Gaussian 09 GINC-KIMIK2020 CBGUSER 000216262 EM64L-G09RevD.01 22-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 370.2746999999997 0 1 AuxInfo=1/0/N:18,23,27,25,26,20,21,12,16,17,19,22,11,10,15,14,13,24,9,8,7,3,4,2,5,6,1/CRV:15.3,16.3,17.3,18.3,24.1,26.1/rA:56SO1OOOO1NNNCCCC3C3C3CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s2s7s11;s1s12;s7s14;s3s11;s1;s12;s8;s17s19;s8s17;s4s19;s16;s5s6s15;s22;s9s25;s9;s10;s11;s12;s16;s17;s18;s18;s18;s19;s20;s20;s21;s21;s8;s22;s23;s23;s23;s3;s25;s25;s26;s26;s4;s5;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28650.inp" -scrdir="/scratch/" chk=000216262.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 000216262 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 25 25 25 26 26 27 27 27 14 17 13 16 46 22 51 24 52 24 10 13 15 19 21 41 26 27 53 11 12 28 13 16 29 14 18 30 15 24 23 31 20 21 32 33 34 35 20 22 36 37 38 39 40 25 42 43 44 45 26 47 48 49 50 54 55 56 1.7248 1.8297 1.1882 1.4426 0.9755 1.4461 0.9749 1.3645 0.9989 1.2169 1.5367 1.4636 1.4348 1.5023 1.4968 1.0279 1.4958 1.4891 1.0263 1.5544 1.5589 1.111 1.5544 1.5274 1.1093 1.5176 1.522 1.1196 1.3641 1.4675 1.5261 1.1165 1.53 1.5378 1.1123 1.0979 1.0969 1.103 1.554 1.5497 1.1195 1.1097 1.1055 1.1141 1.106 1.5315 1.1144 1.0955 1.0963 1.098 1.5353 1.1134 1.1082 1.1143 1.1114 1.0998 1.103 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 22 24 10 10 13 19 19 21 26 26 27 7 7 7 11 11 12 10 10 10 13 13 16 10 10 10 14 14 18 2 2 7 1 1 12 7 7 14 3 3 3 11 11 23 1 1 1 20 20 21 12 12 12 33 33 34 8 8 8 20 20 22 17 17 17 19 19 37 8 8 8 17 17 39 4 4 4 19 19 25 16 16 16 43 43 44 5 5 6 22 22 22 26 26 47 9 9 9 25 25 49 9 9 9 54 54 55 1 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 17 46 51 52 13 15 15 21 41 41 27 53 53 11 12 28 12 28 28 13 16 29 16 29 29 14 18 30 18 30 30 7 11 11 12 15 15 14 24 24 11 23 31 23 31 31 20 21 32 21 32 32 33 34 35 34 35 35 20 22 36 22 36 36 19 37 38 37 38 38 17 39 40 39 40 40 19 25 42 25 42 42 43 44 45 44 45 45 6 15 15 26 47 48 47 48 48 25 49 50 49 50 50 54 55 56 55 56 56 105.3713 110.8122 110.6118 111.8428 91.6244 106.8863 122.9707 106.6974 110.7738 109.3901 111.5612 109.6372 109.072 89.0251 106.2915 111.341 121.676 113.1864 112.2898 87.6107 117.4128 113.8566 116.0459 110.2672 110.0096 102.4433 114.7525 107.96 112.915 109.3939 109.0781 132.8671 135.353 91.7388 128.9316 118.7573 112.3096 111.8933 125.7132 122.2794 105.4786 109.2153 108.025 112.565 110.0694 111.2282 105.6042 110.166 110.4082 105.2113 112.5036 112.6131 112.1888 111.2527 111.2151 107.9146 106.6533 107.3646 107.8977 111.8452 106.95 111.4453 109.5664 109.0181 106.3159 114.2208 110.8269 111.2627 110.0663 104.1959 107.4125 107.2949 111.1796 110.1307 113.9861 106.6599 102.9108 110.39 107.0738 112.6456 111.3298 111.9726 112.0989 111.5489 111.1382 107.1354 107.8387 106.818 120.9915 114.5148 124.4936 111.9324 110.4322 109.5077 109.2179 110.9325 104.5704 108.9988 107.5293 113.2548 109.9454 110.4324 106.5918 115.2123 108.4546 109.5187 108.3838 108.1632 106.7849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 46 46 46 51 51 51 52 52 13 13 13 15 15 15 10 10 15 15 10 10 13 13 21 21 21 41 41 41 19 19 19 41 41 41 27 27 27 53 53 53 26 26 26 53 53 53 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 10 10 16 16 29 29 10 10 10 13 13 13 29 29 29 10 10 18 18 30 30 10 10 10 14 14 14 30 30 30 1 1 12 12 7 7 14 14 3 3 3 11 11 11 31 31 31 1 1 1 21 21 21 32 32 32 1 1 1 20 20 20 32 32 32 8 8 8 22 22 22 36 36 36 8 8 8 20 20 20 36 36 36 4 4 4 19 19 19 42 42 42 22 22 22 47 47 47 48 48 48 1 1 1 1 1 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 14 14 17 17 17 16 16 16 22 22 22 24 24 10 10 10 10 10 10 13 13 13 13 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 24 24 24 24 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 12 15 20 21 32 11 23 31 19 25 42 6 15 11 12 28 11 12 28 2 11 2 11 14 24 14 24 20 22 36 20 22 36 17 39 40 17 39 40 25 49 50 25 49 50 54 55 56 54 55 56 13 16 29 13 16 29 13 16 29 14 18 30 14 18 30 14 18 30 2 7 2 7 2 7 3 23 31 3 23 31 3 23 31 1 15 1 15 1 15 33 34 35 33 34 35 33 34 35 7 24 7 24 5 6 5 6 43 44 45 43 44 45 43 44 45 19 37 38 19 37 38 19 37 38 8 39 40 8 39 40 8 39 40 17 37 38 17 37 38 17 37 38 4 25 42 4 25 42 4 25 42 26 47 48 26 47 48 26 47 48 9 49 50 9 49 50 9 49 50 -9.0645 170.4542 167.1005 -79.772 45.236 173.5009 -65.2887 55.8191 -168.0914 -47.6521 74.4711 0.2868 -179.7187 -0.2427 122.5901 -114.8326 -125.5225 -2.6897 119.8876 178.1205 0.2428 -70.4861 111.6362 0.143 -176.0267 -103.2852 80.5451 14.2723 137.1873 -103.5246 -104.7075 18.2075 137.4956 -24.658 93.7288 -149.9973 95.2186 -146.3946 -30.1207 176.9231 -63.9268 53.5683 55.9904 175.1405 -67.3644 -59.3849 178.9733 62.7868 61.877 -59.7648 -175.9513 0.2286 -118.0281 111.3679 -108.3845 133.3588 2.7548 113.1 -5.1567 -135.7607 3.9221 -118.8165 119.3257 103.1002 -19.6384 -141.4962 -118.0539 119.2075 -2.6503 -178.0266 -0.2401 -58.522 119.2645 67.3842 -114.8294 23.5703 -95.4349 139.8661 -78.0367 162.958 38.2591 155.927 36.9218 -87.7772 175.4412 -4.1027 -60.5869 119.8691 61.0827 -118.4612 66.3701 -54.6323 -174.2681 -50.5343 -171.5367 68.8275 -172.382 66.6156 -53.0202 -176.9654 -0.6437 2.6299 178.9516 -0.7379 179.2564 -176.5335 3.4608 -177.7147 62.1377 -56.9532 -60.9142 178.9383 59.8473 63.1465 -57.0011 -176.092 100.5045 -22.5897 -139.9016 -16.0384 -139.1326 103.5555 -138.9918 97.914 -19.3978 -88.0499 155.4116 35.5902 25.3296 -91.2088 148.9697 148.2127 31.6742 -88.1473 1.4327 126.3645 -118.6556 -121.7263 3.2055 118.1854 117.5315 -117.5366 -2.5567 -174.2992 66.8234 -59.9134 -53.4225 -172.2999 60.9633 67.6403 -51.2372 -177.974 82.2776 -155.8067 -41.1749 -163.3068 -41.3911 73.2407 -36.914 85.0017 -160.3665 175.9772 58.3435 -59.0022 53.3681 -64.2656 178.3887 -61.3769 -179.0106 63.6437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 25200 NPrTT= 125903 LenC2= 19344 LenP2D= 57492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 9.76D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00293 0.00296 0.00330 0.00369 0.00396 0.00421 0.00426 0.00454 0.00501 0.00513 0.00583 0.00894 0.01025 0.01081 0.01147 0.01457 0.01643 0.01681 0.01845 0.01928 0.02076 0.02147 0.02448 0.02932 0.03080 0.03301 0.03493 0.03722 0.03777 0.04105 0.04146 0.04269 0.04373 0.04473 0.04568 0.04613 0.04796 0.04856 0.04873 0.04912 0.05164 0.05388 0.05559 0.05599 0.05622 0.05658 0.05686 0.05803 0.05931 0.06049 0.06318 0.06336 0.06576 0.06732 0.06972 0.07112 0.07337 0.07355 0.07419 0.07566 0.07651 0.08360 0.08390 0.08455 0.08914 0.09091 0.09720 0.10047 0.11894 0.12239 0.12682 0.13122 0.13510 0.15255 0.15638 0.15869 0.15990 0.15996 0.16001 0.16001 0.16003 0.16012 0.16019 0.16088 0.16157 0.16174 0.16674 0.16786 0.17011 0.18827 0.19227 0.19712 0.19999 0.20740 0.21949 0.22135 0.22333 0.23045 0.23522 0.24665 0.24870 0.25074 0.25150 0.25521 0.25747 0.26220 0.27109 0.27213 0.27724 0.28382 0.28916 0.29035 0.29286 0.29530 0.29785 0.30063 0.30339 0.30896 0.31173 0.31335 0.31643 0.31732 0.31924 0.32143 0.32166 0.32197 0.32264 0.32346 0.32430 0.32547 0.32603 0.32711 0.32742 0.32827 0.33067 0.33101 0.33300 0.33357 0.33364 0.33501 0.33678 0.33704 0.33918 0.33930 0.34031 0.34117 0.34211 0.36372 0.37594 0.38673 0.39169 0.39852 0.43266 0.43390 0.47956 0.51430 0.52237 0.52368 0.54858 0.92079 1.06221 RFO step: Lambda=-5.60083909D-08. 1 2 0.00127051 0.00000054 0.00000026 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 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 3.39853 3.63901 2.34693 2.79273 1.86933 2.79766 1.87265 2.64219 1.88028 2.38192 2.84950 2.70256 2.69482 2.83033 2.80404 1.95551 2.78172 2.78408 1.94315 2.97418 2.95762 2.08107 2.96341 2.89518 2.08748 2.92831 2.93063 2.08782 2.62412 2.76884 2.91155 2.10104 2.93728 2.94595 2.08191 2.08724 2.08921 2.08664 2.97767 2.90315 2.09263 2.08691 2.08484 2.09585 2.08361 2.91408 2.11116 2.09035 2.08976 2.08789 2.91300 2.08834 2.09714 2.09618 2.13201 2.11348 2.08658 2.09004 1.78029 1.91182 1.89268 1.89826 1.64232 1.91890 2.38054 1.82271 1.92337 1.90755 2.00671 1.95022 1.96561 1.53971 1.81528 1.93934 2.17585 1.96809 1.95761 1.50816 2.07053 1.97470 2.06069 1.90903 1.91043 1.76974 2.02095 1.90544 1.93095 1.93797 1.89645 2.32773 2.36205 1.59283 2.15937 2.18007 1.93716 1.90804 2.16910 2.20567 1.84766 1.93477 1.91823 1.97093 1.87401 1.91612 1.86014 1.92858 1.88568 1.80965 1.97954 1.99560 1.94121 1.92621 1.93781 1.89677 1.87207 1.88789 1.86347 1.94969 1.88412 1.98144 1.89844 1.88409 1.83199 1.96544 1.93140 1.93851 1.93856 1.85973 1.84225 1.90194 1.93744 1.89756 1.98996 1.89273 1.82794 1.95229 1.90595 1.97359 1.89576 1.90583 1.93868 1.93640 1.92713 1.87962 1.89666 1.88359 2.14157 1.95905 2.18254 1.97440 1.91105 1.88619 1.90181 1.91868 1.86879 1.93751 1.88754 1.95572 1.90996 1.91905 1.85143 1.99587 1.91495 1.91066 1.88783 1.87451 1.87604 -0.54002 2.73584 3.08804 -1.24013 0.95498 2.87164 -1.26842 0.85298 -3.06403 -0.92018 1.19146 0.04449 -3.10377 -0.01337 2.17464 -1.99892 -2.50862 -0.32061 1.78902 -3.09496 0.01342 -0.91632 2.19205 0.14407 -2.96968 -1.94023 1.22921 0.53006 2.70581 -1.50855 -1.51677 0.65898 2.72780 -0.68574 1.34959 -2.85022 1.37196 -2.87590 -0.79252 -3.13864 -1.04316 0.99135 0.87594 2.97142 -1.27725 -0.99814 -3.12255 1.10581 1.26292 -0.86149 -2.91631 0.01219 -2.08556 1.92434 -1.83506 2.35038 0.07709 1.97043 -0.12732 -2.40060 0.34899 -1.74161 2.39531 2.05377 -0.03683 -2.18309 -1.74834 2.44425 0.29798 3.09440 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0.00085 0.00120 0.00126 0.00125 -0.00030 -0.00028 -0.00033 -0.00067 -0.00066 -0.00070 -0.00001 0.00000 -0.00001 -0.00027 -0.00026 -0.00026 0.00024 0.00029 0.00026 0.00051 0.00056 0.00053 0.00009 0.00004 0.00013 0.00006 0.00001 0.00010 0.00016 0.00010 0.00019 -0.00027 -0.00037 -0.00031 -0.00026 -0.00036 -0.00030 -0.00037 -0.00047 -0.00041 -0.00046 -0.00010 -0.00058 -0.00021 -0.00046 -0.00010 0.00045 0.00051 0.00054 0.00050 0.00056 0.00058 0.00037 0.00043 0.00045 0.00045 0.00016 0.00054 0.00026 0.00053 0.00024 -0.00035 -0.00033 -0.00043 -0.00048 -0.00046 -0.00056 -0.00045 -0.00043 -0.00053 -0.00025 -0.00021 0.00004 0.00008 0.00048 0.00029 0.00043 0.00025 -0.00008 -0.00011 -0.00008 -0.00008 -0.00012 -0.00009 -0.00003 -0.00007 -0.00004 0.00078 0.00091 0.00083 0.00075 0.00089 0.00081 0.00074 0.00088 0.00080 -0.00032 -0.00023 -0.00032 -0.00027 -0.00018 -0.00028 -0.00024 -0.00015 -0.00024 -0.00100 -0.00114 -0.00115 -0.00101 -0.00115 -0.00116 -0.00113 -0.00127 -0.00128 -0.00031 -0.00036 -0.00027 -0.00030 -0.00035 -0.00026 -0.00021 -0.00025 -0.00017 -0.00026 -0.00024 -0.00026 -0.00021 -0.00019 -0.00022 -0.00026 -0.00024 -0.00026 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00004 0.00004 0.00003 0.00004 3.39853 3.63904 2.34691 2.79273 1.86933 2.79763 1.87265 2.64220 1.88027 2.38182 2.84948 2.70262 2.69484 2.83036 2.80416 1.95559 2.78166 2.78402 1.94312 2.97417 2.95768 2.08106 2.96350 2.89516 2.08746 2.92830 2.93058 2.08782 2.62406 2.76890 2.91157 2.10103 2.93730 2.94593 2.08191 2.08724 2.08921 2.08666 2.97769 2.90310 2.09265 2.08692 2.08481 2.09583 2.08362 2.91405 2.11118 2.09035 2.08975 2.08788 2.91299 2.08835 2.09715 2.09619 2.13200 2.11349 2.08658 2.09005 1.78043 1.91182 1.89269 1.89830 1.64230 1.91889 2.38004 1.82249 1.92322 1.90736 2.00682 1.95030 1.96567 1.53976 1.81530 1.93937 2.17565 1.96812 1.95769 1.50814 2.07043 1.97471 2.06077 1.90907 1.91044 1.76980 2.02099 1.90535 1.93097 1.93793 1.89644 2.32767 2.36212 1.59282 2.15937 2.18008 1.93712 1.90814 2.16904 2.20563 1.84773 1.93472 1.91823 1.97083 1.87412 1.91609 1.86015 1.92856 1.88565 1.80973 1.97953 1.99556 1.94121 1.92619 1.93787 1.89676 1.87198 1.88795 1.86345 1.94968 1.88401 1.98150 1.89846 1.88415 1.83192 1.96537 1.93156 1.93847 1.93857 1.85974 1.84225 1.90184 1.93742 1.89761 1.98999 1.89276 1.82796 1.95233 1.90597 1.97358 1.89577 1.90576 1.93869 1.93639 1.92713 1.87966 1.89665 1.88357 2.14163 1.95898 2.18256 1.97443 1.91097 1.88623 1.90186 1.91864 1.86878 1.93750 1.88755 1.95573 1.90997 1.91904 1.85142 1.99586 1.91496 1.91072 1.88779 1.87449 1.87604 -0.54035 2.73584 3.08794 -1.24013 0.95489 2.87059 -1.26956 0.85177 -3.06396 -0.92009 1.19150 0.04480 -3.10364 -0.01348 2.17434 -1.99909 -2.50809 -0.32027 1.78948 -3.09451 0.01352 -0.91633 2.19171 0.14383 -2.96996 -1.93991 1.22948 0.53085 2.70666 -1.50771 -1.51557 0.66024 2.72906 -0.68603 1.34930 -2.85055 1.37129 -2.87655 -0.79322 -3.13865 -1.04316 0.99135 0.87567 2.97117 -1.27751 -0.99790 -3.12226 1.10606 1.26343 -0.86092 -2.91579 0.01228 -2.08552 1.92447 -1.83499 2.35039 0.07719 1.97059 -0.12722 -2.40041 0.34872 -1.74198 2.39500 2.05350 -0.03719 -2.18340 -1.74871 2.44378 0.29757 3.09393 -0.01295 -1.08258 2.09372 1.11666 -1.99022 0.69959 -1.42034 2.74824 -1.08305 3.08020 0.96559 3.00155 0.88162 -1.23299 2.97049 -0.28925 -1.15920 1.86425 0.94806 -2.31168 0.99978 -1.10685 3.08297 -1.00076 -3.10739 1.08243 -3.13252 1.04404 -1.04932 3.12455 -0.04558 0.10279 -3.06734 0.14273 -3.00590 -2.96627 0.16828 -3.12417 1.06881 -1.01873 -1.05420 3.13878 1.05125 1.03643 -1.05378 -3.14131 1.80466 -0.30633 -2.38577 -0.23130 -2.34229 1.86145 -2.40586 1.76634 -0.31310 -1.41962 2.82536 0.71142 0.56771 -1.47050 2.69875 2.73187 0.69366 -1.42028 -0.17308 1.95553 -2.26116 -2.32931 -0.20069 1.86580 1.85588 -2.29869 -0.23220 -3.06986 1.08329 -1.03509 -0.96149 -3.09153 1.07328 1.14459 -0.98545 -3.10382 1.22168 -2.93671 -0.90686 -3.00275 -0.87796 1.15190 -0.89003 1.23477 -3.01856 -3.11008 1.09099 -0.93599 1.04320 -1.03891 -3.06589 -0.99981 -3.08192 1.17429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.005421 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167947e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 23 25 25 25 26 26 27 27 27 14 17 13 16 46 22 51 24 52 24 10 13 15 19 21 41 26 27 53 11 12 28 13 16 29 14 18 30 15 24 23 31 20 21 32 33 34 35 20 22 36 37 38 39 40 25 42 43 44 45 26 47 48 49 50 54 55 56 1.7984 1.9257 1.2419 1.4779 0.9892 1.4805 0.991 1.3982 0.995 1.2605 1.5079 1.4301 1.426 1.4977 1.4838 1.0348 1.472 1.4733 1.0283 1.5739 1.5651 1.1013 1.5682 1.5321 1.1046 1.5496 1.5508 1.1048 1.3886 1.4652 1.5407 1.1118 1.5543 1.5589 1.1017 1.1045 1.1056 1.1042 1.5757 1.5363 1.1074 1.1043 1.1033 1.1091 1.1026 1.5421 1.1172 1.1062 1.1059 1.1049 1.5415 1.1051 1.1098 1.1093 1.1282 1.1184 1.1042 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 22 24 10 10 13 19 19 21 26 26 27 7 7 7 11 11 12 10 10 10 13 13 16 10 10 10 14 14 18 2 2 7 1 1 12 7 7 14 3 3 3 11 11 23 1 1 1 20 20 21 12 12 12 33 33 34 8 8 8 20 20 22 17 17 17 19 19 37 8 8 8 17 17 39 4 4 4 19 19 25 16 16 16 43 43 44 5 5 6 22 22 22 26 26 47 9 9 9 25 25 49 9 9 9 54 54 55 1 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 17 46 51 52 13 15 15 21 41 41 27 53 53 11 12 28 12 28 28 13 16 29 16 29 29 14 18 30 18 30 30 7 11 11 12 15 15 14 24 24 11 23 31 23 31 31 20 21 32 21 32 32 33 34 35 34 35 35 20 22 36 22 36 36 19 37 38 37 38 38 17 39 40 39 40 40 19 25 42 25 42 42 43 44 45 44 45 45 6 15 15 26 47 48 47 48 48 25 49 50 49 50 50 54 55 56 55 56 56 102.003 109.5389 108.4424 108.7623 94.098 109.9451 136.3949 104.4335 110.2009 109.2943 114.9761 111.7393 112.6212 88.2187 104.0081 111.1159 124.667 112.7631 112.1628 86.4113 118.6328 113.1419 118.0687 109.3793 109.4598 101.3984 115.7917 109.1737 110.6352 111.0373 108.6586 133.3694 135.3356 91.2623 123.7226 124.909 110.9912 109.3228 124.2801 126.3756 105.863 110.8539 109.9067 112.9258 107.3731 109.7854 106.5782 110.4994 108.0416 103.6853 113.419 114.3395 111.2233 110.3636 111.0285 108.677 107.262 108.1682 106.7689 111.7092 107.9521 113.528 108.7728 107.9504 104.9653 112.6114 110.661 111.0684 111.0716 106.5545 105.5529 108.9729 111.0073 108.722 114.0162 108.4457 104.7334 111.858 109.2028 113.0787 108.6189 109.1958 111.0783 110.9478 110.4162 107.6944 108.6705 107.9217 122.7032 112.2455 125.0501 113.1247 109.4951 108.0707 108.9658 109.9321 107.0737 111.011 108.148 112.0545 109.4325 109.9533 106.0794 114.3549 109.7187 109.4727 108.1647 107.4014 107.4893 -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|-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 17 17 14 14 14 46 46 46 51 51 51 52 52 13 13 13 15 15 15 10 10 15 15 10 10 13 13 21 21 21 41 41 41 19 19 19 41 41 41 27 27 27 53 53 53 26 26 26 53 53 53 7 7 7 12 12 12 28 28 28 7 7 7 11 11 11 28 28 28 10 10 16 16 29 29 10 10 10 13 13 13 29 29 29 10 10 18 18 30 30 10 10 10 14 14 14 30 30 30 1 1 12 12 7 7 14 14 3 3 3 11 11 11 31 31 31 1 1 1 21 21 21 32 32 32 1 1 1 20 20 20 32 32 32 8 8 8 22 22 22 36 36 36 8 8 8 20 20 20 36 36 36 4 4 4 19 19 19 42 42 42 22 22 22 47 47 47 48 48 1 1 1 1 1 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 14 14 17 17 17 16 16 16 22 22 22 24 24 10 10 10 10 10 10 13 13 13 13 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 24 24 24 24 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 12 15 20 21 32 11 23 31 19 25 42 6 15 11 12 28 11 12 28 2 11 2 11 14 24 14 24 20 22 36 20 22 36 17 39 40 17 39 40 25 49 50 25 49 50 54 55 56 54 55 56 13 16 29 13 16 29 13 16 29 14 18 30 14 18 30 14 18 30 2 7 2 7 2 7 3 23 31 3 23 31 3 23 31 1 15 1 15 1 15 33 34 35 33 34 35 33 34 35 7 24 7 24 5 6 5 6 43 44 45 43 44 45 43 44 45 19 37 38 19 37 38 19 37 38 8 39 40 8 39 40 8 39 40 17 37 38 17 37 38 17 37 38 4 25 42 4 25 42 4 25 42 26 47 48 26 47 48 26 47 48 9 49 50 9 49 50 9 49 -30.941 156.7521 176.9315 -71.0541 54.7161 164.5327 -72.6749 48.8719 -175.5562 -52.7223 68.2654 2.5493 -177.8328 -0.7663 124.5974 -114.5298 -143.7333 -18.3696 102.5032 -177.3281 0.7689 -52.5015 125.5955 8.2547 -170.1502 -111.1667 70.4284 30.3701 155.0314 -86.4338 -86.9045 37.7568 156.2916 -39.2899 77.3258 -163.3056 78.6076 -164.7768 -45.4081 -179.8309 -59.7685 56.8004 50.1876 170.2499 -73.1812 -57.1894 -178.9092 63.358 72.3601 -49.3597 -167.0925 0.6984 -119.4937 110.2565 -105.1409 134.667 4.4172 112.8974 -7.2947 -137.5445 19.9955 -99.7868 137.2413 117.6721 -2.1102 -125.0821 -100.1727 140.045 17.0731 177.2958 -0.7362 -61.9944 119.9737 64.0065 -114.0254 40.0578 -81.4089 157.4316 -62.0828 176.4504 55.2909 171.9553 50.4886 -70.6709 170.1708 -16.5819 -66.4483 106.7991 54.2895 -132.4631 57.3032 -63.3991 176.6659 -57.3118 -178.0141 62.0509 -179.4542 59.8435 -60.0915 179.0377 -2.5993 5.8869 -175.7501 8.1507 -172.242 -169.9796 9.6276 -178.9972 61.2447 -58.3638 -60.3964 179.8455 60.2369 59.3848 -60.3733 -179.9819 103.3551 -17.6033 -136.7419 -13.2958 -134.2542 106.6072 -137.8881 101.1535 -17.9851 -81.3198 161.8943 40.7796 32.5433 -84.2426 154.6427 156.5382 39.7522 -81.3624 -9.8597 112.1093 -129.489 -133.4018 -11.4328 106.9689 106.3986 -131.6324 -13.2307 -175.8722 62.0882 -59.2905 -55.0723 -177.1119 61.5094 65.592 -56.4476 -177.8263 70.0117 -168.2477 -51.944 -172.0328 -50.2922 66.0116 -50.9801 70.7605 -172.9358 -178.1938 62.5107 -53.6274 59.7689 -59.5267 -175.6647 -57.287 -176.5825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.2746999999997 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.0949 -3.5778 -1.7002 3.9624 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IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 306 306 306 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 125903 LenC2= 19054 LenP2D= 56446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.20D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 306 306 306 306 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1639.38413194900 -1639.37506326647 0.009068682532 -1639.78393283001 -0.408869563547 -1639.74512377791 0.038809052099 -1639.96275910790 -0.217635329982 -1639.98247044088 -0.019711332982 -1639.98435524076 -0.001884799877 -1639.98519087026 -0.000835629507 -1639.98520979049 -0.000018920231 -1639.98534803552 -0.000138245026 -1639.98534883690 -0.000000801379 -1639.98534726652 0.000001570377 -1639.98535461097 -0.000007344448 -1639.98535486386 -0.000000252887 -1639.98535486882 -0.000000004962 -1639.98535486947 -0.000000000647 -1639.98535486956 -0.000000000096 -1639.98535486960 -0.000000000032 -1639.98535487 18 1.634302661065e+03 -9.380856686885e+03 3.340082499484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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. 3.73212604e-02 -1.40762499e+00 -6.68921632e-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 16 8 8 8 8 8 7 7 7 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 0.027583522 0.021247331 -0.016658870 -0.036871865 0.072085287 -0.009762414 0.012082080 -0.000984929 0.019373332 -0.001950585 -0.001341552 -0.023593741 -0.023306831 0.015698537 0.018002815 0.064728136 0.016576149 -0.023928407 -0.000137939 0.000852817 -0.008162760 -0.008522122 0.007048798 0.000042819 -0.003433357 0.017654634 -0.005281684 0.002234096 -0.002341485 0.010577236 -0.006010606 0.002208646 -0.005094692 0.002793650 -0.006640001 0.008797197 0.036389191 -0.071124234 0.014014537 -0.009944657 -0.005102818 0.008544905 -0.007596796 0.017028298 0.015830112 -0.008352272 0.000132616 -0.007232581 -0.006972704 -0.019285364 -0.006062165 0.001621713 -0.005593027 -0.012521054 0.007576272 -0.004572883 0.005938144 0.006307098 -0.002979569 -0.014919044 0.007698686 -0.021314972 0.005300760 -0.001844866 -0.013562045 -0.000094011 -0.003150758 -0.002837454 -0.005044154 -0.048630535 -0.018354351 0.014534956 -0.003801409 -0.003019999 0.012083110 0.002524056 -0.010242145 0.014536136 -0.001528697 -0.010071290 0.011359285 0.000007097 0.006309471 -0.007086503 -0.000232945 0.000963386 0.003954623 -0.002979678 0.004303487 -0.004566355 0.003024525 -0.000974253 -0.006840278 0.008843606 0.003457522 0.004756518 -0.001261762 0.003819952 -0.001583256 -0.003652038 -0.004274810 0.000598022 -0.004067911 -0.000979277 -0.001464571 -0.000850840 0.009289503 0.000266191 -0.001820551 -0.002378520 0.004294998 -0.000975933 -0.001268293 0.001516370 -0.002186748 0.002480664 -0.002002862 0.001852263 0.000923876 -0.000745227 0.001370654 0.003452738 0.002195351 -0.002298431 -0.004727173 0.006955745 -0.001306980 0.002375408 -0.006546037 -0.006315526 -0.001697613 0.002939013 0.005065557 -0.001850561 0.001185694 -0.010262594 -0.002825731 0.005169763 -0.000000035 0.005526054 -0.000978415 -0.000750093 0.001544182 -0.003381345 0.002282503 -0.002637895 -0.002236907 0.003343519 0.004262520 -0.004958713 0.009405128 0.009390324 0.000364356 0.000008589 -0.006397325 -0.002963396 0.001631295 -0.005835894 -0.001974510 0.002370600 0.005363847 -0.007942655 0.001904267 0.000617521 0.000525106 -0.001630037 0.000601894 -0.000030489 0.072085287 0.013488629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1640.02526519507 -1640.02528290797 -0.000017712904 -1640.02528248278 0.000000425190 -1640.02528307917 -0.000000596389 -1640.02528311929 -0.000000040125 -1640.02528313496 -0.000000015671 -1640.02528313554 -0.000000000572 -1640.02528313558 -0.000000000041 -1640.02528313567 -0.000000000095 -1640.02528314 9 1.633080180539e+03 -9.277282660501e+03 3.288855198847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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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-0.221617 -0.213905 -0.185576 -0.179700 -0.168076 -0.090100 -0.037268 -0.008810 0.020919 0.027320 0.030153 0.033749 0.048847 0.058262 0.061480 0.062752 0.068294 0.070295 0.087447 0.093686 0.095975 0.100565 0.104117 0.104715 0.109126 0.115846 0.116690 0.121768 0.125639 0.128263 0.130619 0.135864 0.140566 0.142098 0.144666 0.146185 0.152013 0.152645 0.155287 0.160152 0.165044 0.170234 0.172024 0.178725 0.179921 0.182901 0.185005 0.190941 0.194171 0.196151 0.202744 0.210577 0.218530 0.220445 0.227169 0.230876 0.233914 0.237024 0.238863 0.243295 0.248047 0.252733 0.257162 0.262606 0.264086 0.267020 0.277896 0.284146 0.288756 0.293247 0.298661 0.308320 0.310798 0.315224 0.321365 0.327554 0.333926 0.340686 0.341938 0.344474 0.348970 0.355785 0.359169 0.365775 0.367818 0.378280 0.381191 0.383796 0.388268 0.393846 0.401434 0.405151 0.411195 0.414513 0.427137 0.436282 0.439806 0.441539 0.447648 0.452025 0.457489 0.465954 0.476584 0.479972 0.486353 0.489451 0.492544 0.509114 0.514483 0.520032 0.526711 0.535315 0.542437 0.546276 0.550266 0.564340 0.573082 0.587664 0.599493 0.605267 0.620636 0.626660 0.641756 0.652542 0.660709 0.672592 0.683767 0.708799 0.711188 0.720703 0.735723 0.740556 0.759656 0.769070 0.770975 0.774413 0.783692 0.799714 0.816425 0.817695 0.828999 0.841059 0.856415 0.860337 0.867678 0.879028 0.887603 0.896625 0.906411 0.915735 0.923436 0.928818 0.938845 0.944180 0.968517 0.975353 0.980589 0.993721 0.998456 1.007200 1.010222 1.023732 1.028266 1.037889 1.040489 1.042250 1.046321 1.051251 1.056525 1.067781 1.071669 1.090850 1.098480 1.102934 1.105683 1.118478 1.125064 1.142760 1.152039 1.158133 1.172695 1.173658 1.190660 1.208544 1.221112 1.233700 1.238216 1.271741 1.290725 1.303208 1.337130 1.390299 1.423192 1.472077 1.484227 1.520170 1.582312 1.609030 1.624058 1.663115 1.693629 1.716060 1.734700 5.151089 5.180196 5.301629 7.504162 22.323811 22.429163 22.463626 22.509697 22.519886 22.549586 22.556479 22.567465 22.598673 22.611215 22.620672 22.627185 22.643349 22.660100 22.673962 22.680554 22.693220 22.728201 31.499354 31.526144 31.540033 41.470857 41.483962 41.511222 41.545576 41.553612 191.767238 121.095954 29.115928 29.118722 29.118469 29.117284 29.116951 22.043905 22.048445 22.049594 15.956295 15.956535 15.960836 15.954371 15.955100 15.959762 15.957164 15.958007 15.957836 15.957605 15.958026 15.959206 15.954845 15.958616 15.956463 15.956492 15.956196 15.956064 18.393402 17.453409 17.462047 17.472201 2.497467 2.456584 2.528659 2.498099 2.838251 1.974406 1.647482 1.767322 1.677911 1.625626 1.631375 1.619310 1.585953 1.579106 1.648856 1.668370 1.520224 1.556903 1.733845 1.529155 1.644872 1.553869 1.494090 1.394719 1.425503 1.536077 1.657747 1.329450 1.304405 1.291417 1.363456 1.173334 1.200835 1.365281 1.507756 1.361426 1.806178 1.738683 1.163490 1.571244 1.511307 1.302062 1.317229 1.525895 1.429591 1.097450 1.318834 1.389959 1.477942 1.462905 1.539290 1.562647 1.397343 1.750031 1.262736 1.557905 1.381854 1.729920 1.327604 1.654936 1.384643 1.499328 1.451592 1.638768 1.902897 1.880086 1.804498 2.280941 2.015026 2.274249 2.258952 2.203343 2.317821 1.772706 1.918567 1.634771 1.935324 2.176633 1.958355 2.124340 1.993489 1.590993 1.789096 1.604771 1.405857 1.211366 1.388974 1.201264 1.500311 1.518765 1.139200 1.346717 1.446582 1.392744 1.299871 1.397910 1.532355 1.400877 1.525707 1.694673 1.483464 1.392463 1.285635 1.329712 1.198597 1.409758 1.483914 1.553422 1.311124 1.472005 1.849647 1.453310 1.180869 1.216819 1.406466 1.231823 1.387611 1.673225 1.357936 1.434276 1.747848 1.743290 1.593884 1.530673 1.564626 1.753403 1.577728 1.830846 1.616605 1.654537 1.762266 1.567947 1.328069 1.267338 1.761085 1.566448 1.391090 1.513457 1.731897 1.644591 1.736679 1.815622 1.649762 1.860109 1.616264 1.600763 1.912398 1.658042 1.568798 1.945160 1.906471 1.845427 1.995708 2.041160 2.198908 1.934927 2.041774 1.663453 2.025729 2.309438 2.078962 1.993399 2.211719 2.057804 2.229382 2.045617 2.113474 2.235534 2.423655 2.051416 2.551420 2.115459 2.187692 2.032371 2.032467 1.925836 2.046226 2.319443 1.975379 2.216824 2.197690 2.214196 2.093420 2.600782 2.101700 2.257084 2.126091 2.707491 2.046462 2.513014 2.300738 2.078522 2.228085 2.363211 2.341072 2.501869 2.371195 2.429949 2.386236 2.512723 2.359259 2.575860 2.464128 2.442504 2.427667 2.442504 2.479902 2.543556 2.746560 2.719261 2.630386 2.781001 2.734041 2.862289 2.683141 2.677144 2.927679 2.976913 2.980181 2.786963 2.997498 2.971620 2.969173 2.710705 2.864551 2.780041 2.964032 2.837258 3.002059 2.969129 2.993918 2.839372 2.877500 2.940501 2.957400 2.884511 2.645300 2.832026 2.868814 2.836393 2.647939 2.723728 2.744087 2.664171 2.728200 2.821472 2.808660 2.763140 2.704424 2.808117 2.713754 2.815657 2.946205 2.575252 3.218026 2.732346 2.706453 2.734962 2.882414 3.011975 2.941496 2.998304 3.228443 3.433831 3.257369 3.208077 3.305602 4.260290 3.834302 4.611999 4.521456 4.785780 5.043100 5.145381 13.846345 13.866109 13.871008 29.806966 57.409444 57.412737 57.413809 57.410008 57.411920 57.397719 57.399280 57.405771 57.403753 57.397504 57.392251 57.390537 57.398259 57.387558 57.373041 57.383646 57.382262 57.395366 80.073132 80.072570 80.074335 105.853551 105.851315 105.848883 105.842655 105.842820 495.339931 1.633080180539D+03 PT14318.900S 2017-11-22T20:19:38.000+01:00 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74109 1.22726 0.97903 1.00547 1.09173 0.85575 1.79372 1.79628 1.80584 0.21105 0.21079 0.20918 0.64763 0.67992 0.80123 0.38464 0.44892 0.73605 1.13245 0.85919 0.97872 0.82381 1.17932 1.14775 1.08525 0.33454 0.22717 0.34959 1.13228 0.85954 0.94046 0.90787 1.13223 1.30825 1.02420 0.37624 0.49721 0.27625 1.13229 0.85952 0.94077 0.90741 1.17844 1.22000 1.06459 0.37606 0.41308 0.35007 1.13230 0.85942 0.95102 0.87990 1.21906 1.02739 1.21998 0.42578 0.23624 0.45001 1.13245 0.85922 0.97170 0.84342 1.06883 1.24947 1.09356 0.22183 0.41276 0.37450 1.15957 0.83050 0.84969 0.81941 0.93147 0.91207 1.13471 0.04764 0.10816 0.37151 1.15948 0.83081 0.84515 0.78002 0.94387 1.12078 0.94505 0.18479 0.31687 0.17044 1.15949 0.83086 0.84655 0.77416 0.93780 0.97295 1.09524 0.13689 0.20156 0.31995 1.17440 0.81392 0.73320 0.62177 0.86664 0.79629 0.90988 0.00135 0.09143 0.21749 1.17430 0.81389 0.73189 0.61531 0.86701 0.85528 0.92381 -0.00174 0.05366 0.17060 1.17428 0.81400 0.72142 0.60022 0.85842 0.89204 0.88754 0.01866 0.08440 0.01449 1.17458 0.81376 0.79414 0.29098 0.83807 0.90517 0.73278 0.14495 0.08226 0.16681 1.17435 0.81382 0.74780 0.61861 0.87833 0.91732 0.81660 0.03012 0.08843 0.25030 1.17424 0.81395 0.74988 0.37315 0.82985 0.91702 0.87331 -0.04393 0.01793 0.12226 1.17442 0.81410 0.74479 0.55709 0.91916 0.91099 0.72245 0.14134 0.10181 0.00583 1.17434 0.81392 0.71612 0.72306 0.91013 0.82635 0.88838 0.16018 0.08978 0.16722 1.17421 0.81424 0.72491 0.70902 0.92879 0.92625 0.87012 0.22917 0.22757 0.13184 1.17441 0.81402 0.73347 0.57617 0.88844 0.89324 0.79253 0.03693 0.14736 0.05584 1.17427 0.81411 0.72045 0.65695 0.82784 0.94681 0.89893 0.01004 0.28429 0.15682 1.17437 0.81416 0.73337 0.60298 0.80163 0.92259 0.89591 0.10972 0.20320 0.19028 1.17446 0.81402 0.74501 0.56722 0.90066 0.90811 0.73593 0.09349 0.16643 0.02420 1.17422 0.81428 0.72873 0.67388 0.92454 0.89000 0.91441 0.22531 0.16396 0.21982 1.17447 0.81384 0.80307 0.17141 0.84875 0.88123 0.77668 0.11549 0.14481 0.14630 1.17425 0.81416 0.72279 0.62510 0.87371 0.88062 0.92493 0.12307 0.11005 0.21212 1.17436 0.81422 0.73099 0.62773 0.84232 0.89437 0.88171 0.10775 0.12592 0.17372 1.17428 0.81439 0.73397 0.68047 0.90862 0.84953 0.92399 0.20527 0.14099 0.21026 0.50744 0.18149 0.50945 0.24070 0.51040 0.25059 0.51327 0.25796 0.51431 0.22409 0.51275 0.25407 0.51351 0.25551 0.51625 0.25920 0.51394 0.24494 0.50484 0.21183 0.51371 0.24968 0.51362 0.26782 0.51426 0.23960 0.50685 0.22679 0.51418 0.27562 0.51259 0.26526 0.51428 0.26913 0.51080 0.25635 0.49438 0.15493 0.50557 0.24252 0.51003 0.27784 0.51273 0.26648 0.51790 0.32204 0.49585 0.16717 0.47006 0.14918 0.51062 0.24347 0.51714 0.28517 0.51353 0.25786 0.51373 0.25659 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 S O O O O O N N N 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 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0.30832 0.31080 0.31522 0.32137 0.32755 0.33393 0.34069 0.34194 0.34447 0.34897 0.35579 0.35917 0.36577 0.36782 0.37828 0.38119 0.38380 0.38827 0.39385 0.40143 0.40515 0.41119 0.41451 0.42714 0.43628 0.43981 0.44154 0.44765 0.45202 0.45749 0.46595 0.47658 0.47997 0.48635 0.48945 0.49254 0.50911 0.51448 0.52003 0.52671 0.53531 0.54244 0.54628 0.55027 0.56434 0.57308 0.58766 0.59949 0.60527 0.62064 0.62666 0.64176 0.65254 0.66071 0.67259 0.68377 0.70880 0.71119 0.72070 0.73572 0.74056 0.75966 0.76907 0.77097 0.77441 0.78369 0.79971 0.81642 0.81770 0.82900 0.84106 0.85641 0.86034 0.86768 0.87903 0.88760 0.89662 0.90641 0.91573 0.92344 0.92882 0.93884 0.94418 0.96852 0.97535 0.98059 0.99372 0.99846 1.00720 1.01022 1.02373 1.02827 1.03789 1.04049 1.04225 1.04632 1.05125 1.05653 1.06778 1.07167 1.09085 1.09848 1.10293 1.10568 1.11848 1.12506 1.14276 1.15204 1.15813 1.17269 1.17366 1.19066 1.20854 1.22111 1.23370 1.23822 1.27174 1.29073 1.30321 1.33713 1.39030 1.42319 1.47208 1.48423 1.52017 1.58231 1.60903 1.62406 1.66311 1.69363 1.71606 1.73470 5.15109 5.18020 5.30163 7.50416 22.32381 22.42916 22.46363 22.50970 22.51989 22.54959 22.55648 22.56747 22.59867 22.61121 22.62067 22.62719 22.64335 22.66010 22.67396 22.68055 22.69322 22.72820 31.49935 31.52614 31.54003 41.47086 41.48396 41.51122 41.54558 41.55361 191.76724 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 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10318 -18.80142 -18.76703 -18.76027 -18.75782 -18.74839 -14.03325 -13.98840 -13.98266 -10.03360 -10.00260 -9.96886 -9.96055 -9.95572 -9.95535 -9.94860 -9.94365 -9.94033 -9.93221 -9.92985 -9.92634 -9.92614 -9.91252 -9.90696 -9.90243 -9.90243 -9.89450 -7.70380 -5.72674 -5.72149 -5.71400 -1.00767 -0.95813 -0.93504 -0.92828 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74110 1.22725 0.97922 1.00609 1.08839 0.88140 1.79277 1.79467 1.80635 0.21157 0.21142 0.20949 0.62949 0.65272 0.80228 0.41961 0.47047 0.78431 1.13254 0.85914 0.97999 0.84662 1.19011 1.13476 1.04971 0.34122 0.27711 0.36859 1.13236 0.85949 0.94351 0.92489 1.13870 1.33006 0.96707 0.39920 0.52438 0.24194 1.13236 0.85946 0.94433 0.92484 1.11421 1.24611 1.07363 0.32746 0.45328 0.37496 1.13238 0.85934 0.95636 0.89412 1.20347 1.06617 1.17042 0.42843 0.27950 0.40965 1.13255 0.85914 0.97662 0.86165 1.04400 1.19854 1.12615 0.26502 0.38396 0.39398 1.15941 0.83068 0.83968 0.76953 0.94771 0.92938 1.15039 0.06158 0.10588 0.39693 1.15948 0.83079 0.84483 0.78862 0.93707 1.02834 1.04530 0.15911 0.18312 0.28915 1.15934 0.83107 0.83358 0.74064 0.98843 0.92534 1.13353 0.18512 0.11285 0.38052 1.17440 0.81395 0.73523 0.61589 0.87123 0.79001 0.91147 0.00736 0.07562 0.20026 1.17434 0.81392 0.73225 0.62197 0.85237 0.85217 0.92378 0.02175 0.05473 0.16377 1.17433 0.81401 0.72156 0.62572 0.85406 0.89292 0.86992 0.03598 0.11551 0.01238 1.17463 0.81392 0.79233 0.28663 0.82814 0.89320 0.72883 0.14414 0.08642 0.16445 1.17449 0.81386 0.74325 0.65350 0.85045 0.89049 0.79886 0.05406 0.09057 0.21486 1.17430 0.81401 0.75525 0.36886 0.82653 0.90798 0.86634 -0.06240 -0.00824 0.09767 1.17446 0.81410 0.74239 0.57864 0.92011 0.90424 0.71037 0.14924 0.08877 0.00876 1.17449 0.81396 0.71975 0.72257 0.89109 0.77653 0.89135 0.15085 0.14704 0.16268 1.17425 0.81427 0.72454 0.71159 0.92254 0.92741 0.85589 0.22932 0.22511 0.13723 1.17440 0.81402 0.73350 0.56640 0.87039 0.92390 0.78701 0.01028 0.20043 0.02981 1.17431 0.81412 0.72240 0.65365 0.81933 0.94138 0.89669 0.03385 0.26997 0.14869 1.17436 0.81415 0.73381 0.61642 0.83111 0.91810 0.87424 0.12938 0.19259 0.17938 1.17447 0.81400 0.74156 0.58192 0.87121 0.92618 0.73657 0.06502 0.18208 0.02751 1.17425 0.81430 0.72677 0.68290 0.92640 0.87146 0.91300 0.23503 0.13804 0.22020 1.17457 0.81384 0.80083 0.23156 0.81124 0.88115 0.76830 0.12114 0.15879 0.14308 1.17426 0.81417 0.72398 0.61921 0.87774 0.88422 0.91244 0.11980 0.10701 0.18731 1.17435 0.81424 0.73012 0.62326 0.85689 0.90954 0.85302 0.09459 0.16197 0.13061 1.17429 0.81442 0.73345 0.68027 0.87064 0.87312 0.93163 0.16691 0.16616 0.21459 0.51412 0.18788 0.51184 0.23660 0.51725 0.24097 0.51432 0.26591 0.51593 0.21754 0.50983 0.25380 0.51004 0.26924 0.51007 0.25425 0.51775 0.23743 0.50986 0.22607 0.51313 0.24555 0.51377 0.26202 0.51426 0.22284 0.50222 0.23685 0.51400 0.30134 0.50852 0.27771 0.50979 0.27433 0.50861 0.25894 0.48889 0.16107 0.50773 0.24190 0.50997 0.29256 0.51500 0.26858 0.51318 0.34544 0.48865 0.17956 0.47390 0.14358 0.50528 0.23949 0.51066 0.30005 0.51269 0.26291 0.51286 0.25853 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 S O O O O O N N N 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 0.291392 -0.179792 -0.461596 -0.450640 -0.399834 -0.241605 -0.191168 -0.265816 -0.290412 -0.195437 -0.211044 -0.116401 0.087294 -0.284394 0.259702 -0.091080 -0.450308 -0.722148 -0.110139 -0.474377 -0.463538 -0.120521 -0.702353 0.095489 -0.420134 -0.348595 -0.625497 0.297999 0.251567 0.241780 0.219769 0.266537 0.236364 0.220712 0.235684 0.244826 0.264074 0.241316 0.224211 0.262901 0.260933 0.184658 0.213773 0.215875 0.232448 0.350046 0.250373 0.197463 0.216414 0.141388 0.331789 0.382528 0.255224 0.189290 0.224399 0.228612 0.00000 3.91938150e-01 -2.05195276e+00 -5.80241380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9962 -5.2155 -1.4748 5.5108 -137.4197 -167.0015 -173.8152 29.4070 -0.1523 4.2838 21.9924 -7.5893 -14.4031 29.4070 -0.1523 4.2838 64.2517 37.0724 -10.4908 -38.3908 -114.6007 9.5597 -92.7148 17.3788 19.6411 14.2415 -16025.1674 -2304.9527 -1595.5291 878.2067 -115.4434 -262.8186 -119.4092 -1.7481 -269.3763 -3622.4002 -3491.9708 -606.4833 -294.1707 -27.7318 20.9593 0 -1640.0252831 5.931E-9 1.842E-5 16.3508225,-5.6424886,-10.7083339,21.8634103,-0.1132173,3.184906 C01[X(C18H29N3O5S1)] 0.3919381 -2.0519528 -0.5802414 @ -0.000013463 0.000002841 0.000001698 0.000012103 0.000000082 -0.000012046 0.000000471 -0.000017246 -0.000008568 0.000006685 -0.000002353 0.000010949 0.000005503 -0.000002540 0.000001126 -0.000038679 -0.000030360 0.000021685 0.000014604 -0.000051317 0.000042034 0.000055814 -0.000027844 0.000062091 0.000011025 0.000015690 -0.000030665 -0.000007009 0.000013397 0.000045777 0.000012466 -0.000020316 -0.000058828 -0.000015940 0.000003885 -0.000025266 -0.000025609 0.000039920 0.000003557 0.000009926 0.000021179 0.000008952 -0.000015102 -0.000018544 -0.000029286 0.000009220 0.000031402 0.000030903 0.000032795 -0.000018144 0.000016499 0.000010307 -0.000021209 0.000017466 0.000014978 0.000007971 -0.000050477 -0.000014647 -0.000015370 -0.000011570 -0.000059324 -0.000007378 -0.000041640 -0.000008132 -0.000015845 -0.000010207 0.000006354 -0.000021460 -0.000006421 0.000043325 0.000045385 -0.000054257 0.000004082 0.000010348 -0.000002618 0.000009169 -0.000005630 0.000006362 -0.000024961 -0.000016362 0.000008477 -0.000003206 -0.000001063 0.000001608 -0.000006820 -0.000014578 0.000008960 -0.000013035 0.000001721 0.000008131 -0.000003981 -0.000013924 0.000004963 0.000000865 -0.000000388 0.000000263 -0.000000253 -0.000004764 0.000000763 -0.000000579 -0.000005351 0.000008284 0.000000691 0.000010095 -0.000008797 -0.000005437 -0.000007607 0.000011806 -0.000002028 -0.000001937 0.000003062 0.000004716 0.000002510 0.000010818 0.000008198 0.000005246 0.000008403 0.000007736 0.000005079 0.000010120 -0.000010838 0.000038096 -0.000006898 -0.000002531 0.000010429 0.000004397 0.000003502 -0.000001204 0.000006310 0.000006101 0.000000940 0.000008565 -0.000001237 -0.000001296 0.000006977 -0.000007242 0.000012020 0.000006156 -0.000008326 0.000005026 0.000000550 0.000004799 0.000003059 -0.000000068 -0.000001090 0.000007171 -0.000004232 -0.000005215 -0.000000123 -0.000000358 0.000000781 0.000002272 -0.000004681 -0.000006722 -0.000001041 -0.000008594 -0.000005499 0.000017203 0.000010000 0.000004286 0.000009966 -0.000007442 0.000003594 0.000010136 -0.000008342 0.000002809 0.000012126 -0.000006452 370.2746999999997 AuxInfo=1/0/N:18,23,27,25,26,20,21,12,16,17,19,22,11,10,15,14,13,24,9,8,7,3,4,2,5,6,1/CRV:15.3,16.3,17.3,18.3,24.1,26.1/rA:56SO1OOOO1NNNCCCC3C3C3CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s2s7s11;s1s12;s7s14;s3s11;s1;s12;s8;s17s19;s8s17;s4s19;s16;s5s6s15;s22;s9s25;s9;s10;s11;s12;s16;s17;s18;s18;s18;s19;s20;s20;s21;s21;s8;s22;s23;s23;s23;s3;s25;s25;s26;s26;s4;s5;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000216262 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H29N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.2746999999997 0 1 AuxInfo=1/0/N:18,23,27,25,26,20,21,12,16,17,19,22,11,10,15,14,13,24,9,8,7,3,4,2,5,6,1/CRV:15.3,16.3,17.3,18.3,24.1,26.1/rA:56SO1OOOO1NNNCCCC3C3C3CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s2s7s11;s1s12;s7s14;s3s11;s1;s12;s8;s17s19;s8s17;s4s19;s16;s5s6s15;s22;s9s25;s9;s10;s11;s12;s16;s17;s18;s18;s18;s19;s20;s20;s21;s21;s8;s22;s23;s23;s23;s3;s25;s25;s26;s26;s4;s5;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7916.inp" -scrdir="/scratch/" chk=000216262-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 000216262 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000058 0.072092 0.023000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271770e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2715.3220486178 336 776 336 107 107 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 56 56 56 1.00e+00 60 F C18H29N3O5S 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 0 370.2746999999997 AuxInfo=1/0/N:18,23,27,25,26,20,21,12,16,17,19,22,11,10,15,14,13,24,9,8,7,3,4,2,5,6,1/CRV:15.3,16.3,17.3,18.3,24.1,26.1/rA:56SO1OOOO1NNNCCCC3C3C3CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s10;s2s7s11;s1s12;s7s14;s3s11;s1;s12;s8;s17s19;s8s17;s4s19;s16;s5s6s15;s22;s9s25;s9;s10;s11;s12;s16;s17;s18;s18;s18;s19;s20;s20;s21;s21;s8;s22;s23;s23;s23;s3;s25;s25;s26;s26;s4;s5;s9;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3403235 0.0641515 0.0597843 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= 25200 NPrTT= 125903 LenC2= 19054 LenP2D= 56446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.20D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 306 306 306 306 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1639.42098539744 -1639.25739167403 0.163593723407 -1639.70059495548 -0.443203281443 -1639.66043757751 0.040157377963 -1639.95534047787 -0.294902900359 -1640.01881015436 -0.063469676483 -1640.02257246260 -0.003762308247 -1640.02482223829 -0.002249775685 -1640.02491243293 -0.000090194646 -1640.02493625890 -0.000023825971 -1640.02494386775 -0.000007608848 -1640.02511462375 -0.000170755993 -1640.02512039203 -0.000005768287 -1640.02511939211 0.000000999922 -1640.02512052508 -0.000001132969 -1640.02512057046 -0.000000045378 -1640.02512057190 -0.000000001444 -1640.02512057207 -0.000000000167 -1640.02512057217 -0.000000000097 -1640.02512057 19 1.633081026088e+03 -9.277284426588e+03 3.288856231310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 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= 630000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 5.18D+02 1.21D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.51D+02 3.12D+00. 168 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 7.49D-01 1.32D-01. 168 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 8.61D-04 3.15D-03. 104 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.66D-07 2.60D-05. 9 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.51D-11 4.23D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.66D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 788 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.447 -16.451 255.636 -12.979 3.563 188.628 525.849 -82.325 489.471 -35.681 6.973 339.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8317.799S 2017-11-22T21:11:16.000+01:00 -88.10316 -18.80142 -18.76701 -18.76028 -18.75783 -18.74837 -14.03323 -13.98839 -13.98266 -10.03360 -10.00259 -9.96885 -9.96052 -9.95568 -9.95535 -9.94859 -9.94364 -9.94033 -9.93220 -9.92983 -9.92634 -9.92613 -9.91252 -9.90695 -9.90243 -9.90242 -9.89450 -7.70379 -5.72673 -5.72148 -5.71398 -1.00767 -0.95812 -0.93502 -0.92828 -0.92666 -0.90172 -0.84994 -0.82162 -0.77639 -0.74151 -0.72274 -0.70927 -0.70380 -0.67707 -0.66271 -0.63728 -0.63391 -0.61437 -0.58948 -0.57834 -0.56767 -0.55022 -0.54482 -0.53115 -0.52051 -0.50938 -0.49247 -0.46905 -0.46125 -0.45224 -0.44624 -0.43798 -0.43295 -0.42985 -0.41812 -0.41474 -0.40472 -0.40449 -0.40009 -0.39501 -0.39119 -0.39055 -0.37868 -0.37345 -0.37197 -0.36592 -0.36279 -0.35610 -0.35227 -0.34600 -0.34425 -0.33996 -0.33498 -0.32894 -0.32848 -0.32772 -0.32332 -0.32107 -0.31965 -0.31178 -0.30821 -0.30213 -0.29540 -0.28925 -0.28419 -0.27531 -0.27287 -0.26270 -0.23942 -0.22990 -0.22183 -0.22162 -0.21389 -0.18557 -0.17969 -0.16807 -0.09010 -0.03726 -0.00881 0.02093 0.02733 0.03016 0.03376 0.04885 0.05828 0.06148 0.06276 0.06831 0.07031 0.08745 0.09369 0.09598 0.10057 0.10412 0.10472 0.10913 0.11585 0.11669 0.12177 0.12565 0.12827 0.13062 0.13587 0.14057 0.14211 0.14467 0.14619 0.15202 0.15265 0.15529 0.16016 0.16506 0.17023 0.17203 0.17873 0.17992 0.18292 0.18503 0.19095 0.19417 0.19615 0.20275 0.21059 0.21854 0.22045 0.22717 0.23088 0.23394 0.23703 0.23887 0.24333 0.24805 0.25275 0.25717 0.26261 0.26411 0.26703 0.27794 0.28415 0.28878 0.29327 0.29869 0.30833 0.31081 0.31523 0.32137 0.32756 0.33393 0.34073 0.34196 0.34451 0.34899 0.35579 0.35919 0.36578 0.36784 0.37830 0.38121 0.38380 0.38828 0.39385 0.40145 0.40514 0.41124 0.41451 0.42716 0.43629 0.43982 0.44155 0.44767 0.45205 0.45749 0.46597 0.47660 0.47998 0.48638 0.48948 0.49256 0.50914 0.51451 0.52006 0.52673 0.53533 0.54247 0.54631 0.55030 0.56435 0.57310 0.58768 0.59952 0.60526 0.62063 0.62669 0.64177 0.65253 0.66070 0.67260 0.68379 0.70884 0.71121 0.72073 0.73575 0.74056 0.75967 0.76907 0.77100 0.77444 0.78374 0.79973 0.81644 0.81772 0.82901 0.84105 0.85642 0.86036 0.86770 0.87904 0.88762 0.89664 0.90643 0.91574 0.92348 0.92882 0.93883 0.94418 0.96851 0.97535 0.98056 0.99373 0.99848 1.00721 1.01023 1.02374 1.02828 1.03793 1.04050 1.04227 1.04633 1.05126 1.05654 1.06779 1.07167 1.09087 1.09850 1.10294 1.10570 1.11848 1.12508 1.14278 1.15204 1.15813 1.17269 1.17367 1.19066 1.20854 1.22111 1.23370 1.23824 1.27176 1.29073 1.30323 1.33715 1.39032 1.42319 1.47209 1.48424 1.52016 1.58233 1.60903 1.62408 1.66312 1.69363 1.71609 1.73467 5.15110 5.18020 5.30163 7.50419 22.32383 22.42917 22.46363 22.50970 22.51989 22.54959 22.55649 22.56748 22.59867 22.61122 22.62068 22.62719 22.64336 22.66011 22.67397 22.68056 22.69323 22.72823 31.49936 31.52616 31.54005 41.47086 41.48398 41.51122 41.54558 41.55362 191.76725 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 S O O O O O N N N 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 0.291221 -0.179845 -0.461632 -0.450693 -0.399857 -0.241554 -0.191358 -0.265953 -0.290466 -0.195261 -0.210878 -0.116658 0.087395 -0.284146 0.259957 -0.091013 -0.450320 -0.722154 -0.109746 -0.474706 -0.463274 -0.120430 -0.702446 0.095397 -0.420185 -0.348546 -0.625480 0.297917 0.251482 0.241805 0.219780 0.266576 0.236363 0.220706 0.235686 0.244765 0.264089 0.241362 0.224150 0.262828 0.260904 0.184595 0.213770 0.215882 0.232460 0.350030 0.250374 0.197452 0.216411 0.141386 0.331797 0.382534 0.255228 0.189289 0.224395 0.228614 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 S O O O O O N N N C C C C C C C C C C C C C C C C C C 0.291221 -0.179845 -0.111602 -0.118895 -0.017323 -0.241554 -0.191358 -0.005049 -0.035238 0.102655 0.040604 0.125148 0.087395 -0.284146 0.259957 0.128767 -0.183744 -0.029399 0.135019 0.030745 0.023704 0.064165 -0.040333 0.095397 0.027641 0.009251 0.016818 0.00000 3.52117509e-01 -2.11375445e+00 3.29581983e-01 3.48447432e+02 -1.64506889e+01 2.55636291e+02 -1.29790429e+01 3.56326541e+00 1.88628067e+02 -10.4336 -5.5394 -1.0367 -0.0019 -0.0010 0.0005 10.2336 14.7774 26.8783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5158 13.7422 26.8672 40.2570 44.2490 46.4222 57.4990 60.8092 73.2033 76.4579 80.7574 100.1449 102.6634 113.2099 123.1705 128.5068 149.5217 174.1540 183.4248 187.4217 197.2909 221.1059 229.3089 232.6042 237.8001 244.5683 256.5723 280.9177 287.7001 295.5108 304.1259 334.1421 353.0273 362.0187 377.9331 381.9085 416.0916 423.0983 431.5706 455.1028 492.1485 522.5439 530.0293 537.1630 567.2271 567.5830 604.5022 626.1486 637.6313 647.6162 666.7382 671.4343 717.2782 727.7638 757.7407 772.6749 783.0955 809.1318 823.5073 835.4086 869.5937 890.0257 894.7784 896.6777 945.4984 948.3249 961.5853 963.2991 978.9877 984.5013 1002.4347 1010.8099 1033.9076 1039.5671 1041.6604 1046.7797 1058.9636 1070.9686 1074.3764 1080.7582 1088.6436 1092.3698 1101.9255 1108.1297 1117.3580 1121.1678 1129.5086 1134.1029 1151.2766 1161.4096 1167.5412 1176.2336 1196.3277 1200.0203 1215.6722 1223.8461 1238.9162 1243.4458 1257.3895 1267.4520 1269.2814 1274.2890 1282.1741 1289.1576 1293.7754 1298.9509 1311.7671 1314.7464 1322.4952 1332.9823 1342.3904 1362.8919 1376.5889 1377.7157 1386.2273 1386.7706 1404.7923 1437.4754 1438.2700 1450.4359 1453.6860 1455.0158 1466.0074 1466.9669 1467.4144 1468.0669 1472.1923 1482.9969 1485.9252 1496.1437 1539.7603 1611.7765 1720.6266 2762.2528 2870.5329 2903.6132 2959.8850 2976.2876 2976.8969 2978.0563 2982.8067 2990.7581 2998.8438 3014.4903 3018.2195 3022.5396 3036.2203 3061.8524 3063.3797 3065.3147 3070.9107 3078.1147 3078.5911 3081.0705 3081.8490 3084.3161 3087.2067 3376.4479 3454.5808 3527.2196 3549.9772 3581.2899 5.3255 5.0801 5.0556 4.3583 4.5362 4.5911 2.2450 3.6245 6.0066 3.6920 6.7791 3.6220 5.3609 4.5079 4.9557 2.6391 5.0523 3.5599 2.8960 2.8411 1.5568 3.4375 1.8590 1.4412 2.2425 1.1994 1.4292 3.5356 3.4441 1.7906 1.6158 3.9072 3.8167 5.1345 3.2361 5.7268 3.7565 3.2281 4.3425 3.3165 4.2316 4.7293 2.6879 2.3816 3.1662 2.6966 2.3614 4.4438 1.4022 5.0923 4.2276 2.8248 2.3906 8.5689 2.4719 4.6756 1.3747 3.9382 3.2368 2.0020 4.0736 3.3730 3.1752 2.6436 2.2479 2.4049 2.0324 2.4491 2.0438 2.0628 2.8912 2.2302 2.4816 2.2180 2.1753 2.7815 2.4231 2.3692 1.8568 1.9527 2.4285 2.4707 1.7593 2.2233 1.4897 2.0182 1.7985 1.6508 1.3271 1.9730 2.2527 1.6092 1.4786 1.3734 1.3813 1.2768 1.5103 1.5451 1.3723 1.4812 1.5222 1.1679 1.3232 1.7767 1.2642 1.3273 1.3140 1.3116 1.2984 1.2504 1.7045 1.6821 4.0048 1.4261 1.2329 1.2272 1.7380 1.1550 1.1731 1.2014 1.0913 1.0890 1.0527 1.0794 1.0805 1.0611 1.0492 1.0504 1.0727 1.0602 10.4329 8.5112 12.8186 1.0714 1.0564 1.0825 1.0841 1.0665 1.0365 1.0710 1.0354 1.0775 1.0842 1.0752 1.0624 1.0839 1.0847 1.0978 1.0900 1.0884 1.0990 1.0993 1.0984 1.1004 1.1005 1.1000 1.0997 1.0738 1.0747 1.0643 1.0661 1.0666 0.0002 0.0006 0.0022 0.0042 0.0052 0.0058 0.0044 0.0079 0.0190 0.0127 0.0260 0.0214 0.0333 0.0340 0.0443 0.0257 0.0665 0.0636 0.0574 0.0588 0.0357 0.0990 0.0576 0.0459 0.0747 0.0423 0.0554 0.1644 0.1680 0.0921 0.0881 0.2570 0.2803 0.3965 0.2723 0.4921 0.3832 0.3405 0.4765 0.4047 0.6039 0.7608 0.4449 0.4049 0.6002 0.5118 0.5084 1.0265 0.3359 1.2583 1.1073 0.7503 0.7246 2.6740 0.8362 1.6447 0.4967 1.5191 1.2933 0.8232 1.8149 1.5742 1.4978 1.2523 1.1840 1.2743 1.1072 1.3390 1.1541 1.1780 1.7118 1.3426 1.5629 1.4123 1.3906 1.7957 1.6010 1.6011 1.2628 1.3439 1.6958 1.7370 1.2586 1.6085 1.0958 1.4947 1.3519 1.2510 1.0363 1.5680 1.8093 1.3117 1.2468 1.1653 1.2027 1.1268 1.3658 1.4076 1.2783 1.4019 1.4449 1.1174 1.2817 1.7397 1.2468 1.3195 1.3321 1.3357 1.3380 1.3090 1.8097 1.8409 4.4714 1.5949 1.3959 1.3906 2.0208 1.4062 1.4298 1.4891 1.3588 1.3583 1.3330 1.3686 1.3709 1.3475 1.3398 1.3610 1.3955 1.3982 14.5734 13.0271 22.3597 4.8163 5.1287 5.3774 5.5957 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