7.797321 2.512555 7.433305 2.513043 9.341884 0.000000 6.086333 10.692531 12.036426 10.672101 12.750533 9.816562 11.984710 10.171539 9.098789 5.470299 6.258435 3.938598 7.533369 8.292711 7.202431 3.443506 6.436717 3.447520 8.164597 2.182400 7.497158 2.182252 8.298198 1.095980 12.730038 11.970658 10.212143 10.918832 13.042213 13.714023 9.616506 8.887401 12.649056 11.922280 9.943028 11.064867 5.891181 8.027011 7.776889 7.385885 4.346774 5.992745 4.357806 8.984656 2.515708 7.886219 2.513478 9.198660 0.000000 0.3505125 0.0882246 0.0740838 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= 274 274 275 276 276 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 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= 18915 NPrTT= 95845 LenC2= 14751 LenP2D= 44809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.53D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 274 275 275 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -981.488685479683 -981.620206034533 -0.131520554850 -981.854756701328 -0.234550666795 -981.858758467032 -0.004001765704 -981.870043961520 -0.011285494488 -981.871084947705 -0.001040986185 -981.871179962944 -0.000095015239 -981.871193799628 -0.000013836683 -981.871204772639 -0.000010973011 -981.871205080785 -0.000000308146 -981.871205145733 -0.000000064948 -981.871205423668 -0.000000277935 -981.871205446168 -0.000000022500 -981.871205448066 -0.000000001898 -981.871205448354 -0.000000000287 -981.871205448334 0.000000000020 -981.871205448 16 9.774844700725e+02 -5.979248449547e+03 2.171662761178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.38425941e-02 1.36498933e-01 -1.80538676e-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 7 6 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 1 1 0.004104112 -0.007649958 0.003386052 0.001917906 -0.016591823 -0.003635959 0.004755680 0.001353301 0.004103354 -0.002790656 0.001904247 0.004923426 0.004719519 0.001522866 -0.004290672 -0.005291967 0.014284990 -0.000257108 -0.002697700 0.013559189 -0.001653898 0.016227666 0.005163426 -0.005913127 0.027025956 -0.014283169 -0.011089162 0.004709235 -0.003344334 0.001904272 0.003391766 0.006718559 0.008608411 -0.000324721 0.008697309 0.001070403 -0.009136840 0.000344482 0.000282951 -0.026500139 0.020499046 0.004020714 -0.000661162 0.002477862 0.002259614 -0.001501984 0.002600397 0.000260315 0.005376531 -0.007687587 -0.001153275 0.009005154 -0.002899428 -0.007381937 -0.007475490 0.007530452 0.000850297 -0.008405599 0.001938035 0.005898960 0.001050541 -0.006243398 -0.006631561 0.003006442 -0.007633886 -0.000386339 -0.007280434 0.002327095 -0.007659367 -0.003237821 -0.008319418 0.005926661 0.000929151 0.000576689 0.000578056 -0.000999165 -0.002561757 -0.000827229 -0.000885508 -0.001639992 0.001352460 -0.000326414 -0.001050795 -0.001823986 -0.001871592 -0.001160956 -0.000021256 0.001464499 -0.001640931 -0.001149883 0.001453571 -0.006114563 -0.002197804 0.003894907 -0.002411483 -0.002533437 -0.001257015 -0.001280726 0.002000859 -0.001565447 -0.005866117 0.001677158 0.001876923 -0.001002479 0.001452404 -0.000472936 -0.002745881 0.006616535 -0.006052826 -0.000008220 -0.000719231 0.002822566 0.004433216 -0.000145678 0.000924176 0.003526941 -0.001998623 0.001065296 0.003696222 0.005034708 -0.002582882 0.005273429 0.000126969 0.001850086 -0.001532001 -0.000174482 0.000032514 0.001177901 0.000851147 -0.003416140 0.003944698 -0.000031550 -0.004106008 0.000572061 0.003283293 0.000063518 -0.002814126 -0.004059018 0.002341925 -0.004583917 -0.000106819 -0.003292973 0.001117595 -0.003934795 -0.001876220 -0.004173064 0.003307175 0.027025956 0.005931541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -981.882742747916 -981.882778103827 -0.000035355911 -981.882778094821 0.000000009006 -981.882778243629 -0.000000148809 -981.882778269646 -0.000000026016 -981.882778273579 -0.000000003933 -981.882778273862 -0.000000000283 -981.882778273840 0.000000000022 -981.882778273887 -0.000000000047 -981.882778274 9 9.766107982186e+02 -5.918964009662e+03 2.141979545507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13245 0.85925 0.94782 0.93595 1.01496 1.11168 1.26498 0.25846 0.34254 0.41233 1.15945 0.83081 0.83508 0.76550 0.88555 1.20753 0.90378 0.05163 0.37128 0.04935 1.17431 0.81428 0.72408 0.61386 0.87861 0.90157 0.87272 0.13103 0.17603 0.11236 1.17429 0.81424 0.72403 0.62343 0.85339 0.91883 0.88778 0.05556 0.19571 0.14806 1.17429 0.81423 0.72391 0.62532 0.88770 0.90887 0.86259 0.13388 0.18241 0.07876 1.17434 0.81420 0.73058 0.63443 0.93277 0.88466 0.81090 0.15366 0.17528 0.05212 1.17435 0.81421 0.73125 0.62607 0.80692 0.91869 0.89853 0.03971 0.21481 0.14474 1.17429 0.81420 0.73479 0.63659 0.82888 0.93921 0.88979 0.04780 0.21059 0.13290 1.17452 0.81376 0.75249 0.30884 0.92818 0.78260 0.82605 0.02880 0.17006 0.20624 1.17441 0.81386 0.73510 0.67327 0.74905 0.92656 0.88626 0.04914 0.17713 0.09180 1.17440 0.81393 0.75492 0.40005 0.81607 0.90477 0.86622 0.09183 -0.21994 -0.06650 1.17440 0.81392 0.75348 0.43637 0.91488 0.85435 0.81363 -0.19269 -0.06255 0.12782 1.17435 0.81416 0.74434 0.63523 0.85708 0.82915 0.93118 0.07070 0.10481 0.15303 1.17446 0.81380 0.74557 0.33525 0.91979 0.83617 0.80142 0.05746 0.19170 0.18421 1.17439 0.81405 0.75101 0.55766 0.82085 0.90625 0.88547 0.19140 0.15153 0.19657 1.17438 0.81402 0.75073 0.55430 0.91342 0.87934 0.82377 0.12221 0.19444 0.16127 1.17439 0.81400 0.75320 0.55458 0.81339 0.92401 0.87406 0.16667 0.20935 0.06107 1.17438 0.81401 0.75147 0.57050 0.94784 0.85758 0.80716 0.24095 0.09649 0.16166 1.17442 0.81415 0.75486 0.52530 0.81574 0.91776 0.87060 0.17948 0.14040 0.03287 1.17441 0.81413 0.75461 0.52294 0.92834 0.86269 0.81360 0.15040 0.04867 0.16030 1.17442 0.81414 0.75529 0.53252 0.81042 0.90581 0.88794 0.14907 0.05852 0.14102 1.17442 0.81413 0.75450 0.52402 0.91357 0.87653 0.81285 0.01366 0.16375 0.17081 1.17443 0.81416 0.75560 0.54014 0.81905 0.89429 0.88642 0.20393 0.01082 0.14222 1.17442 0.81416 0.75495 0.53476 0.90699 0.87469 0.82032 0.00903 0.14673 0.21188 0.51561 0.27072 0.51306 0.29815 0.51381 0.29261 0.51199 0.28087 0.51208 0.28069 0.51391 0.29436 0.51012 0.32349 0.51526 0.24743 0.51717 0.27137 0.51004 0.32197 0.50473 0.27971 0.50909 0.25559 0.51235 0.28253 0.50752 0.25435 0.50883 0.27380 0.51579 0.24909 0.51579 0.24086 0.51302 0.22799 0.51156 0.20489 0.51598 0.25688 0.51641 0.25987 0.51574 0.25674 0.51637 0.26001 0.51570 0.25512 0.51620 0.25787 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 N C 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 H H -0.280436 -0.059940 -0.398846 -0.395311 -0.391940 -0.362940 -0.369285 -0.409035 0.008463 -0.276576 0.464260 0.366394 -0.314032 -0.059816 -0.449181 -0.387891 -0.344726 -0.422058 -0.225587 -0.230070 -0.229139 -0.218230 -0.241054 -0.247932 0.213668 0.188789 0.193577 0.207141 0.207224 0.191727 0.166395 0.237318 0.211454 0.167992 0.215562 0.235317 0.205115 0.238130 0.217367 0.235117 0.243349 0.258992 0.283544 0.227143 0.223724 0.227528 0.223623 0.229183 0.225930 0.00000 1.12026566e-02 2.42628126e-01 -3.24546991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0285 0.6167 -0.8249 1.0303 -125.3758 -135.7707 -136.4886 -9.5926 0.7264 -1.7948 7.1693 -3.2257 -3.9436 -9.5926 0.7264 -1.7948 5.5538 1.6121 21.9858 -38.2339 -2.0118 -11.0391 -21.8372 -16.4922 33.0261 18.5867 -14617.4739 -1530.2431 -2685.3001 -136.8843 130.7786 -81.7680 626.3234 275.1251 647.4451 -2737.6390 -2719.9578 -643.3394 136.4504 56.1643 43.7812 0 -981.8827783 3.109E-9 6.161E-6 5.3301681,-2.3982025,-2.9319656,-7.1318441,0.5400732,-1.3343952 C01 [X(C22H25N1O1)] 0.0112027 0.2426281 -0.324547 @ -0.000030308 0.000010056 -0.000002359 0.000002738 -0.000011507 -0.000001173 -0.000007925 0.000003513 -0.000003490 0.000003874 0.000000719 -0.000000675 0.000005261 0.000001430 0.000003796 0.000000411 0.000008047 -0.000012207 -0.000017042 0.000008365 0.000001811 0.000007311 0.000003395 0.000002735 -0.000001343 0.000002578 0.000001515 0.000030277 -0.000010625 -0.000000799 -0.000005808 -0.000005420 -0.000003369 0.000022575 -0.000018920 0.000003068 0.000003656 -0.000003297 0.000001509 -0.000001701 0.000000357 -0.000000632 -0.000002384 -0.000001054 -0.000002428 -0.000015364 0.000001679 0.000006653 -0.000002791 0.000002578 0.000002197 0.000000507 0.000014164 -0.000006165 0.000001247 -0.000001497 0.000004921 -0.000001575 0.000011228 -0.000007214 0.000000114 0.000001960 0.000000784 -0.000012103 -0.000003831 0.000009827 0.000000053 -0.000004144 -0.000001093 0.000016252 -0.000004321 0.000000474 0.000000728 0.000000209 0.000000651 0.000002541 -0.000000510 -0.000000989 0.000000440 0.000001418 -0.000000829 0.000000964 0.000002626 -0.000000257 -0.000000506 0.000001768 -0.000001297 0.000000113 0.000001530 -0.000000499 0.000001115 -0.000002410 0.000001359 0.000002401 0.000001020 -0.000001341 -0.000000062 -0.000001035 0.000002042 0.000002364 -0.000002220 -0.000001300 -0.000001174 -0.000000806 -0.000001355 -0.000001421 0.000001253 0.000000904 -0.000007290 0.000003906 0.000004915 -0.000000662 -0.000001382 -0.000000499 -0.000000081 0.000000199 -0.000000911 -0.000001699 0.000000425 0.000000865 0.000002932 -0.000000703 -0.000006317 0.000001524 -0.000000674 0.000001605 0.000000982 -0.000003453 0.000001868 0.000000035 -0.000001206 0.000000183 0.000000719 -0.000001151 0.000002139 -0.000001173 -0.000001858 0.000000895 0.000000476 0.000000163 -0.000001286 -0.000000355 -0.000002681 0.000000257 0.000001156 0.000000118 0.000001513 294.2414999999998 AuxInfo=1/0/N:23,24,3,19,21,20,22,4,5,9,14,15,17,16,18,6,7,8,13,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2,12.3,13.3,14.3,15.3,20.3,21.3/rA:49ONCCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s1;s10;s10;s1;s9s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000201480 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:23,24,3,19,21,20,22,4,5,9,14,15,17,16,18,6,7,8,13,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2,12.3,13.3,14.3,15.3,20.3,21.3/rA:49ONCCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s1;s10;s10;s1;s9s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30703.inp" -scrdir="/scratch/" chk=000201480-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 000201480 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 14 12 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 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 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 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 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 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| 0.000259 0.000054 0.070865 0.024762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.702871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.4908856417 290 676 290 86 86 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 0 294.2414999999998 AuxInfo=1/0/N:23,24,3,19,21,20,22,4,5,9,14,15,17,16,18,6,7,8,13,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2,12.3,13.3,14.3,15.3,20.3,21.3/rA:49ONCCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s1;s10;s10;s1;s9s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697872 0.000000 8.007997 2.940916 0.000000 6.701677 2.492002 1.546171 0.000000 8.116696 2.492260 1.545844 2.533420 0.000000 5.495533 1.486037 2.541269 1.541292 2.934392 0.000000 7.110470 1.485672 2.540859 2.933785 1.541707 2.460174 0.000000 4.892587 1.487540 4.348116 3.830191 3.815233 2.468627 2.445328 0.000000 3.501201 2.481950 5.290272 4.387091 4.963302 3.004544 3.775706 1.473274 0.000000 1.481387 7.099179 9.334020 7.960390 9.484814 6.858185 8.535551 6.333732 4.906419 0.000000 2.488221 7.906048 10.387225 9.095978 10.356128 7.898294 9.283439 6.943898 5.519194 1.529579 0.000000 2.419778 7.880990 9.857446 8.453115 10.203738 7.396252 9.296051 7.182602 5.858045 1.532600 2.563804 0.000000 1.480394 4.987727 7.521722 6.294281 7.402311 5.111362 6.392198 4.168832 2.696242 2.455394 3.000004 3.761615 0.000000 2.405385 3.595140 6.263996 5.169902 6.054447 3.872893 4.963602 2.705988 1.233205 3.735076 4.336215 4.811994 1.463453 0.000000 3.601987 8.672002 11.178542 9.879388 11.066555 8.769484 10.052231 7.764928 6.319589 2.560995 1.415124 3.639151 3.697390 5.112042 0.000000 3.745562 9.291557 11.245774 9.821803 11.611590 8.801745 10.710635 8.575377 7.231070 2.552149 3.019691 1.417948 4.983177 6.146093 3.779352 0.000000 3.050655 8.192947 10.781455 9.593116 10.683765 8.261309 9.472001 7.050181 5.744538 2.553833 1.418371 3.177524 3.638735 4.700234 2.443685 3.560800 0.000000 2.721072 7.434191 9.143808 7.762968 9.646575 6.743459 8.792827 6.847890 5.688552 2.567639 3.776621 1.416044 4.164965 4.848831 4.963699 2.444277 4.157846 0.000000 4.780979 9.619152 12.259243 11.029752 12.023534 9.860869 10.930685 8.597274 7.210472 3.863768 2.458431 4.833671 4.753707 6.064745 1.415016 4.787832 2.827208 6.159378 0.000000 4.866412 10.175104 11.918145 10.495163 12.420299 9.533119 11.563501 9.519378 8.255029 3.855539 4.390287 2.457290 6.210884 7.252772 5.157235 1.412001 4.732325 2.825930 6.075666 0.000000 4.372367 9.179764 11.889027 10.765249 11.662517 9.402494 10.389527 7.947268 6.701999 3.853342 2.454263 4.492558 4.699250 5.712058 2.821268 4.616457 1.410459 5.525826 2.447344 5.719534 0.000000 4.129218 8.514514 9.962225 8.602580 10.608773 7.675917 9.815365 7.998904 6.944296 3.864858 4.939152 2.453367 5.576149 6.192281 6.077509 2.819165 5.191933 1.413837 7.203983 2.442637 6.471002 0.000000 5.094058 9.853260 12.590642 11.438565 12.303314 10.149950 11.088413 8.681263 7.382371 4.369626 2.840090 5.182455 5.178993 6.328263 2.447980 5.143971 2.450960 6.396399 1.412953 6.324413 1.416755 7.375462 0.000000 5.025083 9.833136 11.335436 9.948567 11.966672 9.036751 11.162680 9.269242 8.135742 4.374394 5.194490 2.842619 6.464005 7.277691 6.165043 2.449633 5.440523 2.453989 7.176052 1.414518 6.562830 1.413490 7.352401 0.000000 8.871203 3.937269 1.106478 2.195096 2.193229 3.505824 3.504661 5.387595 6.264798 10.140134 11.241481 10.646280 8.373211 7.179846 11.980051 12.011027 11.714758 9.926080 13.092801 12.656763 12.841519 10.702132 13.496636 12.057780 0.000000 8.270585 3.371838 1.110108 2.181887 2.181753 2.829398 2.828949 4.588532 5.622567 9.635876 10.697838 10.038766 7.930179 6.636844 11.596752 11.426797 10.980180 9.210317 12.671509 12.012234 12.100388 9.929877 12.906373 11.329532 1.781327 0.000000 6.866077 3.442643 2.197190 1.106970 3.502612 2.174665 3.930854 4.635038 5.032353 8.049840 9.303036 8.356338 6.672551 5.677063 10.140823 9.682199 9.831843 7.538441 11.362049 10.225562 11.078750 8.228549 11.793791 9.570155 2.560823 2.500891 0.000000 6.708183 2.761690 2.182443 1.106998 2.818214 2.166517 3.349069 4.113876 4.476625 7.875049 8.993141 8.488377 6.146616 5.134270 9.636523 9.828083 9.622497 7.940973 10.791370 10.581127 10.770339 8.860076 11.316581 10.148056 2.507459 3.094995 1.787543 0.000000 8.179447 2.759990 2.181014 2.815804 1.107034 3.347103 2.166437 4.097700 5.065374 9.476274 10.318974 10.304351 7.323184 6.060051 10.901172 11.690849 10.755898 9.865392 11.848154 12.572247 11.705245 10.898568 12.227086 12.214883 2.505070 3.094150 3.838575 2.648617 0.000000 9.123083 3.443481 2.197415 3.503109 1.107111 3.932307 2.176035 4.614391 5.882216 10.515077 11.346019 11.226694 8.404794 7.022643 12.067604 12.639784 11.607279 10.642706 12.981551 13.434492 12.544970 11.577713 13.207114 12.950142 2.558204 2.501912 4.359521 3.840860 1.788337 0.000000 5.737672 2.157796 2.831336 2.186452 3.362436 1.123980 2.756226 2.767247 3.434653 7.136780 8.176463 7.506542 5.574177 4.326438 9.179723 8.905530 8.387328 6.701339 10.252928 9.525859 9.540540 7.507621 10.417869 8.905964 3.846492 2.661362 2.485574 3.094119 4.048058 4.173136 0.000000 4.534762 2.108791 3.504667 2.188826 3.930366 1.104643 3.400971 2.655279 2.596447 5.842368 6.955696 6.371663 4.233350 3.162586 7.820837 7.767408 7.415960 5.762698 8.971929 8.518499 8.612347 6.743575 9.329123 8.074214 4.353922 3.844023 2.529445 2.482484 4.158565 4.973947 1.795706 0.000000 7.449109 2.114309 3.502373 3.930989 2.184438 3.405838 1.106934 2.627318 3.968207 8.855303 9.445772 9.745282 6.573505 5.153750 10.128858 11.144074 9.584831 9.369781 10.894400 12.082659 10.380328 10.469929 11.013043 11.781241 4.348862 3.842754 4.974256 4.161023 2.477315 2.523334 3.754165 4.211255 0.000000 7.371816 2.163207 2.830581 3.365184 2.183892 2.762750 1.124249 2.752324 4.162751 8.837202 9.586909 9.470550 6.825806 5.374295 10.473194 10.884277 9.641807 8.853012 11.338481 11.651723 10.565114 9.782055 11.382101 11.155333 3.843876 2.660343 4.174933 4.052482 3.092015 2.481551 2.581590 3.755650 1.797402 0.000000 5.082102 2.170328 4.609130 4.205580 4.219549 2.759342 2.779176 1.123358 2.111002 6.557945 7.162856 7.232214 4.635247 3.224285 8.131162 8.617349 7.087255 6.757691 8.939302 9.457444 7.990969 7.800252 8.876825 9.099578 5.706030 4.577457 4.867671 4.732631 4.744228 4.889390 2.582222 3.030835 3.071263 2.611960 0.000000 5.540653 2.108210 4.884538 4.599089 4.013811 3.406383 2.589374 1.108286 2.109859 6.927739 7.342636 7.908053 4.627994 3.232138 8.050372 9.266027 7.383265 7.706326 8.740792 10.286911 8.119996 8.908005 8.773726 10.132026 5.879655 5.177687 5.514168 4.774517 4.184698 4.662261 3.741892 3.679396 2.281315 2.983787 1.786884 0.000000 2.117473 7.217241 9.327738 7.898260 9.504299 6.954903 8.689579 6.623801 5.175918 1.116572 2.153295 2.163387 2.641570 3.986180 2.602744 2.952153 3.451064 3.154071 4.015629 4.235164 4.606568 4.379477 4.834529 4.820082 10.048026 9.737798 7.977037 7.669811 9.382260 10.570186 7.379609 5.896042 9.015945 9.110378 7.004074 7.211897 0.000000 2.130514 5.644429 8.343293 7.206861 8.065040 5.976475 6.960009 4.650972 3.244796 2.725660 2.650830 4.156169 1.110690 2.120930 3.164417 5.205283 3.128114 4.794860 3.977290 6.517304 3.938828 6.193835 4.310598 6.942391 9.220349 8.754091 7.665893 7.044284 7.956368 9.017824 6.420180 5.188440 6.984275 7.391762 5.101952 4.886453 3.007508 0.000000 2.126013 5.221449 7.557359 6.253432 7.487670 5.283613 6.662115 4.671231 3.244694 2.677404 3.358910 4.013824 1.113491 2.122225 3.734272 5.146566 4.316147 4.501062 4.892758 6.391777 5.342597 5.886268 5.591141 6.709530 8.302232 8.089885 6.606644 5.926506 7.268891 8.534121 5.913555 4.345717 6.864972 7.232186 5.304788 5.128941 2.374655 1.797076 0.000000 3.855837 8.711318 11.080567 9.731485 11.017290 8.755108 10.127024 7.962284 6.498845 2.762923 2.177217 3.854971 3.829252 5.277816 1.098056 3.985609 3.438612 5.163249 2.180625 5.345046 3.919307 6.272634 3.442148 6.355109 11.806406 11.577535 9.965837 9.384730 10.767636 12.050920 9.266425 7.767988 10.235705 10.636233 8.439075 8.281175 2.335031 3.484000 3.539765 0.000000 4.143015 9.801940 11.894260 10.470163 12.161416 9.437228 11.235010 9.031934 7.628559 2.747828 2.731519 2.180237 5.169609 6.471409 3.126587 1.096424 3.371234 3.438330 3.991214 2.175570 4.186417 3.915500 4.452506 3.441143 12.660114 12.140863 10.406658 10.395810 12.168258 13.197304 9.621933 8.395713 11.584879 11.474357 9.152602 9.628341 2.998859 5.198166 5.260760 3.331381 0.000000 2.878574 7.837780 10.350708 9.200605 10.317855 7.820243 9.073376 6.671510 5.462329 2.739881 2.172760 3.033626 3.719455 4.539551 3.432489 3.601957 1.095798 3.676976 3.922962 4.586605 2.182719 4.640022 3.447745 5.036815 11.316108 10.448080 9.391203 9.350965 10.498412 11.213001 7.811629 7.018826 9.253377 9.128003 6.551693 7.086715 3.807943 3.418556 4.557771 4.337624 3.724415 0.000000 2.306463 6.389274 8.080885 6.727662 8.580684 5.672789 7.728020 5.846415 4.765597 2.756645 4.060549 2.165957 3.648927 4.055341 5.292745 3.429367 4.412184 1.093137 6.513631 3.918981 5.814480 2.187552 6.734470 3.449441 8.887242 8.132788 6.533843 6.958501 8.835248 9.566283 5.609576 4.717326 8.334999 7.772992 5.740117 6.752407 3.326147 4.427213 4.058712 5.482612 4.333737 3.846030 0.000000 5.690842 10.325823 12.950452 11.720533 12.672383 10.616805 11.630126 9.357144 7.975950 4.739879 3.449082 5.726077 5.522352 6.836818 2.180213 5.583964 3.923012 7.086504 1.095809 6.843184 3.442097 8.114336 2.179467 8.016627 13.743749 13.427683 12.078727 11.398713 12.416806 13.632612 11.083738 9.727594 11.546887 12.108119 9.781630 9.441809 4.693828 4.736672 5.501140 2.509490 4.689276 5.018751 7.456468 0.000000 5.853290 11.248218 13.000160 11.566974 13.501169 10.619817 12.643550 10.575316 9.288815 4.726175 5.046142 3.447294 7.145551 8.254705 5.620269 2.175192 5.349622 3.921906 6.382043 1.095992 6.146872 3.438064 6.622291 2.180947 13.726455 13.102099 11.286674 11.628286 13.634037 14.520147 10.621546 9.597789 13.146011 12.739626 10.520932 11.317051 5.029561 7.366742 7.286463 5.791616 2.500454 5.310956 5.014925 7.051063 0.000000 5.077321 9.593030 12.326383 11.279591 12.062238 9.854714 10.716718 8.277361 7.148657 4.727904 3.445910 5.212326 5.442447 6.277787 3.917167 5.323613 2.175221 6.091786 3.440199 6.276340 1.095904 6.934055 2.180772 7.023968 13.320329 12.461081 11.606318 11.367661 12.177674 12.890097 9.893700 9.136324 10.676150 10.798105 8.198796 8.403061 5.578269 4.682204 6.203574 5.015201 4.983949 2.514824 6.351105 4.347819 6.670989 0.000000 4.740995 8.445429 9.637256 8.336717 10.396143 7.478720 9.663794 8.029319 7.131539 4.741128 5.881521 3.443332 6.145588 6.541654 7.071377 3.915296 6.062407 2.175382 8.210687 3.437362 7.355686 1.096146 8.336703 2.178537 10.353528 9.507055 7.863110 8.700686 10.771279 11.323819 7.187843 6.628322 10.398784 9.540442 7.734811 9.000685 5.246174 6.854041 6.486167 7.262053 5.011612 5.394377 2.518444 9.141917 4.346330 7.744982 0.000000 6.155176 10.712099 13.504816 12.398453 13.142239 11.091386 11.893706 9.495024 8.251751 5.465483 3.935953 6.244502 6.165715 7.249902 3.442288 6.120424 3.443577 7.450086 2.179881 7.231763 2.183319 8.383111 1.095864 8.294950 14.422472 13.820482 12.794021 12.271770 13.054780 14.013634 11.354574 10.308392 11.746500 12.181646 9.680821 9.497149 5.909214 5.230420 6.579544 4.348713 5.376337 4.354120 7.797321 2.512555 7.433305 2.513043 9.341883 0.000000 6.086333 10.692531 12.036426 10.672102 12.750533 9.816562 11.984710 10.171539 9.098789 5.470299 6.258435 3.938598 7.533369 8.292711 7.202431 3.443506 6.436717 3.447519 8.164597 2.182400 7.497158 2.182253 8.298199 1.095980 12.730038 11.970658 10.212143 10.918832 13.042213 13.714023 9.616506 8.887401 12.649055 11.922280 9.943027 11.064867 5.891180 8.027011 7.776889 7.385886 4.346773 5.992746 4.357806 8.984656 2.515708 7.886220 2.513477 9.198659 0.000000 C22H25NO 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 0 294.2414999999998 AuxInfo=1/0/N:23,24,3,19,21,20,22,4,5,9,14,15,17,16,18,6,7,8,13,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.2,11.2,12.3,13.3,14.3,15.3,20.3,21.3/rA:49ONCCCCCCC2CC3C3CC2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s2;s8;s1;s10;s10;s1;s9s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3505125 0.0882246 0.0740838 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= 18915 NPrTT= 95845 LenC2= 14751 LenP2D= 44809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.53D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 274 275 275 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -981.526318378475 -981.646558754569 -0.120240376094 -981.864029512853 -0.217470758284 -981.868680982573 -0.004651469720 -981.881404658846 -0.012723676274 -981.882654869798 -0.001250210952 -981.882805792615 -0.000150922817 -981.882821725070 -0.000015932455 -981.882705275536 0.000116449534 -981.882705020301 0.000000255235 -981.882705635921 -0.000000615620 -981.882705726214 -0.000000090294 -981.882705746357 -0.000000020143 -981.882705748119 -0.000000001762 -981.882705748451 -0.000000000332 -981.882705748466 -0.000000000015 -981.882705748 16 9.766113087400e+02 -5.918964989482e+03 2.141980089352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565513. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 4.02D+02 6.30D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.55D+02 1.79D+00. 147 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.93D-01 5.60D-02. 147 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.60D-04 7.66D-04. 87 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.86D-08 1.56D-05. 7 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.16D-12 8.58D-08. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.02D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 685 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.940 17.003 250.826 13.726 9.129 182.989 465.939 40.405 417.432 46.851 35.610 358.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4971.800S Fri Nov 3 22:52:39 2017 -18.76650 -13.98635 -9.96364 -9.96017 -9.94141 -9.91645 -9.91451 -9.91165 -9.91126 -9.91103 -9.91082 -9.90970 -9.90778 -9.90627 -9.90603 -9.90297 -9.90062 -9.89981 -9.89904 -9.89895 -9.89377 -9.88717 -9.88688 -9.88450 -0.93475 -0.84083 -0.78338 -0.76965 -0.72445 -0.71656 -0.69260 -0.67847 -0.67393 -0.67228 -0.66629 -0.65461 -0.61275 -0.59282 -0.55601 -0.55181 -0.54973 -0.54214 -0.53488 -0.51155 -0.48571 -0.46920 -0.46157 -0.44639 -0.44250 -0.43495 -0.42436 -0.41790 -0.40797 -0.40340 -0.40270 -0.39381 -0.39175 -0.38269 -0.38070 -0.37613 -0.37200 -0.36597 -0.36258 -0.35850 -0.35160 -0.34284 -0.32595 -0.32491 -0.31959 -0.31069 -0.30361 -0.29940 -0.29687 -0.29341 -0.27734 -0.27028 -0.26999 -0.26736 -0.23796 -0.23223 -0.22947 -0.22355 -0.21842 -0.21290 -0.20734 -0.16251 -0.04835 -0.04374 -0.03339 -0.02807 0.00012 0.01109 0.07995 0.08367 0.09063 0.09514 0.09706 0.10154 0.10561 0.10987 0.11067 0.11301 0.11915 0.12263 0.12900 0.13051 0.13543 0.13648 0.13842 0.14377 0.14716 0.15230 0.15604 0.15885 0.16019 0.16430 0.17029 0.17331 0.17799 0.17998 0.18874 0.19251 0.19833 0.20267 0.20473 0.20662 0.20986 0.21315 0.21484 0.22034 0.22344 0.22831 0.23109 0.23741 0.24288 0.24696 0.25123 0.26005 0.26769 0.27353 0.27776 0.28061 0.28356 0.28733 0.29019 0.29793 0.30038 0.30851 0.30995 0.32258 0.32362 0.32676 0.33913 0.34066 0.34460 0.34741 0.34963 0.35407 0.35616 0.36149 0.36672 0.37088 0.37279 0.37395 0.38003 0.38691 0.38789 0.39836 0.40151 0.40541 0.41453 0.41792 0.42610 0.43110 0.43245 0.43436 0.44022 0.45058 0.45484 0.45755 0.46137 0.47378 0.47530 0.48221 0.48366 0.48698 0.49931 0.50981 0.51583 0.53013 0.54314 0.54949 0.55868 0.58118 0.58784 0.60545 0.61169 0.61854 0.62336 0.62991 0.64002 0.64199 0.65236 0.66632 0.67901 0.69375 0.71309 0.72696 0.74436 0.74704 0.79957 0.81683 0.83591 0.84851 0.86574 0.86930 0.88096 0.89450 0.89651 0.90368 0.91483 0.92123 0.93073 0.93523 0.94455 0.94930 0.96512 0.97117 0.97640 0.99750 1.00740 1.01399 1.02135 1.03079 1.03884 1.04608 1.06000 1.07157 1.07588 1.10677 1.11156 1.12094 1.13062 1.13352 1.13835 1.16208 1.16482 1.17036 1.18510 1.19709 1.22078 1.22544 1.23712 1.25151 1.28347 1.30586 1.32773 1.36085 1.39042 1.39955 1.40554 1.45582 1.50122 1.51238 1.56608 1.82746 22.29422 22.37969 22.40124 22.50635 22.53627 22.55377 22.55799 22.56898 22.58013 22.59011 22.61294 22.63628 22.65073 22.65369 22.67167 22.67604 22.67900 22.69079 22.70134 22.77539 22.78634 22.84671 31.55038 41.56740 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 N C 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 H H -0.280445 -0.059902 -0.399089 -0.395060 -0.391807 -0.363115 -0.369442 -0.408932 0.008333 -0.276558 0.464521 0.366496 -0.314174 -0.059630 -0.449122 -0.387968 -0.344857 -0.421877 -0.225619 -0.230078 -0.229128 -0.218293 -0.241113 -0.247881 0.213678 0.188836 0.193551 0.207094 0.207205 0.191744 0.166428 0.237342 0.211471 0.168020 0.215533 0.235274 0.205084 0.238153 0.217379 0.235108 0.243328 0.258956 0.283452 0.227145 0.223712 0.227519 0.223631 0.229201 0.225895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.280445 -0.059902 0.003425 0.005585 0.007142 0.040655 0.010048 0.041875 0.008333 -0.071474 0.464521 0.366496 0.141358 -0.059630 -0.214014 -0.144640 -0.085901 -0.138425 0.001526 -0.006366 -0.001609 0.005338 -0.011912 -0.021986 0.00000 2.14767357e-02 -4.04419809e-01 -1.70541156e-02 2.97939708e+02 1.70027923e+01 2.50825705e+02 1.37256264e+01 9.12859244e+00 1.82989476e+02 -7.9192 -3.8305 -0.0005 -0.0004 0.0002 5.1814 12.3499 16.2275 21.4155 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 11.2490 13.8808 21.3082 28.1624 41.1949 42.8202 62.3502 63.9146 86.9355 132.8213 146.3590 180.7061 209.9472 215.2520 232.1500 246.2694 253.4011 287.3486 293.6269 323.2601 340.3275 374.5246 390.8616 395.6063 401.7200 404.2004 449.1604 459.8849 469.1412 505.0278 566.3930 583.7630 607.0196 614.9091 616.7287 650.9859 704.7076 705.7604 739.9640 752.9292 768.5512 799.1152 808.8011 827.5895 851.4927 855.4165 856.3365 860.6484 864.5232 908.0807 915.3656 929.0949 943.4917 961.9934 973.5581 978.6039 984.4197 986.9422 988.2101 990.1755 990.3891 995.9473 998.9871 1000.4030 1025.3564 1027.9275 1045.5973 1078.9583 1079.9054 1083.9238 1096.4369 1122.1632 1147.6261 1153.7221 1170.4591 1172.4373 1179.2338 1182.5798 1185.0261 1189.1509 1191.3423 1200.7439 1210.5173 1250.9758 1264.6459 1267.8059 1271.2713 1282.6285 1289.2266 1317.3955 1329.3829 1334.6797 1334.9336 1341.2675 1349.9557 1365.0700 1368.2740 1382.1357 1386.5081 1389.3373 1434.1496 1441.9270 1447.9779 1453.4800 1463.0136 1463.5566 1468.0031 1469.9175 1479.9387 1481.3044 1483.2583 1591.3932 1594.3705 1610.0573 1614.3085 2288.2927 2810.6746 2814.6070 2829.4867 2896.9041 2921.6954 2967.1165 2974.2018 2986.7003 2988.5708 2995.2076 3016.0390 3033.8381 3042.0874 3048.1796 3056.6572 3109.6544 3119.4807 3126.2353 3127.9280 3137.7431 3141.0119 3149.2941 3157.8858 3164.1349 3177.5147 4.3943 4.5854 4.2207 3.8253 3.2112 5.0777 3.7679 4.7434 2.9531 4.5806 2.9277 4.8924 4.3961 4.5789 2.9512 2.1806 3.4558 4.5715 2.0630 4.4357 4.4554 4.4408 1.8285 5.0983 2.8403 2.9266 2.9692 3.4338 3.3665 3.1836 2.6612 3.8225 4.7892 6.3345 6.4118 5.0786 2.0892 1.6679 1.8531 3.7420 2.0288 3.7311 1.4682 3.5373 2.6097 1.2955 1.4730 1.2497 2.8768 2.1985 3.2715 1.6168 1.8488 1.2890 1.8277 1.3921 1.4100 3.4842 1.8361 4.6370 6.0567 2.7023 1.5708 1.3443 2.2292 2.1332 2.2003 1.4236 1.5878 1.6004 2.3843 2.6327 2.3255 1.3007 1.0642 1.0670 1.9141 2.5321 1.1140 1.3156 1.3087 1.2212 1.7138 1.3875 1.2454 1.7206 1.2701 1.3172 1.3552 1.3062 1.3116 1.3064 1.3778 1.4312 1.4843 1.4173 1.5313 7.4827 5.6602 1.4708 2.2198 2.1130 1.0810 1.0908 1.0871 1.0888 1.0963 1.0787 2.2639 2.3043 1.0983 6.2536 6.1354 6.0472 6.0893 11.7873 1.0706 1.0716 1.0690 1.0819 1.0585 1.0626 1.0994 1.0626 1.0610 1.0841 1.0866 1.0955 1.0883 1.1031 1.1035 1.0881 1.0847 1.0859 1.0884 1.0910 1.0940 1.0959 1.0991 1.1014 1.0954 0.0003 0.0005 0.0011 0.0018 0.0032 0.0055 0.0086 0.0114 0.0131 0.0476 0.0369 0.0941 0.1142 0.1250 0.0937 0.0779 0.1307 0.2224 0.1048 0.2731 0.3040 0.3670 0.1646 0.4701 0.2701 0.2817 0.3529 0.4279 0.4366 0.4784 0.5030 0.7675 1.0397 1.4112 1.4369 1.2681 0.6113 0.4895 0.5978 1.2499 0.7060 1.4038 0.5659 1.4274 1.1148 0.5585 0.6364 0.5454 1.2668 1.0682 1.6151 0.8223 0.9697 0.7028 1.0207 0.7855 0.8051 1.9996 1.0564 2.6786 3.5002 1.5792 0.9236 0.7927 1.3808 1.3280 1.4173 0.9764 1.0910 1.1078 1.6888 1.9532 1.8045 1.0200 0.8590 0.8642 1.5682 2.0864 0.9217 1.0961 1.0943 1.0374 1.4797 1.2793 1.1735 1.6295 1.2094 1.2768 1.3272 1.3356 1.3657 1.3711 1.4467 1.5170 1.5937 1.5560 1.6891 8.4219 6.4110 1.6727 2.6900 2.5884 1.3353 1.3577 1.3709 1.3741 1.3920 1.3732 2.9214 2.9790 1.4237 9.3312 9.1890 9.2361 9.3495 36.3654 4.9829 5.0016 5.0424 5.3492 5.3239 5.5120 5.7297 5.5845 5.5832 5.7305 5.8236 5.9410 5.9340 6.0389 6.0745 6.1992 6.2192 6.2527 6.2742 6.3288 6.3591 6.4037 6.4576 6.4968 6.5161 0.0207 0.0971 0.2612 0.0728 0.4592 0.0149 0.2380 0.6197 3.7968 3.0852 3.5357 8.0269 3.6649 0.5319 2.0129 0.9979 2.3515 0.1296 5.1072 1.5735 1.3071 0.4688 2.7624 2.0776 0.0769 0.0915 0.4588 4.4899 0.5786 5.8591 1.6015 4.5201 15.3370 1.9961 0.3136 15.6640 40.4542 58.1154 59.5797 10.4214 43.6316 2.6352 0.0243 4.0987 4.2485 0.2396 2.4818 0.6331 13.1800 1.1374 11.7932 22.9368 4.2781 3.2044 2.3378 0.1134 10.8921 128.1919 21.6845 10.3803 2.5715 68.8139 25.8972 2.6930 5.7772 11.0335 9.2647 7.3580 5.2860 9.2669 25.8601 7.1580 4.2103 9.6818 1.0761 0.2902 25.2163 25.1037 3.4895 5.0655 5.5557 1.8183 8.3878 9.7009 1.6775 11.3188 14.7482 51.3584 3.5050 3.1476 45.5037 12.7605 9.5265 0.8580 1.2303 3.9662 42.9329 0.3829 0.4154 8.8980 14.0659 14.2031 7.8546 4.6185 12.8646 1.9143 12.8566 2.8842 4.9711 26.6371 8.1564 0.8085 0.3890 3.6029 5.5913 7.9305 32.4166 46.3781 216.8270 37.2496 41.1389 40.0785 22.6113 31.2156 34.3477 12.4077 69.1222 71.3046 22.8329 15.6805 92.8657 9.1408 1.8730 0.0036 4.8332 15.2860 34.8969 30.7403 33.0196 25.5336 7.2722 8 7 6 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 1 1 -0.01 0.06 -0.10 0.00 -0.02 0.00 0.06 -0.06 0.11 0.09 -0.02 0.06 0.02 -0.07 0.09 0.04 -0.01 0.01 -0.02 -0.06 0.04 -0.04 -0.01 -0.05 -0.02 0.03 -0.09 -0.04 0.03 -0.04 0.01 0.01 0.00 -0.05 0.02 -0.02 0.00 0.10 -0.15 -0.01 0.06 -0.12 -0.06 0.02 0.03 -0.08 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