Gaussian 09 GINC-KIMIK2070 CBGUSER 000191794 EM64L-G09RevD.01 19-Oct-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 382.12289999999973 0 1 AuxInfo=1/0/N:16,24,13,17,19,21,11,12,10,15,25,14,9,7,18,6,22,23,20,8,1,5,4,3,2/CRV:5.3,6.3,12.3,15.3,17.3,18.3,19.3,23.1/rA:51BrOOO1NCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s8;s9s10;s6;s7;s9;s2s12;s8;s13;s14s17;s14;s5s18;s19;s3s20s21;s4s5;s3;s1s23;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s21;s5;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4255.inp" -scrdir="/scratch/" chk=000191794.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191794 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R54 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 21 21 23 24 24 24 25 25 25 8 15 22 24 23 20 23 46 7 8 12 26 9 13 27 10 16 11 14 28 11 29 30 31 32 15 33 34 17 35 36 18 19 37 38 39 40 41 18 42 43 20 21 44 22 22 45 25 47 48 49 50 51 1.9416 1.4602 1.4633 1.3824 1.4482 1.2165 1.445 1.3974 1.0289 1.5288 1.5572 1.5336 1.1249 1.5605 1.5319 1.117 1.5312 1.5314 1.5513 1.5173 1.1228 1.5394 1.107 1.1042 1.109 1.1086 1.5461 1.1004 1.1013 1.5297 1.1092 1.107 1.417 1.3984 1.0991 1.1 1.0935 1.0941 1.0978 1.5007 1.1189 1.1118 1.4089 1.3983 1.0943 1.4221 1.3915 1.0844 1.5179 1.0976 1.0938 1.0941 1.109 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 8 22 20 20 23 7 7 7 8 8 12 6 6 6 9 9 13 2 2 2 6 6 10 7 7 7 11 11 14 8 8 8 11 11 29 9 9 9 10 10 31 6 6 6 15 15 33 7 7 7 17 17 35 9 9 18 2 2 2 12 12 37 8 8 8 39 39 40 13 13 13 18 18 42 14 14 17 14 14 21 5 5 18 19 19 22 3 3 20 4 4 5 3 3 3 47 47 48 1 1 1 23 23 50 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 24 23 46 46 8 12 26 12 26 26 9 13 27 13 27 27 6 10 16 10 16 16 11 14 28 14 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 17 35 36 35 36 36 18 19 19 12 37 38 37 38 38 39 40 41 40 41 41 18 42 43 42 43 43 17 20 20 21 44 44 18 22 22 22 45 45 20 21 21 5 25 25 47 48 49 48 49 49 23 50 51 50 51 51 107.4813 117.5017 121.5245 112.3714 120.4473 109.8233 122.6754 107.2957 102.4118 107.482 106.2992 107.6083 113.5572 109.5083 109.6973 108.4159 107.9491 101.7714 111.1795 106.602 108.2329 116.472 112.0975 110.8464 112.1416 107.2092 112.9983 107.1092 106.1208 108.189 110.052 111.1609 110.9772 110.753 105.7237 114.9554 108.2286 109.747 109.0014 109.0601 105.4139 101.7973 112.1522 112.307 112.1442 111.987 106.5827 113.1052 109.1084 109.8721 109.3165 109.4279 105.7447 121.2516 119.1841 119.5388 108.1036 106.381 104.1808 113.3031 113.499 110.6686 112.4798 111.8222 109.5369 107.9842 107.968 106.8195 115.1142 108.1352 110.1304 108.9046 108.6073 105.5114 122.2954 118.9896 118.7066 122.2 119.4773 118.3208 122.8656 117.2727 119.7873 118.2439 119.9481 121.8078 112.9891 125.8129 121.1923 124.5236 121.3977 113.9294 101.7483 110.3418 110.1945 111.1393 111.0008 111.9698 110.0053 108.8727 109.2318 110.1231 111.3363 107.1986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 15 15 15 8 8 8 24 24 22 22 22 23 23 46 46 20 20 46 46 8 8 8 12 12 12 26 26 26 7 7 7 12 12 12 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 13 13 13 27 27 27 6 6 6 9 9 9 27 27 27 2 2 2 6 6 6 16 16 16 2 2 2 6 6 6 10 10 10 7 7 7 14 14 14 28 28 28 7 7 11 11 28 28 8 8 8 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 9 9 19 19 9 9 18 18 13 13 42 42 43 43 14 14 17 17 14 14 44 44 5 5 18 18 19 19 45 45 4 4 4 5 5 5 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 8 8 8 15 15 15 22 22 24 24 24 20 20 20 20 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 6 10 16 12 37 38 20 21 47 48 49 18 22 18 22 4 25 4 25 9 13 27 9 13 27 9 13 27 2 10 16 2 10 16 2 10 16 15 33 34 15 33 34 15 33 34 11 14 28 11 14 28 11 14 28 17 35 36 17 35 36 17 35 36 11 29 30 11 29 30 11 29 30 39 40 41 39 40 41 39 40 41 10 31 32 10 31 32 10 31 32 18 19 18 19 18 19 9 31 32 9 31 32 9 31 32 2 37 38 2 37 38 2 37 38 18 42 43 18 42 43 18 42 43 17 20 17 20 21 44 21 44 14 20 14 20 14 20 5 22 5 22 22 45 22 45 3 21 3 21 3 20 3 20 1 50 51 1 50 51 -35.2156 -150.2712 87.2827 14.0215 -107.9778 135.0385 -178.3511 0.7842 179.4627 61.4312 -62.7286 70.2872 -112.8597 -136.1621 40.691 -12.3223 172.0809 -163.7825 20.6206 63.4488 -174.9405 -54.2012 -176.3766 -54.7658 65.9734 -53.0833 68.5274 -170.7333 175.0256 -67.7673 59.5697 43.1932 160.4003 -72.2627 -68.5594 48.6477 175.9847 -157.5767 82.3707 -37.6359 -33.9571 -154.0097 85.9837 78.6759 -41.3767 -161.3833 -54.1063 73.2163 -170.6895 -178.0924 -50.7699 65.3243 64.2495 -168.4279 -52.3337 -62.055 176.0466 60.5424 58.3832 -63.5152 -179.0194 176.332 54.4337 -61.0706 170.5315 49.1275 -67.6567 59.5548 -61.8492 -178.6334 -70.2577 168.3383 51.5541 168.9886 -69.3007 48.9169 -78.2878 43.4229 161.6405 47.1217 168.8325 -72.95 51.3282 -70.7688 174.6779 -75.5233 162.3798 47.8264 167.973 45.8761 -68.6773 22.9184 -158.9279 149.0807 -32.7655 -93.8316 84.3222 -53.6169 68.0616 -177.3317 67.2136 -171.1078 -56.5012 -175.6793 -54.0008 60.6059 13.5365 131.1743 -101.4998 133.5947 -108.7675 18.5584 -106.6293 11.0085 138.3343 -36.1494 -158.1582 87.0214 85.6322 -36.3766 -151.197 -158.9936 78.9976 -35.8228 -0.2531 -179.1821 -178.4005 2.6706 179.8492 0.3647 -1.9649 178.5506 6.5199 -174.5483 128.113 -52.9551 -117.4577 61.4742 175.0373 -1.7398 -3.9305 179.2924 0.2541 -179.9073 179.7443 -0.4171 2.2681 -176.9121 179.2227 0.0424 -178.3537 0.7156 1.8108 -179.1198 -145.5553 -25.5543 93.2097 30.1949 150.196 -91.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 20301 NPrTT= 101613 LenC2= 17954 LenP2D= 55941. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 303 RedAO= T EigKep= 2.47D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00220 0.00389 0.00462 0.00538 0.00646 0.00910 0.00969 0.01048 0.01192 0.01302 0.01507 0.01604 0.01665 0.01726 0.01846 0.01905 0.02005 0.02109 0.02118 0.02160 0.02185 0.02680 0.02758 0.03096 0.03203 0.03483 0.03904 0.04016 0.04215 0.04255 0.04359 0.04443 0.04708 0.04721 0.04886 0.05192 0.05254 0.05304 0.05455 0.05561 0.05712 0.05737 0.05831 0.05969 0.06371 0.06536 0.06566 0.06922 0.06971 0.07437 0.07676 0.07830 0.08286 0.08326 0.08507 0.08651 0.08901 0.09658 0.09964 0.10615 0.11072 0.11321 0.11483 0.11998 0.13466 0.13858 0.14246 0.15176 0.15925 0.15981 0.15999 0.16000 0.16002 0.16029 0.16037 0.16102 0.16143 0.16611 0.17289 0.17722 0.18996 0.20040 0.21355 0.21899 0.22608 0.22902 0.23504 0.23901 0.24678 0.24760 0.25056 0.25400 0.25537 0.26783 0.27233 0.27307 0.27738 0.28039 0.28060 0.28736 0.29052 0.29294 0.29854 0.31105 0.31144 0.31274 0.31566 0.31864 0.32010 0.32386 0.32631 0.32694 0.32862 0.32910 0.32940 0.33009 0.33131 0.33281 0.33572 0.33638 0.33679 0.33751 0.33911 0.33949 0.34185 0.34277 0.34342 0.34367 0.34467 0.34740 0.35139 0.35308 0.35458 0.37938 0.38674 0.39456 0.40300 0.42371 0.42931 0.44295 0.45144 0.45477 0.46289 0.48321 0.56565 0.89298 RFO step: Lambda=-9.71412420D-08. 1 2 0.00078030 0.00000065 0.00000053 0.00000013 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 R54 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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 3.85641 2.82396 2.83084 2.65848 2.76842 2.40256 2.72002 2.59468 1.94326 2.91136 2.93149 2.91990 2.09742 2.96004 2.91113 2.09689 2.90396 2.92459 2.95301 2.92182 2.10196 2.94121 2.09044 2.09104 2.09271 2.08725 2.95492 2.08524 2.08987 2.91307 2.09461 2.09149 2.70856 2.67233 2.09237 2.08709 2.08696 2.08628 2.08672 2.87951 2.08418 2.09853 2.68686 2.66401 2.06703 2.69284 2.65848 2.06632 2.89767 2.07803 2.09197 2.09132 2.08001 2.07824 1.85081 2.05068 2.22494 2.00117 2.01449 1.96298 2.12921 1.87886 1.78752 1.82631 1.85479 1.88260 1.99043 1.90522 1.91192 1.88279 1.88822 1.76933 1.94238 1.87961 1.89309 2.01761 1.95384 1.92430 1.95033 1.86224 1.99629 1.86068 1.86163 1.90248 1.89830 1.93891 1.93038 1.91659 1.87722 1.99803 1.87369 1.93658 1.90150 1.90997 1.83642 1.77601 1.96626 1.94520 1.94985 1.94505 1.88177 1.96321 1.89573 1.92745 1.90515 1.90686 1.86258 2.12240 2.09093 2.06948 1.87656 1.90589 1.85721 1.95711 1.96254 1.90108 1.97230 1.94863 1.89255 1.88054 1.88738 1.87941 1.98630 1.89720 1.92140 1.91129 1.88632 1.85698 2.12294 2.07524 2.08342 2.14108 2.08842 2.05357 2.16321 2.00499 2.11302 2.07269 2.09307 2.11742 2.00553 2.18384 2.09379 2.20284 2.01317 2.06704 1.83455 1.94158 1.93689 1.91766 1.91607 1.91567 2.05397 1.83520 1.83766 1.91100 1.90251 1.91975 -0.65543 -2.66536 1.47022 0.26474 -1.86265 2.37112 -3.13578 -0.00214 3.13302 1.05840 -1.07988 1.03101 -2.17748 -2.43694 0.63775 -0.12462 3.03541 -2.93774 0.22229 1.07087 -3.08447 -0.97052 -3.07963 -0.95179 1.16216 -0.93185 1.19599 -2.97325 3.11972 -1.11731 1.09314 0.80363 2.84979 -1.22294 -1.12906 0.91709 3.12755 -2.84140 1.35146 -0.76652 -0.62832 -2.71865 1.44655 1.28287 -0.80746 -2.92544 -0.93918 1.30147 -2.95313 -3.11486 -0.87421 1.15438 1.11672 -2.92581 -0.89722 -1.03126 3.14107 1.10413 1.08035 -1.03050 -3.06744 3.12856 1.01770 -1.01923 2.93209 0.82602 -1.23689 1.00020 -1.10587 3.11441 -1.24662 2.93049 0.86758 3.12472 -1.03520 1.03258 -1.19526 0.92801 2.99579 0.98415 3.10742 -1.10799 0.92846 -1.18460 3.10071 -1.28683 2.88329 0.88542 2.94338 0.83032 -1.16755 0.40051 -2.77114 2.60231 -0.56934 -1.62845 1.48309 -0.95561 1.14205 3.14127 1.13066 -3.05487 -1.05564 -3.08339 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-0.00001 -0.00006 -0.00016 0.00006 0.00011 -0.00005 0.00001 0.00015 -0.00007 -0.00005 0.00001 -0.00015 -0.00003 -0.00010 0.00013 -0.00007 0.00018 -0.00002 -0.00006 -0.00008 0.00001 0.00009 0.00007 0.00004 -0.00003 0.00002 -0.00005 0.00010 -0.00007 -0.00011 0.00013 0.00000 0.00003 0.00001 -0.00005 0.00002 -0.00015 0.00005 0.00006 0.00008 -0.00005 -0.00005 0.00004 0.00000 0.00012 -0.00004 -0.00007 -0.00001 0.00008 -0.00007 -0.00003 0.00011 0.00005 -0.00018 0.00013 -0.00006 0.00018 -0.00007 0.00008 -0.00010 -0.00005 -0.00005 0.00003 -0.00004 -0.00003 0.00004 0.00010 -0.00009 0.00000 0.00006 -0.00005 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00003 0.00006 0.00000 -0.00006 0.00006 0.00001 -0.00007 0.00003 -0.00023 0.00019 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00003 0.00003 -0.00023 -0.00009 0.00009 0.00018 0.00000 -0.00079 -0.00085 -0.00099 0.00076 0.00093 0.00091 -0.00068 -0.00075 0.00062 0.00066 0.00063 0.00140 0.00141 0.00103 0.00103 -0.00043 -0.00018 -0.00005 0.00020 -0.00019 -0.00031 -0.00018 -0.00036 -0.00048 -0.00035 -0.00027 -0.00039 -0.00026 0.00043 0.00037 0.00067 0.00051 0.00046 0.00076 0.00043 0.00038 0.00068 -0.00002 -0.00002 0.00011 -0.00006 -0.00006 0.00007 -0.00002 -0.00002 0.00011 -0.00021 -0.00027 -0.00026 -0.00015 -0.00021 -0.00020 -0.00009 -0.00015 -0.00014 0.00030 0.00016 0.00022 0.00020 0.00006 0.00012 0.00010 -0.00004 0.00001 -0.00031 -0.00026 -0.00016 -0.00019 -0.00013 -0.00003 -0.00033 -0.00028 -0.00018 0.00051 0.00046 0.00041 0.00023 0.00018 0.00013 0.00050 0.00045 0.00040 0.00038 0.00032 0.00030 0.00047 0.00041 0.00040 0.00032 0.00026 0.00024 -0.00007 -0.00005 -0.00014 -0.00013 0.00002 0.00003 -0.00014 -0.00002 -0.00007 -0.00018 -0.00006 -0.00011 -0.00025 -0.00013 -0.00017 -0.00041 -0.00040 -0.00052 -0.00056 -0.00054 -0.00067 -0.00052 -0.00051 -0.00063 0.00007 0.00003 0.00019 0.00017 0.00013 0.00029 0.00013 0.00010 0.00025 0.00036 0.00015 0.00034 0.00013 0.00005 0.00010 0.00006 0.00011 -0.00036 -0.00014 -0.00037 -0.00015 -0.00041 -0.00019 -0.00025 -0.00026 -0.00046 -0.00047 -0.00013 -0.00004 -0.00018 -0.00009 0.00012 0.00019 0.00013 0.00019 0.00008 0.00000 -0.00001 -0.00009 0.00086 0.00065 0.00082 0.00064 0.00043 0.00060 3.85700 2.82407 2.83081 2.65831 2.76848 2.40263 2.72013 2.59466 1.94324 2.91143 2.93153 2.91992 2.09736 2.96012 2.91112 2.09684 2.90398 2.92452 2.95298 2.92185 2.10195 2.94120 2.09045 2.09106 2.09269 2.08724 2.95495 2.08527 2.08991 2.91306 2.09463 2.09150 2.70858 2.67238 2.09241 2.08708 2.08697 2.08635 2.08674 2.87950 2.08415 2.09856 2.68687 2.66401 2.06703 2.69281 2.65854 2.06635 2.89752 2.07803 2.09199 2.09133 2.07999 2.07825 1.85061 2.05076 2.22459 2.00130 2.01460 1.96307 2.12920 1.87880 1.78736 1.82637 1.85490 1.88256 1.99044 1.90537 1.91184 1.88273 1.88822 1.76918 1.94235 1.87951 1.89322 2.01754 1.95402 1.92428 1.95027 1.86216 1.99630 1.86076 1.86171 1.90252 1.89827 1.93892 1.93033 1.91669 1.87714 1.99792 1.87383 1.93658 1.90153 1.90998 1.83637 1.77603 1.96611 1.94525 1.94990 1.94513 1.88172 1.96316 1.89577 1.92745 1.90526 1.90682 1.86251 2.12238 2.09101 2.06941 1.87653 1.90600 1.85725 1.95693 1.96267 1.90102 1.97248 1.94856 1.89263 1.88044 1.88733 1.87937 1.98633 1.89716 1.92136 1.91133 1.88642 1.85689 2.12294 2.07530 2.08337 2.14108 2.08842 2.05357 2.16314 2.00503 2.11305 2.07275 2.09307 2.11736 2.00559 2.18385 2.09372 2.20287 2.01294 2.06724 1.83457 1.94157 1.93688 1.91762 1.91606 1.91570 2.05400 1.83497 1.83757 1.91109 1.90269 1.91975 -0.65622 -2.66621 1.46923 0.26550 -1.86172 2.37203 -3.13645 -0.00290 3.13365 1.05906 -1.07925 1.03242 -2.17607 -2.43591 0.63879 -0.12505 3.03523 -2.93779 0.22249 1.07068 -3.08478 -0.97070 -3.07999 -0.95226 1.16181 -0.93213 1.19560 -2.97351 3.12015 -1.11694 1.09382 0.80415 2.85024 -1.22218 -1.12863 0.91747 3.12823 -2.84141 1.35144 -0.76641 -0.62838 -2.71871 1.44662 1.28285 -0.80748 -2.92533 -0.93940 1.30120 -2.95339 -3.11501 -0.87442 1.15418 1.11663 -2.92596 -0.89736 -1.03096 3.14123 1.10435 1.08055 -1.03044 -3.06732 3.12865 1.01766 -1.01922 2.93178 0.82577 -1.23704 1.00001 -1.10600 3.11437 -1.24696 2.93021 0.86740 3.12523 -1.03474 1.03299 -1.19504 0.92818 2.99591 0.98465 3.10787 -1.10759 0.92883 -1.18429 3.10101 -1.28636 2.88371 0.88582 2.94370 0.83058 -1.16730 0.40045 -2.77119 2.60217 -0.56947 -1.62843 1.48312 -0.95575 1.14202 3.14121 1.13048 -3.05493 -1.05575 -3.08363 -0.98586 1.01332 0.23629 2.33149 -1.80243 2.33802 -1.84996 0.29930 -1.83880 0.25641 2.40567 -0.75432 -2.88931 1.36637 1.35123 -0.78377 -2.81127 -2.90123 1.24696 -0.78054 -0.08330 3.11880 3.08798 0.00689 3.13717 0.01245 -0.03356 3.12491 0.25097 -2.95140 2.37815 -0.82422 -1.88902 1.19180 3.10275 0.03201 0.02027 -3.05047 0.02038 -3.12480 -3.13776 0.00024 0.01146 -3.12255 3.08826 -0.04574 -3.11379 0.01939 0.03144 -3.11857 3.07823 -1.11218 0.98878 -0.08004 2.01272 -2.16950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.005469 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.808811e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 21 21 23 24 24 24 25 25 25 8 15 22 24 23 20 23 46 7 8 12 26 9 13 27 10 16 11 14 28 11 29 30 31 32 15 33 34 17 35 36 18 19 37 38 39 40 41 18 42 43 20 21 44 22 22 45 25 47 48 49 50 51 2.0407 1.4944 1.498 1.4068 1.465 1.2714 1.4394 1.373 1.0283 1.5406 1.5513 1.5451 1.1099 1.5664 1.5405 1.1096 1.5367 1.5476 1.5627 1.5462 1.1123 1.5564 1.1062 1.1065 1.1074 1.1045 1.5637 1.1035 1.1059 1.5415 1.1084 1.1068 1.4333 1.4141 1.1072 1.1044 1.1044 1.104 1.1042 1.5238 1.1029 1.1105 1.4218 1.4097 1.0938 1.425 1.4068 1.0935 1.5334 1.0996 1.107 1.1067 1.1007 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 8 22 20 20 23 7 7 7 8 8 12 6 6 6 9 9 13 2 2 2 6 6 10 7 7 7 11 11 14 8 8 8 11 11 29 9 9 9 10 10 31 6 6 6 15 15 33 7 7 7 17 17 35 9 9 18 2 2 2 12 12 37 8 8 8 39 39 40 13 13 13 18 18 42 14 14 17 14 14 21 5 5 18 19 19 22 3 3 20 4 4 5 3 3 3 47 47 48 1 1 1 23 23 50 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 24 23 46 46 8 12 26 12 26 26 9 13 27 13 27 27 6 10 16 10 16 16 11 14 28 14 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 17 35 36 35 36 36 18 19 19 12 37 38 37 38 38 39 40 41 40 41 41 18 42 43 42 43 43 17 20 20 21 44 44 18 22 22 22 45 45 20 21 21 5 25 25 47 48 49 48 49 49 23 50 51 50 51 51 106.0435 117.4953 127.4794 114.6586 115.4215 112.4706 121.9949 107.6508 102.4175 104.6396 106.2717 107.865 114.0432 109.1613 109.5448 107.8759 108.1868 101.3751 111.2902 107.6937 108.4661 115.6006 111.9466 110.2542 111.7457 106.6984 114.3791 106.609 106.6636 109.0041 108.7648 111.0913 110.6029 109.8125 107.5565 114.4785 107.3546 110.9577 108.9481 109.4333 105.2191 101.7582 112.6584 111.4517 111.7179 111.4432 107.8173 112.4838 108.6173 110.4348 109.1568 109.255 106.7177 121.6043 119.8015 118.5724 107.5189 109.1995 106.4101 112.1344 112.4454 108.9241 113.0046 111.6485 108.4352 107.7469 108.1391 107.6825 113.8065 108.7017 110.0879 109.5091 108.0784 106.3971 121.6356 118.9026 119.3714 122.6748 119.6574 117.6611 123.9426 114.8777 121.067 118.7564 119.9239 121.3193 114.9086 125.1247 119.9651 126.2135 115.3461 118.4327 105.1118 111.2443 110.9754 109.8737 109.7824 109.7596 117.6837 105.1492 105.2902 109.4924 109.0058 109.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 15 15 15 8 8 8 24 24 22 22 22 23 23 46 46 20 20 46 46 8 8 8 12 12 12 26 26 26 7 7 7 12 12 12 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 13 13 13 27 27 27 6 6 6 9 9 9 27 27 27 2 2 2 6 6 6 16 16 16 2 2 2 6 6 6 10 10 10 7 7 7 14 14 14 28 28 28 7 7 11 11 28 28 8 8 8 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 9 9 19 19 9 9 18 18 13 13 42 42 43 43 14 14 17 17 14 14 44 44 5 5 18 18 19 19 45 45 4 4 4 5 5 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 8 8 8 15 15 15 22 22 24 24 24 20 20 20 20 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 6 10 16 12 37 38 20 21 47 48 49 18 22 18 22 4 25 4 25 9 13 27 9 13 27 9 13 27 2 10 16 2 10 16 2 10 16 15 33 34 15 33 34 15 33 34 11 14 28 11 14 28 11 14 28 17 35 36 17 35 36 17 35 36 11 29 30 11 29 30 11 29 30 39 40 41 39 40 41 39 40 41 10 31 32 10 31 32 10 31 32 18 19 18 19 18 19 9 31 32 9 31 32 9 31 32 2 37 38 2 37 38 2 37 38 18 42 43 18 42 43 18 42 43 17 20 17 20 21 44 21 44 14 20 14 20 14 20 5 22 5 22 22 45 22 45 3 21 3 21 3 20 3 20 1 50 51 1 50 -37.5535 -152.7139 84.2374 15.1686 -106.722 135.855 -179.6667 -0.1229 179.509 60.6418 -61.8723 59.0727 -124.7604 -139.6263 36.5406 -7.1404 173.9163 -168.3203 12.7363 61.3565 -176.7271 -55.6068 -176.4497 -54.5333 66.587 -53.3913 68.5251 -170.3547 178.7467 -64.0174 62.6325 46.0448 163.2807 -70.0693 -64.6903 52.5456 179.1956 -162.8 77.433 -43.9186 -36.0001 -155.7671 82.8813 73.5032 -46.2639 -167.6155 -53.8113 74.5686 -169.2018 -178.4682 -50.0884 66.1412 63.9835 -167.6367 -51.4071 -59.0869 179.97 63.2622 61.8996 -59.0435 -175.7512 179.253 58.31 -58.3978 167.9966 47.3277 -70.8683 57.3073 -63.3616 178.4424 -71.4263 167.9048 49.7088 179.0332 -59.3124 59.1626 -68.4834 53.171 171.646 56.3874 178.0418 -63.4832 53.1966 -67.8728 177.6575 -73.73 165.2006 50.7309 168.6434 47.574 -66.8957 22.9477 -158.7747 149.1016 -32.6208 -93.303 84.9746 -54.7525 65.4344 179.9816 64.782 -175.031 -60.4838 -176.6651 -56.4781 58.0691 13.5618 133.6073 -103.2417 133.9906 -105.9639 17.1871 -105.3256 14.7199 137.8709 -43.2232 -165.5474 78.2765 77.4101 -44.9141 -161.0902 -166.2361 71.4397 -44.7364 -4.7935 178.6854 176.9083 0.3873 179.7441 0.7078 -1.9262 179.0375 14.4004 -169.0945 136.2787 -47.2161 -108.2096 68.2956 177.789 1.8491 1.1878 -174.7522 1.1751 -179.0353 -179.7704 0.0191 0.6495 -178.9198 176.9373 -2.6319 -178.4114 1.111 1.8021 -178.6755 176.3206 -63.7608 56.6061 -4.6227 115.2959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 382.12289999999973 AuxInfo=1/0/N:16,24,13,17,19,21,11,12,10,15,25,14,9,7,18,6,22,23,20,8,1,5,4,3,2/CRV:5.3,6.3,12.3,15.3,17.3,18.3,19.3,23.1/rA:51BrOOO1NCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s8;s9s10;s6;s7;s9;s2s12;s8;s13;s14s17;s14;s5s18;s19;s3s20s21;s4s5;s3;s1s23;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s21;s5;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2733492 0.1058948 0.0902238 -9.96273 -9.95995 -9.95579 -9.93809 -9.93722 -9.92564 -9.90973 -9.90267 -9.90177 -9.90066 -9.89779 -9.89570 -9.89087 -9.89034 -9.89030 -9.88440 -9.88398 -9.88137 -9.87210 -0.99091 -0.98609 -0.92860 -0.86050 -0.79401 -0.77739 -0.75794 -0.72260 -0.70694 -0.69660 -0.67736 -0.67105 -0.65302 -0.64136 -0.62853 -0.61347 -0.57936 -0.56455 -0.55196 -0.53966 -0.52114 -0.51558 -0.49116 -0.48520 -0.47325 -0.45960 -0.44970 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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 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 50 H 1S 2S 51 H 1S 2S 1 -1.5750 1.8569 -0.7035 2.5345 -149.5810 -148.0541 -166.0011 -8.9526 17.6076 -5.3239 4.9644 6.4913 -11.4557 -8.9526 17.6076 -5.3239 -72.5552 164.8914 -24.5065 10.3271 57.0364 14.5869 -0.6805 46.8035 -14.1245 32.1890 -8789.6217 -3466.5604 -1473.8321 -580.4371 143.1817 -646.9375 9.1308 133.0251 109.2258 -1988.2118 -1873.0155 -774.5386 -106.7726 -30.8073 -199.5551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.12289999999973 AuxInfo=1/0/N:16,24,13,17,19,21,11,12,10,15,25,14,9,7,18,6,22,23,20,8,1,5,4,3,2/CRV:5.3,6.3,12.3,15.3,17.3,18.3,19.3,23.1/rA:51BrOOO1NCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s8;s9s10;s6;s7;s9;s2s12;s8;s13;s14s17;s14;s5s18;s19;s3s20s21;s4s5;s3;s1s23;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s21;s5;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3004991 0.0910796 0.0823419 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= 292 292 293 294 294 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20301 NPrTT= 101613 LenC2= 17850 LenP2D= 55484. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 303 RedAO= T EigKep= 2.73D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 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= 292 292 292 293 293 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1069.65386240010 -1069.54452445320 0.109337946905 -1069.87478906298 -0.330264609779 -1069.13425476224 0.740534300733 -1070.07409385927 -0.939839097030 -1070.11789784235 -0.043803983080 -1070.12625218592 -0.008354343563 -1070.12682456644 -0.000572380527 -1070.12690659521 -0.000082028770 -1070.12691213631 -0.000005541098 -1070.12691253658 -0.000000400271 -1070.12691255331 -0.000000016729 -1070.12691255823 -0.000000004914 -1070.12691255848 -0.000000000257 -1070.12691255861 -0.000000000128 -1070.12691255857 0.000000000044 -1070.12691256 16 1.056915396032e+03 -7.110394353445e+03 2.672700552320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 297715 IEndB= 297715 NGot= 402653184 MDV= 402464222 LenX= 402464222 LenY= 402371972 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. -6.19671167e-01 7.30545715e-01 -2.76770748e-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 51 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004245473 -0.023838909 -0.023319014 0.000649876 0.012465671 -0.016242659 -0.008889902 -0.005222821 -0.002779592 0.011142791 0.017096471 0.066279606 0.004224520 0.023225843 0.006727816 -0.002090884 0.007278555 -0.002643101 0.001249843 -0.001451031 0.007253238 -0.008363804 0.003638542 -0.004155312 0.007130693 0.002571630 0.012645951 0.000373561 0.000305502 -0.004965805 0.002137471 0.011718079 0.005140041 -0.002583178 -0.006141028 0.004601737 0.003617341 -0.002483835 0.008255452 0.001935738 -0.000827259 0.001736507 0.002598948 -0.004902059 -0.007480541 0.001788830 0.000549589 0.005474733 -0.006527226 -0.015231895 0.004984161 -0.004697029 -0.000937542 0.000096883 0.002410109 0.008381527 -0.001814231 0.002257098 0.001527434 -0.000905870 0.000766161 0.006006062 -0.000727365 -0.000448178 -0.016711989 0.003115815 -0.003940368 -0.014989912 -0.066508332 -0.009037867 -0.009652349 -0.000338099 -0.014256986 0.002175492 0.020666653 0.009936306 0.001354021 0.002864232 -0.003661996 0.000196670 -0.003262836 0.002968409 -0.002567551 -0.004606217 -0.000485160 -0.003029466 0.001160077 0.002577825 0.001398133 0.001554767 -0.001550749 0.000045436 -0.000408017 0.004544803 -0.001799273 0.001719214 -0.001614597 -0.001221559 -0.001101592 0.003113003 0.000250778 0.002053696 0.000401012 0.001502387 -0.000578179 -0.000227568 -0.000326044 0.000083717 0.001729944 -0.009100215 0.000201997 -0.000649345 -0.007773896 -0.000599803 0.001173605 0.002806326 0.006332300 0.001312155 -0.006650907 0.002906217 0.000875910 0.002733524 -0.004016877 0.005880327 0.002061396 -0.006410356 -0.000765733 0.000794816 0.000384455 -0.002671484 -0.000157250 -0.000719979 -0.002372137 0.005268264 -0.002705529 -0.001923192 -0.004768177 0.005850465 -0.002997975 0.006945612 -0.003977303 0.002951266 0.005407854 -0.006448665 -0.001278794 0.008144672 0.002014808 0.003679284 0.003728405 -0.004325324 0.001852797 0.000206274 -0.003063939 0.066508332 0.009964024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.14984682930 -1070.14985639511 -0.000009565817 -1070.14985499734 0.000001397776 -1070.14985656570 -0.000001568363 -1070.14985659814 -0.000000032438 -1070.14985660344 -0.000000005303 -1070.14985660416 -0.000000000719 -1070.14985660415 0.000000000015 -1070.14985660416 -0.000000000016 -1070.14985660 9 1.055954919287e+03 -7.049036681254e+03 2.642429166743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 297715 IEndB= 297715 NGot= 402653184 MDV= 402464222 LenX= 402464222 LenY= 402371972 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 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 -18.804714 -18.749967 -18.741811 -14.044489 -10.019885 -9.970392 -9.966430 -9.959934 -9.950198 -9.942715 -9.931509 -9.920025 -9.910920 -9.910315 -9.908198 -9.905485 -9.900379 -9.896177 -9.894990 -9.893553 -9.889118 -9.889028 -9.886896 -9.878834 -0.980599 -0.961226 -0.914790 -0.866842 -0.790255 -0.763456 -0.755440 -0.721287 -0.706412 -0.696788 -0.677033 -0.671448 -0.655099 -0.640904 -0.632384 -0.614875 -0.584186 -0.568199 -0.552936 -0.541750 -0.523232 -0.516936 -0.493650 -0.488951 -0.473794 -0.460038 -0.445368 -0.434743 -0.430706 -0.429585 -0.421738 -0.418587 -0.413788 -0.401223 -0.396966 -0.393692 -0.386168 -0.381265 -0.374348 -0.366132 -0.363269 -0.355505 -0.351973 -0.344805 -0.341416 -0.339372 -0.335785 -0.332292 -0.327972 -0.323129 -0.312274 -0.305389 -0.296541 -0.292253 -0.288036 -0.281494 -0.277030 -0.268773 -0.264677 -0.264331 -0.257716 -0.256036 -0.247886 -0.238990 -0.219856 -0.210306 -0.191939 -0.187271 -0.067849 -0.052599 -0.030559 -0.021080 0.023144 0.036072 0.040817 0.053335 0.063960 0.073575 0.076090 0.079493 0.088735 0.090222 0.090334 0.091912 0.106387 0.113404 0.122144 0.123758 0.128480 0.129436 0.133134 0.136358 0.140359 0.143812 0.144288 0.149684 0.152421 0.159383 0.161461 0.163418 0.168073 0.171074 0.174855 0.177683 0.179808 0.187502 0.190581 0.193643 0.197928 0.200149 0.203044 0.211103 0.218593 0.219752 0.226479 0.228928 0.231490 0.238429 0.240255 0.246124 0.252406 0.258175 0.264649 0.268285 0.276623 0.277490 0.279869 0.282422 0.291175 0.295969 0.297815 0.306062 0.308958 0.314958 0.324768 0.327078 0.335928 0.339987 0.342537 0.351850 0.353372 0.356649 0.363325 0.369734 0.374150 0.376398 0.380474 0.389163 0.393866 0.397860 0.403058 0.410446 0.414084 0.423809 0.426721 0.432530 0.434334 0.445577 0.449745 0.452070 0.456982 0.463510 0.472597 0.476928 0.485206 0.487919 0.490340 0.498080 0.512313 0.515487 0.521656 0.530327 0.531485 0.550215 0.559879 0.568521 0.568994 0.578854 0.584085 0.598345 0.612121 0.625322 0.628688 0.644661 0.651330 0.653987 0.680169 0.704984 0.726525 0.730021 0.742180 0.766759 0.781054 0.793028 0.807796 0.829127 0.832463 0.837404 0.847020 0.860691 0.884402 0.889091 0.901916 0.907902 0.925476 0.935775 0.947043 0.955138 0.964715 0.970104 0.984858 0.990211 0.997752 1.006013 1.024487 1.039916 1.047514 1.057256 1.068773 1.070500 1.072307 1.083626 1.105957 1.116384 1.128368 1.136131 1.142187 1.145722 1.164488 1.167903 1.172460 1.192684 1.197921 1.204304 1.207519 1.221234 1.235829 1.243419 1.281681 1.288319 1.303324 1.328683 1.334813 1.345517 1.389575 1.415047 1.476339 1.487035 1.532476 1.559748 1.576315 1.686717 1.797120 1.845465 6.740689 22.325598 22.400427 22.467142 22.506113 22.563838 22.569450 22.586229 22.604090 22.623919 22.634083 22.639570 22.669706 22.675758 22.690904 22.706572 22.715546 22.732062 22.735406 22.758859 22.823871 31.505390 41.540597 41.556656 41.612792 29.116505 29.117367 29.117476 22.044603 15.957997 15.954796 15.956863 15.958295 15.954370 15.959425 15.959506 15.954032 15.954198 15.953690 15.957983 15.953603 15.957490 15.957565 15.956743 15.955631 15.956944 15.955513 15.956502 15.955509 2.507802 2.475729 2.322547 2.119101 1.457279 1.131952 1.155846 1.430486 1.603017 1.518673 1.599183 1.510629 1.451833 1.514815 1.584439 1.393076 1.548485 1.434978 1.550677 1.460548 1.424936 1.578200 1.530441 1.376520 1.473874 1.321191 1.247043 1.355482 1.112440 1.087915 1.176526 1.301869 1.196190 1.187366 1.256955 1.204546 1.297403 1.220942 1.312689 1.335920 1.225470 1.302190 1.596568 1.256446 1.346178 1.277308 1.252419 1.305579 1.264896 1.240731 1.308361 1.550081 1.517022 1.762106 1.331064 1.415072 1.397483 1.530218 1.120520 1.093792 1.554042 1.320990 1.370171 1.775372 2.082001 1.545273 1.689950 2.254007 1.459438 1.718467 1.637698 1.858470 1.396351 0.805006 0.301656 0.654283 1.791492 1.336270 1.244059 1.162251 1.347330 1.322691 1.309172 1.457328 1.386202 1.314068 1.208178 1.357737 1.277620 1.219632 1.260208 1.344468 1.333560 1.109712 1.224022 1.303881 1.425116 1.373045 1.211031 1.323158 1.455705 1.356295 1.244766 1.440684 1.423102 1.467664 1.328377 1.347895 1.437184 1.273641 1.456971 1.607992 1.506495 1.781281 1.256442 1.454347 1.622329 1.643693 1.568669 1.578369 1.559895 1.738031 1.460103 1.458729 1.556443 1.354844 1.398768 1.415518 1.498027 1.505329 1.729405 1.438278 1.558706 1.460064 1.544901 1.806561 1.634758 1.928926 1.813549 1.827487 1.828827 1.741998 2.053581 2.156762 2.179211 1.974258 2.168531 1.876378 2.340527 2.355704 1.787817 2.210744 1.917490 2.129207 1.766379 1.863913 2.368418 1.866560 1.572040 2.033524 1.548341 1.986697 2.036088 2.146513 1.791429 2.362218 2.241242 1.889792 2.074009 2.015443 1.891116 2.273720 2.116387 2.011863 2.122590 2.038717 2.085851 2.283642 2.031929 2.100943 2.323503 2.739565 2.298523 2.251002 2.143008 2.051278 1.976303 2.380939 2.257794 2.217832 2.179773 2.456021 2.166997 2.603214 2.652277 2.521906 2.644162 2.398623 2.624589 2.406266 2.656150 2.687878 2.799138 2.903570 2.858258 2.966593 2.994008 2.833609 3.051168 2.883587 2.992849 2.817543 2.715390 2.802454 2.974249 2.532979 2.683849 2.859646 2.971084 2.806130 2.680272 2.751962 2.799004 2.819018 2.839201 2.822583 2.765719 2.896004 2.810949 2.900301 2.814100 2.808129 2.817569 2.823993 2.911495 3.064223 2.812136 2.942605 2.975541 2.799579 2.945524 2.967935 2.940950 3.005079 2.941996 2.923232 2.965912 2.994726 3.456552 3.387127 3.166196 5.117844 5.397188 5.375664 3.165174 57.408674 57.408029 57.418790 57.390247 57.383549 57.407414 57.410134 57.410809 57.415026 57.408042 57.400205 57.406061 57.398060 57.374699 57.400605 57.389617 57.387256 57.391870 57.395939 57.388606 80.072153 105.844548 105.841354 105.840072 1.055954919287D+03 PT15013.400S 2017-10-19T20:28:16.000+02:00 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|50 H 1S|2S|51 H 1S|2S 1.21258 0.77022 1.34438 1.26811 1.05961 0.51607 0.46550 0.27515 0.02198 0.01868 0.02469 1.13236 0.85933 0.94098 0.92814 1.34647 0.96896 1.10809 0.46273 0.18878 0.34006 1.13226 0.85942 0.93996 0.89000 1.09058 1.14247 1.22225 0.28604 0.31836 0.39292 1.13244 0.85922 0.97159 0.84706 1.15091 1.16907 1.09138 0.37501 0.39107 0.21845 1.15919 0.83104 0.82350 0.76247 1.05427 1.06142 0.98937 0.31384 0.34630 0.12712 1.17429 0.81397 0.71857 0.61473 0.88994 0.85236 0.89204 0.11370 0.00535 0.11326 1.17429 0.81401 0.71633 0.62323 0.89471 0.85738 0.87602 0.11354 0.02521 0.04130 1.17448 0.81378 0.74220 0.47616 0.87957 0.88174 0.74881 -0.04642 -0.03520 -0.04148 1.17429 0.81399 0.71593 0.63496 0.85761 0.87277 0.89921 0.04980 0.06277 0.15144 1.17426 0.81412 0.72278 0.65050 0.91564 0.87638 0.88350 0.21848 0.11410 0.13762 1.17428 0.81415 0.71923 0.65751 0.89342 0.89570 0.87260 0.17957 0.18076 0.09654 1.17424 0.81415 0.72175 0.65385 0.90577 0.89729 0.87970 0.23019 0.17016 0.15068 1.17425 0.81414 0.71716 0.66925 0.86668 0.90958 0.89821 0.08119 0.18960 0.17902 1.17430 0.81374 0.74809 0.42377 0.89324 0.90868 0.81484 -0.04698 -0.20400 0.12376 1.17441 0.81411 0.74543 0.60838 0.94619 0.72188 0.92121 0.18537 0.06566 0.14275 1.17419 0.81423 0.72528 0.69491 0.88873 0.92682 0.92127 0.18542 0.24529 0.22731 1.17418 0.81411 0.71595 0.66902 0.90734 0.88302 0.91282 0.15587 0.15969 0.17384 1.17434 0.81365 0.75212 0.42899 0.88677 0.90971 0.80409 -0.06391 0.00641 0.13595 1.17431 0.81393 0.74644 0.57202 0.90628 0.92853 0.80458 0.12390 0.14223 0.21103 1.17426 0.81384 0.74839 0.39293 0.88720 0.82988 0.88720 -0.01905 -0.06877 0.18471 1.17424 0.81403 0.74149 0.54235 0.90703 0.91586 0.84591 0.08860 0.12853 0.26436 1.17438 0.81379 0.77281 0.31358 0.77566 0.95525 0.83273 0.02390 0.03128 0.13926 1.17449 0.81411 0.79313 0.20173 0.82268 0.82731 0.85937 0.10319 0.06356 0.06215 1.17433 0.81426 0.75171 0.68274 0.93789 0.80201 0.91079 0.19574 0.10547 0.15822 1.17436 0.81404 0.72135 0.89137 0.94319 0.88345 0.81466 0.22613 0.19432 0.16099 0.51134 0.20799 0.51672 0.25169 0.51039 0.26431 0.51165 0.25029 0.51483 0.27361 0.51581 0.26951 0.51823 0.28000 0.51588 0.24899 0.51683 0.25585 0.51456 0.26951 0.51600 0.26998 0.52051 0.27695 0.51928 0.26613 0.51751 0.25953 0.51693 0.25693 0.51053 0.24634 0.50266 0.21767 0.51085 0.25689 0.51929 0.26537 0.51937 0.23394 0.48311 0.18388 0.51443 0.24392 0.51660 0.25754 0.51644 0.25563 0.50118 0.18913 0.50403 0.19305 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 51 Br O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.023027 -0.275893 -0.274249 -0.206202 -0.468526 -0.188217 -0.136018 0.406359 -0.232781 -0.507390 -0.483774 -0.597783 -0.499076 0.350547 -0.325397 -0.803459 -0.565817 0.151881 -0.423260 0.169413 -0.422404 0.167355 0.278286 -0.533155 -0.823856 0.280672 0.231584 0.225300 0.238058 0.211565 0.214677 0.201765 0.235138 0.227320 0.215930 0.214020 0.202539 0.214583 0.222953 0.226140 0.243133 0.279669 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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 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 -18.80471 -18.74997 -18.74181 -14.04449 -10.01988 -9.97039 -9.96643 -9.95993 -9.95020 -9.94271 -9.93151 -9.92002 -9.91092 -9.91031 -9.90820 -9.90548 -9.90038 -9.89618 -9.89499 -9.89355 -9.88912 -9.88903 -9.88690 -9.87883 -0.98060 -0.96123 -0.91479 -0.86684 -0.79026 -0.76346 -0.75544 -0.72129 -0.70641 -0.69679 -0.67703 -0.67145 -0.65510 -0.64090 -0.63238 -0.61488 -0.58419 -0.56820 -0.55294 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0.16501 -0.09779 0.02027 -0.01831 0.00938 -0.00023 0.20312 0.22226 -0.04746 0.03800 -0.08425 -0.00137 0.00087 -0.05023 -0.10094 0.00863 -0.00643 -0.12283 0.02963 0.00108 0.00922 -0.00543 -0.01587 -0.00680 -0.00262 0.00474 -0.00159 -0.01023 0.00102 0.00427 0.00049 -0.01957 -0.01937 0.01365 0.00817 -0.00271 0.00048 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 50 H 1S 2S 51 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|50 H 1S|2S|51 H 1S|2S 1.21461 0.76980 1.31321 1.35733 0.98523 0.53147 0.56818 0.23254 0.02034 0.02112 0.02272 1.13245 0.85926 0.94695 0.93873 1.35061 0.95024 1.08733 0.46499 0.20247 0.34610 1.13231 0.85940 0.94154 0.90094 1.08474 1.13646 1.21363 0.29492 0.32550 0.39080 1.13254 0.85916 0.97476 0.87055 1.16128 1.16605 1.04247 0.39379 0.41472 0.22997 1.15914 0.83111 0.82310 0.74482 1.05796 1.05259 1.01016 0.31529 0.30125 0.13785 1.17430 0.81397 0.71914 0.61250 0.89250 0.84977 0.89120 0.09404 0.00344 0.11135 1.17431 0.81401 0.71641 0.62621 0.89251 0.85407 0.87435 0.10507 0.02203 0.05634 1.17452 0.81379 0.73979 0.50063 0.87832 0.87448 0.73784 -0.02471 -0.03603 -0.02228 1.17432 0.81399 0.71586 0.64643 0.84517 0.87109 0.89952 0.05024 0.06950 0.14325 1.17428 0.81413 0.72261 0.65560 0.91594 0.87124 0.87968 0.22040 0.10743 0.13124 1.17430 0.81417 0.71945 0.66365 0.88800 0.89609 0.86922 0.16904 0.17835 0.09883 1.17428 0.81416 0.72076 0.66272 0.90388 0.89156 0.87113 0.23861 0.17393 0.14160 1.17427 0.81416 0.71793 0.67421 0.86302 0.90998 0.89328 0.08278 0.18584 0.16759 1.17436 0.81379 0.74632 0.46551 0.88192 0.89832 0.80797 -0.04437 -0.19794 0.13004 1.17446 0.81413 0.74281 0.62479 0.94257 0.71812 0.90462 0.18728 0.06817 0.13754 1.17423 0.81426 0.72395 0.70074 0.88174 0.92274 0.91303 0.18037 0.24981 0.21633 1.17420 0.81410 0.71640 0.68022 0.91275 0.87249 0.91004 0.16459 0.16379 0.16555 1.17439 0.81370 0.75013 0.45987 0.87655 0.90376 0.79765 -0.08788 -0.00556 0.14850 1.17434 0.81395 0.74696 0.58214 0.89985 0.92258 0.80220 0.12970 0.15106 0.21089 1.17428 0.81388 0.74904 0.39362 0.88289 0.82571 0.88947 -0.02973 -0.06357 0.16807 1.17429 0.81406 0.74230 0.54968 0.89852 0.90815 0.84128 0.07982 0.12514 0.25911 1.17441 0.81382 0.76971 0.35346 0.76888 0.94585 0.83010 0.02626 0.04691 0.13140 1.17454 0.81418 0.79201 0.23667 0.81749 0.81929 0.84692 0.09042 0.11566 0.05734 1.17435 0.81430 0.74872 0.69026 0.94058 0.79186 0.90135 0.20185 0.10771 0.15879 1.17449 0.81402 0.73195 0.86588 0.91577 0.94744 0.72740 0.20875 0.23475 0.13294 0.51692 0.20282 0.51874 0.25885 0.51420 0.26002 0.51150 0.25205 0.51383 0.27813 0.51579 0.26986 0.51833 0.28043 0.51486 0.25491 0.51514 0.25914 0.51375 0.26972 0.51541 0.27550 0.51668 0.28420 0.51703 0.27029 0.51266 0.27121 0.51302 0.25970 0.50893 0.25617 0.50756 0.20278 0.51171 0.26132 0.51876 0.25949 0.51540 0.24146 0.48009 0.18702 0.51255 0.24011 0.51151 0.26427 0.51152 0.26207 0.50487 0.18951 0.50433 0.18580 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 51 Br O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.036554 -0.279138 -0.280247 -0.245286 -0.433264 -0.162209 -0.135313 0.363649 -0.229361 -0.492560 -0.471094 -0.592630 -0.483062 0.324087 -0.314500 -0.777188 -0.574120 0.168899 -0.433676 0.196334 -0.392337 0.139204 0.235486 -0.529775 -0.753401 0.280256 0.222411 0.225773 0.236450 0.208035 0.214350 0.201236 0.230233 0.225717 0.216524 0.209089 0.199125 0.212672 0.216129 0.227274 0.234909 0.289664 0.226972 0.221750 0.243134 0.332890 0.247339 0.224224 0.226410 0.305623 0.309869 0.00000 -3.49522535e-02 7.36873294e-01 -1.86249238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0888 1.8729 -0.4734 1.9339 -159.2989 -143.4914 -167.5839 -10.6235 17.2892 -5.5545 -2.5075 13.3000 -10.7925 -10.6235 17.2892 -5.5545 54.5725 120.0952 -17.4162 20.4573 69.5335 25.9077 14.2282 48.6631 -13.2708 35.2321 -10365.7214 -3050.1166 -1569.7829 -775.8628 -21.7161 -641.8463 14.8731 38.2887 144.5190 -2103.4902 -2042.8459 -759.7270 -117.1913 -68.9631 -237.8239 0 -1070.1498566 3.322E-9 2.074E-5 -1.8642888,9.8882262,-8.0239374,-7.8983294,12.8540723,-4.1296188 C01 [X(C20H26Br1N1O3)] -0.0349523 0.7368733 -0.1862492 @ -0.000020861 -0.000013857 -0.000044298 -0.000021167 -0.000012841 -0.000014103 0.000070887 -0.000009993 0.000017601 -0.000006197 -0.000010374 0.000058939 -0.000012735 -0.000041116 -0.000056662 -0.000038308 -0.000012967 -0.000037922 0.000016516 -0.000016153 0.000024219 0.000026951 -0.000001024 0.000011350 0.000009463 0.000018181 -0.000000501 0.000004119 0.000004271 0.000005594 0.000002139 0.000007815 0.000008135 0.000052483 0.000012684 0.000005513 -0.000011658 0.000009508 0.000001169 0.000020552 -0.000004988 -0.000001995 -0.000019378 0.000036228 -0.000012635 -0.000040112 -0.000000350 -0.000017170 -0.000005276 0.000014471 0.000004599 -0.000016793 -0.000011316 -0.000010408 -0.000006852 0.000019018 -0.000001270 0.000022095 0.000042451 0.000030993 0.000022573 -0.000001871 0.000007226 -0.000086695 -0.000028370 -0.000018861 -0.000043411 0.000023810 -0.000044695 -0.000019321 0.000005913 0.000003799 0.000052027 0.000038275 0.000079430 0.000005453 0.000003040 0.000015820 -0.000019336 0.000003658 -0.000003491 0.000004839 -0.000006688 -0.000004730 -0.000003183 0.000000902 -0.000002114 0.000002013 -0.000000758 -0.000013469 -0.000005889 0.000006854 -0.000017931 0.000007554 -0.000002710 0.000002211 -0.000015031 0.000000211 0.000007701 0.000006216 -0.000009400 0.000014369 0.000005107 0.000000569 0.000008215 0.000000949 -0.000002766 0.000005513 0.000003994 -0.000021988 0.000010965 0.000009596 -0.000014021 -0.000001875 0.000020023 -0.000010307 0.000003803 0.000004668 -0.000029331 0.000000287 0.000014804 0.000001006 -0.000000855 0.000023366 0.000003445 -0.000007102 0.000003478 -0.000011322 0.000002470 -0.000001015 -0.000000180 -0.000008770 -0.000005112 0.000007840 -0.000008167 -0.000002489 0.000006935 0.000008006 -0.000000253 0.000004092 -0.000000734 0.000003665 -0.000001215 -0.000011785 0.000002164 0.000006798 0.000003004 -0.000010313 -0.000002897 -0.000001679 -0.000006309 0.000000828 0.000002294 382.12289999999973 AuxInfo=1/0/N:16,24,13,17,19,21,11,12,10,15,25,14,9,7,18,6,22,23,20,8,1,5,4,3,2/CRV:5.3,6.3,12.3,15.3,17.3,18.3,19.3,23.1/rA:51BrOOO1NCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s8;s9s10;s6;s7;s9;s2s12;s8;s13;s14s17;s14;s5s18;s19;s3s20s21;s4s5;s3;s1s23;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s21;s5;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000191794 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H26BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.12289999999973 0 1 AuxInfo=1/0/N:16,24,13,17,19,21,11,12,10,15,25,14,9,7,18,6,22,23,20,8,1,5,4,3,2/CRV:5.3,6.3,12.3,15.3,17.3,18.3,19.3,23.1/rA:51BrOOO1NCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s8;s9s10;s6;s7;s9;s2s12;s8;s13;s14s17;s14;s5s18;s19;s3s20s21;s4s5;s3;s1s23;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s21;s5;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5252.inp" -scrdir="/scratch/" chk=000191794-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191794 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000379 0.000089 0.072690 0.024148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.938848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.5027156409 303 699 303 92 92 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 51 51 51 1.00e+00 60 F C20H26BrNO3 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 0 382.12289999999973 AuxInfo=1/0/N:16,24,13,17,19,21,11,12,10,15,25,14,9,7,18,6,22,23,20,8,1,5,4,3,2/CRV:5.3,6.3,12.3,15.3,17.3,18.3,19.3,23.1/rA:51BrOOO1NCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s7;s8;s9s10;s6;s7;s9;s2s12;s8;s13;s14s17;s14;s5s18;s19;s3s20s21;s4s5;s3;s1s23;s6;s7;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s19;s21;s5;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3004991 0.0910796 0.0823419 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= 20301 NPrTT= 101613 LenC2= 17850 LenP2D= 55484. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 303 RedAO= T EigKep= 2.73D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 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= 292 292 293 294 294 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1069.69101957639 -1069.36743486210 0.323584714286 -1069.84026074473 -0.472825882628 -1070.08138590171 -0.241125156982 -1070.13610366058 -0.054717758870 -1070.14788392364 -0.011780263058 -1070.14935156332 -0.001467639675 -1070.14963945702 -0.000287893708 -1070.14967068275 -0.000031225728 -1070.14967991064 -0.000009227883 -1070.14968134004 -0.000001429403 -1070.14968153016 -0.000000190118 -1070.14968154995 -0.000000019799 -1070.14968155147 -0.000000001513 -1070.14968155159 -0.000000000118 -1070.14968155160 -0.000000000017 -1070.14968155 16 1.055955621697e+03 -7.049037526628e+03 2.642429507739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 298219 IEndB= 298219 NGot= 402653184 MDV= 402463718 LenX= 402463718 LenY= 402371468 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. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652367 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= 770000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.95D+02 8.95D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.17D+02 3.13D+00. 153 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 3.40D-01 6.55D-02. 153 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.97D-04 1.40D-03. 90 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.30D-08 2.40D-05. 6 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 3.28D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.72D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 711 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.412 4.715 237.167 22.926 -15.471 200.952 457.205 25.375 412.285 68.030 -50.809 401.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12807.500S 2017-10-19T21:21:54.000+02:00 -18.80472 -18.74997 -18.74180 -14.04449 -10.01989 -9.97038 -9.96643 -9.95993 -9.95019 -9.94271 -9.93151 -9.92002 -9.91090 -9.91031 -9.90819 -9.90547 -9.90038 -9.89617 -9.89500 -9.89354 -9.88912 -9.88903 -9.88689 -9.87883 -0.98060 -0.96123 -0.91478 -0.86684 -0.79025 -0.76345 -0.75544 -0.72128 -0.70641 -0.69679 -0.67703 -0.67145 -0.65510 -0.64090 -0.63238 -0.61488 -0.58418 -0.56820 -0.55294 -0.54175 -0.52323 -0.51693 -0.49365 -0.48895 -0.47379 -0.46003 -0.44536 -0.43474 -0.43070 -0.42958 -0.42174 -0.41858 -0.41379 -0.40122 -0.39696 -0.39369 -0.38617 -0.38126 -0.37434 -0.36613 -0.36327 -0.35550 -0.35197 -0.34480 -0.34142 -0.33937 -0.33578 -0.33229 -0.32797 -0.32313 -0.31227 -0.30539 -0.29654 -0.29225 -0.28803 -0.28149 -0.27703 -0.26877 -0.26468 -0.26433 -0.25771 -0.25603 -0.24788 -0.23899 -0.21986 -0.21031 -0.19194 -0.18726 -0.06785 -0.05260 -0.03056 -0.02108 0.02311 0.03602 0.04058 0.05325 0.06396 0.07358 0.07609 0.07949 0.08873 0.09022 0.09034 0.09190 0.10639 0.11340 0.12215 0.12376 0.12849 0.12944 0.13314 0.13634 0.14036 0.14381 0.14430 0.14969 0.15242 0.15939 0.16145 0.16343 0.16808 0.17107 0.17484 0.17769 0.17980 0.18750 0.19059 0.19364 0.19793 0.20014 0.20305 0.21111 0.21859 0.21976 0.22648 0.22893 0.23151 0.23843 0.24025 0.24613 0.25240 0.25818 0.26465 0.26829 0.27662 0.27750 0.27990 0.28243 0.29116 0.29598 0.29782 0.30608 0.30897 0.31496 0.32478 0.32708 0.33592 0.34000 0.34257 0.35189 0.35337 0.35667 0.36334 0.36974 0.37416 0.37640 0.38049 0.38918 0.39387 0.39788 0.40309 0.41047 0.41410 0.42381 0.42671 0.43254 0.43436 0.44557 0.44976 0.45208 0.45699 0.46352 0.47263 0.47695 0.48525 0.48792 0.49035 0.49813 0.51233 0.51553 0.52167 0.53035 0.53149 0.55024 0.55992 0.56853 0.56901 0.57889 0.58410 0.59838 0.61212 0.62534 0.62869 0.64467 0.65135 0.65402 0.68019 0.70500 0.72652 0.72998 0.74220 0.76676 0.78108 0.79301 0.80775 0.82915 0.83246 0.83741 0.84704 0.86070 0.88441 0.88912 0.90193 0.90791 0.92548 0.93578 0.94706 0.95515 0.96473 0.97011 0.98487 0.99021 0.99776 1.00603 1.02450 1.03991 1.04754 1.05725 1.06879 1.07050 1.07229 1.08362 1.10596 1.11638 1.12836 1.13614 1.14218 1.14572 1.16449 1.16791 1.17247 1.19269 1.19793 1.20431 1.20754 1.22128 1.23584 1.24342 1.28169 1.28832 1.30333 1.32870 1.33484 1.34553 1.38955 1.41504 1.47633 1.48703 1.53250 1.55979 1.57632 1.68670 1.79712 1.84547 6.74068 22.32561 22.40043 22.46715 22.50611 22.56384 22.56945 22.58624 22.60410 22.62393 22.63409 22.63957 22.66971 22.67576 22.69091 22.70658 22.71555 22.73207 22.73541 22.75887 22.82388 31.50539 41.54059 41.55665 41.61281 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 51 Br O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.036570 -0.279144 -0.280317 -0.245212 -0.433245 -0.162382 -0.135605 0.364077 -0.228797 -0.492621 -0.471321 -0.592741 -0.483158 0.324018 -0.314462 -0.777083 -0.573999 0.169047 -0.433786 0.196332 -0.392218 0.139149 0.235341 -0.529697 -0.753367 0.280267 0.222487 0.225654 0.236476 0.208052 0.214331 0.201262 0.230232 0.225732 0.216538 0.209075 0.199117 0.212671 0.216068 0.227208 0.234853 0.289635 0.226962 0.221785 0.243086 0.332870 0.247319 0.224193 0.226395 0.305616 0.309879 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 Br O O O N C C C C C C C C C C C C C C C C C C C C -0.036570 -0.279144 -0.280317 -0.245212 -0.100375 0.117884 0.086882 0.364077 -0.003143 -0.048092 -0.055729 -0.136777 -0.057545 0.324018 0.097326 -0.098955 -0.057402 0.169047 -0.212001 0.196332 -0.149131 0.139149 0.235341 0.168210 -0.137872 0.00000 1.06197474e-01 7.44926975e-01 -1.11919270e-01 2.98411955e+02 4.71522810e+00 2.37167371e+02 2.29257645e+01 -1.54711225e+01 2.00952106e+02 -11.8768 -11.6540 -4.1947 -0.0009 -0.0003 0.0003 12.9188 25.4077 29.2290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3451 24.7796 28.9748 62.4716 70.8063 73.7417 84.8068 95.3426 105.1504 122.4267 131.7138 147.4278 167.5675 185.9031 203.5364 225.1769 238.5670 261.9500 280.9843 293.8639 309.6146 324.2826 334.3527 344.2117 349.7831 372.2385 395.5587 435.4519 448.0085 454.1090 472.7536 496.9660 506.1927 532.5353 551.9406 555.9122 578.0479 600.9296 630.9930 637.4741 642.7752 664.9410 683.3542 713.6872 734.4274 756.6004 764.5664 808.4553 826.4596 831.8077 845.4506 862.7111 865.8581 869.0579 883.6883 885.4821 917.0237 934.6990 944.8325 951.1332 952.8199 969.5965 974.0244 995.0010 1013.6971 1026.4574 1064.2039 1076.0288 1088.1881 1098.7303 1105.4362 1114.3551 1118.6602 1132.2774 1142.8850 1147.3911 1149.8573 1167.4231 1176.0096 1182.7105 1194.8052 1200.4364 1217.8082 1226.6803 1236.0119 1239.5732 1248.3237 1257.4769 1266.1240 1276.7847 1287.7016 1291.9277 1297.4957 1310.9826 1327.0836 1329.9897 1335.3662 1350.5954 1352.6833 1362.2463 1373.2463 1379.4121 1383.8962 1412.3241 1431.9187 1436.1698 1458.0151 1459.5821 1466.0710 1468.0062 1470.4679 1472.9638 1476.6772 1478.6721 1484.2581 1491.7226 1496.6111 1521.9074 1581.0627 1606.7884 1614.1938 2940.3651 2957.1243 2961.9519 2966.0274 2974.5808 2983.3478 2985.4829 2987.4507 2993.2641 3001.9023 3005.8085 3034.6911 3046.4349 3046.9626 3048.9600 3056.4920 3057.6268 3066.3230 3073.0293 3076.9138 3086.8138 3128.9452 3146.9952 3149.6002 3169.8329 3440.2244 8.8580 5.0185 4.5998 4.0915 3.9428 3.8299 4.6993 2.8637 5.8747 2.2752 1.8565 1.7727 3.4051 3.1570 3.4219 1.2619 2.3258 2.7882 3.5519 3.7528 8.1622 2.9495 4.4834 3.9499 3.5222 2.9651 2.9324 5.3006 3.1628 3.2955 3.5359 3.3841 3.6303 3.5590 3.6568 3.0287 3.9001 3.2730 3.3718 4.5723 4.0180 3.6441 1.6000 3.7078 3.4057 2.4285 4.1305 1.6831 1.9352 2.6552 1.4281 3.0132 3.0573 1.7524 3.3680 3.4952 2.0439 1.4274 3.4077 2.6523 2.4545 2.9710 1.9995 2.3393 2.6726 1.8092 2.8556 1.9730 2.6256 2.2727 1.6871 1.2593 1.7533 1.9710 1.1287 1.2739 1.4389 1.4450 1.2975 1.4861 2.4782 1.4162 1.6106 1.3432 1.4935 1.7577 2.5823 1.5968 1.8777 1.5114 1.8810 1.6920 1.6194 1.4066 1.3466 1.3361 1.6280 1.4251 1.5541 2.2552 2.2141 1.2495 1.5262 1.1106 1.2905 3.4074 1.4491 1.1790 1.0513 1.1152 1.0757 1.1472 1.1051 1.2423 1.0867 1.0908 1.1001 1.9734 7.1515 5.5553 7.6664 1.0815 1.0704 1.0767 1.0325 1.0746 1.0441 1.0552 1.0717 1.0596 1.0656 1.0628 1.0988 1.0960 1.1036 1.0931 1.1043 1.1026 1.0568 1.1035 1.0988 1.0992 1.1001 1.0861 1.1086 1.0952 1.0755 0.0007 0.0018 0.0023 0.0094 0.0116 0.0123 0.0199 0.0153 0.0383 0.0201 0.0190 0.0227 0.0563 0.0643 0.0835 0.0377 0.0780 0.1127 0.1652 0.1909 0.4610 0.1827 0.2953 0.2757 0.2539 0.2421 0.2703 0.5922 0.3740 0.4004 0.4656 0.4924 0.5481 0.5947 0.6563 0.5515 0.7678 0.6964 0.7910 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