Gaussian 09 GINC-KIMIK2021 CBGUSER 000244359 EM64L-G09RevD.01 24-Jan-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 334.2655999999998 0 1 AuxInfo=1/0/N:25,26,20,22,21,23,19,27,15,17,16,18,14,24,7,8,5,6,12,13,11,9,10,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,23.3,24.2,27.1/rA:50O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;;s1s2s9;s3s4;s9;s9;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s4;s20s22;s21s23;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7871.inp" -scrdir="/scratch/" chk=000244359.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 000244359 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 16 14 14 14 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 10 5 6 10 7 8 11 11 24 7 28 29 8 30 31 32 33 34 35 10 12 13 36 14 15 17 16 18 19 37 20 38 21 39 22 40 23 41 27 42 25 43 26 44 25 45 26 46 27 47 48 49 50 1.2239 1.4886 1.4858 1.3958 1.4936 1.4977 1.416 1.3793 1.3558 1.538 1.1181 1.1137 1.5382 1.1151 1.1152 1.1122 1.1167 1.1168 1.115 1.5343 1.5175 1.5161 1.1246 1.4208 1.4049 1.4011 1.4027 1.4027 1.391 1.0852 1.3969 1.0875 1.398 1.0876 1.3977 1.0946 1.3967 1.0924 1.4002 1.0908 1.3986 1.0884 1.3981 1.0889 1.3979 1.0889 1.3989 1.0893 1.4018 1.0972 1.0878 1.0882 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 11 2 2 2 7 7 28 2 2 2 8 8 30 3 3 3 5 5 32 3 3 3 6 6 34 10 10 10 12 12 13 1 1 2 3 3 4 9 9 15 9 9 16 11 11 19 12 12 20 13 13 21 12 12 22 13 13 23 14 14 27 15 15 25 16 16 26 17 17 25 18 18 26 4 4 27 20 20 22 21 21 23 19 19 24 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 10 10 8 11 11 24 7 28 29 28 29 29 8 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 12 13 36 13 36 36 2 9 9 4 14 14 15 17 17 16 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 27 42 42 25 43 43 26 44 44 25 45 45 26 46 46 27 47 47 22 48 48 23 49 49 24 50 50 115.7199 118.8422 125.4167 113.9208 117.9624 116.2632 118.1221 110.015 109.2181 109.2982 110.6177 111.1147 106.4969 111.0938 109.8493 109.3163 108.5397 110.0226 107.9602 112.346 111.7253 106.4012 109.3327 110.2069 106.6372 110.9823 107.4551 111.5832 109.7955 110.5853 106.2715 112.9981 109.6615 108.1816 109.6759 106.9497 109.276 118.367 124.2301 117.3936 116.8124 121.3035 121.6149 118.2863 122.1416 119.5547 119.4509 120.7257 119.8214 118.5763 120.8074 120.6005 120.1182 120.3983 119.4829 119.9151 120.4485 119.6301 120.0768 119.9206 119.9868 119.9645 119.9174 120.1179 120.1805 119.8783 119.941 120.2023 119.8274 119.9703 120.2451 119.7907 119.964 120.317 119.637 120.0459 120.2347 119.7667 119.9984 123.2472 115.3946 121.3561 119.7306 120.1113 120.1581 119.8178 120.1068 120.075 118.2502 120.9844 120.7653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 24 24 11 11 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 12 12 13 13 36 36 10 10 13 13 36 36 10 10 12 12 36 36 3 3 4 4 9 9 17 17 9 9 15 15 9 9 18 18 9 9 16 16 11 11 37 37 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 4 4 47 47 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 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 23 23 23 23 24 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 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 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 7 28 29 7 28 29 8 30 31 8 30 31 1 9 1 9 5 32 33 5 32 33 6 34 35 6 34 35 4 14 4 14 3 14 27 47 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 1 2 1 2 1 2 15 17 15 17 15 17 16 18 16 18 16 18 19 37 19 37 20 38 20 38 22 40 22 40 21 39 21 39 23 41 23 41 27 42 27 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 24 50 24 50 22 48 22 48 23 49 23 49 20 48 20 48 21 49 21 49 19 50 19 50 -34.5325 -156.1244 87.7279 143.8831 22.2913 -93.8565 -22.6557 -142.76 98.9507 159.0473 38.9429 -79.3463 4.3031 -176.7592 -177.4485 1.4892 -22.7003 -146.0051 97.983 118.8851 -4.4197 -120.4316 -35.226 -155.2799 88.6003 -177.4929 62.4532 -53.6666 -150.0036 35.8637 -9.3019 176.5653 -173.0004 1.1127 -0.9968 179.5248 59.599 -175.7663 -58.8653 -179.6476 -55.0128 61.8882 -61.5797 63.0551 179.9561 60.0435 178.6947 -64.3508 -179.0779 -60.4267 56.5277 -61.1493 57.5019 174.4564 -29.3568 151.7738 93.3313 -85.5381 -147.5695 33.5611 -138.7865 42.7347 98.5335 -79.9453 -19.8578 161.6634 135.6567 -44.861 -99.7062 79.7761 17.2334 -163.2843 173.1475 -5.4193 -0.7024 -179.2692 -178.614 1.108 -0.0948 179.6273 178.6793 -2.7692 0.2192 178.7708 179.7914 0.6999 0.3044 -178.7872 -179.8577 -0.0476 -0.3773 179.4328 0.1387 -179.7286 178.7086 -1.1587 -0.0025 179.9699 -179.7271 0.2453 0.0114 -179.8196 179.1105 -0.7206 -0.2477 179.6815 -178.7983 1.1309 0.1347 -179.9918 -179.675 0.1985 -0.0133 -179.9905 179.8539 -0.1234 -0.0242 -179.9765 -179.9965 0.0512 -0.2545 179.9492 179.5762 -0.22 0.1494 -179.8983 -179.7796 0.1727 0.1813 179.9777 -179.6919 0.1044 0.4571 -179.5656 179.9053 -0.1174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 17695 LenP2D= 54339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.74D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00219 0.00439 0.00521 0.00588 0.00633 0.00737 0.01012 0.01421 0.01465 0.01538 0.01769 0.01901 0.01951 0.02033 0.02042 0.02061 0.02073 0.02081 0.02086 0.02098 0.02106 0.02109 0.02110 0.02112 0.02113 0.02114 0.02116 0.02116 0.02120 0.02120 0.02123 0.02131 0.02149 0.02169 0.02679 0.02778 0.03598 0.04052 0.04242 0.05093 0.05393 0.05585 0.05759 0.05830 0.06126 0.06355 0.06662 0.07932 0.08825 0.08939 0.09055 0.09176 0.09326 0.10861 0.12627 0.15644 0.15967 0.15980 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16005 0.16015 0.16028 0.16087 0.18452 0.19214 0.20180 0.21016 0.21835 0.21975 0.22001 0.22008 0.22011 0.22040 0.22424 0.23387 0.23548 0.23983 0.24487 0.24635 0.25164 0.25899 0.26514 0.27034 0.27835 0.28753 0.29822 0.30367 0.30658 0.31055 0.31479 0.31738 0.31844 0.31958 0.32018 0.32062 0.32171 0.32179 0.32213 0.32734 0.33204 0.33996 0.34447 0.34521 0.34710 0.34795 0.34901 0.34935 0.34953 0.35008 0.35042 0.35053 0.35090 0.35145 0.35435 0.35480 0.39340 0.40387 0.41581 0.41663 0.41722 0.41890 0.42890 0.43747 0.44382 0.44762 0.45134 0.45575 0.45721 0.45802 0.46000 0.46085 0.46248 0.47031 0.48403 0.51403 0.52897 0.83281 RFO step: Lambda=-6.06518304D-08. 1 2 0.00088630 0.00000043 0.00000023 0.00000010 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 R53 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 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1.87864 1.94483 1.91808 1.89765 1.97063 1.85748 1.87143 2.12092 2.12853 2.03320 2.04118 2.12191 2.12010 2.08224 2.12641 2.07454 2.08049 2.12888 2.07343 2.07015 2.11635 2.09669 2.10950 2.08635 2.08734 2.10848 2.08519 2.08942 2.10105 2.09028 2.09179 2.10186 2.08565 2.09566 2.09636 2.08621 2.10061 2.09277 2.09304 2.09737 2.09541 2.09220 2.09558 2.10242 2.08836 2.09240 2.10158 2.08808 2.09353 2.16262 2.01274 2.10783 2.08609 2.09815 2.09894 2.08560 2.09803 2.09955 2.04949 2.12570 2.10800 -0.80498 -2.91476 1.33408 2.37424 0.26446 -1.76988 -0.12885 -2.23129 1.96428 2.97266 0.87023 -1.21739 0.02446 3.13175 -3.07637 0.03093 -0.10055 -2.19717 2.01219 3.12887 1.03224 -1.04158 -0.83567 -2.93990 1.29820 2.21784 0.11361 -1.93147 3.10104 -0.04080 0.05093 -3.09090 3.13734 -0.00401 -0.00185 3.14020 0.92360 3.04259 -1.19778 2.99923 -1.16496 0.87786 -1.21474 0.90425 2.94707 0.94708 3.01574 -1.19423 3.06033 -1.15419 0.91902 -1.16103 0.90763 2.98085 -0.63850 2.53755 1.55940 -1.54774 -2.68035 0.49570 -1.94135 1.19809 2.17327 -0.97048 0.12476 -3.01899 2.55882 -0.61262 -1.54121 1.57053 0.49907 -2.67237 -3.13517 0.00864 0.00617 -3.13321 3.14098 0.00137 0.00148 -3.13813 -3.13975 -0.01037 -0.00030 3.12908 3.10816 -0.01850 -0.00454 -3.13120 -3.10867 0.03733 0.00319 -3.13399 -0.00254 3.14066 3.13687 -0.00312 -0.00089 3.14036 3.13872 -0.00321 0.00245 -3.13846 3.12907 -0.01183 -0.00146 3.13814 -3.13084 0.00877 0.00024 3.14111 3.13740 -0.00492 -0.00285 3.13983 3.13712 -0.00338 -0.00088 3.14057 3.14105 -0.00068 0.00104 3.14086 -3.14124 -0.00142 0.00206 -3.13940 -3.13755 0.00419 -0.00238 3.14099 3.13994 0.00012 0.00528 -3.13739 -3.13679 0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.003157 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.924203e-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 R53 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 10 5 6 10 7 8 11 11 24 7 28 29 8 30 31 32 33 34 35 10 12 13 36 14 15 17 16 18 19 37 20 38 21 39 22 40 23 41 27 42 25 43 26 44 25 45 26 46 27 47 48 49 50 1.2723 1.4808 1.4901 1.3899 1.4779 1.4742 1.3923 1.3761 1.3601 1.5381 1.1021 1.108 1.54 1.1068 1.1083 1.1102 1.1106 1.1016 1.1088 1.5499 1.5344 1.5416 1.1051 1.4341 1.417 1.4172 1.4186 1.4186 1.4057 1.0928 1.4139 1.098 1.4122 1.0974 1.4114 1.0934 1.4131 1.0961 1.4175 1.0958 1.4129 1.096 1.4143 1.0959 1.4148 1.096 1.4137 1.096 1.4117 1.0968 1.096 1.0958 1.0933 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 8 11 2 2 2 7 7 28 2 2 2 8 8 30 3 3 3 5 5 32 3 3 3 6 6 34 10 10 10 12 12 13 1 1 2 3 3 4 9 9 15 9 9 16 11 11 19 12 12 20 13 13 21 12 12 22 13 13 23 14 14 27 15 15 25 16 16 26 17 17 25 18 18 26 4 4 27 20 20 22 21 21 23 19 19 24 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 6 10 10 8 11 11 24 7 28 29 28 29 29 8 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 12 13 36 13 36 36 2 9 9 4 14 14 15 17 17 16 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 27 42 42 25 43 43 26 44 44 25 45 45 26 46 46 27 47 47 22 48 48 23 49 49 24 50 50 116.781 118.6661 124.5135 117.2634 121.1289 121.4113 118.4672 111.0971 107.2364 110.2127 110.5315 110.2876 107.3632 109.9239 110.2531 110.2205 109.218 108.804 108.384 110.1927 110.7035 110.3385 108.5799 109.5061 107.4574 110.5187 107.1899 110.792 110.5736 110.058 107.6323 111.4218 109.9037 108.7344 112.9114 106.4216 107.2229 121.5187 121.9456 116.5055 116.9592 121.5689 121.4719 119.3069 121.8273 118.8657 119.1948 121.9856 118.7981 118.6107 121.2559 120.1332 120.863 119.5371 119.5999 120.8072 119.4712 119.7162 120.3791 119.7632 119.8541 120.4277 119.4976 120.0742 120.1134 119.5306 120.3559 119.9067 119.9239 120.1694 120.0578 119.8757 120.0665 120.4593 119.6555 119.8852 120.4129 119.6353 119.9519 123.9086 115.3198 120.7716 119.5262 120.2129 120.2609 119.4959 120.2076 120.2964 117.427 121.7934 120.7796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 24 24 11 11 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 12 12 13 13 36 36 10 10 13 13 36 36 10 10 12 12 36 36 3 3 4 4 9 9 17 17 9 9 15 15 9 9 18 18 9 9 16 16 11 11 37 37 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 4 4 47 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 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 23 23 23 23 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 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 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 7 28 29 7 28 29 8 30 31 8 30 31 1 9 1 9 5 32 33 5 32 33 6 34 35 6 34 35 4 14 4 14 3 14 27 47 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 1 2 1 2 1 2 15 17 15 17 15 17 16 18 16 18 16 18 19 37 19 37 20 38 20 38 22 40 22 40 21 39 21 39 23 41 23 41 27 42 27 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 24 50 24 50 22 48 22 48 23 49 23 49 20 48 20 48 21 49 21 49 19 50 19 -46.1373 -167.0207 76.4157 136.0405 15.1572 -101.4065 -7.3745 -127.8345 112.5514 170.3064 49.8464 -69.7677 1.4116 179.4517 -176.2288 1.8112 -5.7773 -125.905 115.2708 179.2453 59.1175 -59.7067 -47.8664 -168.433 74.3976 127.096 6.5294 -110.6401 177.7072 -2.3397 2.939 -177.1079 179.731 -0.2221 -0.103 179.9099 52.9365 174.3376 -68.6078 171.8596 -66.7393 50.3153 -69.5732 51.8279 168.8825 54.2537 172.7782 -68.4397 175.3374 -66.1381 52.644 -66.5293 51.9952 170.7773 -36.5985 145.3705 89.3329 -88.698 -153.5819 28.3871 -111.1689 68.7124 124.5782 -55.5405 7.2112 -172.9074 146.6187 -35.0927 -88.3004 89.9881 28.5936 -153.1179 -179.6081 0.52 0.3428 -179.5291 179.9669 0.0818 0.0821 -179.8031 -179.8993 -0.5952 -0.0174 179.2866 178.0869 -1.0615 -0.2566 -179.405 -178.1162 2.1456 0.1789 -179.5593 -0.1423 179.9498 179.7311 -0.1769 -0.0476 179.9321 179.8375 -0.1828 0.1383 -179.8194 179.2846 -0.6731 -0.0818 179.8048 -179.3852 0.5014 0.0166 179.9767 179.7533 -0.2866 -0.1568 179.905 179.7504 -0.1878 -0.052 179.9376 179.9684 -0.042 0.0608 179.9616 -179.9816 -0.0808 0.1165 -179.8731 -179.7699 0.2405 -0.1377 179.9615 179.9023 0.0015 0.2924 -179.7687 -179.7212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.2655999999998 AuxInfo=1/0/N:25,26,20,22,21,23,19,27,15,17,16,18,14,24,7,8,5,6,12,13,11,9,10,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,23.3,24.2,27.1/rA:50O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;;s1s2s9;s3s4;s9;s9;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s4;s20s22;s21s23;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.251572 0.000000 5.013887 2.957935 0.000000 6.981173 4.940278 2.381015 0.000000 2.706451 1.488626 2.518536 4.489163 0.000000 3.645199 1.485762 2.501853 4.239434 2.518564 0.000000 4.082002 2.479680 1.493568 3.683399 1.538029 2.787054 0.000000 4.705011 2.493716 1.497746 2.711232 2.741742 1.538214 2.507601 0.000000 2.442244 2.504643 5.265706 7.115682 3.880061 2.966864 4.893352 4.435796 0.000000 1.223873 1.395846 4.345964 6.309545 2.483776 2.561171 3.696705 3.809930 1.534308 0.000000 6.220364 4.261187 1.415987 1.379250 3.581434 3.804651 2.493804 2.474903 6.613471 5.647471 0.000000 2.905029 3.769316 6.572412 8.553643 4.974879 4.384802 6.001807 5.882132 1.517521 2.544866 7.950627 0.000000 3.270879 3.242990 5.823525 7.280499 4.584347 3.459864 5.701495 4.704718 1.516086 2.493579 7.042176 2.480054 0.000000 6.946541 5.207613 2.472723 2.444504 4.250249 4.972652 2.960851 3.803711 7.639036 6.541354 1.420819 8.870380 8.214327 0.000000 4.215160 4.759465 7.313970 9.311537 6.031414 5.076394 6.844933 6.614068 2.509447 3.727985 8.720162 1.404930 3.368823 9.641545 0.000000 4.605679 4.121687 6.262988 7.463883 5.531472 3.830168 6.435771 4.961636 2.521344 3.675981 7.421720 3.391547 1.402671 8.699055 3.812518 0.000000 2.789961 4.403991 7.319281 9.318811 5.343248 5.337600 6.544281 6.744622 2.555076 3.022270 8.650959 1.401130 3.247439 9.475517 2.424649 4.370987 0.000000 3.275372 3.757662 6.364882 7.662034 4.811905 4.279875 6.142090 5.298368 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AuxInfo=1/0/N:25,26,20,22,21,23,19,27,15,17,16,18,14,24,7,8,5,6,12,13,11,9,10,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,23.3,24.2,27.1/rA:50O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;;s1s2s9;s3s4;s9;s9;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s4;s20s22;s21s23;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323652 0.000000 4.969078 2.861085 0.000000 7.184766 4.945558 2.359916 0.000000 2.773827 1.480813 2.473748 4.821434 0.000000 3.707800 1.490150 2.477168 3.997047 2.530196 0.000000 4.073166 2.489643 1.477926 3.732988 1.538123 2.916372 0.000000 4.784333 2.481188 1.474166 2.785353 2.691018 1.540029 2.520612 0.000000 2.471387 2.501341 5.129913 6.829835 3.874395 2.930502 4.888238 4.440918 0.000000 1.272300 1.389867 4.218120 6.266687 2.469641 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2.091556 3.428099 5.784416 1.102101 3.428011 2.183922 3.779467 4.035804 2.497674 4.650153 4.839893 4.858074 5.041566 5.670710 6.098216 5.259859 4.845933 6.442882 6.710063 7.107952 6.361157 6.065668 6.983187 7.016642 7.098435 7.326644 0.000000 3.314066 2.134089 2.813316 5.030069 1.108029 2.937300 2.185272 2.783252 4.418061 3.077775 4.124777 5.624574 4.797290 4.855636 6.548769 5.846297 6.168155 4.670364 6.219488 7.768567 6.640537 7.445407 5.630147 6.304400 8.166653 6.550358 6.869497 1.780789 0.000000 4.016268 2.141792 3.425789 4.672335 3.311161 1.106754 3.933867 2.172250 2.775592 2.817056 4.515813 4.267973 2.858742 5.774753 4.905577 3.165809 5.330570 3.627568 6.902855 6.317386 4.103708 6.648610 4.466802 5.972658 7.074755 4.675296 7.009311 4.159081 3.474562 0.000000 4.129804 2.142546 2.771346 3.922514 3.215208 1.108293 3.273543 2.168020 3.016935 2.940876 3.617758 4.170459 3.864258 4.689017 4.371454 4.252011 5.436313 4.858816 5.759027 5.727996 5.455920 6.573107 5.939244 5.112166 6.703197 6.200131 5.960467 3.988853 3.851029 1.796364 0.000000 4.736043 3.433578 2.139353 4.110041 2.164818 3.932760 1.110162 3.297302 5.870710 4.529840 2.817319 6.858020 6.688112 2.860111 7.406123 7.665885 7.562773 6.860942 4.206333 8.521401 8.658177 8.653599 7.952369 5.082199 9.094723 8.791011 5.183276 2.550640 2.452757 4.888310 4.362854 0.000000 4.101014 2.812982 2.135126 4.085156 2.177184 3.301399 1.110627 3.227141 4.887403 3.738755 2.815727 5.668295 6.013100 2.894487 5.966716 6.948326 6.520682 6.490036 4.233017 7.022003 8.131598 7.494353 7.742130 5.064382 7.724252 8.487989 5.187115 2.459796 3.093520 4.388515 3.320674 1.790455 0.000000 5.757720 3.438328 2.084840 2.239868 3.779285 2.185758 3.417117 1.101598 5.063820 4.690798 2.532222 6.437520 5.408732 3.961293 6.797208 5.619909 7.589480 6.070007 4.831038 8.173583 6.437100 8.840013 6.831397 3.523544 9.103864 7.003592 4.676823 4.858179 3.862062 2.556274 2.459733 4.142958 4.000034 0.000000 4.918961 2.805478 2.136098 3.428421 2.774538 2.184556 2.922950 1.108755 4.806224 4.075580 3.174952 6.269845 4.949094 4.438771 6.969912 5.462378 7.173336 5.205075 5.558898 8.348547 6.145962 8.514955 5.915648 4.749216 9.041700 6.356549 5.709188 3.854603 2.414668 2.464844 3.087024 3.451305 3.854534 1.784040 0.000000 3.306204 2.593883 4.751583 6.161085 4.054924 2.487149 4.772291 4.018514 1.105120 2.173427 5.785798 2.129445 2.146278 6.753529 2.550600 2.628604 3.440440 3.419489 7.894742 3.962373 4.024514 4.581373 4.578667 7.353392 4.795071 4.825655 8.183250 4.422919 4.670556 2.362817 2.247195 5.839056 4.713759 4.451823 4.577947 0.000000 6.442187 4.938480 2.741627 3.440734 4.103892 4.981530 2.581737 4.210516 7.138451 6.054582 2.208416 7.988597 8.166416 1.092794 8.154615 8.954524 8.902517 8.641203 2.170842 9.185107 10.067841 9.851778 9.788775 3.865930 9.987198 10.454201 3.437901 4.507297 4.616076 6.039532 4.942584 2.323516 2.392398 4.593721 4.763041 6.803347 0.000000 4.468409 4.387826 6.233021 7.436277 5.657590 4.419913 6.106746 5.846491 2.736315 3.745951 7.020244 2.178908 3.919867 7.709723 1.097991 4.179895 3.436098 5.165619 8.707875 2.176784 5.538784 3.913110 6.315322 8.428098 3.439399 6.478204 9.058489 5.764009 6.504981 4.532038 3.744975 7.165334 5.645977 6.170111 6.601606 2.273983 7.672696 0.000000 5.125545 4.529946 6.490787 7.488439 5.984787 4.037014 6.805723 5.358166 2.738476 4.113784 7.464711 3.421710 2.179129 8.638581 3.798785 1.097447 4.372680 3.436998 9.682321 4.946177 2.176092 5.395930 3.915099 8.641078 5.644235 3.440997 9.703276 6.459597 6.288915 3.243864 3.969468 7.839908 6.938988 5.489338 5.679007 2.399584 8.863370 3.610378 0.000000 2.744133 4.519752 7.363728 9.361181 5.402441 5.475414 6.694700 6.850621 2.791773 3.145661 8.638580 2.177681 2.971160 9.361346 3.433278 4.080628 1.093395 2.861941 10.685683 3.919976 4.876893 2.173481 3.912812 10.637122 3.441489 4.811314 11.297041 5.020280 5.805552 5.322067 5.711875 7.448788 6.644383 7.641651 6.981424 3.830807 9.029095 4.342246 4.630513 0.000000 2.536954 3.503981 6.197440 8.192717 4.230803 4.362013 5.716551 5.440283 2.797589 2.621346 7.571972 3.520739 2.178325 8.490916 4.920199 3.435962 3.357416 1.096137 9.847291 5.903229 3.921505 4.674079 2.179629 9.544512 5.805054 3.445395 10.347550 4.156548 4.175475 4.001302 5.050229 6.365178 6.090084 6.270813 5.215908 3.775017 8.281169 5.427789 4.343344 2.542959 0.000000 8.848792 7.178267 4.626255 3.922091 6.503419 6.883623 4.966322 5.928098 9.242714 8.340879 3.438769 10.080248 10.262181 2.166860 10.036167 10.858436 11.117653 10.868661 1.095804 11.022504 11.955693 12.012943 11.963745 3.421386 11.975462 12.477483 2.186317 6.990130 6.936492 7.868615 6.657114 4.718057 4.758703 5.892761 6.526508 8.718321 2.494432 9.381346 10.610854 11.343221 10.618499 0.000000 5.918675 6.544660 8.484999 9.743904 7.655289 6.838146 8.128970 8.259509 4.725914 5.637596 9.226675 3.451900 5.771748 9.704250 2.178616 6.042481 3.922594 6.802150 10.652347 1.095976 7.236131 3.439028 7.881730 10.649713 2.180347 8.078306 11.119111 7.483753 8.557395 6.970457 6.188304 9.100128 7.494769 8.635252 8.998446 4.631202 9.515900 2.502990 5.548107 5.015939 6.946931 11.173878 0.000000 6.724428 6.273460 8.169010 9.060939 7.573749 5.787869 8.566224 6.827843 4.729768 5.890359 9.186184 5.421262 3.451185 10.484305 6.042602 2.176554 5.927152 3.921291 11.526455 7.016820 1.095925 6.914455 3.438015 10.223407 7.411706 2.180454 11.426229 8.079578 7.551294 4.747682 6.033800 9.489018 8.926171 6.890502 6.796644 4.711785 10.767919 6.038369 2.502184 5.840395 5.017419 12.521065 7.677538 0.000000 4.746505 6.628519 9.343474 11.278737 7.463811 7.558535 8.575780 8.993777 4.751515 5.251595 10.507675 3.444040 5.166460 11.059776 3.911072 5.966951 2.173457 5.261115 12.320186 3.436787 6.735222 1.095957 6.118350 12.468814 2.178991 6.806073 13.005899 6.922335 8.033086 7.502591 7.538965 9.321399 8.270126 9.737076 9.275533 5.558160 10.637783 5.009055 6.253948 2.497975 5.017109 12.863982 4.346308 7.515705 0.000000 5.035933 5.581073 7.944813 9.659523 6.284571 6.023952 7.734704 6.899580 4.762153 4.964037 9.281152 5.479329 3.446962 10.370267 6.799697 3.913672 5.215034 2.174778 11.673239 7.715762 3.437401 6.357888 1.095985 11.006385 7.527065 2.178689 11.986752 6.392307 5.913312 5.298911 6.798006 8.318121 8.287971 7.535650 6.422571 5.540124 10.300530 7.270337 5.011075 4.364466 2.504342 12.535199 8.737105 4.346062 6.511755 0.000000 9.204876 6.941275 4.440195 2.080587 6.900257 5.838478 5.784755 4.697115 8.608336 8.223496 3.319736 9.775870 9.159237 3.869234 9.761604 9.219451 11.040086 9.928773 3.425899 10.994277 10.030462 12.141360 10.684551 1.096814 12.127521 10.737827 2.186339 7.862429 7.066664 6.346227 5.620819 6.069995 6.041317 3.875913 5.244974 7.813415 4.961713 8.903761 8.839443 11.253336 10.101077 4.350974 11.163727 10.277737 13.111972 11.390191 0.000000 6.033806 7.438279 9.820573 11.453154 8.403712 8.107899 9.186999 9.580850 5.475396 6.218660 10.767821 3.941274 6.251517 11.218961 3.441851 6.759483 3.446155 6.845967 12.318036 2.180807 7.734298 2.183036 7.810252 12.487512 1.095969 8.218709 12.941799 7.968642 9.193509 8.163290 7.737869 10.039607 8.637656 10.157621 10.120634 5.867485 10.859651 4.346055 6.628425 4.345962 6.797760 12.801391 2.515209 8.311296 2.513193 8.438527 13.087140 0.000000 6.699617 6.694986 8.800310 10.048398 7.705292 6.607155 8.963751 7.499843 5.483657 6.219691 9.992478 6.217364 3.942914 11.254785 7.249036 3.442464 6.265061 3.446465 12.427580 8.179337 2.181825 7.317337 2.182192 11.315676 8.212084 1.095752 12.475990 8.063240 7.408360 5.607982 7.198179 9.702121 9.496315 7.809972 7.131202 5.899022 11.402172 7.518438 4.346628 5.742496 4.350938 13.394120 9.048392 2.514676 7.628325 2.513628 11.476973 9.100446 0.000000 10.052287 8.013267 5.287359 3.424816 7.648338 7.252548 6.222750 6.143896 9.895440 9.274223 3.896438 10.888180 10.716197 3.447518 10.775566 11.005004 12.090938 11.451561 2.199443 11.869006 11.973502 13.072638 12.383898 2.183510 12.977252 12.634338 1.093310 8.401359 7.952253 8.024211 6.958795 6.217663 6.222598 5.653742 6.743901 9.173748 4.356554 9.952120 10.633634 12.351469 11.429471 2.547335 11.956512 12.341885 14.015312 13.042675 2.532299 13.855670 13.460892 0.000000 0.3076529 0.0919169 0.0812468 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= 296 296 296 298 298 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 17765 LenP2D= 54391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.98D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 299 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1127.79634753900 -1127.79637318411 -0.000025645102 -1128.04515105460 -0.248777870499 -1128.07525136701 -0.030100312400 -1128.19680667133 -0.121555304330 -1128.20036196085 -0.003555289513 -1128.20129552652 -0.000933565670 -1128.20158463098 -0.000289104464 -1128.20159153229 -0.000006901309 -1128.20161504816 -0.000023515870 -1128.20162333041 -0.000008282251 -1128.20162075497 0.000002575437 -1128.20162384397 -0.000003088994 -1128.20162391265 -0.000000068681 -1128.20162391353 -0.000000000884 -1128.20162391366 -0.000000000131 -1128.20162391370 -0.000000000035 -1128.20162391366 0.000000000034 -1128.20162391 18 1.123236352023e+03 -7.208923844124e+03 2.665090038276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. -7.76247775e-01 -2.21737928e-02 4.62489577e-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 50 8 7 7 7 6 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 0.021011033 -0.021533449 -0.062266755 -0.003644012 0.001203371 0.005296530 -0.003660695 0.015823575 -0.017157378 0.009045633 -0.004391268 0.001537690 0.005044007 -0.000386572 -0.005442507 0.004547570 -0.001031953 0.004043743 0.001146725 -0.012837747 0.009243431 -0.005390633 0.001646247 0.008869284 -0.007417157 -0.008448470 0.012240870 -0.030512996 0.014593143 0.046493827 0.007178331 0.002569723 0.013054576 -0.008710715 -0.001338316 0.003588287 -0.005814103 -0.003788093 0.003661169 0.005780184 -0.001918087 -0.001403447 -0.001275006 0.000234130 0.001695704 -0.000122940 0.000717338 0.002970706 -0.000338674 0.004891420 -0.013718985 0.000529243 -0.003331801 -0.008165563 -0.006103608 -0.007783633 -0.005817675 0.005373513 -0.003171003 0.008940799 0.001021807 0.005626430 0.009385333 0.003424418 -0.000985950 -0.007425597 0.001734712 0.003677659 -0.008945755 0.001169651 0.004965035 0.000449064 0.008937130 -0.005380436 -0.000190174 0.001964757 0.010503682 -0.000319097 -0.007343447 0.008033312 0.002167148 -0.001620980 0.005863411 0.007864678 -0.001485886 -0.003185307 0.000974772 -0.004752545 -0.004612566 -0.002388666 -0.001674216 0.003307593 -0.000071442 0.003337048 0.005628197 0.003752735 0.002451856 0.001568162 -0.007685338 0.003882541 -0.001614451 -0.007700853 -0.000386491 -0.003432309 0.001703272 0.004427571 0.004702903 -0.009641216 0.000178203 -0.005687573 -0.000298171 -0.003802668 0.001136583 0.005368827 -0.001465695 -0.003778814 0.005057718 0.001458177 -0.001223983 0.002511553 -0.000981976 -0.000831044 -0.001589035 -0.001858068 -0.002590233 -0.001035000 0.002419123 -0.001862027 0.004412903 0.000200077 0.002777678 0.004038548 0.002151003 -0.000757524 -0.004180535 0.000634306 0.002125995 -0.003866279 -0.000428512 -0.000372930 -0.000325257 0.004949616 -0.002887848 -0.000050609 0.000868726 0.005120718 -0.000018477 -0.006075938 0.002447084 0.000380644 0.062266755 0.008953817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.21981599398 -1128.21983462584 -0.000018631865 -1128.21983444979 0.000000176054 -1128.21983473161 -0.000000281825 -1128.21983474893 -0.000000017315 -1128.21983475239 -0.000000003463 -1128.21983475258 -0.000000000186 -1128.21983475252 0.000000000053 -1128.21983475255 -0.000000000023 -1128.21983475 9 1.122450573187e+03 -7.185595177867e+03 2.653824663209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 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 V V V V V V V V V -18.730040 -14.037367 -14.028182 -13.989880 -9.997914 -9.975397 -9.948094 -9.947719 -9.942877 -9.938474 -9.933571 -9.925552 -9.922616 -9.920041 -9.911893 -9.909711 -9.909435 -9.908436 -9.908142 -9.907831 -9.903862 -9.902468 -9.900656 -9.899921 -9.898841 -9.897184 -9.893622 -0.946150 -0.899316 -0.862487 -0.831622 -0.785914 -0.769003 -0.729713 -0.725626 -0.714633 -0.702659 -0.676351 -0.671169 -0.665669 -0.656035 -0.629759 -0.613751 -0.577149 -0.563749 -0.552006 -0.543006 -0.539232 -0.535079 -0.516055 -0.504931 -0.475990 -0.470087 -0.465438 -0.459885 -0.447669 -0.440237 -0.433712 -0.419692 -0.412624 -0.405079 -0.402237 -0.393906 -0.392415 -0.390090 -0.387937 -0.375276 -0.372014 -0.370333 -0.365560 -0.363981 -0.356555 -0.351164 -0.346771 -0.345003 -0.340027 -0.329646 -0.323946 -0.322558 -0.319689 -0.311159 -0.305821 -0.299791 -0.294025 -0.286923 -0.265305 -0.250144 -0.228855 -0.228526 -0.219808 -0.211346 -0.207762 -0.204442 -0.198444 -0.177285 -0.054229 -0.045428 -0.043802 -0.032686 -0.028285 -0.027052 -0.016112 0.055317 0.070803 0.080486 0.084658 0.092043 0.092137 0.094562 0.097386 0.103235 0.106192 0.106450 0.119239 0.122420 0.125783 0.128675 0.131499 0.133101 0.135990 0.138974 0.141634 0.143855 0.146205 0.148716 0.154032 0.156923 0.162582 0.167318 0.170203 0.178065 0.185205 0.194886 0.197039 0.204157 0.208824 0.211833 0.214221 0.220836 0.223875 0.226589 0.234639 0.238227 0.240936 0.242429 0.250861 0.258682 0.267003 0.270525 0.272648 0.279612 0.280192 0.287021 0.289267 0.293534 0.296394 0.303768 0.310503 0.312910 0.322170 0.326390 0.329162 0.332238 0.336743 0.341833 0.346153 0.347731 0.353505 0.358260 0.360673 0.362273 0.367109 0.368427 0.373305 0.375435 0.380934 0.385828 0.388457 0.391774 0.396340 0.398006 0.399354 0.406410 0.410652 0.412865 0.414411 0.419134 0.423801 0.429559 0.430127 0.445340 0.447416 0.449273 0.460227 0.463908 0.472893 0.475126 0.480280 0.487746 0.495498 0.501592 0.507644 0.515834 0.523895 0.529402 0.546293 0.551419 0.554692 0.562198 0.576761 0.590960 0.593223 0.599211 0.618297 0.619964 0.627203 0.631037 0.633174 0.640078 0.647984 0.662578 0.669795 0.678650 0.684402 0.695311 0.707399 0.715578 0.726865 0.735441 0.742085 0.754039 0.769891 0.793977 0.807861 0.822143 0.846999 0.859603 0.872028 0.890523 0.892899 0.895191 0.909723 0.915787 0.916006 0.926551 0.929316 0.938274 0.944502 0.953028 0.960702 0.974836 0.985663 0.995125 1.007353 1.012005 1.037686 1.041169 1.050942 1.062239 1.068358 1.083866 1.103064 1.110220 1.121881 1.140089 1.148239 1.169511 1.176734 1.187813 1.194472 1.204014 1.224510 1.230694 1.255241 1.261104 1.301603 1.305709 1.334702 1.346979 1.368116 1.397290 1.406769 1.450234 1.490154 1.519274 1.531182 1.565937 1.628452 1.757307 22.285917 22.318328 22.387536 22.482889 22.498143 22.517131 22.548224 22.550924 22.558429 22.563333 22.567472 22.585214 22.610862 22.631414 22.644752 22.646073 22.672680 22.691107 22.698757 22.732844 22.736742 22.774498 22.798712 31.518479 31.528375 31.579802 41.590978 29.117227 22.045991 22.046171 22.045997 15.956625 15.957424 15.958124 15.957959 15.957149 15.957148 15.956203 15.954629 15.955209 15.956071 15.954874 15.954788 15.955728 15.954630 15.955839 15.956079 15.954260 15.955507 15.954706 15.955904 15.956216 15.955688 15.954270 2.376103 1.822665 1.974738 1.981015 1.475419 1.492658 1.544036 1.586413 1.566840 1.666731 1.602744 1.627669 1.617513 1.726884 1.552208 1.561947 1.713913 1.578599 1.409509 1.510123 1.498032 1.490221 1.463440 1.322505 1.197048 1.028758 1.087741 1.235911 1.256980 1.330636 1.333043 1.418374 1.392595 1.305155 1.283729 1.411883 1.232833 1.347269 1.244451 1.206695 1.455871 1.332086 1.210171 1.287440 1.344484 1.342516 1.296160 1.361907 1.400833 1.483210 1.306098 1.370822 1.410995 1.322134 1.278431 1.389019 1.415515 1.487506 1.240662 1.287346 1.252315 1.168390 1.207099 1.387517 1.768054 1.880116 2.213692 1.609457 1.545967 1.480047 1.409924 1.624169 1.555796 1.466497 1.842772 1.370263 1.392860 1.563584 1.273055 1.771016 1.589402 1.220199 1.378019 1.360291 1.377527 1.550123 1.419758 1.182953 1.217534 1.230618 1.344938 1.285075 1.198390 1.146559 1.271508 1.349472 1.288598 1.343172 1.349183 1.437228 1.587542 1.471248 1.506621 1.423228 1.373431 1.503545 1.633125 1.010683 1.269651 1.606004 1.221617 1.149091 1.088778 1.263186 1.217939 1.231664 1.411018 1.267158 1.296154 1.267656 1.476049 1.346862 1.584328 1.372840 1.675299 1.680480 1.627139 1.433738 1.431160 1.720384 2.113491 1.879740 1.654111 1.480836 1.700008 1.568831 1.410814 1.780126 1.812465 1.628369 1.596227 1.857737 1.724569 1.697156 1.870323 1.755729 1.731288 1.782339 1.632344 1.773836 2.042509 1.908415 1.813902 1.686073 1.594019 1.827031 2.035349 1.945524 2.031865 2.198233 1.965420 2.091349 2.009129 2.170315 2.128753 2.169942 1.791136 1.912249 1.966018 2.032560 2.266652 2.323382 2.286161 2.335497 2.106320 2.156373 2.131337 2.099243 1.879349 2.036526 2.451434 1.882392 1.916228 2.905708 2.445295 2.301480 2.976007 2.135383 2.468618 1.972893 2.863314 2.168567 2.284794 2.059796 2.041700 2.112047 2.232935 2.057381 2.270016 2.589910 2.735474 2.440429 2.327056 2.325342 2.509804 2.427149 2.711507 2.491249 2.573996 2.572461 2.844376 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S 1.13250 0.85919 0.96845 0.87241 1.25398 1.04270 1.08439 0.42447 0.36390 0.28238 1.15921 0.83102 0.82129 0.69268 0.96439 1.12879 0.97845 0.08923 0.34765 0.12420 1.15910 0.83115 0.81071 0.70285 1.00147 1.01847 1.07614 0.16909 0.15478 0.22289 1.15967 0.83042 0.87797 0.74043 0.98166 1.05586 0.91125 0.13055 0.29428 0.12932 1.17426 0.81418 0.72719 0.67304 0.85367 0.95149 0.84573 0.07284 0.21484 0.10588 1.17431 0.81422 0.73284 0.63876 0.88632 0.91502 0.83617 0.07083 0.17734 0.11347 1.17430 0.81424 0.73055 0.64284 0.88649 0.88760 0.86693 0.08931 0.15096 0.12915 1.17426 0.81418 0.72674 0.67735 0.85384 0.83641 0.96262 0.06659 0.10555 0.23885 1.17423 0.81383 0.71089 0.78702 0.88700 0.87301 0.90222 0.11686 0.06649 0.17661 1.17455 0.81395 0.78580 0.28299 0.84942 0.75704 0.86934 0.05652 0.14940 0.05303 1.17440 0.81424 0.77521 0.25522 0.84170 0.88017 0.83255 0.01200 0.10150 0.07224 1.17441 0.81387 0.75262 0.41008 0.85814 0.83308 0.88436 -0.08881 -0.01610 -0.13512 1.17442 0.81389 0.75420 0.40735 0.78336 0.86439 0.92339 0.15498 -0.09482 -0.26292 1.17430 0.81419 0.74768 0.50733 0.89137 0.87475 0.87498 0.04144 0.16494 0.21647 1.17439 0.81402 0.75118 0.55232 0.88250 0.84992 0.87918 0.20674 0.16014 0.19012 1.17439 0.81403 0.75118 0.55402 0.78837 0.89891 0.92551 0.23561 0.09935 0.18633 1.17439 0.81398 0.75536 0.55224 0.86333 0.85679 0.89028 0.06385 0.15968 0.19830 1.17437 0.81401 0.75142 0.56593 0.78043 0.90426 0.93298 0.19972 0.07598 0.18665 1.17445 0.81412 0.75868 0.52386 0.88307 0.88070 0.82843 0.08134 0.14629 0.09725 1.17441 0.81415 0.75451 0.52252 0.86758 0.85096 0.88694 0.04300 0.16287 0.15283 1.17442 0.81414 0.75544 0.52606 0.77620 0.89780 0.92941 0.20507 0.07369 0.07386 1.17441 0.81412 0.75475 0.52632 0.88239 0.84309 0.87959 0.16355 0.09359 0.10965 1.17441 0.81411 0.75440 0.53488 0.77619 0.89522 0.93266 0.22159 0.03818 0.09838 1.17444 0.81419 0.76914 0.49263 0.84054 0.89023 0.84574 0.15620 0.18077 0.18437 1.17442 0.81417 0.75500 0.53608 0.87829 0.85380 0.86995 0.13585 0.17801 0.04890 1.17442 0.81416 0.75494 0.53952 0.78190 0.91218 0.90857 0.22976 0.15456 -0.02518 1.17435 0.81423 0.75019 0.51243 0.90296 0.86938 0.85547 0.16816 0.03143 0.13364 0.50415 0.21146 0.51352 0.25600 0.51277 0.23784 0.51338 0.25591 0.51257 0.26404 0.51209 0.25641 0.50226 0.20095 0.51407 0.26330 0.51721 0.26126 0.51708 0.23921 0.51739 0.26245 0.51621 0.25265 0.51563 0.23794 0.51296 0.21561 0.51578 0.25294 0.51653 0.26092 0.51602 0.25811 0.51630 0.26097 0.51609 0.25720 0.51732 0.24964 0.51620 0.25815 0.51584 0.25487 0.51378 0.25743 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 50 O N N N C 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 -0.284382 -0.136905 -0.146648 -0.111409 -0.433124 -0.359278 -0.372372 -0.456384 -0.508155 0.207977 0.240779 0.513483 0.481764 -0.307444 -0.460509 -0.427695 -0.328196 -0.385744 -0.188185 -0.229774 -0.226089 -0.241456 -0.240035 -0.348253 -0.244468 -0.244836 -0.212244 0.284393 0.230478 0.249398 0.230707 0.223393 0.231499 0.296791 0.222633 0.221532 0.243708 0.220160 0.231141 0.246425 0.271424 0.231277 0.222555 0.225867 0.222728 0.226706 0.233036 0.225650 0.229293 0.228795 0.00000 -7.46719866e-01 2.50182719e-01 3.10331333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8980 0.6359 0.7888 2.1515 -154.9553 -150.4145 -152.8034 11.3182 4.1383 -2.7991 -2.2309 2.3099 -0.0790 11.3182 4.1383 -2.7991 -43.8588 33.5321 -7.1462 29.0073 -62.9424 -7.9664 -3.2622 16.5642 3.4880 -25.5930 -12902.0593 -3258.9805 -1401.1662 -228.3266 -303.7595 -253.2369 85.3707 137.6927 89.8297 -2497.3348 -2401.5168 -742.1881 43.7413 122.9274 -121.5761 0 -1128.2198348 4.234E-9 1.741E-5 -1.6585913,1.717334,-0.0587427,8.4147974,3.0767357,-2.0810898 C01 [X(C23H23N3O1)] -0.7467199 0.2501827 0.3103313 @ -0.000043185 0.000013518 0.000043528 -0.000035742 0.000031758 0.000019248 0.000005440 0.000013447 0.000003886 0.000013711 0.000000885 -0.000004440 0.000012019 0.000002246 0.000004771 -0.000011734 -0.000003330 0.000018089 0.000008376 0.000007241 0.000001386 0.000003798 -0.000009037 -0.000002433 0.000029677 -0.000014520 0.000047665 0.000043445 -0.000033393 -0.000114774 -0.000044154 0.000004148 -0.000011132 -0.000000764 0.000048924 -0.000019348 0.000013174 0.000010280 0.000061256 0.000014878 0.000008246 0.000008840 0.000005636 0.000003643 -0.000008672 -0.000007917 -0.000014198 -0.000026406 0.000000225 -0.000013633 0.000014026 -0.000013483 0.000008185 -0.000006772 -0.000008896 -0.000004769 0.000008665 -0.000004741 -0.000003543 0.000007368 0.000010734 0.000011022 -0.000010219 0.000000300 -0.000010242 0.000006962 -0.000007460 -0.000028482 -0.000027000 0.000023823 0.000002158 0.000014672 0.000009575 -0.000002096 -0.000002262 0.000005902 0.000006195 0.000027569 -0.000005772 -0.000007657 -0.000013258 0.000001242 -0.000001403 -0.000009975 0.000002890 -0.000008975 -0.000012610 0.000009148 -0.000007104 0.000001872 -0.000001636 0.000005340 0.000002714 0.000008272 -0.000000954 -0.000005080 -0.000000126 0.000010468 -0.000003547 0.000008298 -0.000006619 0.000011988 -0.000000486 -0.000017606 -0.000012028 -0.000017821 0.000002540 -0.000014948 -0.000011637 -0.000004792 0.000000573 -0.000007572 -0.000002273 0.000008941 -0.000000966 -0.000000104 0.000006036 -0.000002672 0.000002343 -0.000004603 0.000006950 -0.000002671 -0.000006138 -0.000000666 -0.000001376 -0.000000614 -0.000001755 0.000001891 0.000003828 -0.000001323 -0.000002342 0.000003981 0.000001866 0.000000790 -0.000001750 0.000001765 0.000002623 0.000001126 -0.000007308 0.000000713 -0.000004726 0.000001974 -0.000001985 -0.000004131 -0.000002656 0.000002444 -0.000002668 -0.000002645 0.000002057 0.000000548 334.2655999999998 AuxInfo=1/0/N:25,26,20,22,21,23,19,27,15,17,16,18,14,24,7,8,5,6,12,13,11,9,10,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,23.3,24.2,27.1/rA:50O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;;s1s2s9;s3s4;s9;s9;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s4;s20s22;s21s23;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000244359 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2655999999998 0 1 AuxInfo=1/0/N:25,26,20,22,21,23,19,27,15,17,16,18,14,24,7,8,5,6,12,13,11,9,10,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,23.3,24.2,27.1/rA:50O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;;s1s2s9;s3s4;s9;s9;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s4;s20s22;s21s23;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11038.inp" -scrdir="/scratch/" chk=000244359-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 000244359 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 16 14 14 14 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000051 0.091501 0.024464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.147323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2281.1001341606 316 740 316 95 95 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 50 50 50 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 0 334.2655999999998 AuxInfo=1/0/N:25,26,20,22,21,23,19,27,15,17,16,18,14,24,7,8,5,6,12,13,11,9,10,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,23.3,24.2,27.1/rA:50O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;;s1s2s9;s3s4;s9;s9;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s4;s20s22;s21s23;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323653 0.000000 4.969078 2.861084 0.000000 7.184765 4.945557 2.359916 0.000000 2.773828 1.480813 2.473748 4.821433 0.000000 3.707799 1.490149 2.477168 3.997047 2.530196 0.000000 4.073167 2.489643 1.477926 3.732988 1.538123 2.916372 0.000000 4.784333 2.481187 1.474166 2.785353 2.691018 1.540029 2.520613 0.000000 2.471387 2.501341 5.129913 6.829835 3.874395 2.930502 4.888238 4.440918 0.000000 1.272301 1.389867 4.218120 6.266687 2.469642 2.549363 3.655455 3.811887 1.549912 0.000000 6.263566 4.184329 1.392293 1.376069 3.793466 3.614562 2.500054 2.500211 6.309348 5.503958 0.000000 2.911667 3.737302 6.325567 8.029897 4.952945 4.314696 5.903387 5.826277 1.534429 2.548315 7.432968 0.000000 3.283457 3.290747 5.855616 7.450745 4.593109 3.493505 5.774718 4.862281 1.541551 2.530893 7.089448 2.563705 0.000000 6.861404 5.062555 2.466924 2.451683 4.424225 4.780143 2.907874 3.823942 7.221648 6.287148 1.434092 8.181239 8.162551 0.000000 4.029180 4.512846 6.721479 8.171083 5.736784 4.844945 6.399402 6.333776 2.547760 3.564191 7.641629 1.417034 3.678759 8.303287 0.000000 4.664854 4.301859 6.506818 7.734043 5.680170 4.040235 6.700657 5.335632 2.553840 3.780916 7.614298 3.382481 1.418575 8.798836 4.138106 0.000000 3.042510 4.585259 7.336001 9.215493 5.597436 5.415683 6.722664 6.874990 2.579994 3.221874 8.522709 1.417167 3.136353 9.208973 2.440343 4.077653 0.000000 3.257622 3.729873 6.350954 8.132913 4.716513 4.232359 6.107614 5.389941 2.589479 2.942445 7.680520 3.434915 1.418562 8.723940 4.752259 2.442019 3.488176 0.000000 8.234800 6.396032 3.728463 2.826300 5.823736 5.961758 4.312866 4.941069 8.458677 7.619767 2.441988 9.391720 9.399744 1.405710 9.391635 9.931079 10.477371 10.028237 0.000000 4.974974 5.803820 7.992898 9.441247 6.923208 6.232801 7.563173 7.702993 3.857894 4.768021 8.866867 2.462264 4.866776 9.409303 1.413915 5.281467 2.826636 5.802462 10.460900 0.000000 5.698121 5.401014 7.502600 8.636145 6.668699 5.106014 7.760864 6.215789 3.862531 4.933961 8.615700 4.626697 2.461474 9.870160 5.437335 1.412245 5.063609 2.825379 10.990496 6.468032 0.000000 4.208618 5.855173 8.512370 10.355473 6.803117 6.681909 7.834301 8.149947 3.873186 4.511620 9.633309 2.454288 4.465174 10.214302 2.815126 5.229897 1.411413 4.815760 11.442955 2.443011 6.153227 0.000000 4.615210 4.955124 7.365853 8.993372 5.867325 5.257020 7.253107 6.260112 3.884079 4.322808 8.672561 4.664021 2.457558 9.801962 5.917634 2.817697 4.601139 1.413099 11.077013 6.899937 2.442836 5.804948 0.000000 8.453170 6.253155 3.604060 1.360098 6.076186 5.310074 4.850146 4.144657 8.082332 7.552780 2.351094 9.215258 8.747995 2.773221 9.233135 8.967379 10.435917 9.475652 2.417726 10.447972 9.866644 11.522130 10.329229 0.000000 5.052074 6.379977 8.810227 10.463745 7.394747 7.036310 8.215373 8.519354 4.379443 5.157963 9.794416 2.845307 5.189265 10.311950 2.446949 5.749232 2.453227 5.831593 11.442088 1.412909 6.784509 1.414812 6.854435 11.534562 0.000000 5.682389 5.679386 7.894881 9.231042 6.753878 5.638466 8.010359 6.638020 4.387983 5.157018 9.107388 5.159536 2.847162 10.337323 6.211801 2.448574 5.287673 2.453115 11.530528 7.195343 1.414302 6.409991 1.413652 10.516695 7.284466 0.000000 8.976621 6.932502 4.195334 2.446399 6.558438 6.207407 5.145661 5.093014 8.866622 8.204584 2.803793 9.886786 9.684896 2.446353 9.842096 10.027911 11.066982 10.390569 1.417476 10.968799 11.009141 12.077535 11.339083 1.411659 12.039464 11.633332 0.000000 2.278669 2.091557 3.428099 5.784416 1.102101 3.428011 2.183922 3.779467 4.035804 2.497674 4.650154 4.839894 4.858074 5.041566 5.670710 6.098216 5.259859 4.845933 6.442882 6.710063 7.107952 6.361157 6.065667 6.983187 7.016642 7.098435 7.326645 0.000000 3.314066 2.134089 2.813315 5.030068 1.108028 2.937299 2.185271 2.783252 4.418060 3.077775 4.124777 5.624575 4.797290 4.855636 6.548769 5.846297 6.168155 4.670363 6.219488 7.768566 6.640537 7.445406 5.630147 6.304399 8.166652 6.550358 6.869497 1.780788 0.000000 4.016268 2.141792 3.425789 4.672335 3.311161 1.106755 3.933867 2.172250 2.775591 2.817056 4.515813 4.267974 2.858742 5.774753 4.905576 3.165809 5.330569 3.627567 6.902855 6.317385 4.103708 6.648610 4.466801 5.972657 7.074754 4.675296 7.009311 4.159081 3.474562 0.000000 4.129804 2.142545 2.771345 3.922513 3.215208 1.108292 3.273542 2.168020 3.016935 2.940876 3.617758 4.170460 3.864259 4.689016 4.371455 4.252011 5.436313 4.858815 5.759027 5.727997 5.455920 6.573107 5.939243 5.112165 6.703197 6.200132 5.960467 3.988853 3.851028 1.796363 0.000000 4.736043 3.433578 2.139353 4.110041 2.164817 3.932759 1.110162 3.297303 5.870709 4.529839 2.817319 6.858020 6.688112 2.860111 7.406122 7.665885 7.562772 6.860942 4.206332 8.521400 8.658177 8.653599 7.952369 5.082199 9.094722 8.791011 5.183277 2.550640 2.452757 4.888310 4.362853 0.000000 4.101014 2.812982 2.135126 4.085156 2.177184 3.301399 1.110627 3.227142 4.887402 3.738755 2.815727 5.668295 6.013100 2.894487 5.966716 6.948327 6.520682 6.490036 4.233018 7.022002 8.131599 7.494353 7.742129 5.064382 7.724252 8.487989 5.187115 2.459796 3.093520 4.388515 3.320674 1.790455 0.000000 5.757719 3.438327 2.084840 2.239868 3.779284 2.185759 3.417117 1.101597 5.063820 4.690797 2.532222 6.437520 5.408732 3.961294 6.797208 5.619909 7.589480 6.070007 4.831038 8.173583 6.437100 8.840013 6.831396 3.523543 9.103863 7.003592 4.676824 4.858179 3.862061 2.556274 2.459732 4.142957 4.000034 0.000000 4.918961 2.805477 2.136097 3.428420 2.774537 2.184556 2.922950 1.108755 4.806224 4.075580 3.174951 6.269846 4.949094 4.438771 6.969911 5.462378 7.173336 5.205075 5.558897 8.348547 6.145963 8.514955 5.915648 4.749214 9.041699 6.356549 5.709188 3.854603 2.414668 2.464844 3.087023 3.451304 3.854534 1.784039 0.000000 3.306205 2.593883 4.751583 6.161084 4.054924 2.487148 4.772291 4.018514 1.105120 2.173427 5.785798 2.129446 2.146279 6.753529 2.550600 2.628604 3.440441 3.419490 7.894741 3.962373 4.024515 4.581373 4.578667 7.353391 4.795071 4.825655 8.183250 4.422919 4.670556 2.362817 2.247195 5.839055 4.713759 4.451823 4.577947 0.000000 6.442188 4.938481 2.741628 3.440735 4.103892 4.981530 2.581737 4.210516 7.138451 6.054583 2.208417 7.988598 8.166416 1.092794 8.154615 8.954525 8.902517 8.641203 2.170841 9.185107 10.067842 9.851778 9.788775 3.865930 9.987198 10.454201 3.437901 4.507298 4.616076 6.039533 4.942585 2.323516 2.392399 4.593721 4.763041 6.803347 0.000000 4.468409 4.387826 6.233020 7.436276 5.657590 4.419913 6.106745 5.846491 2.736315 3.745950 7.020244 2.178908 3.919867 7.709723 1.097992 4.179896 3.436099 5.165619 8.707875 2.176784 5.538785 3.913110 6.315322 8.428097 3.439399 6.478204 9.058489 5.764009 6.504980 4.532038 3.744976 7.165333 5.645977 6.170110 6.601606 2.273983 7.672697 0.000000 5.125545 4.529946 6.490786 7.488439 5.984788 4.037013 6.805723 5.358166 2.738477 4.113784 7.464711 3.421710 2.179129 8.638581 3.798784 1.097447 4.372681 3.436998 9.682322 4.946177 2.176092 5.395930 3.915098 8.641078 5.644234 3.440997 9.703276 6.459596 6.288915 3.243864 3.969469 7.839907 6.938988 5.489338 5.679007 2.399585 8.863371 3.610379 0.000000 2.744133 4.519753 7.363728 9.361181 5.402441 5.475414 6.694700 6.850620 2.791773 3.145661 8.638580 2.177681 2.971159 9.361346 3.433278 4.080628 1.093396 2.861941 10.685682 3.919976 4.876893 2.173481 3.912812 10.637122 3.441490 4.811313 11.297041 5.020280 5.805552 5.322067 5.711875 7.448788 6.644382 7.641650 6.981424 3.830807 9.029095 4.342246 4.630513 0.000000 2.536953 3.503980 6.197440 8.192716 4.230803 4.362012 5.716551 5.440283 2.797588 2.621346 7.571972 3.520739 2.178324 8.490916 4.920198 3.435962 3.357416 1.096136 9.847290 5.903228 3.921506 4.674078 2.179630 9.544511 5.805053 3.445395 10.347550 4.156547 4.175474 4.001302 5.050228 6.365178 6.090084 6.270812 5.215908 3.775017 8.281169 5.427788 4.343343 2.542958 0.000000 8.848792 7.178266 4.626255 3.922090 6.503418 6.883623 4.966322 5.928098 9.242714 8.340879 3.438768 10.080248 10.262181 2.166859 10.036167 10.858436 11.117653 10.868660 1.095803 11.022503 11.955693 12.012942 11.963744 3.421385 11.975461 12.477483 2.186316 6.990130 6.936491 7.868614 6.657113 4.718057 4.758702 5.892760 6.526507 8.718320 2.494431 9.381346 10.610853 11.343221 10.618498 0.000000 5.918674 6.544660 8.484999 9.743904 7.655289 6.838146 8.128970 8.259509 4.725914 5.637596 9.226675 3.451900 5.771748 9.704250 2.178617 6.042482 3.922594 6.802150 10.652347 1.095976 7.236131 3.439027 7.881730 10.649713 2.180347 8.078305 11.119111 7.483753 8.557395 6.970457 6.188304 9.100127 7.494769 8.635252 8.998446 4.631203 9.515901 2.502990 5.548107 5.015939 6.946930 11.173878 0.000000 6.724427 6.273460 8.169009 9.060938 7.573749 5.787869 8.566224 6.827842 4.729767 5.890359 9.186183 5.421262 3.451185 10.484304 6.042601 2.176553 5.927152 3.921291 11.526455 7.016820 1.095924 6.914454 3.438014 10.223406 7.411706 2.180455 11.426229 8.079577 7.551294 4.747681 6.033800 9.489017 8.926171 6.890502 6.796644 4.711784 10.767919 6.038368 2.502183 5.840394 5.017418 12.521064 7.677538 0.000000 4.746505 6.628519 9.343474 11.278736 7.463811 7.558534 8.575779 8.993777 4.751514 5.251595 10.507675 3.444039 5.166460 11.059776 3.911072 5.966951 2.173457 5.261115 12.320186 3.436788 6.735222 1.095957 6.118350 12.468814 2.178991 6.806072 13.005899 6.922335 8.033086 7.502591 7.538965 9.321398 8.270125 9.737076 9.275533 5.558160 10.637784 5.009056 6.253948 2.497975 5.017108 12.863982 4.346308 7.515705 0.000000 5.035933 5.581073 7.944813 9.659523 6.284572 6.023952 7.734705 6.899581 4.762154 4.964037 9.281152 5.479330 3.446963 10.370268 6.799697 3.913673 5.215034 2.174778 11.673240 7.715763 3.437402 6.357888 1.095986 11.006385 7.527065 2.178689 11.986753 6.392307 5.913313 5.298912 6.798006 8.318121 8.287971 7.535650 6.422572 5.540125 10.300531 7.270338 5.011075 4.364465 2.504343 12.535199 8.737105 4.346062 6.511755 0.000000 9.204875 6.941274 4.440195 2.080587 6.900256 5.838478 5.784755 4.697115 8.608336 8.223495 3.319735 9.775870 9.159237 3.869234 9.761604 9.219451 11.040086 9.928773 3.425899 10.994276 10.030462 12.141360 10.684551 1.096813 12.127520 10.737828 2.186339 7.862429 7.066664 6.346227 5.620818 6.069995 6.041317 3.875913 5.244974 7.813414 4.961713 8.903760 8.839443 11.253335 10.101076 4.350973 11.163727 10.277736 13.111971 11.390191 0.000000 6.033806 7.438279 9.820573 11.453154 8.403712 8.107899 9.187000 9.580851 5.475396 6.218660 10.767821 3.941274 6.251517 11.218961 3.441851 6.759484 3.446155 6.845968 12.318036 2.180808 7.734299 2.183036 7.810252 12.487512 1.095970 8.218709 12.941799 7.968642 9.193509 8.163291 7.737870 10.039607 8.637656 10.157621 10.120634 5.867486 10.859651 4.346056 6.628425 4.345962 6.797760 12.801391 2.515209 8.311296 2.513194 8.438528 13.087140 0.000000 6.699616 6.694986 8.800310 10.048398 7.705292 6.607155 8.963751 7.499843 5.483657 6.219691 9.992478 6.217364 3.942914 11.254785 7.249036 3.442464 6.265061 3.446465 12.427580 8.179337 2.181825 7.317337 2.182191 11.315676 8.212084 1.095752 12.475990 8.063240 7.408360 5.607982 7.198179 9.702121 9.496315 7.809972 7.131202 5.899022 11.402172 7.518438 4.346627 5.742496 4.350938 13.394119 9.048392 2.514676 7.628325 2.513628 11.476973 9.100446 0.000000 10.052287 8.013267 5.287359 3.424817 7.648338 7.252549 6.222751 6.143896 9.895440 9.274223 3.896438 10.888181 10.716197 3.447519 10.775566 11.005004 12.090938 11.451560 2.199443 11.869006 11.973502 13.072638 12.383898 2.183510 12.977252 12.634338 1.093310 8.401359 7.952253 8.024211 6.958795 6.217663 6.222598 5.653742 6.743900 9.173748 4.356554 9.952120 10.633634 12.351469 11.429471 2.547335 11.956512 12.341885 14.015312 13.042675 2.532298 13.855671 13.460892 0.000000 C23H23N3O 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 0 334.2655999999998 AuxInfo=1/0/N:25,26,20,22,21,23,19,27,15,17,16,18,14,24,7,8,5,6,12,13,11,9,10,4,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,23.3,24.2,27.1/rA:50O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;;s1s2s9;s3s4;s9;s9;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18;s4;s20s22;s21s23;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3076530 0.0919169 0.0812468 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= 21736 NPrTT= 111321 LenC2= 17765 LenP2D= 54391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.98D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 299 299 300 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1127.82157010567 -1127.75547302998 0.066097075695 -1128.05260797489 -0.297134944916 -1128.06971207778 -0.017104102886 -1128.20959783050 -0.139885752722 -1128.21734240327 -0.007744572769 -1128.21886813367 -0.001525730398 -1128.21926949111 -0.000401357442 -1128.21928039972 -0.000010908615 -1128.21981403845 -0.000533638729 -1128.21982444293 -0.000010404482 -1128.21982004415 0.000004398780 -1128.21982527671 -0.000005232552 -1128.21982544530 -0.000000168591 -1128.21982545126 -0.000000005959 -1128.21982545218 -0.000000000920 -1128.21982545225 -0.000000000077 -1128.21982545230 -0.000000000047 -1128.21982545 18 1.122450567894e+03 -7.185595382419e+03 2.653824854913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523276 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= 690000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.93D+02 1.10D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.36D+02 1.53D+00. 150 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 4.34D-01 4.60D-02. 150 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.20D-04 7.27D-04. 104 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 3.21D-08 2.10D-05. 7 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 5.13D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.55D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 714 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.130 -11.301 257.597 -34.515 -4.958 227.062 499.538 -28.644 463.788 -105.912 -20.837 489.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9121.100S 2018-01-24T17:09:57.000+01:00 -18.73005 -14.03737 -14.02817 -13.98986 -9.99792 -9.97537 -9.94808 -9.94771 -9.94287 -9.93847 -9.93356 -9.92556 -9.92262 -9.92003 -9.91191 -9.90970 -9.90944 -9.90844 -9.90814 -9.90783 -9.90387 -9.90246 -9.90067 -9.89993 -9.89885 -9.89719 -9.89363 -0.94615 -0.89931 -0.86248 -0.83161 -0.78592 -0.76901 -0.72971 -0.72563 -0.71463 -0.70265 -0.67635 -0.67117 -0.66567 -0.65603 -0.62976 -0.61375 -0.57714 -0.56374 -0.55201 -0.54300 -0.53923 -0.53508 -0.51606 -0.50492 -0.47598 -0.47008 -0.46544 -0.45988 -0.44767 -0.44024 -0.43371 -0.41969 -0.41262 -0.40508 -0.40223 -0.39391 -0.39241 -0.39009 -0.38793 -0.37528 -0.37201 -0.37033 -0.36556 -0.36398 -0.35655 -0.35116 -0.34677 -0.34500 -0.34002 -0.32964 -0.32395 -0.32256 -0.31969 -0.31116 -0.30583 -0.29979 -0.29403 -0.28693 -0.26530 -0.25014 -0.22886 -0.22853 -0.21981 -0.21135 -0.20776 -0.20444 -0.19844 -0.17728 -0.05422 -0.04543 -0.04381 -0.03269 -0.02828 -0.02705 -0.01611 0.05532 0.07080 0.08050 0.08467 0.09205 0.09214 0.09456 0.09738 0.10324 0.10620 0.10646 0.11924 0.12242 0.12579 0.12868 0.13151 0.13311 0.13599 0.13897 0.14163 0.14386 0.14621 0.14873 0.15404 0.15692 0.16258 0.16733 0.17020 0.17807 0.18520 0.19489 0.19703 0.20416 0.20883 0.21183 0.21421 0.22087 0.22387 0.22659 0.23466 0.23827 0.24096 0.24246 0.25087 0.25870 0.26702 0.27052 0.27265 0.27961 0.28020 0.28701 0.28929 0.29359 0.29640 0.30379 0.31052 0.31293 0.32218 0.32643 0.32917 0.33224 0.33680 0.34183 0.34616 0.34771 0.35351 0.35826 0.36068 0.36228 0.36713 0.36843 0.37333 0.37546 0.38099 0.38586 0.38847 0.39179 0.39635 0.39801 0.39936 0.40640 0.41066 0.41287 0.41441 0.41915 0.42380 0.42960 0.43011 0.44535 0.44740 0.44928 0.46029 0.46392 0.47292 0.47515 0.48030 0.48776 0.49553 0.50158 0.50765 0.51585 0.52390 0.52942 0.54629 0.55142 0.55468 0.56218 0.57678 0.59098 0.59322 0.59918 0.61829 0.61993 0.62720 0.63102 0.63318 0.64005 0.64795 0.66253 0.66980 0.67864 0.68437 0.69533 0.70739 0.71556 0.72686 0.73545 0.74211 0.75402 0.76990 0.79397 0.80787 0.82214 0.84701 0.85959 0.87202 0.89053 0.89290 0.89519 0.90972 0.91578 0.91599 0.92655 0.92931 0.93828 0.94451 0.95303 0.96069 0.97481 0.98565 0.99513 1.00739 1.01201 1.03768 1.04117 1.05092 1.06224 1.06834 1.08387 1.10307 1.11024 1.12189 1.14009 1.14824 1.16951 1.17673 1.18782 1.19447 1.20403 1.22452 1.23069 1.25524 1.26113 1.30160 1.30571 1.33472 1.34699 1.36812 1.39729 1.40678 1.45025 1.49018 1.51928 1.53120 1.56597 1.62847 1.75732 22.28591 22.31834 22.38753 22.48289 22.49815 22.51713 22.54824 22.55092 22.55842 22.56333 22.56747 22.58521 22.61087 22.63142 22.64476 22.64607 22.67267 22.69110 22.69875 22.73284 22.73675 22.77449 22.79870 31.51849 31.52837 31.57982 41.59097 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 50 O N N N C 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 -0.284417 -0.136908 -0.147019 -0.111690 -0.433038 -0.359742 -0.372040 -0.456250 -0.508293 0.208189 0.241381 0.513184 0.481949 -0.307365 -0.460325 -0.427559 -0.328006 -0.385964 -0.188310 -0.229796 -0.226122 -0.241465 -0.240067 -0.348203 -0.244412 -0.244728 -0.212279 0.284361 0.230408 0.249475 0.230771 0.223322 0.231447 0.296769 0.222643 0.221564 0.243667 0.220093 0.231078 0.246371 0.271475 0.231316 0.222573 0.225875 0.222720 0.226713 0.233003 0.225622 0.229246 0.228782 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 27 O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.284417 -0.136908 -0.147019 -0.111690 0.081731 0.120504 0.082729 0.063162 -0.286729 0.208189 0.241381 0.513184 0.481949 -0.063698 -0.240232 -0.196480 -0.081635 -0.114489 0.043005 -0.007222 -0.000247 -0.018746 -0.013354 -0.115200 -0.018790 -0.015481 0.016503 0.00000 7.30170414e-01 2.79846672e-01 -3.23062075e-01 3.22129738e+02 -1.13005573e+01 2.57597208e+02 -3.45147087e+01 -4.95807771e+00 2.27061685e+02 -2.6659 -0.0008 -0.0006 0.0001 2.9807 5.6863 15.8843 22.5970 30.2928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1552 22.5085 30.1961 37.1555 38.1525 55.7047 63.1196 81.4282 91.4170 143.2980 145.3706 173.1516 179.9900 202.0380 216.4203 231.3389 249.5338 280.9198 303.4281 329.7014 334.9295 370.6806 403.5069 406.4185 415.0431 466.3337 474.0906 484.0314 498.3310 506.1779 521.7678 555.3427 595.9227 614.6999 617.1777 619.9095 625.0840 655.1569 694.1841 699.2590 708.5808 728.2725 732.6225 747.4357 755.9201 769.8201 815.1682 835.4917 841.0831 847.9483 859.2800 862.0631 868.5230 911.7825 923.5813 931.6955 943.5897 945.1129 953.1653 965.5679 976.6532 979.9267 983.7308 989.1534 990.6059 991.7333 1001.5272 1015.7934 1028.5545 1028.9985 1042.2061 1052.4383 1078.6474 1079.7927 1088.3506 1089.9315 1098.5793 1162.6101 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