Gaussian 09 GINC-KIMIK2029 CBGUSER 000202266 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.2701999999998 2 1 AuxInfo=1/0/N:17,18,14,25,26,23,24,21,22,19,20,10,11,6,7,8,4,3,15,16,12,13,9,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:58N4N4CCCCCCCCCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s1;s3;s8;s2s6;s2s7;s5;s5;s1;s9s12;s9s13;s2;s2;s12;s13;s15;s16;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7922.inp" -scrdir="/scratch/" chk=000202266.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202266 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 R61 R62 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 4 6 7 14 10 11 17 18 4 5 8 27 28 29 12 13 30 10 31 32 11 33 34 9 35 36 15 16 37 38 39 40 41 15 19 16 20 42 43 44 21 22 45 46 47 48 49 50 23 51 24 52 25 53 26 54 25 55 26 56 57 58 1.5439 1.5309 1.528 1.51 1.5299 1.5302 1.5111 1.5155 1.5452 1.5771 1.553 1.1139 1.1161 1.12 1.5187 1.5177 1.1062 1.5282 1.1206 1.1266 1.5263 1.13 1.1207 1.5619 1.106 1.1017 1.5184 1.5181 1.1098 1.1212 1.1262 1.1261 1.121 1.4183 1.3881 1.4188 1.3883 1.1012 1.1131 1.1118 1.3877 1.3883 1.1123 1.1123 1.1032 1.1119 1.1077 1.1119 1.4058 1.0874 1.4056 1.0871 1.406 1.0899 1.4057 1.0903 1.3951 1.092 1.3953 1.0918 1.0928 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 10 10 10 11 11 17 4 4 4 5 5 8 1 1 1 3 3 28 3 3 3 12 12 13 1 1 1 10 10 31 1 1 1 11 11 33 3 3 3 9 9 35 8 8 8 15 15 16 2 2 2 6 6 38 2 2 2 7 7 40 5 5 15 5 5 16 1 1 1 42 42 43 9 9 12 9 9 13 2 2 2 45 45 46 2 2 2 48 48 49 12 12 23 13 13 24 15 15 25 16 16 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 6 7 14 7 14 14 11 17 18 17 18 18 5 8 27 8 27 27 3 28 29 28 29 29 12 13 30 13 30 30 10 31 32 31 32 32 11 33 34 33 34 34 9 35 36 35 36 36 15 16 37 16 37 37 6 38 39 38 39 39 7 40 41 40 41 41 15 19 19 16 20 20 42 43 44 43 44 44 12 21 21 13 22 22 45 46 47 46 47 47 48 49 50 49 50 50 23 51 51 24 52 52 25 53 53 26 54 54 25 55 55 26 56 56 23 57 57 24 58 58 108.3984 109.3208 110.0486 107.909 110.169 110.9305 108.5345 110.858 108.9472 110.8761 108.9741 108.6112 108.0254 112.1682 110.9304 109.4885 107.0933 108.9958 114.3437 108.7355 109.1933 109.9772 108.964 105.2297 105.9873 106.8232 111.697 106.9795 112.0107 112.9152 113.6848 109.2949 109.4914 111.0589 108.6777 104.1947 113.751 109.1124 109.1572 109.2351 111.33 103.7644 110.2533 110.3866 112.4654 108.1559 108.3963 107.0321 106.342 106.9038 110.9214 106.786 112.6958 112.7867 113.4717 109.2691 109.6369 110.9959 108.8106 104.2463 113.2444 109.6362 109.3271 108.8747 111.1208 104.2459 113.409 125.9153 120.6611 113.2441 126.0713 120.6723 113.4479 111.644 111.4938 107.2256 107.3574 105.2061 113.1992 126.2921 120.5082 113.3686 126.2243 120.3989 111.895 111.9113 113.1541 105.4482 106.9679 106.9901 112.0401 112.9961 112.0656 106.7517 105.7397 106.7733 118.6771 121.5272 119.7822 118.7304 121.4616 119.7643 118.7513 121.2898 119.9529 118.8419 121.1983 119.9444 120.6895 119.4827 119.8235 120.6521 119.5414 119.7937 120.7125 119.3909 119.8935 120.7026 119.3935 119.8944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 6 6 6 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 7 7 7 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 10 10 10 11 11 11 18 18 18 10 10 10 11 11 11 17 17 17 5 5 5 8 8 8 27 27 27 4 4 4 8 8 8 27 27 27 4 4 4 5 5 5 27 27 27 3 3 13 13 30 30 3 3 12 12 30 30 1 1 1 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 8 8 16 16 37 37 8 8 15 15 37 37 5 5 19 19 5 5 15 15 5 5 20 20 5 5 16 16 9 9 12 12 9 9 13 13 12 12 51 51 13 13 52 52 15 15 53 53 16 16 54 54 19 19 55 55 20 20 56 56 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 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 3 28 29 3 28 29 3 28 29 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 42 43 44 42 43 44 42 43 44 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 41 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 28 29 1 28 29 1 28 29 12 13 30 12 13 30 12 13 30 9 35 36 9 35 36 9 35 36 15 19 15 19 15 19 16 20 16 20 16 20 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 15 16 37 15 16 37 15 16 37 12 21 12 21 12 21 13 22 13 22 13 22 9 21 9 21 23 51 23 51 9 22 9 22 24 52 24 52 25 53 25 53 26 54 26 54 25 55 25 55 26 56 26 56 23 57 23 57 24 58 24 58 21 57 21 57 22 58 22 58 -178.738 -55.4107 58.9061 -61.3489 61.9785 176.2953 60.7189 -175.9538 -61.637 171.4143 46.7129 -66.8354 53.1247 -71.5767 174.875 -68.1173 167.1813 53.633 -171.2291 66.535 -46.2302 -53.5323 -175.7682 71.4666 67.2347 -55.0012 -167.7664 176.7982 -61.9107 55.4467 57.3277 178.6189 -64.0237 -62.0934 59.1977 176.5551 52.5238 -71.9205 174.4057 -69.4778 166.0779 52.4041 171.057 46.6127 -67.0611 -52.7584 -174.5659 71.7295 69.2322 -52.5754 -166.28 -171.2746 66.9178 -46.7868 -178.7293 -60.6249 60.3434 60.6479 178.7523 -60.2794 -59.0627 59.0417 -179.99 -179.8208 -59.1834 61.5009 -61.5637 59.0737 179.758 59.3267 179.9642 -59.3515 145.6454 22.9901 -91.8738 -93.5956 143.749 28.8852 28.5551 -94.1003 151.0358 179.3252 65.4975 -58.4269 56.9082 -56.9195 179.1561 -61.1302 -174.9579 61.1176 -119.5673 120.9961 1.5363 0.3426 -119.094 121.4462 117.1873 -2.2492 -121.7091 -59.7864 121.6059 53.9335 -124.6742 178.166 -0.4417 58.6177 -122.6548 -54.5345 124.193 -178.2116 0.5159 -55.4833 68.0216 -177.8242 68.2651 -168.23 -54.0759 -177.6846 -54.1797 59.9745 56.1574 178.3904 -67.3506 178.3256 -59.4414 54.8176 -67.6717 54.5612 168.8203 -57.3485 56.4583 179.7936 63.4332 177.2399 -59.4247 179.1498 -67.0435 56.2919 58.8585 -121.4054 -55.029 124.7071 -179.407 0.3291 -59.0759 121.9697 54.4294 -124.5249 178.7517 -0.2026 0.8402 -178.9129 179.5294 -0.2237 178.7317 0.0675 0.2171 -178.4472 0.3037 179.3258 -178.5004 0.5216 -179.0855 -1.499 -0.445 177.1415 -179.6092 -0.5029 0.1093 179.2156 178.6494 0.0762 -0.2377 -178.811 -0.1044 -179.3399 178.5838 -0.6517 0.1006 178.7958 -177.5279 1.1674 0.0033 179.37 -179.1153 0.2515 -0.1059 -178.9785 178.4857 -0.3868 -0.006 -179.3696 179.2269 -0.1367 0.1773 179.0443 -178.5147 0.3523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20859 LenP2D= 64260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.07D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00230 0.00237 0.00244 0.00366 0.00450 0.00508 0.00574 0.00661 0.01192 0.01222 0.01419 0.01466 0.01587 0.01789 0.01863 0.02053 0.02056 0.02086 0.02087 0.02089 0.02091 0.02131 0.02131 0.02149 0.02156 0.02159 0.02167 0.02173 0.02448 0.03362 0.03648 0.03773 0.03977 0.04008 0.04327 0.04358 0.04599 0.04648 0.04712 0.04755 0.04760 0.04849 0.04982 0.05054 0.05183 0.05288 0.05312 0.05323 0.05598 0.05604 0.05740 0.05794 0.05814 0.05829 0.05884 0.06351 0.06670 0.07294 0.07894 0.08311 0.08401 0.08438 0.08459 0.08519 0.08592 0.08658 0.08769 0.09324 0.09468 0.10392 0.10960 0.12201 0.12696 0.12881 0.13789 0.14247 0.14527 0.15291 0.15855 0.15977 0.15979 0.15993 0.15995 0.15996 0.15998 0.15998 0.16000 0.16000 0.16000 0.16006 0.16008 0.16025 0.16042 0.16242 0.16360 0.16487 0.18999 0.19622 0.21588 0.21999 0.22004 0.22612 0.22781 0.23705 0.24545 0.24608 0.24630 0.25297 0.27000 0.27400 0.27852 0.28123 0.28259 0.28356 0.28460 0.28998 0.29431 0.29926 0.30326 0.30663 0.30713 0.30886 0.30949 0.30952 0.31226 0.31307 0.31457 0.31494 0.31505 0.31571 0.32000 0.32069 0.32162 0.32314 0.32357 0.32381 0.32404 0.32429 0.32611 0.32806 0.32916 0.33018 0.33028 0.33379 0.33410 0.33687 0.34487 0.34496 0.34590 0.34617 0.34786 0.34844 0.35128 0.35193 0.35391 0.36037 0.39016 0.41661 0.41686 0.43430 0.44126 0.45527 0.45743 0.46550 0.46590 0.47382 0.49146 RFO step: Lambda=-3.60533566D-08. 1 2 0.00050309 0.00000013 0.00000011 0.00000008 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 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 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 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 2.99790 2.90914 2.90414 2.88740 2.91542 2.91578 2.89898 2.90701 2.91332 3.02503 2.97662 2.09517 2.09218 2.08768 2.88277 2.88804 2.08973 2.90034 2.08420 2.08461 2.89988 2.08203 2.08417 2.98072 2.08881 2.09186 2.88522 2.88672 2.08304 2.08399 2.08491 2.08472 2.08405 2.68251 2.66059 2.68826 2.66231 2.07821 2.07543 2.07868 2.65907 2.66047 2.07991 2.07998 2.07587 2.08025 2.08049 2.08019 2.67769 2.07198 2.67969 2.07321 2.67823 2.07043 2.67957 2.07061 2.67322 2.06870 2.67320 2.06901 2.06871 2.06886 1.86765 1.90354 1.92352 1.88294 1.93907 1.94488 1.88231 1.94613 1.90072 1.94713 1.90070 1.88606 1.86872 1.99551 1.93389 1.89104 1.84398 1.92310 2.03617 1.81375 1.84104 1.93418 1.93660 1.89314 1.85023 1.85440 1.93021 1.90089 1.95413 1.96767 1.98785 1.86665 1.88251 1.95591 1.89385 1.87251 1.98434 1.88774 1.86665 1.89037 1.95736 1.87328 1.91869 1.93230 1.94240 1.90012 1.88450 1.88453 1.85608 1.85572 1.91955 1.89281 1.96748 1.96569 1.97704 1.86397 1.88359 1.95678 1.89988 1.87881 1.98103 1.88269 1.86309 1.89941 1.95541 1.87826 1.97558 2.20067 2.10685 1.96964 2.20805 2.10539 1.93298 1.89897 1.89752 1.91675 1.91257 1.90469 1.97230 2.21104 2.09983 1.97516 2.21096 2.09704 1.89783 1.89736 1.93513 1.91038 1.91171 1.91120 1.90175 1.91112 1.90087 1.91829 1.91366 1.91795 2.07726 2.10999 2.09565 2.08005 2.10744 2.09475 2.07969 2.10648 2.09692 2.08290 2.10391 2.09610 2.09998 2.09318 2.08995 2.09852 2.09408 2.09034 2.10275 2.09107 2.08931 2.10245 2.09088 2.08965 3.10272 -1.04608 0.94423 -1.14794 0.98645 2.97676 0.99235 3.12673 -1.16614 2.97251 0.80178 -1.20753 0.92638 -1.24434 3.02953 -1.21021 2.90225 0.89294 -2.94760 1.23540 -0.77737 -0.92485 -3.02503 1.24538 1.20817 -0.89201 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1.98444 1.88782 1.86648 1.89034 1.95736 1.87331 1.91869 1.93234 1.94240 1.90006 1.88456 1.88448 1.85609 1.85570 1.91958 1.89277 1.96751 1.96566 1.97689 1.86402 1.88353 1.95685 1.89985 1.87895 1.98105 1.88265 1.86299 1.89948 1.95539 1.87832 1.97556 2.20067 2.10687 1.96968 2.20805 2.10535 1.93294 1.89900 1.89745 1.91679 1.91254 1.90476 1.97234 2.21103 2.09980 1.97514 2.21096 2.09705 1.89785 1.89734 1.93505 1.91042 1.91173 1.91122 1.90176 1.91116 1.90089 1.91826 1.91365 1.91794 2.07726 2.11002 2.09562 2.08008 2.10743 2.09472 2.07971 2.10649 2.09689 2.08291 2.10393 2.09608 2.09997 2.09314 2.08999 2.09851 2.09406 2.09037 2.10274 2.09105 2.08933 2.10243 2.09086 2.08969 3.10246 -1.04634 0.94397 -1.14825 0.98613 2.97644 0.99217 3.12655 -1.16632 2.97281 0.80206 -1.20739 0.92663 -1.24411 3.02962 -1.21002 2.90242 0.89297 -2.94748 1.23543 -0.77731 -0.92469 -3.02496 1.24548 1.20828 -0.89199 -2.90474 3.12065 -1.05411 1.01845 1.05360 -3.12115 -1.04859 -1.04663 1.06180 3.13436 0.92882 -1.23392 3.03332 -1.21446 2.90599 0.89004 2.98899 0.82625 -1.18969 -0.93126 -3.03730 1.23160 1.21139 -0.89465 -2.90894 -2.99140 1.18574 -0.82854 -3.13418 -1.05554 1.04626 1.04331 3.12195 -1.05944 -1.04577 1.03287 3.13467 -3.12948 -1.03087 1.06683 -1.08106 1.01755 3.11524 1.03696 3.13557 -1.04992 2.70413 0.63378 -1.47041 -1.48435 2.72848 0.62429 0.70138 -1.36896 2.81003 -3.11604 1.14643 -0.99434 1.00682 -1.01389 3.12852 -1.05378 -3.07449 1.06792 -2.07756 2.10561 0.00956 0.00462 -2.09540 2.09174 2.01418 -0.08583 -2.18188 -1.06459 2.09105 0.92427 -2.20327 3.11240 -0.01514 1.05405 -2.10318 -0.93215 2.19380 -3.11232 0.01363 -0.98081 1.13029 -3.07603 1.14119 -3.03090 -0.95403 -3.07750 -0.96640 1.11047 0.98184 3.07837 -1.12986 3.08069 -1.10597 0.96899 -1.13846 0.95807 3.03303 -1.01015 1.00462 3.13759 1.10930 3.12406 -1.02615 -3.13219 -1.11742 1.01555 1.04146 -2.09475 -0.94808 2.19889 -3.13689 0.01008 -1.05142 2.09889 0.93838 -2.19450 3.12827 -0.00461 0.01727 -3.12932 -3.13754 -0.00094 3.12320 0.00721 -0.00337 -3.11935 -0.00054 3.13297 -3.12753 0.00599 -3.12497 -0.03010 -0.00013 3.09474 3.14016 -0.01585 0.00431 3.13148 3.12571 0.00891 -0.00663 -3.12342 0.00428 -3.12366 3.12048 -0.00746 -0.00498 3.11280 -3.10020 0.01758 -0.00339 3.12650 -3.13064 -0.00075 0.00152 -3.11813 3.11843 -0.00122 -0.00092 -3.13082 3.12704 -0.00286 0.00433 3.12399 -3.11351 0.00615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.002601 0.000503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.897778e-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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 4 6 7 14 10 11 17 18 4 5 8 27 28 29 12 13 30 10 31 32 11 33 34 9 35 36 15 16 37 38 39 40 41 15 19 16 20 42 43 44 21 22 45 46 47 48 49 50 23 51 24 52 25 53 26 54 25 55 26 56 57 58 1.5864 1.5395 1.5368 1.5279 1.5428 1.543 1.5341 1.5383 1.5417 1.6008 1.5752 1.1087 1.1071 1.1048 1.5255 1.5283 1.1058 1.5348 1.1029 1.1031 1.5345 1.1018 1.1029 1.5773 1.1053 1.107 1.5268 1.5276 1.1023 1.1028 1.1033 1.1032 1.1028 1.4195 1.4079 1.4226 1.4088 1.0997 1.0983 1.1 1.4071 1.4079 1.1006 1.1007 1.0985 1.1008 1.1009 1.1008 1.417 1.0964 1.418 1.0971 1.4173 1.0956 1.418 1.0957 1.4146 1.0947 1.4146 1.0949 1.0947 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 10 10 10 11 11 17 4 4 4 5 5 8 1 1 1 3 3 28 3 3 3 12 12 13 1 1 1 10 10 31 1 1 1 11 11 33 3 3 3 9 9 35 8 8 8 15 15 16 2 2 2 6 6 38 2 2 2 7 7 40 5 5 15 5 5 16 1 1 1 42 42 43 9 9 12 9 9 13 2 2 2 45 45 46 2 2 2 48 48 49 12 12 23 13 13 24 15 15 25 16 16 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 6 7 14 7 14 14 11 17 18 17 18 18 5 8 27 8 27 27 3 28 29 28 29 29 12 13 30 13 30 30 10 31 32 31 32 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108.7106 110.8749 109.4569 109.5331 109.5039 108.9624 109.4989 108.9121 109.9098 109.6448 109.8906 119.0182 120.8937 120.0718 119.178 120.7474 120.0204 119.1577 120.6922 120.1449 119.3413 120.5454 120.098 120.3198 119.9303 119.7452 120.2362 119.982 119.7678 120.4786 119.8096 119.7084 120.4614 119.7984 119.7283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 6 6 6 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 7 7 7 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 10 10 10 11 11 11 18 18 18 10 10 10 11 11 11 17 17 17 5 5 5 8 8 8 27 27 27 4 4 4 8 8 8 27 27 27 4 4 4 5 5 5 27 27 27 3 3 13 13 30 30 3 3 12 12 30 30 1 1 1 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 8 8 16 16 37 37 8 8 15 15 37 37 5 5 19 19 5 5 15 15 5 5 20 20 5 5 16 16 9 9 12 12 9 9 13 13 12 12 51 51 13 13 52 52 15 15 53 53 16 16 54 54 19 19 55 55 20 20 56 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 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 3 28 29 3 28 29 3 28 29 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 42 43 44 42 43 44 42 43 44 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 41 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 1 28 29 1 28 29 1 28 29 12 13 30 12 13 30 12 13 30 9 35 36 9 35 36 9 35 36 15 19 15 19 15 19 16 20 16 20 16 20 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 15 16 37 15 16 37 15 16 37 12 21 12 21 12 21 13 22 13 22 13 22 9 21 9 21 23 51 23 51 9 22 9 22 24 52 24 52 25 53 25 53 26 54 26 54 25 55 25 55 26 56 26 56 23 57 23 57 24 58 24 58 21 57 21 57 22 58 22 177.7728 -59.9361 54.1006 -65.772 56.5191 170.5559 56.8575 179.1486 -66.8147 170.3121 45.9387 -69.1864 53.0779 -71.2955 173.5794 -69.3399 166.2867 51.1616 -168.8848 70.7834 -44.5397 -52.9898 -173.3217 71.3552 69.2232 -51.1087 -166.4318 178.846 -60.3517 58.3937 60.4118 -178.7859 -60.0406 -59.9269 60.8754 179.6208 53.1956 -70.7188 173.7847 -69.6144 166.4712 50.9747 171.2294 47.3149 -68.1815 -53.3576 -174.0208 70.5696 69.4174 -51.2457 -166.6554 -171.392 67.9449 -47.4648 -179.5556 -60.4611 59.965 59.7858 178.8804 -60.6935 -59.9014 59.1931 179.6192 -179.3141 -59.072 61.116 -61.9471 58.295 178.483 59.4037 179.6458 -60.1662 154.9421 36.3252 -84.2447 -85.0392 156.3439 35.774 40.1967 -78.4203 161.0098 -178.5307 65.6921 -56.965 57.6913 -58.0859 179.2569 -60.3741 -176.1512 61.1916 -119.0431 120.6316 0.5351 0.2585 -120.0667 119.8367 115.3959 -4.9293 -125.0259 -60.9939 119.8031 52.962 -126.2409 178.3242 -0.8788 60.3902 -120.5047 -53.4097 125.6955 -178.3184 0.7867 -56.1633 64.7935 -176.2219 65.4163 -173.6269 -54.6423 -176.2998 -55.343 63.6415 56.2696 176.3909 -64.7292 176.5167 -63.362 55.5178 -65.2232 54.8981 173.778 -57.8754 57.5642 179.776 63.5594 178.999 -58.7892 -179.4565 -64.0169 58.1948 59.6766 -120.0144 -54.3174 125.9916 -179.7288 0.5802 -60.2419 120.2561 53.7659 -125.7361 179.2375 -0.2645 0.9831 -179.304 -179.7661 -0.0531 178.9577 0.4246 -0.1902 -178.7232 -0.031 179.5071 -179.1952 0.3429 -179.0514 -1.7277 -0.0097 177.3139 179.9143 -0.9122 0.2438 179.4172 179.0928 0.5168 -0.3777 -178.9537 0.2413 -178.9743 178.7868 -0.4289 -0.2828 178.3523 -177.6263 1.0088 -0.1922 179.1378 -179.3703 -0.0402 0.0859 -178.6565 178.6684 -0.074 -0.0512 -179.3819 179.1659 -0.1649 0.2468 178.9901 -178.3912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2701999999998 AuxInfo=1/0/N:17,18,14,25,26,23,24,21,22,19,20,10,11,6,7,8,4,3,15,16,12,13,9,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:58N4N4CCCCCCCCCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s1;s3;s8;s2s6;s2s7;s5;s5;s1;s9s12;s9s13;s2;s2;s12;s13;s15;s16;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3555330 0.1150095 0.1005206 -10.25079 -10.22488 -10.21957 -10.21297 -10.20092 -10.13931 -10.10574 -10.09867 -10.08562 -10.07504 -10.07089 -10.06739 -10.06394 -10.06382 -10.05780 -10.05644 -10.05497 -10.05450 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-0.00009 -0.00012 -0.00005 0.00004 -0.00002 -0.00010 -0.00026 0.00015 0.00071 0.00035 0.00079 -0.00140 -0.00021 0.00043 -0.00085 0.00025 0.00226 0.00204 0.00128 0.00037 -0.00023 0.00020 0.00021 0.00149 0.00170 0.00027 -0.00328 -0.00575 0.00079 -0.00169 -0.00016 -0.00231 0.00091 0.00172 0.00247 0.00110 -0.00369 -0.00818 0.00633 0.00390 0.00652 0.00002 -0.00167 -0.00314 0.00173 0.00417 -0.00029 0.00034 0.00214 -0.00498 0.00015 -0.00165 -0.00089 0.00048 -0.00112 0.00047 0.00149 0.00408 0.00966 0.01117 -0.00310 -0.00401 -0.00518 0.00111 -0.00607 -0.00491 -0.00667 -0.01711 -0.03737 0.02440 0.02434 -0.00124 0.00378 0.04716 0.03119 -0.04756 -0.03556 -0.06620 0.08389 -0.01527 -0.05960 -0.02465 0.02198 0.11322 0.05300 0.00158 -0.08909 -0.00332 -0.01540 -0.01155 -0.01166 0.00246 -0.00423 0.01353 0.00839 -0.01683 0.00479 0.01435 0.01117 0.03293 0.00444 -0.00893 -0.01588 -0.01451 0.00132 0.01179 0.02820 0.00713 -0.00118 -0.02101 -0.00321 0.02415 -0.00750 -0.02555 0.01315 0.01547 0.01179 -0.04282 -0.03407 -0.01934 -0.00209 0.16469 0.02764 -0.04319 -0.12911 0.30084 0.03959 -0.25951 0.17397 0.02630 -0.12791 -0.13199 -0.58075 0.04820 -0.07071 -0.13959 -0.11910 0.09217 -0.08462 0.30953 -0.45852 0.11770 -0.10488 0.14794 0.18610 0.29442 -0.36188 0.15510 -0.24089 0.07274 0.09093 0.13995 0.17513 0.12098 0.15862 -0.19255 0.02799 0.59273 -0.11339 0.00839 0.02001 -0.29767 -0.27012 0.06229 0.50177 0.05627 0.01710 -0.69893 -0.23185 0.05573 -0.09696 0.31560 0.07586 -0.37445 0.33298 -0.03305 0.03548 0.27937 0.65515 0.23619 -0.32464 0.44209 0.59244 -0.16783 -0.17589 0.30052 -2.00796 -0.64389 0.57854 -0.56537 -0.01954 -0.75023 -0.24733 0.07586 0.00137 0.74055 -0.60029 0.83558 0.27090 0.14178 -0.42635 0.65852 0.42275 -0.42405 -0.19849 0.34284 0.61189 -0.88504 -0.34250 -0.23001 -0.62473 -0.30280 -0.59687 -1.07498 -0.55177 0.69542 0.21364 -0.48352 -0.39495 1.19448 -0.30450 -2.07803 -0.08079 1.25829 -0.44471 -1.25051 1.42428 -0.26992 -0.26795 -0.55607 1.09286 -0.42606 -0.05782 0.02764 -0.58736 0.05317 -0.14732 0.17548 0.31704 0.26284 0.47695 0.48178 0.08158 -0.18899 0.20876 -0.17403 0.00286 -0.32792 0.15125 0.44293 -0.19228 0.75384 0.14605 0.53983 -0.03681 -0.29891 0.10677 -0.23080 0.04855 0.34568 0.24827 -0.10528 -0.26323 0.27541 -0.15828 -0.10680 -0.11555 -0.44337 -0.04934 -0.06059 -0.86610 1.07039 -1.47627 -1.16562 1.27669 0.29673 0.15292 0.17888 0.60202 -1.66665 0.83361 -0.56673 2.05340 -1.53519 -0.32771 0.23812 -0.69591 1.02267 -0.32179 -0.42763 0.18774 -1.60465 -1.74112 -0.54785 -0.12321 -0.03894 0.05153 0.01061 -0.02487 0.03316 0.00167 0.00551 0.02119 -0.01008 -0.01251 -0.04847 -0.09186 -0.01504 0.06768 -0.04745 0.01745 -0.04016 0.08027 0.03727 -0.01792 -0.04537 -0.00954 -0.01532 0.01739 -0.00444 0.01766 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -31.3283 -0.0106 0.8629 31.3402 42.6994 -122.1279 -125.0183 1.9962 11.0632 1.9571 110.8483 -53.9790 -56.8694 1.9962 11.0632 1.9571 -875.0474 17.3910 -5.0795 34.9232 -45.1146 -14.6488 -22.6281 4.8826 -20.7567 -3.7354 -4389.0564 -2609.0540 -1132.2402 168.1565 421.2643 128.1842 73.8279 -6.5044 53.3467 -1609.0939 -1600.4114 -618.0367 34.4917 -56.1735 42.5894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:17,18,14,25,26,23,24,21,22,19,20,10,11,6,7,8,4,3,15,16,12,13,9,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:58N4N4CCCCCCCCCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s1;s3;s8;s2s6;s2s7;s5;s5;s1;s9s12;s9s13;s2;s2;s12;s13;s15;s16;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498535 0.1120466 0.0976833 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= 306 307 307 308 308 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20768 LenP2D= 63809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.42D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 306 308 308 308 308 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.83710316133 -1039.91555665672 0.921546504610 -1040.94253892297 -1.026982266247 -1041.21477249966 -0.272233576692 -1041.20831551421 0.006456985457 -1041.22135111370 -0.013035599498 -1041.22642156486 -0.005070451155 -1041.22667436847 -0.000252803615 -1041.22671967216 -0.000045303682 -1041.22672413042 -0.000004458269 -1041.22625621762 0.000467912807 -1041.22626703546 -0.000010817840 -1041.22626386982 0.000003165639 -1041.22626775907 -0.000003889254 -1041.22626784230 -0.000000083225 -1041.22626784312 -0.000000000819 -1041.22626784332 -0.000000000203 -1041.22626784335 -0.000000000035 -1041.22626784 18 1.036143585245e+03 -7.176493231924e+03 2.696555591507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 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. -1.23255026e+01 -4.18204245e-03 3.39500652e-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 58 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 1 1 1 1 1 -0.003592786 0.004526403 -0.001472688 -0.005403022 -0.001259623 0.002105828 -0.008059971 -0.000354079 -0.002419604 0.017577901 0.010896883 -0.006597888 0.004517463 -0.003930380 -0.000621230 0.000639493 0.022168271 -0.008118026 0.011278164 -0.018483050 -0.014084351 0.003687445 -0.006250752 0.011482965 0.005657293 0.000885657 0.003353041 -0.008759167 0.018362546 0.015934536 0.001690514 -0.023212654 0.008648751 -0.003526684 0.006179389 0.004946112 -0.003990375 -0.005964248 0.005775260 0.009548342 -0.004826271 0.026697890 -0.007777068 0.005731776 -0.000931545 -0.005332387 -0.007636896 0.002504683 -0.006028862 0.003406846 -0.028591328 -0.028835166 -0.007266693 0.004496866 -0.000448982 -0.005016660 -0.005587190 -0.001816263 0.003961359 -0.006250803 0.005893484 -0.002449431 0.006019066 0.004824387 0.005060025 0.005715416 0.001339751 -0.009882672 -0.010423539 -0.000812071 0.008403736 -0.012214635 0.010625295 -0.006809929 0.007386116 0.007741888 0.011480256 0.005474413 0.003191556 0.003076099 -0.001638293 -0.007008851 -0.004365894 0.004515680 -0.008260567 -0.007576305 -0.001366046 -0.000723505 0.000209076 0.000721247 0.001729397 -0.007627672 0.008516502 -0.001799845 -0.013469270 -0.003923169 -0.011843919 0.013104547 -0.000445128 -0.001306917 0.004756367 0.010429105 0.000169967 0.000020298 0.000578703 -0.002172553 0.003063694 0.000320375 -0.002988783 -0.000645971 -0.003896636 0.001205179 -0.004839049 -0.011025451 0.007237889 -0.012007226 -0.000687035 0.001537520 0.013496762 0.003506760 -0.001619338 0.008023542 -0.008531371 -0.001411202 0.000716559 -0.005160098 -0.003977980 0.004503481 -0.008215152 -0.002571672 -0.001345481 -0.008883671 0.002268217 0.001112905 0.009220774 0.003199707 -0.002851401 0.008537530 -0.000186568 -0.000899176 0.005522247 0.008405466 0.004031666 -0.000538492 0.007590971 0.002173795 -0.002646374 0.009221743 0.000287757 -0.001150968 -0.003074794 -0.000392707 -0.005179991 -0.003078682 -0.001646355 -0.005665229 0.001281296 0.001039826 0.003371503 0.001266532 -0.000074097 0.003245947 0.000989464 -0.001622045 -0.000882616 0.000475901 0.001802288 -0.001342614 0.001012105 -0.001142724 -0.000143797 0.000603653 0.001366901 -0.000392357 0.028835166 0.007582791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.24130356455 -1041.24131549390 -0.000011929359 -1041.24131534367 0.000000150234 -1041.24131559135 -0.000000247678 -1041.24131560502 -0.000000013667 -1041.24131560795 -0.000000002932 -1041.24131560816 -0.000000000211 -1041.24131560816 0.000000000001 -1041.24131561 8 1.035705600409e+03 -7.133354845535e+03 2.675346482031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 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 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1.035705600409D+03 PT9577.200S Tue Nov 7 23:51:40 2017 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 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0.000002706 -0.000006644 -0.000003725 -0.000002197 -0.000005475 0.000002165 0.000004273 -0.000002068 -0.000000102 0.000000146 -0.000002126 316.2701999999998 AuxInfo=1/0/N:17,18,14,25,26,23,24,21,22,19,20,10,11,6,7,8,4,3,15,16,12,13,9,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:58N4N4CCCCCCCCCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s1;s3;s8;s2s6;s2s7;s5;s5;s1;s9s12;s9s13;s2;s2;s12;s13;s15;s16;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000202266 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H32N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2701999999998 2 1 AuxInfo=1/0/N:17,18,14,25,26,23,24,21,22,19,20,10,11,6,7,8,4,3,15,16,12,13,9,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:58N4N4CCCCCCCCCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s1;s3;s8;s2s6;s2s7;s5;s5;s1;s9s12;s9s13;s2;s2;s12;s13;s15;s16;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30847.inp" -scrdir="/scratch/" chk=000202266-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202266 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000360 0.000078 0.078379 0.022666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.098068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.0614309295 324 752 324 94 94 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 58 58 58 1.00e+00 60 F C24H32N2(2+) 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 0 316.2701999999998 AuxInfo=1/0/N:17,18,14,25,26,23,24,21,22,19,20,10,11,6,7,8,4,3,15,16,12,13,9,5,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.4,26.4/rA:58N4N4CCCCCCCCCC3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s1;s3;s8;s2s6;s2s7;s5;s5;s1;s9s12;s9s13;s2;s2;s12;s13;s15;s16;s19;s20;s21s23;s22s24;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498535 0.1120466 0.0976833 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= 24310 NPrTT= 121920 LenC2= 20768 LenP2D= 63809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.42D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 310 311 311 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1040.85715469989 -1039.89754265676 0.959612043129 -1040.96947832701 -1.071935670252 -1041.22963293541 -0.260154608400 -1041.22197027760 0.007662657814 -1041.23539639710 -0.013426119505 -1041.24127776880 -0.005881371695 -1041.24155118065 -0.000273411848 -1041.24158833209 -0.000037151447 -1041.24159364199 -0.000005309903 -1041.24133336455 0.000260277445 -1041.24134241797 -0.000009053420 -1041.24133847792 0.000003940054 -1041.24134331839 -0.000004840471 -1041.24134343107 -0.000000112682 -1041.24134343160 -0.000000000528 -1041.24134343175 -0.000000000149 -1041.24134343183 -0.000000000078 -1041.24134343 18 1.035705382715e+03 -7.133354427820e+03 2.675346270744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 939524096 MDV= 939308011 LenX= 939308011 LenY= 939202594 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523188 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= 740000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 3.91D+02 6.54D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 6.14D+01 1.32D+00. 174 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 2.32D-01 3.63D-02. 174 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 4.52D-05 8.00D-04. 83 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.11D-08 8.63D-06. 3 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 9.34D-13 5.42D-08. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 9.72D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 785 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.826 -14.282 265.135 15.725 4.087 220.862 408.504 -26.211 473.064 57.623 15.305 459.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13540.100S Wed Nov 8 00:48:33 2017 -14.42116 -14.40365 -10.25505 -10.25492 -10.24895 -10.24778 -10.22463 -10.21996 -10.21074 -10.20236 -10.14033 -10.10839 -10.10170 -10.08810 -10.07784 -10.07429 -10.06994 -10.06815 -10.06673 -10.06208 -10.06097 -10.05932 -10.05798 -10.05316 -10.05057 -10.04966 -1.22790 -1.19637 -1.02627 -1.00754 -0.99234 -0.96229 -0.94997 -0.93377 -0.92915 -0.91939 -0.90106 -0.88537 -0.87365 -0.83987 -0.83104 -0.82416 -0.81729 -0.81011 -0.77706 -0.76755 -0.75395 -0.75007 -0.74684 -0.74516 -0.73165 -0.72136 -0.71022 -0.69436 -0.69387 -0.67840 -0.67360 -0.67247 -0.66447 -0.65835 -0.64747 -0.64311 -0.64097 -0.63907 -0.63612 -0.62825 -0.62595 -0.62465 -0.62103 -0.61538 -0.61371 -0.59413 -0.58584 -0.57047 -0.55646 -0.55317 -0.54857 -0.53938 -0.53828 -0.52599 -0.51566 -0.51028 -0.50537 -0.49084 -0.47504 -0.46752 -0.46540 -0.45472 -0.44270 -0.44103 -0.38464 -0.38233 -0.37436 -0.36434 -0.28042 -0.24549 -0.22913 -0.22680 -0.22148 -0.21126 -0.20669 -0.20108 -0.19885 -0.19606 -0.19045 -0.18836 -0.18185 -0.17913 -0.17712 -0.17541 -0.16341 -0.16048 -0.14923 -0.14003 -0.13041 -0.12492 -0.12178 -0.12028 -0.11619 -0.10797 -0.10366 -0.09246 -0.08856 -0.08448 -0.07736 -0.07325 -0.06689 -0.05956 -0.05434 -0.05341 -0.05197 -0.04588 -0.04200 -0.03813 -0.02885 -0.02622 -0.02133 -0.01915 -0.01534 -0.00895 -0.00667 -0.00296 0.00059 0.00560 0.01031 0.01667 0.01842 0.01930 0.02857 0.03113 0.03252 0.03639 0.04182 0.04496 0.04694 0.05274 0.05423 0.05809 0.06180 0.06751 0.07203 0.07453 0.07802 0.07904 0.08680 0.09232 0.09956 0.10699 0.11697 0.12295 0.12914 0.13115 0.13537 0.13734 0.14170 0.14815 0.15408 0.15621 0.15928 0.16666 0.17578 0.17920 0.18492 0.19181 0.20122 0.20482 0.20879 0.21406 0.21945 0.22251 0.22677 0.23199 0.23639 0.24062 0.24321 0.25247 0.25641 0.26424 0.26680 0.26977 0.27199 0.28343 0.28358 0.29936 0.30578 0.31519 0.32388 0.32725 0.32993 0.33990 0.35646 0.35954 0.36511 0.37141 0.38327 0.39132 0.39707 0.40954 0.42551 0.43675 0.44286 0.46128 0.46693 0.47522 0.47809 0.48844 0.49907 0.51704 0.52329 0.52413 0.53367 0.54565 0.55842 0.57557 0.58017 0.58838 0.60259 0.60947 0.62832 0.64325 0.65566 0.66999 0.67450 0.69042 0.69298 0.70116 0.70743 0.71665 0.72819 0.73777 0.75163 0.77201 0.77419 0.77682 0.78214 0.78877 0.79139 0.79629 0.81642 0.83005 0.83630 0.84625 0.86414 0.86729 0.87161 0.88535 0.88827 0.89012 0.89812 0.90439 0.91631 0.93031 0.94304 0.94846 0.95814 0.98142 0.98735 0.99422 1.02109 1.03674 1.05165 1.05708 1.06426 1.07087 1.09733 1.12146 1.13562 1.14442 1.16107 1.17146 1.18683 1.19808 1.24430 1.28531 1.33737 1.34379 1.37952 1.50340 22.13318 22.17759 22.24640 22.25087 22.25992 22.29296 22.29967 22.32280 22.33975 22.35374 22.37159 22.41106 22.42423 22.43023 22.44271 22.46744 22.50805 22.54075 22.54763 22.55345 22.55642 22.58331 22.64565 22.65976 31.14808 31.19278 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 58 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 H H H H H -0.095108 -0.103623 -0.107955 -0.437413 -0.639251 -0.379236 -0.384172 -0.469649 -0.576310 -0.406619 -0.407726 0.402202 0.387130 -0.572248 0.397389 0.383974 -0.550121 -0.522951 -0.480507 -0.478612 -0.465214 -0.459610 -0.227331 -0.232884 -0.220499 -0.223805 0.246352 0.271956 0.308814 0.254006 0.300569 0.320269 0.316796 0.300474 0.247332 0.216057 0.285928 0.299412 0.317109 0.317638 0.297102 0.247485 0.311792 0.285812 0.290997 0.291300 0.262829 0.285301 0.271807 0.285138 0.249907 0.252461 0.260543 0.264598 0.250403 0.251545 0.253665 0.254756 2.00000 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 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 -0.095108 -0.103623 0.138397 0.143357 -0.385245 0.241601 0.233098 -0.006260 -0.290382 0.209902 0.207013 0.402202 0.387130 0.272841 0.397389 0.383974 0.295004 0.319295 -0.230600 -0.226151 -0.204671 -0.195011 0.023072 0.018660 0.033166 0.030951 2.00000 -1.13522991e+01 -4.63878326e-01 4.09611168e-01 2.81825685e+02 -1.42821405e+01 2.65135499e+02 1.57254330e+01 4.08704388e+00 2.20862484e+02 -8.9019 0.0003 0.0004 0.0006 4.4553 8.8578 18.7111 35.8224 46.3858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2579 35.5309 46.3340 61.3773 93.1912 112.7791 137.1600 152.8077 164.9489 168.8408 180.4725 208.4239 227.4976 250.6002 254.9625 269.9947 301.5642 303.1693 312.1375 344.0569 347.9822 368.8844 371.6270 411.4370 413.3262 422.4505 432.5814 437.1914 445.8009 458.4400 479.5074 493.4126 495.4502 506.4534 563.3186 572.2855 599.8816 605.5111 638.4767 643.5801 672.4933 686.8815 721.5810 752.8405 759.9936 770.7924 773.1214 777.5016 789.1295 807.3765 814.1403 818.8583 840.2464 850.8140 872.8183 879.7451 886.3646 896.4834 903.1834 916.7883 939.0042 946.6628 957.9886 959.7482 967.5688 981.4393 1002.6176 1003.2825 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