Gaussian 09 GINC-KIMIK2063 CBGUSER 000286045 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 417.18229999999966 0 1 AuxInfo=1/0/N:16,12,13,20,21,27,18,19,29,8,9,10,11,14,15,26,23,22,25,17,30,28,24,7,2,1,5,6,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,30.1/rA:57ClClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s7;s8;s9;s4s10;s4s11;s12s13;s4;s17;s17;s18;s19;s20s21;s5s22;s3s6;s24;s25;s25;s1s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s23;s6;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12379.inp" -scrdir="/scratch/" chk=000286045.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 000286045 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (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 R55 R56 R57 R58 R59 R60 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 29 29 28 30 24 14 15 17 6 23 24 54 8 9 10 11 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 16 41 42 43 44 45 46 47 48 18 19 20 49 21 50 22 51 22 52 23 53 25 26 27 28 55 29 56 30 30 57 1.8166 1.8122 1.287 1.4836 1.4805 1.4056 1.3913 1.3236 1.4052 1.0312 1.5618 1.5619 1.5609 1.5646 1.5483 1.1102 1.1069 1.5478 1.1092 1.1099 1.5524 1.1061 1.108 1.549 1.1082 1.108 1.5475 1.1087 1.1075 1.5467 1.1073 1.1085 1.0996 1.1094 1.1071 1.1003 1.1069 1.1099 1.4337 1.4407 1.4006 1.0913 1.3979 1.0927 1.4209 1.0975 1.4268 1.095 1.4549 1.1111 1.5138 1.4221 1.4131 1.4064 1.0935 1.4085 1.094 1.4078 1.4114 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 6 5 5 24 8 8 8 9 9 10 7 7 7 12 12 31 7 7 7 13 13 33 7 7 7 14 14 35 7 7 7 15 15 37 8 8 8 16 16 39 9 9 9 16 16 41 4 4 4 10 10 43 4 4 4 11 11 45 12 12 12 13 13 47 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 5 5 22 3 3 6 24 24 26 25 25 28 25 25 29 1 1 26 27 27 30 2 2 28 4 4 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 17 17 23 24 54 54 9 10 11 10 11 11 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 16 41 42 41 42 42 10 43 44 43 44 44 11 45 46 45 46 46 13 47 48 47 48 48 18 19 19 20 49 49 21 50 50 22 51 51 22 52 52 21 23 23 22 53 53 6 25 25 26 27 27 28 55 55 29 56 56 26 30 30 30 57 57 28 29 29 109.9767 123.4457 122.182 115.1507 121.4912 119.5708 118.8011 108.2501 111.6124 109.8626 110.2182 108.4923 108.3584 113.9194 107.9045 110.6962 108.326 109.384 106.2917 113.61 109.3053 108.2906 110.3131 108.5187 106.5377 112.9757 110.9337 108.9221 108.5708 108.4589 106.7641 112.6609 109.2045 109.523 108.7113 109.3737 107.2157 111.3538 110.1597 109.4791 109.3102 110.1358 106.2748 111.3403 109.3821 109.9962 110.0772 109.4082 106.5195 111.2111 110.7997 107.8649 110.5024 109.6443 106.6735 110.701 107.61 110.6702 109.5379 111.8476 106.2848 110.853 110.411 109.1318 110.4253 109.138 106.7784 121.2492 121.8472 116.8619 121.1065 120.3834 118.5099 121.4541 120.195 118.3427 121.7834 118.8488 119.3676 121.2446 120.344 118.4095 117.5426 119.5877 122.8697 122.583 121.4064 116.0094 124.366 121.6035 114.0173 123.2069 117.6039 119.1449 120.0423 121.7653 118.1279 120.6319 118.3449 121.0204 118.2138 121.3842 120.3984 119.8325 120.8839 119.2835 121.3772 118.6906 119.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 23 23 6 6 5 5 54 54 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 4 4 19 19 4 4 18 18 17 17 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 21 21 3 3 6 6 24 24 27 27 24 24 26 26 25 25 55 55 25 25 56 56 1 1 26 26 27 27 57 57 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 6 6 23 23 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 10 43 44 10 43 44 11 45 46 11 45 46 18 19 18 19 24 54 22 53 3 25 3 25 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 16 41 42 16 41 42 16 41 42 4 43 44 4 43 44 4 43 44 4 45 46 4 45 46 4 45 46 13 47 48 13 47 48 13 47 48 12 47 48 12 47 48 12 47 48 20 49 20 49 21 50 21 50 22 51 22 51 22 52 22 52 21 23 21 23 20 23 20 23 5 53 5 53 26 27 26 27 28 55 28 55 29 56 29 56 1 30 1 30 30 57 30 57 2 29 2 29 2 28 2 28 60.6724 -176.0077 -59.5905 -96.1487 27.1712 143.5884 -61.6073 58.0647 173.7984 95.5598 -144.7683 -29.0345 162.012 -20.4128 7.9293 -174.4955 -176.8719 -1.1768 -178.7936 0.7882 4.4171 -176.8922 -171.3103 7.3805 53.0685 -67.2476 176.8271 -68.4021 171.2819 55.3566 171.3776 51.0615 -64.8638 -53.3553 -177.0351 67.2787 68.9714 -54.7084 -170.3946 -172.5332 63.7869 -51.8992 -71.8999 50.2779 167.5099 167.7771 -70.0451 47.1869 49.1997 171.3775 -71.3905 71.9711 -167.1283 -49.9968 -169.8697 -48.969 68.1625 -50.2039 70.6967 -172.1718 -55.2206 66.2301 -177.2496 64.8585 -173.6909 -57.1705 -179.6859 -58.2352 58.2851 55.9699 177.8502 -65.4843 179.0993 -59.0205 57.6451 -64.5356 57.3447 174.0102 -55.7319 -179.2217 63.4732 -179.2246 57.2856 -60.0195 65.122 -58.3678 -175.6729 57.6891 -60.8184 -178.3893 -63.493 177.9995 60.4286 179.7413 61.2338 -56.3371 54.5189 177.217 -65.7115 -67.4252 55.2729 172.3444 176.1671 -61.1349 55.9367 -54.965 -177.6548 65.2616 -176.4413 60.8689 -56.2147 66.8311 -55.8587 -172.9423 176.7107 -3.487 -0.9805 178.8218 -176.8864 2.0505 0.79 179.7269 0.5261 -179.6733 -179.2797 0.5209 -0.1338 179.3599 -179.0898 0.4039 0.1607 -179.8059 -179.6388 0.3946 -0.3546 179.6108 -179.8579 0.1075 179.3514 -0.2514 -0.6133 179.7839 -155.2786 22.2763 25.9903 -156.4548 178.8907 1.8669 1.3716 -175.6523 -179.2257 0.1767 -1.5679 177.8345 -179.5728 -0.2582 -2.4419 176.8728 0.6451 -179.4826 -178.7411 1.1311 -0.9121 178.6125 179.7954 -0.6801 -179.9733 0.4894 0.1523 -179.3849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 29403 NPrTT= 146779 LenC2= 18745 LenP2D= 56905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 5.10D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00358 0.00414 0.00421 0.00495 0.00512 0.00623 0.00712 0.01306 0.01375 0.01456 0.01483 0.01583 0.01616 0.01622 0.01697 0.01731 0.01765 0.01802 0.01823 0.01902 0.01916 0.01933 0.01950 0.01953 0.01956 0.01962 0.01967 0.01971 0.01983 0.01996 0.02021 0.02112 0.02329 0.02499 0.03361 0.03472 0.03717 0.03817 0.04014 0.04107 0.04406 0.04513 0.04630 0.04669 0.04716 0.04775 0.04867 0.05119 0.05361 0.05711 0.05812 0.05984 0.06117 0.06677 0.07214 0.07523 0.08004 0.08029 0.08086 0.08200 0.08209 0.08412 0.08448 0.08475 0.08762 0.09027 0.09161 0.09539 0.10704 0.12019 0.12252 0.12600 0.13111 0.15035 0.15104 0.15336 0.15991 0.15999 0.16000 0.16003 0.16006 0.16101 0.16167 0.16599 0.16776 0.19571 0.19792 0.21360 0.22007 0.22095 0.22434 0.22922 0.23269 0.23755 0.23894 0.24207 0.24630 0.24875 0.24998 0.25011 0.25098 0.25150 0.25451 0.25563 0.25728 0.26108 0.26241 0.26689 0.26980 0.27104 0.27464 0.27598 0.27639 0.27904 0.30603 0.32475 0.32585 0.32606 0.32610 0.32662 0.32700 0.32740 0.32751 0.32790 0.32799 0.32833 0.32865 0.32877 0.32887 0.32914 0.32932 0.32976 0.33013 0.33158 0.33525 0.33711 0.33962 0.34235 0.34260 0.34362 0.34469 0.34499 0.34575 0.35099 0.37270 0.37771 0.38421 0.39925 0.40498 0.41004 0.41319 0.42128 0.42755 0.43392 0.43902 0.44221 0.44529 0.45304 0.45818 0.45950 0.49037 0.57517 0.62357 0.65525 RFO step: Lambda=-6.98731335D-08. 1 2 0.00039374 0.00000017 0.00000017 0.00000016 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 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 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 3.42597 3.41705 2.38569 2.79568 2.79310 2.64638 2.62612 2.49939 2.64601 1.94949 2.95386 2.94703 2.95066 2.95082 2.92612 2.09853 2.09321 2.92324 2.09578 2.10013 2.93260 2.09027 2.09469 2.92465 2.09573 2.09546 2.92234 2.09544 2.09276 2.92273 2.09239 2.09512 2.07726 2.09546 2.09529 2.07898 2.09207 2.09791 2.71062 2.71900 2.65182 2.06566 2.64179 2.06660 2.68721 2.07508 2.69685 2.06937 2.75166 2.10098 2.85456 2.68002 2.67980 2.66257 2.06905 2.65902 2.06727 2.66661 2.66889 2.06671 1.93638 2.15296 2.14661 2.02746 2.10879 2.09526 2.07572 1.89163 1.95025 1.92074 1.92494 1.89006 1.88546 1.98521 1.88385 1.93636 1.89204 1.90724 1.85385 1.98632 1.90680 1.88900 1.92185 1.89544 1.85988 1.98160 1.93418 1.89748 1.89284 1.88874 1.86496 1.96401 1.90627 1.91081 1.89623 1.91283 1.87132 1.94486 1.92270 1.90863 1.90833 1.92255 1.85466 1.93906 1.91209 1.91965 1.92307 1.91078 1.85748 1.93705 1.93139 1.89518 1.91058 1.92167 1.86666 1.93855 1.87895 1.92897 1.91265 1.94461 1.85713 1.93794 1.92599 1.90267 1.92719 1.90318 1.86513 2.12647 2.11819 2.03820 2.11435 2.10418 2.06444 2.12209 2.09887 2.06189 2.12470 2.07409 2.08430 2.11722 2.09987 2.06603 2.04976 2.09929 2.13414 2.12578 2.12633 2.03107 2.16502 2.12474 1.99317 2.15354 2.04917 2.07968 2.09646 2.12207 2.06349 2.10473 2.06690 2.11150 2.06655 2.11599 2.10057 2.09336 2.10865 2.08118 2.11818 2.07373 2.09124 1.02942 -3.12893 -1.08515 -1.79463 0.33020 2.37399 -1.05623 1.03775 3.05928 1.76918 -2.42003 -0.39850 2.75331 -0.41679 -0.03321 3.07988 -3.05926 -0.00740 -3.12891 0.01091 0.08691 -3.07891 -2.96594 0.15143 0.92218 -1.17796 3.08081 -1.20243 2.98061 0.95619 2.98609 0.88595 -1.13847 -0.93178 -3.08762 1.17700 1.20829 -0.94754 -2.96611 -3.01509 1.11227 -0.90631 -1.24601 0.88928 2.93398 2.93188 -1.21602 0.82868 0.86925 3.00453 -1.23395 1.24917 -2.92663 -0.88249 -2.96914 -0.86176 1.18239 -0.88431 1.22307 -3.01597 -0.95967 1.16164 -3.08933 1.13584 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-0.00016 -0.00019 -0.00020 -0.00014 -0.00017 -0.00018 -0.00009 -0.00011 -0.00012 0.00002 -0.00001 0.00001 -0.00002 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 0.00020 0.00019 0.00019 0.00018 0.00018 0.00017 0.00014 0.00013 0.00013 -0.00023 -0.00021 -0.00021 -0.00015 -0.00013 -0.00013 -0.00015 -0.00013 -0.00013 0.00019 0.00020 0.00015 0.00022 0.00023 0.00017 0.00024 0.00024 0.00019 0.00009 0.00007 0.00009 0.00011 0.00009 0.00011 0.00008 0.00006 0.00008 -0.00005 -0.00009 -0.00014 -0.00001 -0.00005 -0.00010 -0.00006 -0.00011 -0.00015 0.00008 0.00019 0.00013 0.00004 0.00015 0.00009 0.00008 0.00019 0.00013 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00005 -0.00002 -0.00002 0.00000 -0.00006 -0.00006 -0.00004 -0.00047 -0.00039 -0.00016 -0.00007 0.00054 0.00041 0.00023 0.00009 -0.00007 0.00011 -0.00016 0.00002 -0.00007 -0.00017 0.00006 -0.00004 0.00024 0.00032 0.00005 0.00014 -0.00017 -0.00025 -0.00007 -0.00015 0.00009 -0.00043 0.00018 -0.00034 0.00059 0.00053 0.00035 0.00028 -0.00003 0.00001 0.00004 0.00008 0.00004 0.00001 -0.00003 -0.00006 0.00002 -0.00004 -0.00002 -0.00007 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00003 0.00005 0.00003 -0.00003 -0.00001 -0.00001 0.00002 3.42589 3.41698 2.38562 2.79575 2.79315 2.64645 2.62609 2.49938 2.64634 1.94947 2.95388 2.94699 2.95070 2.95079 2.92614 2.09851 2.09320 2.92324 2.09579 2.10013 2.93258 2.09027 2.09468 2.92469 2.09574 2.09547 2.92233 2.09544 2.09277 2.92273 2.09239 2.09511 2.07728 2.09546 2.09525 2.07898 2.09207 2.09791 2.71057 2.71900 2.65187 2.06565 2.64179 2.06661 2.68713 2.07507 2.69688 2.06936 2.75174 2.10096 2.85470 2.67994 2.67982 2.66260 2.06905 2.65900 2.06727 2.66660 2.66893 2.06672 1.93634 2.15281 2.14650 2.02769 2.10875 2.09542 2.07559 1.89168 1.95020 1.92072 1.92492 1.89011 1.88545 1.98524 1.88386 1.93632 1.89205 1.90722 1.85387 1.98631 1.90681 1.88901 1.92187 1.89544 1.85985 1.98154 1.93416 1.89747 1.89287 1.88878 1.86497 1.96396 1.90632 1.91084 1.89625 1.91283 1.87128 1.94491 1.92265 1.90864 1.90833 1.92256 1.85463 1.93905 1.91206 1.91966 1.92308 1.91078 1.85751 1.93708 1.93136 1.89509 1.91068 1.92168 1.86664 1.93856 1.87887 1.92896 1.91260 1.94469 1.85716 1.93794 1.92599 1.90270 1.92719 1.90317 1.86512 2.12651 2.11815 2.03819 2.11437 2.10422 2.06438 2.12210 2.09890 2.06186 2.12469 2.07402 2.08439 2.11721 2.09988 2.06603 2.04977 2.09935 2.13407 2.12582 2.12634 2.03102 2.16506 2.12496 1.99290 2.15353 2.04914 2.07971 2.09649 2.12206 2.06348 2.10468 2.06698 2.11147 2.06655 2.11602 2.10054 2.09339 2.10869 2.08110 2.11819 2.07373 2.09122 1.02938 -3.12885 -1.08516 -1.79369 0.33126 2.37495 -1.05619 1.03769 3.05921 1.76824 -2.42106 -0.39954 2.75291 -0.41752 -0.03253 3.08023 -3.05928 -0.00758 -3.12929 0.01107 0.08703 -3.07853 -2.96567 0.15195 0.92202 -1.17815 3.08061 -1.20257 2.98045 0.95601 2.98600 0.88584 -1.13860 -0.93176 -3.08762 1.17701 1.20827 -0.94759 -2.96614 -3.01510 1.11223 -0.90633 -1.24581 0.88947 2.93416 2.93206 -1.21585 0.82885 0.86938 3.00466 -1.23383 1.24894 -2.92684 -0.88270 -2.96929 -0.86189 1.18225 -0.88446 1.22294 -3.01610 -0.95948 1.16184 -3.08919 1.13607 -3.02580 -0.99364 -3.13379 -1.01247 1.01969 0.97555 3.10436 -1.14292 3.12320 -1.03117 1.00474 -1.12963 0.99918 3.03509 -0.95985 -3.09685 1.13897 -3.11782 1.02837 -1.01900 1.14826 -0.98874 -3.03610 1.00172 -1.07200 -3.12264 -1.11145 3.09802 1.04737 3.13223 1.05852 -0.99213 0.95262 3.09546 -1.14444 -1.17700 0.96584 3.00913 3.07426 -1.06609 0.97720 -0.95820 -3.10034 1.13858 -3.08059 1.06046 -0.98380 1.16545 -0.97669 -3.02095 3.10503 -0.05881 -0.00898 3.11036 -3.11195 0.00147 0.00220 3.11563 0.01054 3.13744 -3.10929 0.01761 0.00326 3.13341 -3.11074 0.01941 -0.00479 3.13657 -3.13160 0.00975 -0.00206 3.13977 -3.13242 0.00941 -3.12915 0.01361 0.01220 -3.12823 -2.67537 0.42280 0.48958 -2.69544 3.11990 0.03108 0.02246 -3.06636 -3.12662 0.00387 -0.02655 3.10394 -3.13163 -0.00280 -0.04106 3.08778 0.01084 -3.13176 -3.11937 0.02122 -0.01634 3.11531 3.13838 -0.01316 3.14104 0.00914 0.00044 -3.13146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000010 0.002416 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.860245e-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 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 29 29 28 30 24 14 15 17 6 23 24 54 8 9 10 11 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 16 41 42 43 44 45 46 47 48 18 19 20 49 21 50 22 51 22 52 23 53 25 26 27 28 55 29 56 30 30 57 1.8129 1.8082 1.2625 1.4794 1.478 1.4004 1.3897 1.3226 1.4002 1.0316 1.5631 1.5595 1.5614 1.5615 1.5484 1.1105 1.1077 1.5469 1.109 1.1113 1.5519 1.1061 1.1085 1.5477 1.109 1.1089 1.5464 1.1089 1.1074 1.5466 1.1072 1.1087 1.0992 1.1089 1.1088 1.1001 1.1071 1.1102 1.4344 1.4388 1.4033 1.0931 1.398 1.0936 1.422 1.0981 1.4271 1.0951 1.4561 1.1118 1.5106 1.4182 1.4181 1.409 1.0949 1.4071 1.094 1.4111 1.4123 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 6 5 5 24 8 8 8 9 9 10 7 7 7 12 12 31 7 7 7 13 13 33 7 7 7 14 14 35 7 7 7 15 15 37 8 8 8 16 16 39 9 9 9 16 16 41 4 4 4 10 10 43 4 4 4 11 11 45 12 12 12 13 13 47 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 5 5 22 3 3 6 24 24 26 25 25 28 25 25 29 1 1 26 27 27 30 2 2 28 4 4 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 17 17 23 24 54 54 9 10 11 10 11 11 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 16 41 42 41 42 42 10 43 44 43 44 44 11 45 46 45 46 46 13 47 48 47 48 48 18 19 19 20 49 49 21 50 50 22 51 51 22 52 52 21 23 23 22 53 53 6 25 25 26 27 27 28 55 55 29 56 56 26 30 30 30 57 57 28 29 29 110.9462 123.3554 122.9917 116.1651 120.8248 120.0493 118.9299 108.3825 111.7412 110.0505 110.2908 108.2923 108.0287 113.7443 107.9367 110.9452 108.4062 109.2767 106.2178 113.808 109.2514 108.2317 110.114 108.6009 106.5634 113.5372 110.8205 108.7174 108.4515 108.2167 106.8544 112.5297 109.2213 109.4815 108.6462 109.5972 107.2186 111.4324 110.1625 109.3566 109.3395 110.1541 106.264 111.1002 109.5546 109.9876 110.1838 109.4794 106.4259 110.9847 110.6606 108.586 109.4681 110.1035 106.9516 111.0707 107.6556 110.5219 109.5866 111.4177 106.4057 111.0359 110.3513 109.0152 110.4197 109.044 106.8642 121.8375 121.3636 116.7801 121.1436 120.5608 118.2837 121.587 120.2564 118.1378 121.7363 118.8366 119.4217 121.308 120.314 118.3749 117.4425 120.2806 122.2769 121.7981 121.8298 116.372 124.0466 121.7384 114.2001 123.3886 117.4085 119.1571 120.1184 121.5858 118.2291 120.5922 118.4247 120.9799 118.4046 121.2374 120.3538 119.9406 120.8169 119.2426 121.3626 118.8159 119.8191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 17 17 17 14 14 14 17 17 17 14 14 15 15 23 23 6 6 5 5 54 54 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 4 4 19 19 4 4 18 18 17 17 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 21 21 3 3 6 6 24 24 27 27 24 24 26 26 25 25 55 55 25 25 56 56 1 1 26 26 27 27 57 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 6 6 23 23 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 10 43 44 10 43 44 11 45 46 11 45 46 18 19 18 19 24 54 22 53 3 25 3 25 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 16 41 42 16 41 42 16 41 42 4 43 44 4 43 44 4 43 44 4 45 46 4 45 46 4 45 46 13 47 48 13 47 48 13 47 48 12 47 48 12 47 48 12 47 48 20 49 20 49 21 50 21 50 22 51 22 51 22 52 22 52 21 23 21 23 20 23 20 23 5 53 5 53 26 27 26 27 28 55 28 55 29 56 29 56 1 30 1 30 30 57 30 57 2 29 2 29 2 28 2 58.9813 -179.2747 -62.1744 -102.8248 18.9192 136.0195 -60.5176 59.4586 175.2836 101.3664 -138.6574 -22.8324 157.7529 -23.8803 -1.9027 176.464 -175.283 -0.4243 -179.2732 0.6249 4.9797 -176.4083 -169.9357 8.6763 52.8372 -67.4919 176.5172 -68.8943 170.7766 54.7858 171.0902 50.7611 -65.2298 -53.3871 -176.9073 67.437 69.2301 -54.2901 -169.9457 -172.7517 63.7281 -51.9275 -71.391 50.9518 168.1045 167.9842 -69.673 47.4797 49.8041 172.1469 -70.7004 71.5722 -167.6838 -50.5628 -170.1193 -49.3752 67.7458 -50.6674 70.0766 -172.8024 -54.9851 66.5573 -177.0057 65.0791 -173.3785 -56.9414 -179.5666 -58.0241 58.4129 55.8896 177.8628 -65.4892 178.9397 -59.0871 57.561 -64.7277 57.2455 173.8935 -54.9925 -177.431 65.2662 -178.6373 58.9241 -58.3787 65.7942 -56.6443 -173.9471 57.3896 -61.4318 -178.9218 -63.684 177.4946 60.0046 179.459 60.6377 -56.8523 54.5845 177.3599 -65.5682 -67.4348 55.3405 172.4125 176.1429 -61.0817 55.9902 -54.897 -177.6328 65.2386 -176.5033 60.7609 -56.3677 66.7789 -55.9569 -173.0855 177.9325 -3.3478 -0.5053 178.2144 -178.3326 0.0612 0.1132 178.5069 0.608 179.7557 -178.1401 1.0076 0.1908 179.5407 -178.2358 1.1141 -0.2879 179.6938 -179.4307 0.551 -0.1087 179.91 -179.4709 0.5478 -179.2921 0.8045 0.6887 -179.2147 -153.3214 24.1942 28.0309 -154.4535 178.7589 1.7804 1.2844 -175.6941 -179.1445 0.2213 -1.5198 177.846 -179.4302 -0.1579 -2.3514 176.9209 0.6206 -179.4356 -178.7289 1.2149 -0.9356 178.4961 179.813 -0.7552 179.9704 0.5242 0.0257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 417.18229999999966 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-0.00021 0.00503 -0.00721 0.01530 0.00104 -0.00119 -0.00184 -0.00152 0.00384 -0.00573 -0.00645 -0.00175 0.00007 0.00001 0.00122 -0.00391 -0.00165 0.00045 0.00708 0.00400 -0.00184 -0.00679 -0.00918 0.00895 0.00633 -0.01331 0.01376 0.01646 -0.00119 -0.00044 0.02930 -0.06890 0.01687 -0.03665 0.07646 0.04662 0.02612 -0.06510 -0.00243 -0.00724 0.01741 -0.00569 0.00188 0.00333 -0.00133 -0.00842 0.05982 0.00410 -0.00121 -0.12241 -0.02540 -0.05499 0.02336 0.02961 -0.01342 0.02129 -0.01512 0.01000 0.00243 0.00111 -0.00066 0.00065 -0.01049 -0.04074 0.00865 -0.00259 0.01335 -0.00125 0.00032 0.00087 -0.00017 -0.00397 -0.00713 0.00062 -0.00444 0.01904 -0.00422 -0.01064 -0.01281 -0.01699 -0.14230 -0.00184 -0.07135 -0.14650 -0.00698 -0.06497 0.01809 -0.01078 -0.01168 0.06727 -0.04528 0.00088 0.02965 -0.05831 -0.02940 -0.00021 -0.08372 0.10410 0.59988 0.02330 0.10920 0.09473 -0.13309 0.09795 0.22377 -0.71901 -0.09518 0.03191 0.11193 0.10247 0.09661 -0.02204 0.09148 -0.03080 -0.09317 -0.04217 0.00255 -0.22100 -0.08286 -0.01062 -0.14115 0.10107 -0.12398 0.16094 0.27236 -0.15094 -0.65635 -0.19565 -0.49121 -0.45992 0.07963 -0.00961 -0.26645 -0.05031 0.05433 0.10085 0.06515 -0.29780 -0.17644 0.42235 0.04388 0.42587 0.34558 0.41953 -0.11996 -0.59603 -0.05840 -0.11278 -0.05307 -0.32287 0.06528 -1.54747 -0.14333 -0.72311 -0.54085 -0.93778 -0.81655 0.34587 -0.35201 0.36535 0.38585 -0.92243 1.07036 0.88097 -0.71735 0.47824 -0.66966 0.31800 0.35229 0.07777 -0.07795 -0.23030 0.04232 -0.27232 0.42141 -0.02507 -0.01041 -0.06549 -0.46036 -0.08121 0.15617 0.24676 0.74516 0.48597 -0.04525 0.37171 -0.62750 -0.00603 -0.16462 0.06664 0.10762 0.15949 -0.46836 -0.14529 0.08334 0.18591 -1.03595 -0.08272 0.20311 0.13373 0.01428 0.45854 -0.78947 -0.39658 -1.23426 2.23696 0.51420 -0.40158 -0.15238 0.35824 0.13798 0.21976 -0.49283 0.70067 -0.59165 -0.00069 0.55579 0.24409 0.65392 -0.04547 0.56863 0.88460 0.51082 -0.03998 0.17663 0.65441 -0.76435 -0.26201 0.02372 0.28259 -0.52293 0.44067 -0.02361 0.47823 0.25693 0.10404 -0.33970 0.01882 -0.09667 -0.20339 0.41263 0.03122 -0.67439 0.87892 -0.10141 0.24289 -1.13208 -0.96301 -1.12986 -0.13364 0.36416 1.00422 -0.11022 -0.07009 -0.01581 -0.02560 -0.35175 -0.55104 0.01280 0.07312 0.01317 -0.18328 -0.45634 -0.35066 -0.44231 0.19529 -1.71567 -0.86808 -0.49245 0.22148 0.01718 -0.03970 2.08114 1.35309 -0.13637 -0.07994 -0.31065 1.51482 0.34761 0.11509 0.25500 0.33314 0.03308 1.04769 2.62837 0.35586 0.00522 -0.08956 -0.14115 0.03447 -0.14369 0.18767 -0.03268 -0.00819 -0.00491 -0.03885 0.06236 -0.07882 -0.22220 0.15164 -0.05198 -0.00051 -0.00009 0.02696 -0.00429 -0.10338 -0.00547 0.13580 -0.02229 0.00349 -0.00091 -0.00020 -0.00034 -0.01156 -0.00013 0.01529 0.00887 -0.00638 0.00036 -0.00024 0.00045 -0.01148 0.09044 -0.00519 0.01064 -0.02450 -0.00956 0.00814 -0.04711 0.02939 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -8.1470 2.1451 2.1108 8.6851 -182.5505 -194.0330 -190.2671 6.6934 -5.5582 1.3521 6.3997 -5.0828 -1.3169 6.6934 -5.5582 1.3521 -681.6513 -144.0367 -34.8919 -127.1358 -97.8133 -77.7997 -74.2060 -27.3607 -6.4870 -30.7882 -48295.8003 -1608.2065 -1946.0539 -2715.3554 -704.5732 -2201.6331 -123.8920 254.2502 -121.2309 -8375.3227 -7900.2501 -605.1070 -136.7395 168.2547 -703.2644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.18229999999966 AuxInfo=1/0/N:16,12,13,20,21,27,18,19,29,8,9,10,11,14,15,26,23,22,25,17,30,28,24,7,2,1,5,6,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,30.1/rA:57ClClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s7;s8;s9;s4s10;s4s11;s12s13;s4;s17;s17;s18;s19;s20s21;s5s22;s3s6;s24;s25;s25;s1s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s23;s6;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5147047 0.0265785 0.0259878 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= 315 315 316 316 317 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 29403 NPrTT= 146779 LenC2= 18685 LenP2D= 56760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 5.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 315 316 316 316 317 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -2088.02243632820 -2087.28270776689 0.739728561310 -2087.96577475492 -0.683066988031 -2088.50890627525 -0.543131520328 -2088.54416595710 -0.035259681852 -2088.58788555784 -0.043719600747 -2088.59577224591 -0.007886688062 -2088.59754447374 -0.001772227833 -2088.59770675812 -0.000162284381 -2088.59773309854 -0.000026340414 -2088.59763270961 0.000100388923 -2088.59764549551 -0.000012785902 -2088.59763651058 0.000008984938 -2088.59764787175 -0.000011361169 -2088.59764852730 -0.000000655552 -2088.59764854941 -0.000000022117 -2088.59764855094 -0.000000001523 -2088.59764855117 -0.000000000227 -2088.59764855123 -0.000000000065 -2088.59764855126 -0.000000000025 -2088.59764855 20 2.079981196468e+03 -1.050453251312e+04 3.534945761318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433804 IEndB= 433804 NGot= 402653184 MDV= 402373291 LenX= 402373291 LenY= 402235950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20528717e+00 8.43936054e-01 8.30437295e-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 52 53 54 55 56 57 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 -0.000016073 -0.000393115 -0.001151824 -0.001246431 -0.000450092 0.000035770 0.004367780 0.019261888 0.020181925 0.000534903 0.000408101 -0.001602210 0.000359939 0.000171986 0.000683230 0.003522870 -0.004004236 -0.005638041 -0.000432847 0.001719024 0.000183801 -0.000310870 -0.000162350 0.000280433 0.000237456 -0.001164171 0.000492509 0.001120230 -0.000218059 0.000357050 -0.000150801 -0.000399448 -0.000382112 -0.000193635 0.000098321 -0.000298626 0.000000431 0.000704425 -0.000621657 0.001282221 0.000145262 0.000726097 0.000000054 -0.000499810 -0.000330060 0.000519152 -0.000335979 0.000729646 -0.002598718 -0.001845477 0.000182969 -0.000461469 -0.000735476 -0.000565126 -0.002012189 0.000734318 0.001452474 0.000192035 0.000577430 0.000551634 0.000766537 -0.000052316 0.000063865 0.000927861 0.000180314 -0.000753277 -0.000297829 -0.000903705 -0.000606237 -0.005885706 -0.013912686 -0.014353751 -0.004258036 -0.000790292 0.004312442 -0.001327202 -0.001323110 -0.002817081 0.002558891 -0.000022552 -0.002893860 -0.000255593 0.000986428 0.003269580 -0.001221912 -0.000449676 0.000306766 0.003503386 0.000751198 -0.001879990 0.000060123 0.000076000 0.000118415 -0.000274866 -0.000467299 0.000224063 -0.000217576 -0.000367511 -0.000067401 -0.000297616 0.000420515 0.000525169 0.000002338 0.000063163 -0.000050961 0.000483189 0.000085813 -0.000230969 0.000437673 0.000148179 -0.000152020 -0.000573101 0.000349161 -0.000045605 -0.000030059 0.000036214 -0.000027879 0.000145695 0.000051222 0.000135274 0.000113827 -0.000158288 -0.000232287 -0.000000600 0.000011402 -0.000032832 0.000139198 0.000226066 -0.000368386 0.000930344 0.000091184 -0.000126956 -0.000024632 -0.000394111 0.000441987 -0.000905595 0.000354795 -0.000454132 0.000066182 -0.000141549 -0.000130800 0.000125423 0.000006977 0.000179510 0.000336854 0.000918124 0.000371889 -0.000082694 -0.000366542 -0.000413974 0.000102804 0.000353314 0.000095197 -0.000070249 -0.000008971 -0.000153279 0.000060669 0.000400284 0.000503813 0.000364790 0.000363703 -0.000200827 -0.000499796 -0.000129299 0.000687684 0.000091305 0.000036213 -0.000037431 0.000291936 -0.000034904 -0.000473603 0.020181925 0.002895745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2088.59894375896 -2088.59895980456 -0.000016045600 -2088.59895868999 0.000001114566 -2088.59896000396 -0.000001313967 -2088.59896001665 -0.000000012690 -2088.59896002920 -0.000000012554 -2088.59896003017 -0.000000000971 -2088.59896003017 0.000000000004 -2088.59896003008 0.000000000089 -2088.59896003 9 2.080070462880e+03 -1.049823763153e+04 3.531790400042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433804 IEndB= 433804 NGot= 402653184 MDV= 402373291 LenX= 402373291 LenY= 402235950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -100.718490 -100.718112 -18.736508 -14.064945 -14.033607 -14.028141 -10.007481 -9.990044 -9.989377 -9.955910 -9.943368 -9.942769 -9.941310 -9.939690 -9.938966 -9.937588 -9.929330 -9.919024 -9.910472 -9.909133 -9.903615 -9.903035 -9.902985 -9.902462 -9.902019 -9.898046 -9.897006 -9.895349 -9.894761 -9.894677 -9.197403 -9.197025 -7.023526 -7.023137 -7.009346 -7.009050 -7.008773 -7.008320 -0.962246 -0.915258 -0.878202 -0.843126 -0.793769 -0.788481 -0.779456 -0.771955 -0.760097 -0.717989 -0.702425 -0.700781 -0.688423 -0.681598 -0.674934 -0.673075 -0.637558 -0.605434 -0.588016 -0.586868 -0.575960 -0.560064 -0.551609 -0.546131 -0.542548 -0.528525 -0.512508 -0.496736 -0.492117 -0.473316 -0.468066 -0.455271 -0.443087 -0.432427 -0.430927 -0.424636 -0.415644 -0.412804 -0.405735 -0.404259 -0.402162 -0.395939 -0.393159 -0.390846 -0.380393 -0.378816 -0.377552 -0.372611 -0.367204 -0.360190 -0.353509 -0.348558 -0.342365 -0.337550 -0.336280 -0.334089 -0.329107 -0.325785 -0.318776 -0.315053 -0.308557 -0.305490 -0.300019 -0.297512 -0.295406 -0.291214 -0.289919 -0.273537 -0.271979 -0.266857 -0.260546 -0.256483 -0.247114 -0.233344 -0.230661 -0.227776 -0.213087 -0.204476 -0.162754 -0.090983 -0.066985 -0.061750 -0.052229 -0.037339 -0.001902 0.007277 0.015340 0.045358 0.061761 0.069461 0.075599 0.079452 0.079635 0.085474 0.087628 0.097227 0.099080 0.102143 0.106471 0.111715 0.112684 0.117204 0.119243 0.123129 0.128162 0.130499 0.135695 0.138495 0.143591 0.145239 0.154248 0.155146 0.159298 0.165547 0.171689 0.173545 0.177494 0.178789 0.181503 0.183715 0.188269 0.190047 0.192747 0.195291 0.200966 0.204531 0.208085 0.211031 0.216208 0.220888 0.222992 0.231705 0.234576 0.246466 0.248535 0.252050 0.261928 0.266414 0.268855 0.273527 0.274916 0.280491 0.282009 0.285440 0.291090 0.293703 0.295754 0.302077 0.307886 0.313453 0.314790 0.321826 0.324343 0.328296 0.333461 0.337522 0.338272 0.343549 0.344739 0.346704 0.350292 0.356995 0.360803 0.363334 0.365814 0.370569 0.373637 0.376051 0.384575 0.385171 0.389424 0.393589 0.395282 0.400157 0.405441 0.408093 0.410052 0.412006 0.422421 0.425342 0.430400 0.432560 0.435740 0.440090 0.445272 0.450131 0.456978 0.463266 0.467403 0.476469 0.481820 0.492570 0.497437 0.501736 0.505955 0.510737 0.512316 0.522440 0.526470 0.527846 0.539840 0.546730 0.559741 0.562783 0.574392 0.583030 0.589932 0.595793 0.607868 0.611855 0.614060 0.627098 0.632012 0.639140 0.647403 0.654552 0.659590 0.676069 0.684123 0.693322 0.696068 0.708809 0.715954 0.731337 0.733904 0.735992 0.756867 0.763206 0.776336 0.793278 0.805024 0.814016 0.833828 0.838570 0.848047 0.861030 0.871516 0.891567 0.904850 0.905453 0.922520 0.928415 0.932652 0.945389 0.949192 0.951128 0.957404 0.964501 0.973183 0.976455 0.990192 1.007864 1.023773 1.031615 1.032785 1.036215 1.049524 1.051722 1.061961 1.078656 1.088666 1.103677 1.111153 1.118926 1.126283 1.131709 1.136094 1.146757 1.154884 1.159583 1.164572 1.176409 1.182112 1.193845 1.213149 1.214657 1.240085 1.249738 1.265080 1.291288 1.293297 1.300267 1.338975 1.375890 1.390022 1.417458 1.420398 1.425454 1.462166 1.479105 1.525980 1.542287 1.564416 1.687038 5.843743 5.846599 5.880462 5.885115 5.908665 5.944733 8.735279 8.895417 22.233457 22.293825 22.448858 22.473316 22.532112 22.537236 22.548402 22.569870 22.573620 22.596214 22.598709 22.607854 22.615594 22.630899 22.666296 22.670084 22.671823 22.672211 22.688856 22.693870 22.699156 22.744486 22.756598 22.787349 31.434759 31.539561 31.553043 41.556170 217.631029 217.808349 137.016862 137.016866 29.117460 22.045022 22.046808 22.046751 15.956748 15.955917 15.955845 15.957474 15.953709 15.954113 15.953765 15.957468 15.957416 15.954671 15.954379 15.960116 15.954657 15.954354 15.954475 15.956455 15.954397 15.954441 15.956550 15.957375 15.958085 15.957300 15.958843 15.957646 21.398262 21.398244 20.478775 20.478747 20.497809 20.497723 20.498098 20.498216 2.251871 2.381566 1.774327 1.940973 1.963650 2.673236 1.756767 1.641083 1.676763 1.470143 1.608090 1.686913 1.952412 1.830898 1.592477 1.440536 1.591502 1.692836 1.522168 1.466378 1.585398 1.549014 1.400983 1.546460 1.581422 1.575484 1.377417 1.258962 1.282696 1.487712 1.142781 1.482625 1.478707 1.417419 1.095050 1.276089 1.495415 1.149318 1.288639 1.690062 1.128513 1.098420 1.319432 1.157647 1.197152 1.366276 1.240112 1.194556 2.059304 1.227759 1.209968 1.778407 1.313529 1.652393 1.222756 1.301080 1.452435 1.319887 1.245666 1.314195 1.968532 1.220186 1.220588 1.324695 1.601455 2.234176 1.337062 1.355252 2.534151 1.339046 1.371585 1.404598 1.562587 1.877317 1.857287 1.139718 1.723015 2.386893 1.719519 1.740028 1.513780 1.747002 2.643054 1.359410 2.060396 2.901755 1.787466 1.422940 1.196969 1.212937 1.084563 1.951863 1.191614 1.175254 1.705835 1.546907 1.100797 1.244974 1.325754 1.227484 1.311468 1.292821 1.323791 1.237463 1.386793 1.132903 1.330771 1.312341 1.196234 1.329910 1.409963 1.664320 1.628053 1.266153 1.336392 1.364111 1.238200 1.410060 1.331550 1.364540 1.239244 1.209067 1.279565 1.374533 1.339366 1.452747 1.391791 1.280525 1.298693 1.296520 1.263504 1.356845 1.857841 1.448568 1.299740 1.508958 1.432596 1.432366 1.573077 1.697461 1.450308 1.738381 1.476278 1.349556 1.473105 1.649973 1.447286 1.411918 1.616300 1.748711 1.700003 1.441435 1.540657 1.727004 1.601312 1.986067 1.755388 1.923494 1.888601 1.626546 1.792438 1.685692 2.040813 1.650804 1.719257 1.637297 1.984569 1.679882 2.030997 2.056898 1.781271 2.303242 2.103299 1.869750 2.076169 2.068915 1.933401 1.972387 2.004925 2.120854 1.801164 2.244078 2.301025 2.260921 2.235997 2.276414 2.103890 2.584907 1.910303 2.330074 2.161956 1.710629 2.513880 2.138437 2.040236 2.283686 2.663905 2.198652 2.277841 2.352478 2.400442 1.891552 2.166925 2.063741 2.212239 2.130415 2.473345 2.775850 2.543646 2.525333 2.117918 2.387348 2.467177 2.907628 2.500345 2.585954 2.774440 2.510708 2.433033 2.461659 2.395073 3.144472 2.420843 2.286710 2.294468 2.059863 2.183991 2.383872 2.396966 2.161113 2.235849 2.543205 2.755545 2.893756 2.800747 2.800055 2.697209 2.676718 2.917026 2.926756 2.853978 2.918883 2.788880 2.896244 2.871112 2.959836 2.869587 2.978193 2.943123 2.960451 2.924809 3.026403 3.024202 3.012835 3.013476 2.939903 3.020557 3.003774 3.140402 2.973890 2.672345 2.626332 2.808497 3.003641 2.846519 2.729963 2.834113 2.765870 3.103757 2.758444 2.746572 2.778539 2.751179 2.806122 2.941403 3.067730 2.704680 2.723910 2.918710 2.782511 2.798288 2.908089 3.289550 3.073544 2.899849 2.882721 3.015513 2.943818 2.922332 2.995512 3.602856 3.333909 4.092967 5.145684 16.525120 16.519386 16.515464 16.576434 16.579334 16.512501 34.833027 34.909341 57.410179 57.412597 57.420097 57.410274 57.411756 57.405849 57.413468 57.403296 57.406681 57.410268 57.397961 57.407250 57.406432 57.389442 57.389365 57.395212 57.381304 57.381302 57.390670 57.391895 57.386277 57.400546 57.383356 57.381706 80.092890 80.050053 80.067720 105.844904 561.851497 562.045122 2.080070462880D+03 PT11203S 2018-04-27T16:58:30.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74384 1.22400 0.97485 1.00991 1.09267 0.92356 1.80206 1.79973 1.78547 0.22721 0.22787 0.22871 0.91633 0.88139 0.70312 0.92814 0.91511 0.63183 0.74384 1.22400 0.97483 1.00997 1.09326 0.92152 1.78356 1.80002 1.80367 0.22882 0.22781 0.22703 0.67920 0.88541 0.93755 0.59238 0.91808 0.95104 1.13259 0.85912 0.97926 0.86674 1.30651 1.01977 1.02393 0.44586 0.30531 0.30727 1.15916 0.83110 0.81278 0.73688 0.94443 1.08064 1.04909 0.04906 0.24935 0.21438 1.15991 0.83009 0.90095 0.79219 0.82072 1.03437 1.00137 -0.03797 0.23823 0.21472 1.15923 0.83104 0.83461 0.73273 0.92954 1.06029 1.08915 0.14562 0.29902 0.32720 1.17439 0.81401 0.72108 0.50955 0.85221 0.85541 0.85413 -0.09069 -0.10448 -0.09695 1.17430 0.81416 0.71995 0.66020 0.87099 0.90322 0.88237 0.11801 0.19204 0.16504 1.17431 0.81413 0.72120 0.66323 0.89536 0.87595 0.88039 0.18179 0.15920 0.13365 1.17428 0.81413 0.72088 0.65899 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74384 1.22400 0.97484 1.00990 1.09262 0.92354 1.80156 1.79992 1.78582 0.22723 0.22786 0.22865 0.91014 0.88388 0.70791 0.91779 0.91882 0.63599 0.74384 1.22400 0.97482 1.00996 1.09322 0.92142 1.78317 1.80039 1.80373 0.22882 0.22778 0.22701 0.67451 0.89026 0.93859 0.58286 0.92489 0.95090 1.13254 0.85915 0.97744 0.85686 1.30569 1.02882 1.03471 0.43500 0.29484 0.30499 1.15912 0.83114 0.81063 0.73038 0.94729 1.09833 1.03814 0.05330 0.26754 0.19955 1.15990 0.83011 0.89982 0.78780 0.82268 1.04925 0.98956 -0.03944 0.23706 0.21915 1.15922 0.83104 0.83464 0.73070 0.92897 1.05652 1.09728 0.14531 0.29058 0.33653 1.17439 0.81401 0.72111 0.50842 0.85259 0.85615 0.85415 -0.08816 -0.10302 -0.09845 1.17430 0.81416 0.71982 0.66101 0.87375 0.90001 0.88190 0.12632 0.18377 0.16530 1.17431 0.81413 0.72117 0.66227 0.89378 0.87550 0.88284 0.17761 0.15835 0.13802 1.17429 0.81413 0.72097 0.65886 0.88535 0.89461 0.88227 0.14521 0.15573 0.15793 1.17430 0.81411 0.72136 0.66469 0.89362 0.87772 0.88714 0.17111 0.14731 0.14309 1.17429 0.81423 0.72128 0.63710 0.88801 0.88363 0.88324 0.14009 0.15140 0.12393 1.17429 0.81424 0.72104 0.63648 0.87297 0.90020 0.88347 0.09982 0.15281 0.15668 1.17429 0.81414 0.72830 0.67023 0.89584 0.87994 0.86423 0.14635 0.13627 0.15234 1.17429 0.81416 0.72779 0.67194 0.87191 0.90023 0.87083 0.14455 0.17806 0.12744 1.17431 0.81427 0.72343 0.62345 0.88140 0.87654 0.89365 0.14122 0.11360 0.14480 1.17443 0.81409 0.76858 0.31096 0.83462 0.87670 0.84865 -0.07113 -0.07709 0.04413 1.17430 0.81411 0.74373 0.53513 0.91915 0.86479 0.85542 0.08671 0.15346 0.22649 1.17431 0.81408 0.74494 0.54103 0.91024 0.87721 0.84665 0.07443 0.17889 0.20309 1.17440 0.81399 0.75070 0.56931 0.91721 0.86886 0.82013 0.11957 0.18426 0.19045 1.17439 0.81398 0.75287 0.57979 0.92562 0.86080 0.81931 0.11068 0.15655 0.19715 1.17430 0.81403 0.75348 0.40165 0.89144 0.88052 0.85426 -0.10699 -0.13228 -0.00114 1.17438 0.81406 0.76652 0.51524 0.91406 0.86113 0.82373 0.07167 0.23886 0.21527 1.17448 0.81407 0.78786 0.22249 0.88738 0.81048 0.80528 0.11255 0.10973 0.10907 1.17437 0.81393 0.75640 0.46045 0.89800 0.79845 0.90558 -0.03343 0.17156 -0.24936 1.17435 0.81400 0.74922 0.54961 0.89387 0.79626 0.93275 0.09607 0.19855 0.13823 1.17439 0.81403 0.75600 0.56377 0.89645 0.77689 0.93558 0.07354 0.19774 0.17938 1.17445 0.81393 0.74142 0.67218 0.91858 0.83718 0.79102 -0.01292 0.20774 -0.06667 1.17439 0.81408 0.75534 0.51848 0.92196 0.78758 0.90585 0.06600 0.17699 0.07334 1.17447 0.81395 0.74542 0.65831 0.77309 0.83784 0.93284 -0.02761 0.20532 -0.01753 0.51367 0.28656 0.51788 0.28056 0.51475 0.27939 0.51320 0.29161 0.51475 0.27486 0.51257 0.26510 0.51264 0.26200 0.51263 0.28403 0.51528 0.28614 0.51457 0.28575 0.51458 0.28705 0.51539 0.27806 0.51824 0.26656 0.51513 0.25909 0.51537 0.24818 0.51761 0.26552 0.51530 0.27766 0.51332 0.29935 0.51830 0.26412 0.51776 0.26613 0.51612 0.26711 0.51126 0.21273 0.51408 0.28656 0.49464 0.21904 0.51126 0.23032 0.50790 0.20920 0.51002 0.22688 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 52 53 54 55 56 57 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C C C 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 H -0.014319 -0.000174 -0.230053 -0.135415 0.044125 -0.410769 0.508819 -0.500354 -0.497984 -0.489356 -0.494440 -0.417205 -0.412001 -0.461942 -0.481184 -0.386671 0.476057 -0.373278 -0.364870 -0.408885 -0.391144 0.470729 -0.394923 0.166599 0.304066 -0.342908 -0.367777 -0.076908 -0.194006 -0.096096 0.199778 0.201559 0.205864 0.195189 0.210394 0.222324 0.225367 0.203342 0.198587 0.199680 0.198371 0.206543 0.215200 0.225780 0.236458 0.216873 0.207043 0.187332 0.217584 0.216118 0.216772 0.276009 0.199359 0.286324 0.258420 0.282901 0.263096 0.00000 -3.12639465e+00 8.60478378e-01 7.24807671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9465 2.1871 1.8423 8.4454 -183.6110 -192.9652 -189.6615 6.9604 -5.9567 1.8623 5.1349 -4.2193 -0.9156 6.9604 -5.9567 1.8623 -703.2716 -134.0821 -40.0208 -126.6192 -91.3904 -78.3226 -72.9840 -26.8643 -4.8364 -26.6086 -49309.1164 -1497.7441 -1870.6475 -2561.8536 -707.9646 -2051.7017 -134.8898 223.9554 -131.5732 -8468.2322 -7995.1843 -572.0406 -114.1983 160.2774 -662.2092 0 -2088.59896 6.172E-9 2.333E-5 3.8176692,-3.1369429,-0.6807263,5.1749138,-4.4286647,1.3845789 C01 [X(C24H27Cl2N3O1)] -3.1263947 0.8604784 0.7248077 @ -0.000008108 0.000008117 -0.000016910 -0.000008419 -0.000003069 -0.000006952 -0.000016227 -0.000014508 0.000029171 0.000004881 -0.000015324 0.000019958 0.000038017 0.000029991 0.000014329 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0.000005273 0.000000460 -0.000004817 -0.000009184 0.000000343 -0.000001188 -0.000013263 -0.000000159 -0.000007718 0.000008019 -0.000001395 -0.000006860 -0.000001335 0.000000472 0.000006384 -0.000006876 0.000000057 0.000011775 -0.000006974 0.000001198 -0.000007562 0.000011006 -0.000000389 -0.000003078 0.000007792 0.000001438 -0.000011849 -0.000007627 0.000001187 -0.000014976 -0.000000344 0.000011617 -0.000008554 0.000008501 -0.000000180 0.000003825 0.000016389 0.000000047 0.000014673 -0.000004773 0.000000367 0.000011985 -0.000001611 -0.000000069 -0.000011933 0.000002134 -0.000000736 -0.000004183 -0.000007271 0.000003797 0.000012926 -0.000005600 -0.000000385 -0.000006749 0.000008404 -0.000011687 0.000011197 -0.000004182 0.000000558 -0.000003403 0.000010964 -0.000008844 0.000011125 -0.000015487 0.000019755 0.000000076 -0.000022277 0.000002962 0.000005263 -0.000001284 0.000008404 -0.000012411 0.000001337 0.000008089 -0.000008337 0.000004642 417.18229999999966 AuxInfo=1/0/N:16,12,13,20,21,27,18,19,29,8,9,10,11,14,15,26,23,22,25,17,30,28,24,7,2,1,5,6,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,30.1/rA:57ClClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s7;s8;s9;s4s10;s4s11;s12s13;s4;s17;s17;s18;s19;s20s21;s5s22;s3s6;s24;s25;s25;s1s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s23;s6;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000286045 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H27Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 417.18229999999966 0 1 AuxInfo=1/0/N:16,12,13,20,21,27,18,19,29,8,9,10,11,14,15,26,23,22,25,17,30,28,24,7,2,1,5,6,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,30.1/rA:57ClClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s7;s8;s9;s4s10;s4s11;s12s13;s4;s17;s17;s18;s19;s20s21;s5s22;s3s6;s24;s25;s25;s1s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s23;s6;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13288.inp" -scrdir="/scratch/" chk=000286045-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 000286045 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 (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| 0.000474 0.000110 0.066905 0.022678 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.611106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2797.7778307044 370 852 370 117 117 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 57 57 57 1.00e+00 60 F C24H27Cl2N3O 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 0 0 0 0 0 0 417.18229999999966 AuxInfo=1/0/N:16,12,13,20,21,27,18,19,29,8,9,10,11,14,15,26,23,22,25,17,30,28,24,7,2,1,5,6,4,3/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,30.1/rA:57ClClO1NN2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s7;s8;s9;s4s10;s4s11;s12s13;s4;s17;s17;s18;s19;s20s21;s5s22;s3s6;s24;s25;s25;s1s26;s27;s2s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s19;s20;s21;s23;s6;s26;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5147047 0.0265785 0.0259878 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= 29403 NPrTT= 146779 LenC2= 18685 LenP2D= 56760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 5.22D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 315 315 316 316 316 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -2088.02533996569 -2087.31213559069 0.713204374993 -2087.98150325950 -0.669367668803 -2086.78843388304 1.193069376461 -2088.56266108213 -1.774227199092 -2088.55000659497 0.012654487160 -2088.52407473606 0.025931858906 -2088.59639729763 -0.072322561565 -2088.59817599892 -0.001778701289 -2088.59830808561 -0.000132086691 -2088.59834295250 -0.000034866895 -2088.59874505806 -0.000402105561 -2088.59875373318 -0.000008675112 -2088.59874453697 0.000009196206 -2088.59876004797 -0.000015510996 -2088.59876071300 -0.000000665029 -2088.59876073569 -0.000000022696 -2088.59876073693 -0.000000001237 -2088.59876073716 -0.000000000229 -2088.59876073711 0.000000000051 -2088.59876074 20 2.080071489360e+03 -1.049823866564e+04 3.531790584838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434416 IEndB= 434416 NGot= 402653184 MDV= 402372679 LenX= 402372679 LenY= 402235338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652240 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= 530000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.34D+03 3.75D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 7.42D+02 8.85D+00. 171 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.45D+00 1.05D-01. 171 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.80D-03 3.68D-03. 105 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 3.66D-07 5.18D-05. 19 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.57D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 5.89D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 811 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 395.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 725.278 29.547 279.846 -28.564 17.643 182.843 1138.187 106.270 600.488 -76.364 68.883 318.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11954.400S 2018-04-27T17:48:37.000+02:00 -100.71848 -100.71810 -18.73651 -14.06495 -14.03361 -14.02812 -10.00749 -9.99004 -9.98937 -9.95592 -9.94337 -9.94277 -9.94131 -9.93969 -9.93897 -9.93759 -9.92933 -9.91901 -9.91048 -9.90914 -9.90361 -9.90304 -9.90299 -9.90246 -9.90203 -9.89802 -9.89699 -9.89534 -9.89474 -9.89466 -9.19739 -9.19702 -7.02351 -7.02313 -7.00934 -7.00904 -7.00876 -7.00831 -0.96225 -0.91526 -0.87819 -0.84312 -0.79377 -0.78848 -0.77945 -0.77195 -0.76009 -0.71798 -0.70243 -0.70078 -0.68842 -0.68160 -0.67494 -0.67308 -0.63756 -0.60544 -0.58802 -0.58687 -0.57596 -0.56006 -0.55161 -0.54613 -0.54255 -0.52852 -0.51251 -0.49674 -0.49211 -0.47332 -0.46806 -0.45527 -0.44309 -0.43242 -0.43090 -0.42463 -0.41564 -0.41280 -0.40574 -0.40426 -0.40217 -0.39594 -0.39316 -0.39084 -0.38040 -0.37882 -0.37755 -0.37261 -0.36720 -0.36020 -0.35352 -0.34856 -0.34237 -0.33755 -0.33629 -0.33410 -0.32911 -0.32579 -0.31878 -0.31505 -0.30855 -0.30549 -0.30002 -0.29751 -0.29541 -0.29121 -0.28992 -0.27354 -0.27197 -0.26686 -0.26055 -0.25648 -0.24711 -0.23334 -0.23066 -0.22778 -0.21309 -0.20448 -0.16276 -0.09099 -0.06698 -0.06175 -0.05223 -0.03734 -0.00190 0.00728 0.01534 0.04536 0.06176 0.06948 0.07560 0.07945 0.07963 0.08546 0.08763 0.09722 0.09908 0.10215 0.10648 0.11171 0.11268 0.11721 0.11924 0.12312 0.12816 0.13052 0.13570 0.13849 0.14360 0.14524 0.15424 0.15515 0.15929 0.16554 0.17168 0.17354 0.17749 0.17879 0.18150 0.18371 0.18826 0.19004 0.19274 0.19529 0.20096 0.20452 0.20807 0.21104 0.21620 0.22089 0.22298 0.23170 0.23457 0.24647 0.24851 0.25204 0.26192 0.26640 0.26886 0.27353 0.27492 0.28049 0.28201 0.28543 0.29110 0.29369 0.29575 0.30206 0.30789 0.31344 0.31480 0.32181 0.32434 0.32831 0.33348 0.33754 0.33826 0.34355 0.34474 0.34671 0.35029 0.35699 0.36080 0.36334 0.36581 0.37057 0.37361 0.37605 0.38457 0.38517 0.38943 0.39359 0.39530 0.40016 0.40543 0.40811 0.41005 0.41199 0.42242 0.42535 0.43041 0.43257 0.43573 0.44010 0.44526 0.45014 0.45697 0.46326 0.46739 0.47652 0.48182 0.49258 0.49744 0.50174 0.50596 0.51074 0.51232 0.52245 0.52648 0.52784 0.53984 0.54673 0.55974 0.56278 0.57439 0.58301 0.58993 0.59579 0.60785 0.61186 0.61407 0.62709 0.63201 0.63913 0.64740 0.65453 0.65960 0.67609 0.68411 0.69331 0.69607 0.70883 0.71601 0.73134 0.73389 0.73597 0.75683 0.76318 0.77632 0.79338 0.80511 0.81401 0.83384 0.83858 0.84808 0.86103 0.87152 0.89161 0.90489 0.90549 0.92253 0.92842 0.93265 0.94540 0.94926 0.95114 0.95742 0.96451 0.97318 0.97647 0.99020 1.00788 1.02375 1.03161 1.03278 1.03621 1.04953 1.05171 1.06196 1.07865 1.08867 1.10369 1.11116 1.11891 1.12628 1.13171 1.13607 1.14675 1.15489 1.15959 1.16456 1.17642 1.18212 1.19384 1.21313 1.21463 1.24008 1.24972 1.26508 1.29128 1.29328 1.30025 1.33897 1.37589 1.39003 1.41744 1.42037 1.42546 1.46218 1.47911 1.52597 1.54228 1.56439 1.68706 5.84375 5.84662 5.88049 5.88513 5.90868 5.94474 8.73529 8.89543 22.23346 22.29383 22.44887 22.47331 22.53212 22.53724 22.54841 22.56987 22.57362 22.59621 22.59872 22.60786 22.61560 22.63090 22.66630 22.67009 22.67183 22.67222 22.68886 22.69387 22.69916 22.74449 22.75660 22.78735 31.43476 31.53956 31.55306 41.55617 217.63104 217.80836 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 52 53 54 55 56 57 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C C C 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 H -0.014329 -0.000166 -0.230029 -0.134889 0.044126 -0.410802 0.509206 -0.500103 -0.497953 -0.489764 -0.493991 -0.417219 -0.411919 -0.462167 -0.481995 -0.386630 0.476049 -0.373478 -0.364738 -0.408773 -0.391225 0.470718 -0.394869 0.166563 0.303917 -0.342919 -0.367605 -0.076855 -0.194029 -0.096077 0.199638 0.201532 0.205816 0.195088 0.210464 0.222299 0.225353 0.203326 0.198548 0.199654 0.198339 0.206491 0.215231 0.225804 0.236600 0.216966 0.207023 0.187260 0.217594 0.216085 0.216722 0.276043 0.199368 0.286339 0.258407 0.282852 0.263101 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.014329 -0.000166 -0.230029 -0.134889 0.044126 -0.124463 0.509206 -0.098933 -0.097049 -0.057000 -0.065312 -0.019016 -0.007089 -0.021132 -0.028429 0.007653 0.476049 -0.155884 -0.148652 -0.192051 -0.115183 0.470718 -0.195500 0.166563 0.303917 -0.084512 -0.084753 -0.076855 0.069072 -0.096077 0.00000 3.04947042e+00 1.03973421e+00 8.13081848e-01 7.25277613e+02 2.95469402e+01 2.79845648e+02 -2.85644188e+01 1.76432263e+01 1.82842872e+02 -1.3883 0.0015 0.0017 0.0025 1.8720 7.2236 14.6335 16.9879 23.1580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6539 16.7927 22.8372 23.8636 37.6268 52.4442 55.5855 81.4047 86.9371 101.8584 110.1724 137.4332 161.1586 179.5759 183.3255 192.7685 201.4435 215.9608 243.3509 259.9285 267.9371 281.0045 303.4437 312.1738 329.9601 338.9718 369.7184 387.7364 395.5088 408.1088 416.4227 419.4270 425.7999 430.7773 442.3968 448.4272 463.7880 475.2241 493.6672 514.2060 523.6349 534.5485 554.1292 574.7274 601.5135 618.6407 633.8242 658.7450 671.0934 680.7474 705.4242 727.7180 734.8432 752.1441 776.0967 792.7304 799.3449 814.2422 826.6575 837.0077 841.6812 842.3299 872.8484 883.0640 903.1951 908.6610 919.8157 921.8335 925.2866 929.4943 952.8430 976.3990 981.2118 984.9072 992.9552 999.9412 1001.9286 1004.6222 1017.7732 1020.4755 1031.1561 1058.5675 1090.0921 1098.5750 1108.4148 1114.7385 1124.2779 1128.3390 1135.4408 1146.1754 1148.4643 1171.5975 1188.5064 1196.5155 1201.0446 1235.4467 1237.3456 1243.8446 1250.6998 1256.9271 1257.9814 1266.9541 1278.4899 1303.1312 1313.1517 1319.1056 1325.1949 1335.1315 1335.8034 1336.7899 1338.1314 1342.8222 1352.3389 1356.4961 1358.2087 1361.8746 1369.7009 1378.9403 1408.2149 1442.7297 1449.6216 1450.2342 1453.7344 1459.1191 1460.8952 1468.9245 1472.2943 1479.8115 1482.0805 1502.8932 1507.3288 1524.6749 1543.0682 1556.9014 1580.3440 1592.4090 1612.9764 1629.5814 2943.0222 2947.5960 2957.6037 2963.8887 2965.2501 2974.0557 2975.6169 2976.3779 2981.3929 2983.4639 3008.8327 3016.8415 3026.8999 3027.5719 3030.6167 3040.8557 3046.4528 3091.5097 3105.1400 3111.9932 3145.4860 3151.7725 3160.7223 3164.9781 3169.2330 3178.6158 3376.2651 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1.0598 1.0639 1.0630 1.0703 1.0707 1.0628 1.0973 1.0967 1.0981 1.0979 1.1019 1.1025 1.1002 1.0920 1.0917 1.0893 1.0869 1.0916 1.0886 1.0935 1.0940 1.0974 1.0751 0.0008 0.0011 0.0016 0.0025 0.0038 0.0086 0.0081 0.0222 0.0253 0.0315 0.0362 0.0353 0.0819 0.1685 0.2338 0.0872 0.1191 0.0734 0.1574 0.1239 0.0998 0.2311 0.2334 0.3378 0.1824 0.2144 0.2380 0.2300 0.1894 0.4450 0.4400 0.3546 0.3039 0.4257 0.4405 0.3166 0.3533 0.4494 0.4994 0.7817 0.3605 0.4415 0.7914 0.6635 0.5211 0.2968 1.6185 1.5467 0.7996 1.6622 1.3301 1.0810 1.1197 2.9008 0.5240 0.5744 0.5399 0.8027 0.7046 1.3139 0.7657 0.6869 1.0944 0.7153 1.1975 2.6680 0.8357 0.7154 0.8384 1.3245 0.7903 0.7669 1.2481 0.8044 1.6542 1.1164 3.0887 0.9925 1.3944 4.2753 1.2589 1.2539 1.0186 1.2207 1.4216 1.4868 1.7570 2.2852 1.1576 1.1961 1.4038 1.2515 1.3435 1.3041 0.9707 1.5102 1.9298 1.3721 1.3244 1.3100 1.4723 1.2276 1.3014 1.4941 1.4840 1.4780 1.4382 1.3619 1.5284 1.8995 1.5754 1.5942 1.6139 1.5532 4.4264 1.4759 3.4725 6.0897 2.7672 1.3436 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