Gaussian 09 GINC-G8NODEN3 G2RSANTIAGO prusses ES64L-G09RevD.01 20-Jun-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 68 68 (5D, 7F) 6-311G(d) UPBE1PBE 6-311G(d) FOpt #p opt upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no scf=tight 792.0653999999994 0 3 AuxInfo=1/0/N:45,46,47,48,37,38,39,40,41,42,43,44,14,15,9,11,10,12,13,16,3,6,29,30,31,32,33,34,35,36,7,8,19,20,25,26,27,28,1,2,49,50,51,52,53,54,55,56,4,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,49.2,50.2/rA:68C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3HHC3C3HHHHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3ClClClClClClClClHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s4;s5s6;s3;s7;s6;s8;s10;s9s13;s11;s12s15;s10;s12;s13;s16;s14;s15;s9;s11;s19;s19;s20;s20;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;s39s40;s41s42;s43s44;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-15071.inp" -scrdir="/scratch/g2rsantiago/" chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/DIBENZOS/diazapentalene/01_ int=/scratch/g2rsantiago/c01_T_go.int scr=/scratch/g2rsantiago/c01_T_go.scr rwf=/scratch/g2rsantiago/c01_T_go.rwf d2e=/scratch/g2rsantiago/c01_T_go.d2e nproc=12 chk=./trip_go.chk #p opt upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no 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=4,6=6,7=1,11=2,16=1,24=11,25=1,30=1,71=1,74=-13,116=2/1,2,3 4//1 5/5=2,32=2,38=5/2 6/7=3,8=2,9=2,10=2,22=-1,28=1,31=1/1 7/30=1/1,2,3,16 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=4,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,8=2,9=2,10=2,19=2,22=-1,28=1,31=1/1 99/9=1/99 prusses 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 12 12 12 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 12 12 1 1 1 1 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 35 35 35 35 35 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 12.0000000 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 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 3 3 3 3 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. 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 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 2 2 3 3 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 19 19 20 20 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 46 47 48 2 3 5 4 6 7 9 7 8 8 11 10 12 14 23 13 17 15 24 16 18 14 19 21 16 22 20 25 26 27 28 29 30 31 32 33 34 35 36 37 49 38 50 39 51 40 52 41 53 42 54 43 55 44 56 45 57 45 58 46 59 46 60 47 61 47 62 48 63 48 64 65 66 67 68 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.17 1.47 1.17 1.47 1.17 1.47 1.17 1.47 1.47 1.17 1.47 1.17 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.47 1.7 1.47 1.7 1.47 1.7 1.47 1.7 1.47 1.7 1.47 1.7 1.47 1.7 1.47 1.7 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.47 1.2 1.2 1.2 1.2 1.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 2 2 3 1 1 4 1 1 7 2 1 2 2 8 3 3 4 5 5 6 3 3 14 7 7 13 6 6 15 8 8 16 10 10 14 9 9 13 11 11 16 12 12 15 13 13 25 16 16 27 19 19 29 19 19 31 20 20 33 20 20 35 25 25 37 25 25 38 26 26 39 26 26 40 27 27 41 27 27 42 28 28 43 28 28 44 29 29 45 30 30 45 31 31 46 32 32 46 33 33 47 34 34 47 35 35 48 36 36 48 37 37 38 39 39 40 41 41 42 43 43 44 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 3 5 5 4 6 6 7 9 9 7 8 8 11 11 4 10 10 6 12 12 14 23 23 13 17 17 15 24 24 16 18 18 14 19 19 13 21 21 16 22 22 15 20 20 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 37 49 49 38 50 50 39 51 51 40 52 52 41 53 53 42 54 54 43 55 55 44 56 56 45 57 57 45 58 58 46 59 59 46 60 60 47 61 61 47 62 62 48 63 63 48 64 64 38 65 65 40 66 66 42 67 67 44 68 68 108.0 108.0 144.0 108.0 108.0 144.0 108.0 132.0 120.0 108.0 108.0 108.0 132.0 120.0 108.0 120.0 132.0 108.0 132.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 100.8476 139.1524 120.0 120.0 120.0 120.0 120.0 120.0 124.7427 115.2573 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 3 3 5 5 2 2 5 5 2 3 1 6 1 1 4 4 1 1 9 9 1 1 7 7 2 2 1 1 2 2 11 11 2 2 8 8 3 3 4 4 5 5 6 6 3 3 23 23 7 7 17 17 6 6 24 24 8 8 18 18 10 10 19 19 10 10 14 14 11 11 22 22 12 12 15 15 13 13 26 26 13 13 25 25 16 16 28 28 16 16 27 27 19 19 30 30 19 19 29 29 19 19 32 32 19 19 31 31 20 20 34 34 20 20 33 33 20 20 36 36 20 20 35 35 25 25 49 49 25 25 50 50 26 26 51 51 26 26 52 52 27 27 53 53 27 27 54 54 28 28 55 55 28 28 56 56 29 29 57 57 30 30 58 58 31 31 59 59 32 32 60 60 33 33 61 61 34 34 62 62 35 35 63 63 36 36 64 64 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 2 2 2 2 3 3 3 3 5 5 4 4 6 6 6 6 7 7 7 7 9 9 9 9 7 7 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 16 16 16 16 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 4 6 4 6 7 9 7 9 8 8 7 7 8 11 8 11 4 10 4 10 14 23 14 23 3 10 6 12 5 12 5 12 15 24 15 24 13 17 13 17 16 18 16 18 13 21 13 21 14 19 14 19 16 22 16 22 15 20 15 20 9 21 9 21 25 26 25 26 12 20 12 20 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 37 49 37 49 38 50 38 50 39 51 39 51 40 52 40 52 41 53 41 53 42 54 42 54 43 55 43 55 44 56 44 56 45 57 45 57 45 58 45 58 46 59 46 59 46 60 46 60 47 61 47 61 47 62 47 62 48 63 48 63 48 64 48 64 38 65 38 65 37 65 37 65 40 66 40 66 39 66 39 66 42 67 42 67 41 67 41 67 44 68 44 68 43 68 43 68 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 55.0 -125.0 -125.0 55.0 -125.0 55.0 55.0 -125.0 -55.0 125.0 125.0 -55.0 125.0 -55.0 -55.0 125.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 395 408 0.10000e-02 0.10000e-05 F 68 1.00e+00 60 T IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. NBasis= 1018 RedAO= T EigKep= 1.53D-04 NBF= 1018 NBsUse= 1018 1.00D-06 EigRej= -1.00D+00 NBFU= 1018 Berny optimization. local minimum Step number 20 out of a maximum of 395 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00893 0.00976 0.01055 0.01073 0.01083 0.01098 0.01114 0.01120 0.01144 0.01150 0.01156 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01163 0.01164 0.01164 0.01165 0.01165 0.01165 0.01165 0.01166 0.01168 0.01168 0.01168 0.01169 0.01169 0.01176 0.01281 0.01399 0.02168 0.02472 0.02609 0.02937 0.04762 0.04889 0.06428 0.08263 0.13602 0.15446 0.15932 0.15939 0.15989 0.15996 0.15998 0.15998 0.15998 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16011 0.17306 0.21755 0.22084 0.22105 0.22105 0.22415 0.22460 0.23035 0.23468 0.23495 0.23503 0.23508 0.23580 0.23634 0.24294 0.24618 0.24663 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24665 0.24667 0.24820 0.24899 0.24903 0.24912 0.24954 0.24962 0.24976 0.24980 0.24985 0.24985 0.24993 0.24998 0.24999 0.25003 0.25021 0.25056 0.25489 0.25683 0.26794 0.26987 0.26990 0.26990 0.26991 0.27064 0.27484 0.30130 0.30682 0.30792 0.31407 0.32107 0.32655 0.32881 0.32947 0.33023 0.33176 0.33384 0.33487 0.33584 0.33693 0.33928 0.34145 0.34287 0.34646 0.34807 0.34879 0.34914 0.34966 0.35036 0.35153 0.35190 0.35561 0.35706 0.35737 0.35739 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35740 0.35744 0.35750 0.35787 0.35839 0.35876 0.35885 0.35885 0.35888 0.35889 0.35892 0.36183 0.36478 0.38660 0.39714 0.40187 0.41898 0.47582 0.50735 0.53788 0.55882 -1.33665766e-08 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 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 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 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 2.79899 2.70242 2.45629 2.45629 2.70242 2.71547 2.63096 2.67495 2.67494 2.71548 2.63095 2.58270 2.58270 2.60879 2.05053 2.69895 2.04828 2.60879 2.05053 2.69896 2.04827 2.69457 2.67270 2.04891 2.69456 2.04891 2.67271 2.79259 2.79283 2.79259 2.79283 2.66718 2.65858 2.65846 2.66714 2.66719 2.65859 2.65847 2.66713 2.61994 3.27782 2.62117 3.27861 2.62152 3.27815 2.62014 3.27779 2.61994 3.27781 2.62117 3.27861 2.62152 3.27816 2.62014 3.27779 2.61868 2.04736 2.61675 2.04738 2.61679 2.04742 2.61888 2.04742 2.61868 2.04736 2.61675 2.04738 2.61679 2.04742 2.61888 2.04742 2.05006 2.05010 2.05006 2.05010 1.82169 1.99835 2.46315 1.99835 1.82169 2.46315 1.81135 2.37582 2.09600 1.81466 1.81466 1.81135 2.37583 2.09600 1.97871 2.11372 2.19075 1.97871 2.19075 2.11372 2.07530 2.10394 2.10393 2.08276 2.09332 2.10655 2.07531 2.10395 2.10392 2.08277 2.09332 2.10654 2.06935 2.10582 2.10802 2.12907 2.08454 2.06905 2.12907 2.08451 2.06907 2.06935 2.10582 2.10802 2.10220 2.10403 2.07696 2.10221 2.10401 2.07697 2.13218 2.13585 2.01511 2.13493 2.13305 2.01515 2.13219 2.13583 2.01511 2.13494 2.13304 2.01515 2.13662 2.11257 2.03304 2.14275 2.10286 2.03678 2.14279 2.10209 2.03751 2.13661 2.11218 2.03343 2.13662 2.11258 2.03304 2.14275 2.10286 2.03678 2.14279 2.10210 2.03749 2.13661 2.11217 2.03343 2.09132 2.08020 2.11156 2.08715 2.08132 2.11462 2.08712 2.08151 2.11448 2.09136 2.08031 2.11140 2.09132 2.08020 2.11156 2.08715 2.08132 2.11462 2.08712 2.08151 2.11447 2.09136 2.08031 2.11140 2.09341 2.09465 2.09513 2.09333 2.09515 2.09471 2.09341 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0.00007 -0.00019 -0.00011 0.00005 0.00013 0.00019 0.00009 0.00000 -0.00009 0.00003 -0.00008 -0.00002 -0.00013 0.00010 -0.00002 -0.00006 -0.00018 0.00019 0.00010 -0.00009 -0.00019 0.00007 -0.00003 0.00001 -0.00009 0.00000 0.00010 -0.00016 -0.00005 0.00001 0.00010 -0.00013 -0.00004 0.00009 0.00001 0.00001 -0.00008 -0.00008 -0.00001 0.00002 0.00008 -0.00003 -0.00009 0.00008 0.00002 -0.00002 -0.00011 0.00010 0.00001 -0.00012 -0.00003 -0.00002 0.00007 2.79899 2.70241 2.45629 2.45629 2.70242 2.71548 2.63095 2.67494 2.67493 2.71549 2.63095 2.58270 2.58270 2.60878 2.05054 2.69896 2.04829 2.60879 2.05054 2.69896 2.04829 2.69456 2.67266 2.04893 2.69456 2.04893 2.67267 2.79259 2.79283 2.79259 2.79283 2.66716 2.65856 2.65844 2.66710 2.66716 2.65856 2.65843 2.66710 2.61993 3.27781 2.62117 3.27860 2.62152 3.27814 2.62014 3.27778 2.61994 3.27781 2.62117 3.27860 2.62152 3.27815 2.62014 3.27778 2.61868 2.04736 2.61675 2.04738 2.61679 2.04742 2.61888 2.04742 2.61868 2.04736 2.61675 2.04738 2.61680 2.04742 2.61888 2.04742 2.05006 2.05010 2.05006 2.05010 1.82169 1.99835 2.46315 1.99835 1.82169 2.46315 1.81135 2.37583 2.09600 1.81466 1.81466 1.81134 2.37584 2.09599 1.97872 2.11371 2.19075 1.97872 2.19075 2.11371 2.07531 2.10394 2.10392 2.08277 2.09332 2.10655 2.07531 2.10395 2.10391 2.08277 2.09331 2.10655 2.06935 2.10582 2.10801 2.12907 2.08451 2.06908 2.12908 2.08451 2.06908 2.06934 2.10582 2.10802 2.10222 2.10401 2.07695 2.10223 2.10401 2.07695 2.13217 2.13584 2.01512 2.13493 2.13303 2.01516 2.13219 2.13583 2.01512 2.13493 2.13303 2.01516 2.13662 2.11258 2.03305 2.14274 2.10285 2.03679 2.14278 2.10209 2.03751 2.13661 2.11217 2.03344 2.13662 2.11258 2.03305 2.14275 2.10285 2.03679 2.14279 2.10209 2.03751 2.13662 2.11216 2.03345 2.09132 2.08020 2.11157 2.08715 2.08131 2.11462 2.08712 2.08150 2.11448 2.09136 2.08031 2.11140 2.09132 2.08020 2.11156 2.08715 2.08131 2.11462 2.08712 2.08150 2.11448 2.09136 2.08031 2.11140 2.09340 2.09465 2.09514 2.09332 2.09516 2.09471 2.09340 2.09465 2.09514 2.09332 2.09516 2.09471 -0.00065 3.14155 3.14157 0.00058 0.00392 -3.13297 -3.13859 0.00771 0.00308 -3.13755 -0.00300 3.13766 -0.00389 3.13300 3.13859 -0.00771 -0.00619 3.13727 3.13164 -0.00809 3.12866 -0.01851 -0.00766 3.12836 0.00579 -3.13777 -0.00585 3.13773 0.00620 -3.13727 -3.13162 0.00809 -3.12865 0.01851 0.00766 -3.12836 0.01671 3.12296 -3.12278 -0.01653 3.12277 0.01652 -0.01670 -3.12295 0.01448 3.12077 -3.12154 -0.01525 -0.00991 3.13369 -3.11589 0.02771 -0.01449 -3.12076 3.12154 0.01527 0.00990 -3.13369 3.11587 -0.02772 -0.00586 -3.11245 3.13372 0.02712 0.31833 -2.82454 -2.82120 0.31911 0.00588 -3.13372 3.11245 -0.02714 -0.31835 2.82449 2.82120 -0.31915 0.97351 -2.17927 -2.16682 0.96358 -2.17156 0.98221 0.96877 -2.16065 -0.97353 2.17930 2.16684 -0.96352 2.17160 -0.98219 -0.96877 2.16062 3.13724 0.04386 0.00612 -3.08726 -3.13263 0.05335 -0.00154 -3.09873 -3.13008 0.05586 0.00010 -3.09714 3.13405 0.04111 0.00385 -3.08909 -3.13723 -0.04383 -0.00614 3.08725 3.13259 -0.05331 0.00153 3.09881 3.13005 -0.05581 -0.00011 3.09721 -3.13403 -0.04108 -0.00386 3.08909 -0.00629 -3.13281 3.08916 -0.03737 -0.00285 -3.12939 3.09592 -0.03062 -0.00305 -3.13102 3.09573 -0.03224 -0.00483 -3.13000 3.09018 -0.03500 0.00632 3.13283 -3.08914 0.03737 0.00288 3.12943 -3.09597 0.03058 0.00306 3.13104 -3.09579 0.03219 0.00484 3.13000 -3.09017 0.03499 0.00157 -3.14003 3.12781 -0.01378 0.00286 -3.13872 3.12911 -0.01248 0.00213 -3.14048 3.12983 -0.01278 0.00168 -3.13889 3.12656 -0.01401 -0.00158 3.14001 -3.12781 0.01378 -0.00288 3.13872 -3.12914 0.01246 -0.00214 3.14048 -3.12985 0.01277 -0.00169 3.13888 -3.12655 0.01401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000686 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.902773e-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 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 2 2 3 3 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 19 19 20 20 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 46 47 48 2 3 5 4 6 7 9 7 8 8 11 10 12 14 23 13 17 15 24 16 18 14 19 21 16 22 20 25 26 27 28 29 30 31 32 33 34 35 36 37 49 38 50 39 51 40 52 41 53 42 54 43 55 44 56 45 57 45 58 46 59 46 60 47 61 47 62 48 63 48 64 65 66 67 68 1.4812 1.4301 1.2998 1.2998 1.4301 1.437 1.3922 1.4155 1.4155 1.437 1.3922 1.3667 1.3667 1.3805 1.0851 1.4282 1.0839 1.3805 1.0851 1.4282 1.0839 1.4259 1.4143 1.0842 1.4259 1.0842 1.4143 1.4778 1.4779 1.4778 1.4779 1.4114 1.4069 1.4068 1.4114 1.4114 1.4069 1.4068 1.4114 1.3864 1.7345 1.3871 1.735 1.3872 1.7347 1.3865 1.7345 1.3864 1.7345 1.3871 1.735 1.3872 1.7347 1.3865 1.7345 1.3857 1.0834 1.3847 1.0834 1.3847 1.0834 1.3859 1.0834 1.3857 1.0834 1.3847 1.0834 1.3847 1.0834 1.3859 1.0834 1.0848 1.0849 1.0848 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 2 2 3 1 1 4 1 1 7 2 1 2 2 8 3 3 4 5 5 6 3 3 14 7 7 13 6 6 15 8 8 16 10 10 14 9 9 13 11 11 16 12 12 15 13 13 25 16 16 27 19 19 29 19 19 31 20 20 33 20 20 35 25 25 37 25 25 38 26 26 39 26 26 40 27 27 41 27 27 42 28 28 43 28 28 44 29 29 45 30 30 45 31 31 46 32 32 46 33 33 47 34 34 47 35 35 48 36 36 48 37 37 38 39 39 40 41 41 42 43 43 44 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 3 5 5 4 6 6 7 9 9 7 8 8 11 11 4 10 10 6 12 12 14 23 23 13 17 17 15 24 24 16 18 18 14 19 19 13 21 21 16 22 22 15 20 20 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 37 49 49 38 50 50 39 51 51 40 52 52 41 53 53 42 54 54 43 55 55 44 56 56 45 57 57 45 58 58 46 59 59 46 60 60 47 61 61 47 62 62 48 63 63 48 64 64 38 65 65 40 66 66 42 67 67 44 68 68 104.3749 114.4972 141.1279 114.4972 104.3749 141.1279 103.7827 136.1246 120.0922 103.9721 103.9722 103.7826 136.1251 120.0919 113.3719 121.1071 125.5209 113.372 125.521 121.107 118.906 120.5468 120.5464 119.3336 119.9386 120.6963 118.9064 120.5474 120.5455 119.3338 119.9386 120.6961 118.5651 120.6543 120.7804 121.9868 119.4352 118.5479 121.9869 119.4338 118.5492 118.5648 120.6544 120.7807 120.4471 120.5518 119.0011 120.4476 120.551 119.0013 122.1647 122.3751 115.4573 122.3224 122.2145 115.4598 122.1657 122.3742 115.4573 122.3231 122.2141 115.4594 122.4194 121.0415 116.4849 122.7705 120.4851 116.6989 122.7728 120.4407 116.7408 122.4186 121.0192 116.5068 122.4192 121.0419 116.4847 122.7705 120.4849 116.6988 122.7728 120.4415 116.7398 122.419 121.0186 116.5069 119.8237 119.1869 120.9837 119.5846 119.2507 121.1591 119.5833 119.2616 121.1505 119.8262 119.193 120.9741 119.8239 119.1867 120.9837 119.5847 119.2507 121.1589 119.5833 119.2616 121.1505 119.8262 119.193 120.9741 119.9434 120.0144 120.0421 119.9387 120.0432 120.018 119.9435 120.0145 120.0421 119.9386 120.0433 120.018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 3 3 5 5 2 2 5 5 2 3 1 6 1 1 4 4 1 1 9 9 1 1 7 7 2 2 1 1 2 2 11 11 2 2 8 8 3 3 4 4 5 5 6 6 3 3 23 23 7 7 17 17 6 6 24 24 8 8 18 18 10 10 19 19 10 10 14 14 11 11 22 22 12 12 15 15 13 13 26 26 13 13 25 25 16 16 28 28 16 16 27 27 19 19 30 30 19 19 29 29 19 19 32 32 19 19 31 31 20 20 34 34 20 20 33 33 20 20 36 36 20 20 35 35 25 25 49 49 25 25 50 50 26 26 51 51 26 26 52 52 27 27 53 53 27 27 54 54 28 28 55 55 28 28 56 56 29 29 57 57 30 30 58 58 31 31 59 59 32 32 60 60 33 33 61 61 34 34 62 62 35 35 63 63 36 36 64 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 2 2 2 2 3 3 3 3 5 5 4 4 6 6 6 6 7 7 7 7 9 9 9 9 7 7 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 16 16 16 16 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 4 6 4 6 7 9 7 9 8 8 7 7 8 11 8 11 4 10 4 10 14 23 14 23 3 10 6 12 5 12 5 12 15 24 15 24 13 17 13 17 16 18 16 18 13 21 13 21 14 19 14 19 16 22 16 22 15 20 15 20 9 21 9 21 25 26 25 26 12 20 12 20 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 37 49 37 49 38 50 38 50 39 51 39 51 40 52 40 52 41 53 41 53 42 54 42 54 43 55 43 55 44 56 44 56 45 57 45 57 45 58 45 58 46 59 46 59 46 60 46 60 47 61 47 61 47 62 47 62 48 63 48 63 48 64 48 64 38 65 38 65 37 65 37 65 40 66 40 66 39 66 39 66 42 67 42 67 41 67 41 67 44 68 44 68 43 68 43 -0.0317 180.0025 180.0014 0.0356 0.2224 -179.5081 -179.8255 0.444 0.1752 -179.7737 -0.1784 179.7688 -0.2251 179.5076 179.8245 -0.4428 -0.3564 179.7533 179.4277 -0.4626 179.256 -1.0619 -0.4415 179.2406 0.3369 -179.7785 -0.3357 179.7805 0.3575 -179.7529 -179.4284 0.4613 -179.2587 1.06 0.4413 -179.24 0.9593 178.9327 -178.9169 -0.9436 178.9175 0.9449 -0.958 -178.9306 0.831 178.8068 -178.851 -0.8752 -0.5711 179.5455 -178.5287 1.5879 -0.8294 -178.8065 178.8519 0.8749 0.5712 -179.5486 178.528 -1.5917 -0.3346 -178.3277 179.5487 1.5556 18.2379 -161.836 -161.6429 18.2831 0.333 -179.5471 178.3273 -1.5528 -18.2325 161.8397 161.6451 -18.2827 55.7763 -124.8666 -124.1509 55.2062 -124.4279 56.2704 55.4992 -123.8025 -55.7681 124.8714 124.1608 -55.1997 124.4197 -56.2799 -55.5091 123.7913 179.7414 2.5164 0.3428 -176.8822 -179.4816 3.0549 -0.0844 -177.5479 -179.3368 3.2022 0.0088 -177.4522 179.5578 2.3593 0.2114 -176.987 -179.7437 -2.5164 -0.3418 176.8854 179.4841 -3.0578 0.0836 177.5417 179.34 -3.2063 -0.0045 177.4493 -179.5596 -2.3637 -0.2144 176.9815 -0.3519 -179.4918 176.9918 -2.148 -0.1632 -179.3096 177.3901 -1.7562 -0.1729 -179.4 177.3759 -1.8511 -0.2658 -179.3295 177.0514 -2.0123 0.3515 179.4924 -176.9944 2.1465 0.1632 179.3075 -177.3849 1.7594 0.1699 179.3967 -177.372 1.8548 0.266 179.3302 -177.0486 2.0155 0.0857 -179.9088 179.2098 -0.7847 0.164 -179.8415 179.2936 -0.7119 0.1215 -179.9422 179.3335 -0.7301 0.0911 -179.8453 179.1378 -0.7986 -0.0861 179.9099 -179.2112 0.7848 -0.1634 179.8406 -179.2909 0.713 -0.1214 179.9428 -179.3332 0.731 -0.0898 179.846 -179.1369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792.0653999999994 AuxInfo=1/0/N:45,46,47,48,37,38,39,40,41,42,43,44,14,15,9,11,10,12,13,16,3,6,29,30,31,32,33,34,35,36,7,8,19,20,25,26,27,28,1,2,49,50,51,52,53,54,55,56,4,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,49.2,50.2/rA:68C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3HHC3C3HHHHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3ClClClClClClClClHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s4;s5s6;s3;s7;s6;s8;s10;s9s13;s11;s12s15;s10;s12;s13;s16;s14;s15;s9;s11;s19;s19;s20;s20;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;s39s40;s41s42;s43s44;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1046735 0.0147978 0.0140153 -0.1003 -0.2412 0.0447 0.2650 -287.4820 -262.4262 -348.8527 -15.0173 -4.8036 -1.0329 12.1050 37.1608 -49.2657 -15.0173 -4.8036 -1.0329 -614.8158 1.0970 -0.2196 -145.4529 -38.0383 -8.7525 -244.1445 0.8566 1.2615 -1.1453 -12798.8099 -70670.5358 -4114.3313 7172.7332 407.8914 9882.0419 168.8707 609.3901 84.3675 -11964.3138 -3209.8386 -13647.1529 -51.9207 394.6875 3281.9559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792.0653999999994 AuxInfo=1/0/N:45,46,47,48,37,38,39,40,41,42,43,44,14,15,9,11,10,12,13,16,3,6,29,30,31,32,33,34,35,36,7,8,19,20,25,26,27,28,1,2,49,50,51,52,53,54,55,56,4,5/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,49.2,50.2/rA:68C3C3C3N2N2C3C3C3C3C3C3C3C3C3C3C3HHC3C3HHHHC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3ClClClClClClClClHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3s4;s5s6;s3;s7;s6;s8;s10;s9s13;s11;s12s15;s10;s12;s13;s16;s14;s15;s9;s11;s19;s19;s20;s20;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;s39s40;s41s42;s43s44;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1057549 0.0160954 0.0152993 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= 916 918 918 919 927 MxSgAt= 68 MxSgA2= 68. 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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 1018 RedAO= T EigKep= 8.41D-05 NBF= 1018 NBsUse= 1018 1.00D-06 EigRej= -1.00D+00 NBFU= 1018 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= 929 933 933 933 933 MxSgAt= 68 MxSgA2= 68. 1 2.4925 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 C C C N N C C C C C C C C C C C H H C C H H H H C C C C C C C C C C C C C C C C C C C C C C C C Cl Cl Cl Cl Cl Cl Cl Cl H H H H H H H H H H H H 13 13 13 14 14 13 13 13 13 13 13 13 13 13 13 13 1 1 13 13 1 1 1 1 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 35 35 35 35 35 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 -0.03803 -0.03817 0.03753 0.03946 0.03928 0.03786 -0.04617 -0.04589 -0.03248 0.03490 -0.03271 0.03489 -0.04913 0.03546 0.03451 -0.04824 -0.00538 -0.00535 0.04753 0.04723 -0.00537 -0.00513 0.00348 0.00358 -0.02691 -0.02713 -0.02691 -0.02698 0.02506 0.02693 0.02684 0.02401 0.02436 0.02689 0.02688 0.02455 -0.00497 -0.00538 -0.00543 -0.00498 -0.00484 -0.00535 -0.00536 -0.00493 0.00724 0.00724 0.00717 0.00721 0.00591 0.00008 0.00012 0.01287 0.00845 0.00011 0.00011 0.00985 0.00099 0.00102 0.00102 0.00099 0.00099 0.00101 0.00102 0.00099 -0.00118 -0.00119 -0.00118 -0.00118 -21.37565 -21.45544 21.09657 6.37412 6.34551 21.27938 -25.95152 -25.79381 -18.25630 19.61974 -18.38698 19.61386 -27.61491 19.92945 19.39745 -27.11415 -12.02868 -11.96735 26.71777 26.54891 -11.99295 -11.46506 7.77728 7.99314 -15.12591 -15.24910 -15.12710 -15.16667 14.08353 15.13783 15.08413 13.49689 13.69216 15.11355 15.10729 13.79866 -2.79170 -3.02339 -3.05055 -2.79970 -2.72188 -3.00950 -3.01215 -2.77000 4.07002 4.06802 4.03231 4.05153 1.29575 0.01751 0.02721 2.82243 1.85265 0.02429 0.02475 2.15958 2.22255 2.27787 2.28524 2.22103 2.20318 2.26318 2.26868 2.21436 -2.64534 -2.66270 -2.63028 -2.64381 -7.62736 -7.65584 7.52778 2.27445 2.26424 7.59301 -9.26015 -9.20387 -6.51430 7.00081 -6.56093 6.99871 -9.85369 7.11132 6.92149 -9.67500 -4.29213 -4.27025 9.53356 9.47331 -4.27938 -4.09102 2.77513 2.85215 -5.39730 -5.44126 -5.39773 -5.41184 5.02535 5.40156 5.38239 4.81603 4.88570 5.39289 5.39066 4.92370 -0.99615 -1.07882 -1.08851 -0.99900 -0.97123 -1.07386 -1.07481 -0.98840 1.45228 1.45157 1.43883 1.44569 0.46236 0.00625 0.00971 1.00711 0.66107 0.00867 0.00883 0.77059 0.79306 0.81280 0.81543 0.79252 0.78615 0.80756 0.80952 0.79014 -0.94392 -0.95012 -0.93855 -0.94338 -7.13015 -7.15677 7.03706 2.12618 2.11663 7.09804 -8.65650 -8.60389 -6.08965 6.54444 -6.13324 6.54248 -9.21134 6.64775 6.47029 -9.04431 -4.01234 -3.99188 8.91209 8.85576 -4.00042 -3.82433 2.59422 2.66623 -5.04546 -5.08655 -5.04586 -5.05906 4.69776 5.04944 5.03152 4.50208 4.56721 5.04134 5.03925 4.60274 -0.93121 -1.00849 -1.01755 -0.93388 -0.90792 -1.00386 -1.00475 -0.92397 1.35761 1.35695 1.34503 1.35145 0.43222 0.00584 0.00908 0.94146 0.61798 0.00810 0.00826 0.72036 0.74136 0.75981 0.76228 0.74085 0.73490 0.75492 0.75675 0.73863 -0.88239 -0.88818 -0.87737 -0.88188 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 0.131220 0.132251 -0.164346 -0.425185 -0.423335 -0.163298 0.118876 0.117347 0.116357 -0.179565 0.119372 -0.179364 0.111174 -0.171231 -0.169957 0.110167 0.008565 0.008463 -0.319590 -0.319890 0.022119 0.015942 -0.004832 -0.005048 0.007960 0.031137 0.014056 0.026676 0.029672 -0.020817 -0.038910 -0.007610 0.021501 -0.026742 -0.036835 0.001247 0.006090 0.005701 0.022501 0.022559 0.010205 0.009935 0.019547 0.019665 -0.005060 -0.026878 -0.010598 -0.022816 -0.013349 0.001812 -0.009129 -0.034867 -0.021455 -0.000332 -0.006994 -0.024953 0.000006 0.001115 0.002046 0.001578 0.000283 0.001324 0.001916 0.001257 0.002007 0.004546 0.002573 0.004072 0.175021 0.176025 -0.156029 -0.418232 -0.416257 -0.155233 0.128832 0.127421 0.125550 -0.178338 0.128117 -0.178618 0.115853 -0.171826 -0.175211 0.115309 -0.002378 -0.002050 -0.322680 -0.321851 -0.017608 -0.010798 0.006896 0.007079 0.001829 -0.021186 -0.004117 -0.016772 -0.006070 0.043796 0.062164 0.031724 0.002412 0.049762 0.059847 0.022535 -0.003244 -0.003451 -0.020281 -0.019794 -0.007326 -0.007698 -0.017351 -0.016922 0.006045 0.027682 0.011579 0.023670 0.012054 -0.000545 0.010642 0.029214 0.018662 0.001775 0.008365 0.021970 0.001157 0.000063 -0.000882 -0.000450 0.000892 -0.000140 -0.000755 -0.000151 0.001422 -0.001127 0.000855 -0.000684 -0.306241 -0.308275 0.320375 0.843417 0.839592 0.318531 -0.247707 -0.244768 -0.241908 0.357902 -0.247489 0.357982 -0.227027 0.343057 0.345167 -0.225476 -0.006187 -0.006413 0.642269 0.641741 -0.004511 -0.005145 -0.002065 -0.002031 -0.009789 -0.009951 -0.009939 -0.009904 -0.023603 -0.022979 -0.023254 -0.024114 -0.023914 -0.023020 -0.023012 -0.023782 -0.002847 -0.002250 -0.002221 -0.002764 -0.002879 -0.002237 -0.002196 -0.002742 -0.000985 -0.000804 -0.000981 -0.000855 0.001296 -0.001268 -0.001512 0.005653 0.002793 -0.001443 -0.001371 0.002982 -0.001163 -0.001177 -0.001164 -0.001129 -0.001174 -0.001184 -0.001161 -0.001107 -0.003429 -0.003419 -0.003428 -0.003388 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 0.004012 0.004112 0.005841 -0.004913 -0.004931 0.006111 -0.011300 -0.011387 -0.004300 0.000588 -0.004895 0.000996 -0.001968 -0.006356 -0.002121 -0.001883 0.015380 0.015591 -0.001742 -0.000021 0.001026 -0.011322 -0.010909 -0.011179 0.034074 -0.021873 0.032536 -0.026297 -0.045778 -0.039234 0.006568 0.045671 -0.048101 -0.033139 0.014643 0.047876 0.026136 0.026410 -0.016178 -0.015911 0.024667 0.024996 -0.019318 -0.019083 -0.034077 0.021223 -0.032492 0.025298 -0.011938 -0.016573 0.012792 -0.009532 -0.011138 -0.016146 0.014193 -0.002909 0.001858 0.001521 -0.000779 -0.001719 0.001928 0.001393 -0.001009 -0.001813 0.003739 -0.002544 0.003629 -0.002939 0.000213 0.000416 0.004018 0.000263 0.000795 0.004083 0.000218 0.000341 0.000129 -0.008258 0.000176 -0.011754 0.000606 -0.013407 -0.013832 0.000208 0.001111 0.001458 -0.001592 -0.002038 0.001726 0.001504 -0.000043 -0.000037 -0.033244 -0.016909 -0.029638 -0.020923 0.029974 0.025415 0.010718 0.016175 0.026469 0.022197 0.014104 0.019568 -0.020310 -0.020609 -0.009899 -0.009721 -0.017854 -0.018191 -0.012288 -0.012196 0.035280 0.017927 0.031572 0.021945 0.006779 0.037566 0.030056 -0.015387 0.004612 0.036226 0.032175 -0.010234 0.000604 -0.000631 -0.000748 0.000701 0.000609 -0.000657 -0.000720 0.000699 0.001045 0.000584 0.000952 0.000691 0.000207 0.000059 -0.000648 0.000438 0.000765 0.000097 0.000415 0.000372 0.000370 -0.008447 0.000086 -0.011282 -0.000036 0.009028 0.008113 -0.000281 0.000395 0.000486 -0.000833 -0.000214 0.000242 -0.000151 0.000015 0.000017 0.036148 -0.045936 0.038704 -0.043870 -0.029438 -0.035357 0.041927 0.038291 -0.031250 -0.036856 0.040819 0.036323 0.024758 0.025142 -0.030865 -0.030331 0.025997 0.026514 -0.029763 -0.029392 -0.041045 0.051429 -0.043572 0.049409 -0.044521 -0.013380 0.025808 0.065972 -0.051061 -0.015900 0.023302 0.055385 0.000382 -0.000483 0.000216 -0.000189 0.000286 -0.000399 0.000286 -0.000267 -0.001109 0.001418 -0.001177 0.001357 -5.0E-4 -4.0E-4 1.0 0.9959 -0.0905 4.0E-4 0.0905 0.9959 5.0E-4 -0.3062 0.1309 0.1754 -41.095 17.56 23.535 -14.664 6.266 8.398 -13.708 5.857 7.85 1 C 13 -9.0E-4 -1.0E-4 1.0 0.9957 -0.0927 9.0E-4 0.0927 0.9957 2.0E-4 -0.3083 0.1319 0.1764 -41.368 17.695 23.672 -14.761 6.314 8.447 -13.799 5.903 7.896 2 C 13 0.8891 -0.4576 -0.0079 0.4576 0.8891 -0.0027 0.0083 -0.0013 1.0 -0.1674 -0.153 0.3204 -22.462 -20.534 42.996 -8.015 -7.327 15.342 -7.492 -6.849 14.342 3 C 13 0.8881 0.4596 -3.0E-4 -0.4596 0.8881 -2.0E-4 2.0E-4 3.0E-4 1.0 -0.4277 -0.4157 0.8434 -16.496 -16.032 32.529 -5.886 -5.721 11.607 -5.503 -5.348 10.85 4 N 14 0.8897 0.4566 -8.0E-4 -0.4566 0.8897 -3.0E-4 6.0E-4 6.0E-4 1.0 -0.4259 -0.4137 0.8396 -16.425 -15.957 32.381 -5.861 -5.694 11.554 -5.479 -5.323 10.801 5 N 14 0.881 -0.473 -0.0073 0.473 0.881 -0.0043 0.0085 3.0E-4 1.0 -0.1666 -0.152 0.3186 -22.358 -20.391 42.748 -7.978 -7.276 15.254 -7.458 -6.802 14.259 6 C 13 -6.0E-4 -0.0011 1.0 0.8376 0.5463 0.0011 -0.5463 0.8376 6.0E-4 -0.2477 0.1115 0.1362 -33.24 14.963 18.277 -11.861 5.339 6.522 -11.088 4.991 6.097 7 C 13 -0.001 -0.001 1.0 0.838 0.5456 0.0014 -0.5456 0.838 3.0E-4 -0.2448 0.1099 0.1348 -32.846 14.752 18.094 -11.72 5.264 6.456 -10.956 4.921 6.035 8 C 13 -4.0E-4 -0.001 1.0 0.9301 0.3672 7.0E-4 -0.3672 0.9301 8.0E-4 -0.2419 0.1147 0.1272 -32.462 15.386 17.076 -11.583 5.49 6.093 -10.828 5.132 5.696 9 C 13 0.9487 -0.3162 0.0096 0.3159 0.9486 0.0198 -0.0154 -0.0158 0.9998 -0.1798 -0.1783 0.3582 -24.133 -23.929 48.062 -8.611 -8.538 17.15 -8.05 -7.982 16.032 10 C 13 -5.0E-4 -2.0E-4 1.0 0.9127 0.4086 5.0E-4 -0.4086 0.9127 0.0 -0.2475 0.1172 0.1303 -33.211 15.725 17.486 -11.85 5.611 6.239 -11.078 5.245 5.833 11 C 13 0.853 -0.5218 0.0077 0.5214 0.8528 0.0294 -0.0219 -0.021 0.9995 -0.1801 -0.1784 0.3585 -24.165 -23.939 48.104 -8.623 -8.542 17.165 -8.061 -7.985 16.046 12 C 13 -0.0018 1.0E-4 1.0 0.9395 0.3427 0.0017 -0.3427 0.9395 -7.0E-4 -0.227 0.1105 0.1166 -30.465 14.822 15.643 -10.871 5.289 5.582 -10.162 4.944 5.218 13 C 13 0.6953 0.7187 0.0054 0.7183 -0.6951 0.0313 -0.0263 0.0178 0.9995 -0.1779 -0.1657 0.3436 -23.873 -22.23 46.104 -8.519 -7.932 16.451 -7.963 -7.415 15.379 14 C 13 0.3193 0.9476 -0.0063 0.9473 -0.319 0.0305 -0.0269 0.0157 0.9995 -0.176 -0.1697 0.3457 -23.615 -22.77 46.385 -8.426 -8.125 16.551 -7.877 -7.595 15.472 15 C 13 -6.0E-4 8.0E-4 1.0 0.9505 0.3108 3.0E-4 -0.3108 0.9505 -0.001 -0.2255 0.1096 0.1159 -30.257 14.701 15.556 -10.796 5.246 5.551 -10.093 4.904 5.189 16 C 13 -0.5772 0.8153 0.0453 -0.01 -0.0625 0.998 0.8165 0.5756 0.0442 -0.0132 -0.0062 0.0195 -7.067 -3.32 10.387 -2.522 -1.185 3.706 -2.357 -1.107 3.465 17 H 1 -0.5844 0.8087 0.0669 -0.0064 -0.087 0.9962 0.8114 0.5818 0.056 -0.0133 -0.0065 0.0197 -7.084 -3.449 10.533 -2.528 -1.231 3.759 -2.363 -1.151 3.514 18 H 1 0.4105 0.9119 0.0015 0.9119 -0.4105 0.0012 -0.0017 -9.0E-4 1.0 -0.3235 -0.3188 0.6423 -43.406 -42.781 86.187 -15.488 -15.265 30.754 -14.479 -14.27 28.749 19 C 13 0.0107 0.9999 2.0E-4 0.9999 -0.0107 0.0021 -0.0021 -2.0E-4 1.0 -0.3219 -0.3199 0.6417 -43.189 -42.927 86.116 -15.411 -15.317 30.728 -14.406 -14.319 28.725 20 C 13 -0.0251 0.9996 -0.0151 -0.0649 0.0134 0.9978 0.9976 0.0261 0.0645 -0.0176 -0.0046 0.0223 -9.411 -2.465 11.875 -3.358 -0.88 4.237 -3.139 -0.822 3.961 21 H 1 0.3454 0.9377 -0.0385 -0.041 0.056 0.9976 0.9376 -0.343 0.0577 -0.015 -0.0052 0.0202 -7.983 -2.782 10.766 -2.849 -0.993 3.841 -2.663 -0.928 3.591 22 H 1 0.8583 0.5131 0.0032 -0.0016 -0.0036 1.0 -0.5131 0.8583 0.0023 -0.0114 -0.0021 0.0134 -6.057 -1.102 7.159 -2.161 -0.393 2.554 -2.02 -0.367 2.388 23 H 1 0.8593 0.5115 0.0023 -9.0E-4 -0.003 1.0 -0.5115 0.8593 0.0021 -0.0117 -0.002 0.0137 -6.244 -1.084 7.327 -2.228 -0.387 2.615 -2.083 -0.361 2.444 24 H 1 0.5222 -0.57 0.6344 -0.4182 0.4772 0.7729 0.7433 0.6689 -0.0109 -0.0696 0.0305 0.0391 -9.343 4.095 5.248 -3.334 1.461 1.873 -3.116 1.366 1.751 25 C 13 0.2646 0.7253 0.6355 -0.1984 -0.604 0.7719 0.9437 -0.3304 -0.0159 -0.0694 0.0303 0.0391 -9.315 4.071 5.244 -3.324 1.453 1.871 -3.107 1.358 1.749 26 C 13 0.4673 -0.6137 0.6364 -0.3695 0.5183 0.7712 0.8031 0.5956 -0.0155 -0.069 0.0303 0.0388 -9.263 4.063 5.2 -3.305 1.45 1.856 -3.09 1.355 1.735 27 C 13 0.3305 0.6985 0.6347 -0.2522 -0.5827 0.7726 0.9095 -0.4154 -0.0164 -0.0691 0.03 0.0391 -9.27 4.027 5.242 -3.308 1.437 1.871 -3.092 1.343 1.749 28 C 13 0.1201 0.6751 0.7279 0.6502 0.5006 -0.5716 0.7502 -0.5419 0.3788 -0.046 -0.0319 0.0779 -6.167 -4.283 10.45 -2.201 -1.528 3.729 -2.057 -1.429 3.486 29 C 13 0.7236 0.0443 -0.6888 0.5501 0.5656 0.6144 -0.4168 0.8235 -0.3849 -0.0474 -0.0328 0.0802 -6.362 -4.398 10.759 -2.27 -1.569 3.839 -2.122 -1.467 3.589 30 C 13 0.6899 0.2221 -0.689 0.7189 -0.3221 0.616 0.0851 0.9203 0.3819 -0.0475 -0.0327 0.0802 -6.374 -4.384 10.758 -2.274 -1.564 3.839 -2.126 -1.462 3.588 31 C 13 0.381 -0.5778 0.7218 0.7842 -0.2116 -0.5833 0.4898 0.7883 0.3725 -0.0462 -0.032 0.0782 -6.203 -4.29 10.493 -2.213 -1.531 3.744 -2.069 -1.431 3.5 32 C 13 0.1883 0.6617 0.7257 0.6868 0.4395 -0.5789 0.702 -0.6074 0.3717 -0.0455 -0.0316 0.0771 -6.111 -4.239 10.351 -2.181 -1.513 3.693 -2.039 -1.414 3.453 33 C 13 0.7259 -0.0133 -0.6877 0.5941 0.516 0.6171 -0.3466 0.8565 -0.3825 -0.0472 -0.0325 0.0796 -6.329 -4.357 10.686 -2.258 -1.555 3.813 -2.111 -1.453 3.564 34 C 13 0.7025 0.1676 -0.6917 0.6933 -0.3807 0.6119 0.1608 0.9094 0.3836 -0.0472 -0.0324 0.0797 -6.338 -4.352 10.689 -2.261 -1.553 3.814 -2.114 -1.452 3.565 35 C 13 0.32 -0.6102 0.7248 0.7634 -0.287 -0.5787 0.5611 0.7385 0.374 -0.0457 -0.0316 0.0773 -6.135 -4.238 10.373 -2.189 -1.512 3.702 -2.047 -1.414 3.46 36 C 13 -0.5213 0.6265 -0.5794 -0.3967 0.4233 0.8146 0.7556 0.6545 0.0279 -0.0479 0.0199 0.028 -6.426 2.671 3.755 -2.293 0.953 1.34 -2.144 0.891 1.252 37 C 13 -0.5244 0.6281 -0.5749 -0.4057 0.4093 0.8172 0.7486 0.6618 0.0401 -0.0485 0.0206 0.0279 -6.511 2.761 3.75 -2.323 0.985 1.338 -2.172 0.921 1.251 38 C 13 0.2574 0.7772 0.5742 -0.2277 -0.5287 0.8177 0.9391 -0.3412 0.0409 -0.0484 0.0205 0.0279 -6.5 2.75 3.75 -2.319 0.981 1.338 -2.168 0.917 1.251 39 C 13 0.2555 0.7747 0.5784 -0.2197 -0.536 0.8151 0.9415 -0.3354 0.0333 -0.0477 0.0198 0.0279 -6.399 2.657 3.742 -2.283 0.948 1.335 -2.134 0.886 1.248 40 C 13 -0.4673 0.6674 -0.5799 -0.3678 0.4497 0.8139 0.804 0.5936 0.0353 -0.0472 0.0196 0.0276 -6.332 2.624 3.708 -2.259 0.936 1.323 -2.112 0.875 1.237 41 C 13 -0.4697 0.6699 -0.575 -0.3745 0.4387 0.8169 0.7995 0.599 0.0448 -0.048 0.0203 0.0276 -6.439 2.729 3.71 -2.298 0.974 1.324 -2.148 0.91 1.237 42 C 13 0.3193 0.7543 0.5737 -0.2665 -0.5095 0.8182 0.9094 -0.4141 0.0383 -0.0482 0.0203 0.0278 -6.463 2.729 3.734 -2.306 0.974 1.332 -2.156 0.91 1.246 43 C 13 0.3179 0.7513 0.5784 -0.2565 -0.5191 0.8153 0.9128 -0.4075 0.0277 -0.0476 0.0198 0.0278 -6.391 2.658 3.733 -2.28 0.949 1.332 -2.132 0.887 1.245 44 C 13 -0.4085 0.4198 0.8105 0.7455 0.6657 0.0309 -0.5266 0.6169 -0.585 -0.04 -0.034 0.0741 -5.372 -4.566 9.938 -1.917 -1.629 3.546 -1.792 -1.523 3.315 45 C 13 -0.2233 -0.5431 0.8095 0.9383 -0.3448 0.0274 0.2642 0.7656 0.5865 -0.0403 -0.0342 0.0744 -5.401 -4.583 9.985 -1.927 -1.635 3.563 -1.802 -1.529 3.33 46 C 13 -0.3762 0.4493 0.8103 0.7965 0.6036 0.0351 -0.4733 0.6586 -0.5849 -0.0398 -0.0338 0.0736 -5.34 -4.54 9.88 -1.906 -1.62 3.525 -1.781 -1.514 3.296 47 C 13 -0.263 -0.5243 0.8099 0.9077 -0.4189 0.0235 0.3269 0.7414 0.5861 -0.04 -0.0339 0.0739 -5.363 -4.552 9.915 -1.914 -1.624 3.538 -1.789 -1.518 3.307 48 C 13 0.1219 0.6719 0.7305 0.9731 0.0639 -0.2212 -0.1953 0.7379 -0.6461 -0.0385 -0.0157 0.0542 -2.016 -0.82 2.836 -0.719 -0.293 1.012 -0.672 -0.274 0.946 49 Cl 35 -0.7032 -0.0589 0.7086 0.2506 0.9121 0.3245 0.6654 -0.4058 0.6266 -0.0374 -0.0099 0.0473 -1.959 -0.516 2.475 -0.699 -0.184 0.883 -0.653 -0.172 0.826 50 Cl 35 -0.6701 -0.2056 0.7132 -0.5682 0.7603 -0.3147 0.4776 0.6161 0.6263 -0.0372 -0.0096 0.0468 -1.947 -0.502 2.449 -0.695 -0.179 0.874 -0.649 -0.168 0.817 51 Cl 35 0.3592 -0.5636 0.7438 0.9227 0.3341 -0.1924 -0.14 0.7554 0.6401 -0.0518 -0.0351 0.0869 -2.71 -1.838 4.547 -0.967 -0.656 1.623 -0.904 -0.613 1.517 52 Cl 35 0.1936 0.6543 0.7311 0.972 -0.0267 -0.2334 -0.1332 0.7558 -0.6411 -0.0417 -0.0223 0.0639 -2.182 -1.165 3.347 -0.778 -0.416 1.194 -0.728 -0.389 1.116 53 Cl 35 -0.7017 0.0 0.7125 0.3206 0.8931 0.3157 0.6363 -0.4499 0.6266 -0.0371 -0.0096 0.0468 -1.943 -0.505 2.447 -0.693 -0.18 0.873 -0.648 -0.168 0.816 54 Cl 35 -0.6859 -0.1502 0.712 -0.5027 0.8052 -0.3145 0.5261 0.5737 0.6278 -0.0373 -0.0096 0.0469 -1.951 -0.502 2.454 -0.696 -0.179 0.876 -0.651 -0.168 0.818 55 Cl 35 0.2868 -0.6004 0.7465 0.9534 0.2548 -0.1614 -0.0933 0.758 0.6455 -0.0455 -0.024 0.0695 -2.381 -1.256 3.637 -0.85 -0.448 1.298 -0.794 -0.419 1.213 56 Cl 35 0.6751 -0.369 -0.6388 0.4383 -0.4958 0.7497 0.5933 0.7861 0.173 -0.0016 -0.0011 0.0026 -0.844 -0.567 1.411 -0.301 -0.202 0.503 -0.281 -0.189 0.47 57 H 1 0.1317 0.1898 0.973 -0.5937 0.8011 -0.0759 0.7938 0.5677 -0.2182 -0.0014 -0.001 0.0024 -0.724 -0.544 1.268 -0.258 -0.194 0.452 -0.241 -0.181 0.423 58 H 1 0.1795 -0.1533 0.9717 0.2639 0.9591 0.1025 0.9477 -0.2381 -0.2127 -0.0013 -0.0011 0.0024 -0.713 -0.573 1.286 -0.254 -0.204 0.459 -0.238 -0.191 0.429 59 H 1 0.4978 0.6906 -0.5246 0.127 0.5403 0.8318 0.8579 -0.4807 0.1813 -0.0015 -0.0011 0.0027 -0.825 -0.61 1.435 -0.294 -0.218 0.512 -0.275 -0.204 0.479 60 H 1 0.6422 -0.4244 -0.6383 0.4068 -0.5171 0.7531 0.6497 0.7433 0.1594 -0.0016 -0.001 0.0026 -0.852 -0.556 1.408 -0.304 -0.198 0.502 -0.284 -0.185 0.47 61 H 1 0.1803 0.1146 0.9769 -0.5182 0.8553 -0.0047 0.8361 0.5054 -0.2136 -0.0014 -0.001 0.0023 -0.721 -0.524 1.245 -0.257 -0.187 0.444 -0.241 -0.175 0.415 62 H 1 0.1435 -0.225 0.9637 0.3493 0.9227 0.1634 0.926 -0.3132 -0.211 -0.0013 -0.0011 0.0024 -0.712 -0.58 1.292 -0.254 -0.207 0.461 -0.238 -0.193 0.431 63 H 1 0.5518 0.6306 -0.5458 0.1783 0.5501 0.8159 0.8147 -0.5475 0.191 -0.0015 -0.0011 0.0026 -0.803 -0.605 1.408 -0.287 -0.216 0.503 -0.268 -0.202 0.47 64 H 1 -0.3679 0.396 0.8413 -0.5703 0.6185 -0.5405 0.7344 0.6787 0.0017 -0.0044 -0.0011 0.0055 -2.352 -0.564 2.916 -0.839 -0.201 1.04 -0.784 -0.188 0.973 65 H 1 -0.1996 -0.5125 0.8352 0.2956 0.7811 0.55 0.9342 -0.3566 0.0044 -0.0044 -0.0011 0.0055 -2.363 -0.582 2.945 -0.843 -0.208 1.051 -0.788 -0.194 0.982 66 H 1 -0.3342 0.4203 0.8436 -0.5222 0.6625 -0.537 0.7846 0.62 0.0019 -0.0044 -0.0011 0.0054 -2.343 -0.561 2.904 -0.836 -0.2 1.036 -0.782 -0.187 0.969 67 H 1 -3.94450080e-02 -9.48989946e-02 1.75908391e-02 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 6 6 6 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 6 6 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 -0.000224778 -0.079160798 0.000095941 0.001201108 0.078980765 -0.000142695 -0.036852713 -0.001601898 0.000236037 -0.021194240 -0.044703128 -0.000184028 0.021383455 0.044796254 0.000187040 0.036654907 -0.002154215 -0.000004625 -0.002318978 -0.020256768 0.000431045 0.002712615 0.019431060 -0.000567524 0.017245074 0.014382398 -0.000943910 0.019544873 -0.034984652 0.006219565 0.002986918 -0.020196531 0.000748910 -0.021791288 0.034706508 -0.008359623 0.000996018 0.014470987 -0.002676350 -0.013434030 -0.091666043 -0.011342721 0.000163053 0.043365734 0.008445078 0.000810253 -0.005561452 -0.000138798 -0.040000252 -0.032029911 0.005740609 0.039455441 0.034181854 -0.008091757 -0.005461618 -0.041301327 0.000342168 -0.005793865 0.040395324 -0.000166842 0.052425301 0.025926112 -0.005966021 -0.046615764 0.024734280 0.008046058 0.038463073 0.028188584 -0.000067015 -0.038349946 -0.028096769 0.000051271 0.026552504 0.014930252 -0.001443587 -0.031341165 0.016411519 0.001415134 -0.026048879 -0.019026886 0.001406769 0.029198811 -0.012554641 -0.001514509 0.020003511 0.053939773 0.046360616 0.054867179 0.008607439 -0.047337068 -0.054920816 -0.012561980 0.049061673 -0.038719734 0.046148986 -0.045067385 -0.024100405 -0.053972243 -0.045114871 -0.055978775 -0.003857431 0.048163051 0.055324059 0.007654275 -0.047902212 0.034892498 -0.047716094 0.045041756 -0.000197936 0.002587901 0.003596538 0.003189308 -0.000509930 -0.004595871 -0.003341430 -0.001698433 0.004256406 -0.000059939 0.001909988 -0.003552755 0.000029870 -0.002427973 -0.003602757 -0.003321547 0.000766986 0.004459440 0.003051601 0.001426254 -0.004428056 0.000575817 -0.002420012 0.003681471 -0.009325304 -0.007667066 0.000209174 0.011376882 -0.003375624 -0.000822374 0.009930511 0.006651251 -0.000449994 -0.011031564 0.004525964 0.000478951 0.003309397 0.004572691 -0.017365867 -0.000995877 0.003725318 0.008413386 -0.000139434 0.004065464 -0.008592620 -0.006660237 0.006952857 0.023484876 -0.003985622 -0.006639645 0.021510143 0.000907950 -0.003847269 -0.008501541 0.000016222 -0.003901768 0.008332535 0.005114128 -0.006062311 -0.021490400 -0.042775031 0.001979904 0.041564606 -0.004475794 -0.042684047 -0.041547946 0.019671081 -0.038037116 0.041517761 0.039005307 0.017585257 -0.041440524 0.042453814 -0.005489422 -0.041571654 0.007932998 0.042132523 0.041528674 -0.016511943 0.039560822 -0.041544094 -0.040356504 -0.014280921 0.041503912 -0.045239391 -0.039021925 0.000023341 0.056364370 -0.019672075 0.000001773 0.048314856 0.035147146 -0.000016296 -0.054559964 0.024295875 -0.000001418 0.091666043 0.027110893 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) 2.4314 2.3321 2.2094 2.2191 2.2499 2.2316 2.2243 2.2205 2.2227 2.2183 2.2210 2.2208 2.2202 2.2200 2.2200 2.2199 2.2199 2.2199 open 1 1 1 -5323.39323117378 -5323.39323277385 -0.000001600074 -5323.39323280315 -0.000000029295 -5323.39323281329 -0.000000010146 -5323.39323281579 -0.000000002494 -5323.39323281583 -0.000000000045 -5323.39323281597 -0.000000000136 -5323.39323282 7 2.2199 5.310306730259e+03 -2.786081047764e+04 9.581081518561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 3459782 IEndB= 3459782 NGot= 33554432 MDV= 31252983 LenX= 31252983 LenY= 30111291 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. 2.2199 (Enter /aplic/Gaussian/g09d01_prebuilt/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V 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