Gaussian 09 GINC-KIMIK2030 CBGUSER 000219095 EM64L-G09RevD.01 28-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 403.71009999999967 0 1 AuxInfo=1/0/N:23,24,25,19,17,18,28,29,26,27,16,15,21,30,22,12,11,10,13,8,9,14,20,1,7,6,5,3,4,2/E:(1,2)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1/rA:51ClOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s6s9;s8;s2s9;s7s12;s3s12;s7s10;s11;s13;s17s18;s4s5s14;s4;s2;s21;s21;s3;s22;s22;s26;s27;s1s28s29;s6;s15;s15;s16;s17;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19310.inp" -scrdir="/scratch/" chk=000219095.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 000219095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 17 17 18 18 19 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 13 22 15 25 20 21 20 10 11 31 14 16 9 10 12 11 13 16 17 14 15 18 20 32 33 34 19 35 19 36 37 23 24 38 26 27 39 40 41 42 43 44 45 46 47 28 48 29 49 30 50 30 51 1.7223 1.3862 1.4017 1.4527 1.4374 1.3575 1.4861 1.2125 1.4099 1.4037 1.0032 1.3633 1.3455 1.4545 1.4447 1.4052 1.4431 1.4094 1.408 1.4054 1.4129 1.5015 1.396 1.505 1.1106 1.105 1.0935 1.388 1.0844 1.406 1.0877 1.0921 1.5181 1.5188 1.1124 1.3995 1.4026 1.0946 1.1002 1.0984 1.0946 1.0987 1.099 1.0974 1.0998 1.0937 1.3967 1.0898 1.3942 1.0957 1.3989 1.0915 1.4002 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 20 10 10 11 14 9 9 10 8 8 11 6 6 8 6 6 9 8 8 14 2 2 9 7 7 12 3 3 3 12 12 32 7 7 10 11 11 19 13 13 19 17 17 18 4 4 5 4 4 4 23 23 24 2 2 26 21 21 21 39 39 40 21 21 21 42 42 43 3 3 3 45 45 46 22 22 28 22 22 29 26 26 30 27 27 30 1 1 28 2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 22 25 21 11 31 31 16 10 12 12 11 13 13 8 16 16 9 17 17 14 15 15 9 18 18 12 20 20 12 32 33 32 33 33 10 34 34 19 35 35 19 36 36 18 37 37 5 14 14 23 24 38 24 38 38 26 27 27 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 48 29 49 49 30 50 50 30 51 51 28 29 29 120.4202 113.2237 117.9374 108.1848 125.4401 126.3462 118.6754 106.0154 136.7297 117.2509 107.1526 137.2718 115.5739 109.5488 128.793 121.6582 109.0791 127.2283 123.6924 116.8955 123.8159 119.2866 115.6309 122.6462 121.6837 125.3982 114.022 120.5648 104.0226 108.1744 110.7494 112.1975 112.9226 108.6311 120.099 117.3705 122.5303 117.3505 121.1053 121.5429 120.2014 120.6318 119.154 121.4694 119.7767 118.7539 123.3977 110.231 126.3584 107.7513 102.0141 107.119 114.3999 112.0533 112.6213 122.9697 113.7905 122.925 111.7954 110.9092 111.3959 107.8111 107.8574 106.8545 111.4606 111.0105 111.3145 108.3869 108.067 106.4017 102.2911 110.5498 110.8658 110.6881 110.7871 111.3288 118.199 120.8599 120.938 118.4495 119.5593 121.9842 119.1919 120.3514 120.456 118.9607 120.5571 120.4821 118.8922 118.8382 122.2694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 25 25 25 15 15 15 21 21 20 20 20 11 11 31 31 10 10 31 31 16 16 14 14 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 6 6 8 8 6 6 9 9 8 8 15 15 8 8 8 14 14 14 2 2 9 9 7 7 12 12 11 11 35 35 13 13 36 36 4 4 4 24 24 24 38 38 38 4 4 4 23 23 23 38 38 38 2 2 27 27 2 2 26 26 22 22 48 48 22 22 49 49 26 26 50 50 27 27 51 51 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 13 13 22 22 15 15 15 25 25 25 20 20 21 21 21 10 10 10 10 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 9 18 26 27 12 32 33 45 46 47 5 14 23 24 38 8 16 8 16 9 17 9 17 12 20 10 34 11 13 11 13 6 16 6 16 14 15 14 15 6 17 6 17 2 18 2 18 7 34 7 34 19 35 19 35 7 20 7 20 3 32 33 3 32 33 19 36 19 36 4 5 4 5 18 37 18 37 17 37 17 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 1 29 1 29 1 28 1 28 162.6802 -19.564 -48.1016 138.1763 -165.5026 75.0358 -43.9076 -178.2081 63.8993 -60.0593 -1.7592 179.4689 -78.6452 160.5846 42.093 -0.2275 179.7901 -178.372 1.6456 1.0354 -179.1143 179.1586 -0.9911 -1.2985 -179.891 0.0431 -179.7958 1.2527 -179.2797 -177.9555 1.5121 -0.6508 179.333 178.7386 -1.2775 179.262 -0.2239 0.1182 -179.3678 -1.4339 178.7094 178.9666 -0.8901 0.2411 -177.5384 179.6771 1.8976 -178.7927 1.0376 1.2269 -178.9429 179.6497 0.0525 -0.5204 179.8824 1.1931 179.7 -179.2966 -0.7897 100.5561 -142.756 -19.582 -78.9183 37.7697 160.9437 -179.14 -0.4492 -1.5178 177.173 -63.8329 117.4402 117.4995 -61.2273 0.9927 -179.0216 -179.412 0.5737 -0.0194 179.9948 -178.7294 1.2847 -170.4274 69.213 -49.6715 -57.7707 -178.1303 62.9851 71.9815 -48.3781 -167.2626 -179.6165 -58.6822 59.6476 64.3548 -174.7109 -56.3811 -65.1154 55.8189 174.1487 -173.8384 5.5206 -0.6847 178.6743 174.2032 -4.8551 0.478 -178.5804 0.2599 179.9446 -179.0985 0.5861 0.1489 179.9898 179.1833 -0.9759 -179.8197 0.3555 0.4959 -179.3288 179.6102 -0.565 -0.2308 179.594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 130997 LenC2= 20438 LenP2D= 61776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.08D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00332 0.00462 0.00514 0.00576 0.00600 0.00895 0.01164 0.01303 0.01503 0.01601 0.01661 0.01717 0.01732 0.01764 0.01861 0.01947 0.01995 0.02043 0.02051 0.02081 0.02091 0.02095 0.02107 0.02111 0.02118 0.02119 0.02122 0.02130 0.02137 0.02155 0.02169 0.02213 0.02325 0.02608 0.02719 0.03198 0.04070 0.05152 0.05658 0.05701 0.05754 0.05786 0.05903 0.07181 0.07784 0.08063 0.10036 0.10555 0.11108 0.13739 0.15373 0.15769 0.15867 0.15953 0.15978 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16014 0.16023 0.16053 0.16084 0.16119 0.16376 0.16967 0.19153 0.20311 0.21584 0.22093 0.22508 0.22827 0.23096 0.23398 0.23637 0.23963 0.24224 0.24454 0.24940 0.24983 0.24998 0.25016 0.25110 0.25180 0.25716 0.26321 0.27163 0.29607 0.30560 0.30737 0.31257 0.32112 0.32256 0.32377 0.32793 0.33407 0.33687 0.33695 0.33801 0.33838 0.33883 0.33971 0.34029 0.34062 0.34199 0.34290 0.34359 0.34406 0.34462 0.34582 0.34647 0.34667 0.34861 0.35217 0.35359 0.35539 0.36529 0.37795 0.40250 0.40741 0.41751 0.42159 0.42460 0.42549 0.42972 0.43508 0.43834 0.44536 0.45376 0.45602 0.45939 0.45969 0.46375 0.46605 0.47003 0.47089 0.50543 0.50817 0.51980 0.54558 0.55109 0.74739 0.91377 RFO step: Lambda=-1.97592449D-08. 1 2 0.00102040 0.00000034 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 3.44506 2.67630 2.68076 2.79954 2.76323 2.61292 2.85176 2.38103 2.63561 2.64094 1.92236 2.59278 2.55867 2.78977 2.73049 2.69472 2.73217 2.69037 2.65997 2.66501 2.69794 2.85822 2.66750 2.85378 2.09787 2.07686 2.07134 2.65875 2.06797 2.67716 2.06678 2.06910 2.90159 2.89119 2.09105 2.67275 2.66773 2.08965 2.08373 2.08652 2.08880 2.08487 2.08638 2.08225 2.10056 2.09784 2.66720 2.06712 2.66868 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3.13720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000006 0.005124 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.990719e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 14 15 15 16 17 17 18 18 19 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 13 22 15 25 20 21 20 10 11 31 14 16 9 10 12 11 13 16 17 14 15 18 20 32 33 34 19 35 19 36 37 23 24 38 26 27 39 40 41 42 43 44 45 46 47 28 48 29 49 30 50 30 51 1.823 1.4162 1.4186 1.4815 1.4622 1.3827 1.5091 1.26 1.3947 1.3975 1.0173 1.372 1.354 1.4763 1.4449 1.426 1.4458 1.4237 1.4076 1.4103 1.4277 1.5125 1.4116 1.5102 1.1101 1.099 1.0961 1.407 1.0943 1.4167 1.0937 1.0949 1.5355 1.53 1.1065 1.4144 1.4117 1.1058 1.1027 1.1041 1.1053 1.1033 1.1041 1.1019 1.1116 1.1101 1.4114 1.0939 1.4122 1.0937 1.4095 1.0937 1.4086 1.0935 -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 13 15 20 10 10 11 14 9 9 10 8 8 11 6 6 8 6 6 9 8 8 14 2 2 9 7 7 12 3 3 3 12 12 32 7 7 10 11 11 19 13 13 19 17 17 18 4 4 5 4 4 4 23 23 24 2 2 26 21 21 21 39 39 40 21 21 21 42 42 43 3 3 3 45 45 46 22 22 28 22 22 29 26 26 30 27 27 30 1 1 28 2 3 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 22 25 21 11 31 31 16 10 12 12 11 13 13 8 16 16 9 17 17 14 15 15 9 18 18 12 20 20 12 32 33 32 33 33 10 34 34 19 35 35 19 36 36 18 37 37 5 14 14 23 24 38 24 38 38 26 27 27 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 28 48 48 29 49 49 30 50 50 30 51 51 28 29 29 121.185 111.1919 116.8827 109.6479 125.2302 125.1216 118.2587 105.6708 137.5977 116.7298 106.7113 137.4474 115.8313 109.3831 128.5642 122.0526 108.5858 127.2449 124.1666 117.0214 124.9391 118.0246 118.5721 120.2762 121.0268 125.1171 114.5424 120.2658 107.0503 108.9044 109.9048 109.369 111.4497 110.0843 120.8146 117.0373 122.1479 117.341 121.347 121.3118 120.7079 119.3721 119.9141 120.9185 119.9555 119.1241 123.7552 111.4671 124.7369 108.6608 104.9452 107.0184 114.1867 110.082 111.5419 122.5462 116.1024 121.1164 109.9342 110.7341 110.3507 108.3113 108.5428 108.9093 109.9866 110.716 110.5218 108.6703 108.5509 108.3338 106.1729 111.7108 110.6937 109.2222 109.8453 109.1454 119.3346 120.5735 120.0908 119.5801 119.3911 121.0286 119.2008 120.3371 120.4593 118.9988 120.4921 120.5087 119.0915 119.1443 121.7641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 13 13 25 25 25 15 15 15 21 21 20 20 20 11 11 31 31 10 10 31 31 16 16 14 14 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 6 6 8 8 6 6 9 9 8 8 15 15 8 8 8 14 14 14 2 2 9 9 7 7 12 12 11 11 35 35 13 13 36 36 4 4 4 24 24 24 38 38 38 4 4 4 23 23 23 38 38 38 2 2 27 27 2 2 26 26 22 22 48 48 22 22 49 49 26 26 50 50 27 27 51 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 13 13 22 22 15 15 15 25 25 25 20 20 21 21 21 10 10 10 10 11 11 11 11 14 14 16 16 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 9 18 26 27 12 32 33 45 46 47 5 14 23 24 38 8 16 8 16 9 17 9 17 12 20 10 34 11 13 11 13 6 16 6 16 14 15 14 15 6 17 6 17 2 18 2 18 7 34 7 34 19 35 19 35 7 20 7 20 3 32 33 3 32 33 19 36 19 36 4 5 4 5 18 37 18 37 17 37 17 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 28 48 28 48 29 49 29 49 30 50 30 50 30 51 30 51 1 29 1 29 1 28 1 148.1534 -35.8685 -40.7464 144.7711 161.1697 43.0246 -77.6423 179.1856 60.2094 -61.6447 -1.4139 176.3588 -82.2043 155.2664 36.637 0.2299 -179.8868 -179.6088 0.2745 -0.0178 179.3901 179.8211 -0.771 0.2279 -176.6204 0.0888 179.9509 0.3212 -178.4158 -179.1585 2.1044 -0.3404 179.7673 179.2668 -0.6255 -179.6858 1.7467 0.875 -177.6924 -0.1935 -179.6239 178.8576 -0.5728 -4.3472 179.7062 176.9968 1.0501 -179.7433 0.4017 0.1268 -179.7282 -179.4316 0.7267 -0.1098 -179.9516 -0.7323 175.9481 177.9374 -5.3822 124.2271 -117.9311 4.0213 -54.3272 63.5146 -174.533 -176.7537 2.3627 -0.8757 178.2406 -48.7366 129.01 134.2482 -48.0053 0.3377 -179.165 -179.8205 0.6768 0.1409 179.6476 -178.9707 0.5361 -177.6745 62.6797 -57.9835 -60.9255 179.4288 58.7655 65.4287 -54.2171 -174.8803 -178.7121 -58.5974 61.4454 62.4114 -177.4739 -57.4311 -63.1781 56.9366 176.9793 -175.0188 4.6228 -0.8072 178.8345 175.1037 -5.0696 0.5361 -179.6372 0.4269 179.8194 -179.2165 0.176 0.11 179.8725 -179.7138 0.0487 -179.9216 0.2172 0.6867 -179.1745 179.6507 -0.4882 -0.1117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 403.71009999999967 AuxInfo=1/0/N:23,24,25,19,17,18,28,29,26,27,16,15,21,30,22,12,11,10,13,8,9,14,20,1,7,6,5,3,4,2/E:(1,2)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1/rA:51ClOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s6s9;s8;s2s9;s7s12;s3s12;s7s10;s11;s13;s17s18;s4s5s14;s4;s2;s21;s21;s3;s22;s22;s26;s27;s1s28s29;s6;s15;s15;s16;s17;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2087233 0.0797584 0.0613481 -14.05679 -13.99628 -10.01066 -9.98471 -9.98462 -9.97153 -9.96341 -9.95809 -9.94908 -9.93733 -9.93672 -9.93301 -9.93186 -9.93156 -9.93125 -9.92772 -9.92770 -9.92504 -9.92363 -9.92312 -9.92110 -9.91549 -9.91183 -9.87537 -9.87386 -9.19587 -7.02117 -7.00773 -7.00717 -1.01807 -1.01246 -0.93191 -0.92937 -0.91735 -0.86747 -0.84281 -0.79863 -0.78249 -0.75543 -0.72603 -0.71526 -0.71123 -0.69838 -0.69667 -0.66846 -0.64877 -0.61913 -0.61507 -0.60163 -0.59329 -0.58363 -0.57079 -0.56312 -0.55179 -0.53252 -0.52346 -0.49644 -0.48806 -0.47735 -0.46625 -0.45898 -0.45675 -0.44563 -0.44204 -0.43126 -0.42757 -0.42134 -0.41280 -0.41087 -0.40613 -0.40387 -0.39919 -0.39529 -0.39262 -0.38070 -0.37791 -0.37456 -0.36717 -0.36556 -0.35910 -0.35419 -0.34612 -0.34150 -0.34069 -0.33662 -0.33309 -0.33064 -0.32491 -0.32250 -0.30450 -0.30293 -0.30054 -0.28908 -0.28039 -0.27601 -0.27249 -0.25799 -0.25379 -0.24163 -0.23948 -0.22591 -0.22162 -0.20954 -0.19892 -0.19197 -0.18797 -0.07650 -0.06419 -0.05695 -0.04984 -0.02604 -0.01712 -0.00463 0.01387 0.04537 0.05328 0.06766 0.07539 0.07776 0.08139 0.09379 0.09546 0.10463 0.10959 0.11470 0.11989 0.12406 0.12463 0.12649 0.12773 0.13396 0.13954 0.14137 0.14654 0.14902 0.15570 0.15896 0.16554 0.16850 0.17962 0.18128 0.18590 0.18692 0.19289 0.19587 0.20243 0.20289 0.20684 0.21005 0.21231 0.21500 0.21899 0.21972 0.22542 0.23239 0.23794 0.24204 0.24663 0.25748 0.26393 0.26562 0.27108 0.27203 0.27846 0.28156 0.28550 0.29201 0.29534 0.29845 0.30107 0.30429 0.31231 0.31985 0.32406 0.32734 0.32872 0.32984 0.33144 0.33310 0.33739 0.34283 0.34668 0.35007 0.35236 0.35420 0.36020 0.36311 0.37190 0.37445 0.37497 0.37915 0.38643 0.38885 0.39134 0.39341 0.39617 0.40699 0.40726 0.41017 0.41450 0.41763 0.42180 0.43276 0.43367 0.43758 0.44628 0.45699 0.45901 0.46888 0.47944 0.48655 0.48914 0.49643 0.50719 0.50883 0.52104 0.53128 0.53892 0.54234 0.54484 0.55546 0.56319 0.57188 0.58396 0.58980 0.59859 0.60364 0.60805 0.61466 0.62315 0.63611 0.63877 0.64228 0.65680 0.66389 0.67361 0.67891 0.68059 0.68394 0.69451 0.71020 0.73654 0.74244 0.75792 0.76937 0.78034 0.78718 0.80290 0.81373 0.83238 0.84864 0.85886 0.86392 0.87505 0.87909 0.88318 0.89234 0.90140 0.91523 0.92160 0.92866 0.94376 0.94997 0.95740 0.96027 0.96677 0.97694 0.98262 0.98824 0.99532 1.00653 1.02979 1.03840 1.04296 1.05355 1.06181 1.07915 1.08618 1.09689 1.11303 1.11579 1.12359 1.13845 1.14644 1.14800 1.16499 1.16754 1.17518 1.18023 1.20530 1.22228 1.23667 1.25254 1.26711 1.27077 1.28472 1.30482 1.32458 1.33904 1.34205 1.36506 1.38705 1.41838 1.45466 1.49782 1.50102 1.51068 1.72811 1.76810 1.80519 1.85267 5.86340 5.89747 5.89834 8.84502 22.26089 22.30750 22.46897 22.49100 22.49128 22.53453 22.54601 22.55081 22.55390 22.58326 22.59499 22.60686 22.64410 22.64572 22.65038 22.65809 22.66845 22.67861 22.69413 22.74194 22.76929 22.79162 22.82388 31.50910 31.54834 41.53834 41.56234 41.57756 41.58394 217.76061 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 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326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71461 -18.82155 -18.78152 -18.74891 -18.74371 -14.05679 -13.99628 -10.01066 -9.98471 -9.98462 -9.97153 -9.96341 -9.95809 -9.94908 -9.93733 -9.93672 -9.93301 -9.93186 -9.93156 -9.93125 -9.92772 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0.00006 0.00089 0.00728 -0.07948 -0.00908 0.03066 -0.02288 -0.00055 0.09028 -0.06169 0.00370 0.02787 -0.00117 -0.01358 0.01379 0.00289 0.05251 -0.00673 -0.01874 0.05101 -0.13428 -0.13564 -0.01735 0.01443 0.02133 0.02282 -0.00022 -0.00088 -0.00520 -0.00770 -0.02363 0.01937 -0.04452 0.08960 -0.01817 -0.06944 0.07188 -0.00824 -0.00620 -0.00712 -0.09182 -0.01322 -0.01143 0.01305 -0.00450 -0.01757 -0.01646 -0.00494 -0.00630 -0.01012 0.00231 0.00518 -0.00215 -0.00482 0.00094 0.00196 -0.00636 -0.00459 -0.00402 0.00253 -0.00013 -0.00126 0.00068 -0.00010 0.00044 -0.00262 0.00343 -0.07441 -0.00973 0.01597 -0.01309 -0.00601 -0.00240 -0.00276 -0.00888 0.00855 -0.00243 -0.00208 0.00326 -0.01645 -0.00607 -0.01370 -0.03915 0.01972 0.05581 -0.01890 0.03744 0.00332 0.00465 -0.00072 -0.00212 -0.02796 0.02407 0.00393 -0.00382 -0.01248 -0.04602 0.08764 0.02330 0.00882 -0.01582 0.02147 0.02882 -0.02023 0.01770 -0.06641 -0.02440 0.02091 -0.00821 0.00224 0.01662 -0.00771 0.00980 -0.01779 -0.02175 -0.02399 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-0.25545 0.02680 0.03612 -0.11196 0.01477 -0.27568 -0.09764 -0.26046 0.02469 0.61085 -0.46218 0.27228 0.30829 -0.53456 0.16764 0.04631 0.48325 0.47309 0.14032 -0.00337 -0.09410 0.19118 0.25149 0.28220 -0.45283 0.16665 0.06595 -0.02909 -0.01760 0.03194 -0.01824 0.00010 0.01966 -0.00449 0.03654 0.02150 -0.00581 -0.00187 0.00786 -0.00043 -0.00010 0.00133 -0.00110 0.00836 0.00054 -0.00073 0.00038 0.00008 0.00019 0.00011 -0.00002 0.00034 0.00235 -0.00312 0.00208 0.01826 0.00178 -0.00150 -0.00056 -0.00016 -0.00023 -0.00050 -0.00031 0.00016 0.00670 0.00011 0.00064 0.00001 -0.00009 -0.00002 -0.00001 -0.00005 0.00021 -0.00071 0.00035 0.00298 0.00008 0.00020 0.00003 0.00021 0.00009 -0.00130 0.00033 0.00156 -0.00068 0.00063 0.00189 0.00039 -0.00014 0.00009 -0.00007 0.00019 0.00021 -0.00001 0.00006 0.00317 -0.00004 -0.00003 0.00081 -0.00485 -0.00024 -0.00083 0.00005 -0.00213 -0.00145 -0.00824 -0.00358 -0.00414 -0.00090 0.00038 0.00610 -0.00589 0.00449 -0.00101 -0.00444 0.00089 -0.00016 -0.00063 -0.00223 0.00458 0.00398 -0.00369 -0.01106 -0.00319 0.01118 -0.00954 0.00546 0.00833 0.00246 -0.00050 0.01437 0.00685 0.01660 -0.00704 -0.02086 0.02400 -0.07979 -0.10429 -0.01698 0.01184 0.02421 0.02371 0.00327 -0.00202 -0.00315 -0.00134 -0.00212 0.02163 -0.03291 0.08932 -0.00922 -0.06962 0.05828 -0.00035 -0.00633 -0.00868 -0.08808 -0.01654 -0.01553 0.01576 -0.00601 -0.02432 -0.01842 -0.02699 -0.00664 -0.01359 0.00351 0.02401 -0.00126 -0.00897 0.00337 0.00762 -0.01599 -0.00506 -0.01267 0.00446 0.00418 0.00591 0.00371 0.00027 0.00820 -0.00871 0.00331 -0.30789 -0.03629 0.08179 -0.10572 -0.08259 -0.17493 0.03934 0.05167 -0.04321 -0.04048 0.13488 -0.00194 -0.15005 -0.04125 -0.11233 -0.28694 0.17178 0.47685 -0.27175 0.40386 0.14803 -0.04297 0.05067 0.04424 -0.27438 0.20921 0.01129 -0.01084 -0.12376 -0.28058 0.35785 0.06509 0.13755 -0.06788 0.06562 0.11249 -0.10405 -0.17684 -0.12396 -0.04627 0.34450 -0.30169 -0.00160 -0.01419 -0.18387 -0.02768 -0.28001 -0.26816 -0.47606 -0.50064 -0.21808 -0.10955 1.05184 0.85448 0.09162 0.24096 0.34127 -0.27318 -0.25617 -0.59292 -0.65672 0.67813 0.54956 0.97450 -0.09581 0.47351 -0.06775 -0.35643 -0.10237 1.22277 1.42650 0.73231 -0.83820 0.26862 -0.47045 0.59779 0.10389 0.28795 0.23284 0.51586 0.01769 -0.33403 -0.16420 1.00526 0.01457 0.15831 0.48403 0.22338 -0.03726 0.16541 -0.17178 0.09573 -0.40797 -0.62133 -0.43235 0.21851 -0.66310 0.72014 0.02435 0.26688 -0.47700 -0.22595 -0.26336 0.05167 0.18418 0.33277 0.54788 -0.18906 0.22807 -0.40155 -0.29581 -0.30093 -0.58708 -0.29359 2.19181 -0.60309 -1.03081 -0.14227 -1.76528 -1.12708 -0.21711 0.31960 0.27380 -0.35718 0.41891 0.14932 -0.17442 0.18264 0.37076 -0.13950 0.10445 0.92640 0.15961 0.86384 -0.19560 0.27164 -0.00744 -0.04212 -0.14085 -0.06003 0.31595 -0.12016 0.13509 0.19590 -0.05618 -0.14844 -0.02561 0.31426 -0.03352 0.17316 -0.83543 0.15158 -1.17080 0.04169 -1.70602 -0.61028 -0.40364 0.05919 -0.12360 0.62900 -0.75975 -0.36526 -0.39145 -0.00965 -0.28102 -0.24686 -0.73382 0.96453 0.01774 -0.07698 -0.18073 -0.11222 0.44656 0.21252 0.94121 -0.04559 -1.75817 1.41964 -0.73281 -0.69577 1.73164 -0.62094 -0.12284 -1.53636 -1.38650 -0.36276 0.01791 0.39457 -0.54962 -0.72945 -0.95135 1.73131 -0.67718 -0.32897 0.16145 0.15403 -0.24062 -0.20166 0.00299 -0.02352 -0.10463 -0.23458 -0.07471 0.00005 0.00954 -0.07596 0.00361 0.00601 -0.03439 0.01371 -0.13751 -0.02253 -0.00221 -0.02731 -0.00057 -0.00173 -0.00139 -0.00195 0.01178 -0.00302 0.00273 -0.00618 -0.08182 -0.02118 0.00809 0.00088 0.00196 0.00323 0.00959 -0.01020 -0.03609 -0.04807 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -3.0990 3.0864 -1.3037 4.5639 -180.3894 -150.7835 -185.2554 -9.1331 -6.0345 9.3763 -8.2467 21.3593 -13.1127 -9.1331 -6.0345 9.3763 167.8595 232.1622 6.8111 72.6566 44.5682 -9.8820 8.7486 16.3180 -26.5163 5.2146 -15157.7113 -5094.0763 -895.5316 -1264.9276 -48.1136 -585.4017 13.0983 92.7505 -48.0945 -3505.9863 -2708.4094 -1168.9822 51.6053 106.0304 -147.7453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.71009999999967 AuxInfo=1/0/N:23,24,25,19,17,18,28,29,26,27,16,15,21,30,22,12,11,10,13,8,9,14,20,1,7,6,5,3,4,2/E:(1,2)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1/rA:51ClOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s6s9;s8;s2s9;s7s12;s3s12;s7s10;s11;s13;s17s18;s4s5s14;s4;s2;s21;s21;s3;s22;s22;s26;s27;s1s28s29;s6;s15;s15;s16;s17;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1997421 0.0761416 0.0585662 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= 328 328 328 328 328 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 130997 LenC2= 20181 LenP2D= 60691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.34D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 326 327 327 327 327 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1757.25721365097 -1757.30787378046 -0.050660129493 -1757.57772888578 -0.269855105320 -1755.95812762320 1.619601262579 -1757.52828749121 -1.570159868008 -1757.71862462477 -0.190337133561 -1757.72411498962 -0.005490364854 -1757.72466092278 -0.000545933159 -1757.72504364475 -0.000382721964 -1757.72509594004 -0.000052295294 -1757.72511076314 -0.000014823097 -1757.72512857820 -0.000017815058 -1757.72512067795 0.000007900243 -1757.72513008242 -0.000009404469 -1757.72513038843 -0.000000306008 -1757.72513039096 -0.000000002534 -1757.72513039154 -0.000000000576 -1757.72513039156 -0.000000000017 -1757.72513039165 -0.000000000094 -1757.72513039 19 1.751624303739e+03 -1.003625942864e+04 3.568869009903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 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. -1.21923089e+00 1.21427198e+00 -5.12917235e-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 17 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036664307 -0.029765260 0.006068879 -0.002930239 -0.004160565 -0.001520932 0.007452252 0.007286005 -0.010964401 0.004357176 0.011287048 -0.013938320 -0.009818074 -0.046418921 0.049557921 -0.001701096 -0.027057789 -0.000481128 0.009217005 -0.000790580 -0.000826781 0.000419322 0.012631930 0.001470113 -0.000852119 0.016497393 -0.001376466 -0.002513708 0.009015028 -0.001397941 0.006888729 0.003051068 0.001822682 -0.000990165 -0.007029257 0.011108409 0.007564724 0.002283968 0.001460219 0.002736702 -0.001505244 0.001927796 -0.000418529 -0.007605677 0.011395050 -0.006225766 0.004439956 -0.000695822 0.009890896 0.005185363 0.001956197 -0.007260610 -0.000125039 -0.002778412 -0.012717030 0.002238325 -0.002500488 -0.004155895 0.038526289 -0.032414819 -0.001460653 -0.000500893 -0.005110446 0.008000673 -0.003313505 -0.006652654 0.003056815 -0.000038622 0.011351617 0.001606438 -0.002697648 -0.007341150 0.008119954 0.004377420 -0.009997871 0.001581483 0.004227309 0.004101521 0.001060884 0.000082774 -0.002379079 -0.004251058 0.003098899 0.005325941 -0.000486186 -0.006481356 -0.005133688 0.018697875 0.014340183 -0.003770570 0.002501548 0.012153352 0.000269784 0.000242163 0.003462741 0.002310700 0.006532214 0.003092997 -0.000222590 0.000543201 0.001522908 0.000563758 -0.000133171 0.006765502 -0.000125695 -0.002244206 -0.002277921 -0.000271249 -0.001852075 0.001071229 -0.000557997 0.004419103 0.001701042 -0.000407246 0.004283429 -0.005643034 -0.001765338 -0.001402822 -0.001343202 0.001758844 0.000716637 0.003571340 -0.004040095 0.004413124 -0.005720825 -0.000416552 -0.003487414 -0.001874733 -0.000855510 0.002212262 0.003367597 0.002349022 -0.004165701 -0.007440652 -0.004219038 -0.000233647 -0.003575849 -0.000651405 -0.002134447 -0.010834697 0.004509663 0.000330051 0.001543052 0.001519523 -0.006475742 0.001403273 0.001487857 -0.001313442 -0.000339259 0.001077761 -0.000956558 -0.001683464 -0.000579571 0.049557921 0.009721636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1757.75144113801 -1757.75145382551 -0.000012687496 -1757.75145374264 0.000000082863 -1757.75145389706 -0.000000154412 -1757.75145390887 -0.000000011811 -1757.75145391540 -0.000000006534 -1757.75145391563 -0.000000000226 -1757.75145391575 -0.000000000121 -1757.75145391568 0.000000000066 -1757.75145392 9 1.750240424761e+03 -9.932255559391e+03 3.517826633415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709612 -18.822070 -18.784677 -18.752319 -18.742380 -14.061614 -14.000446 -10.014643 -9.990184 -9.989470 -9.977118 -9.968579 -9.962039 -9.950049 -9.942097 -9.939978 -9.938853 -9.936982 -9.936222 -9.935631 -9.933461 -9.931601 -9.930919 -9.928528 -9.927392 -9.923737 -9.923265 -9.918674 -9.880899 -9.878430 -9.188616 -7.014430 -7.000601 -7.000298 -1.003025 -0.989067 -0.924414 -0.918766 -0.909468 -0.865268 -0.821557 -0.792242 -0.770926 -0.753280 -0.722361 -0.710130 -0.706699 -0.699045 -0.695719 -0.668510 -0.644145 -0.616727 -0.612261 -0.602032 -0.586445 -0.580327 -0.571942 -0.561537 -0.549107 -0.533655 -0.521519 -0.495593 -0.487457 -0.474143 -0.462771 -0.452441 -0.451518 -0.441804 -0.440537 -0.427637 -0.420762 -0.417759 -0.407883 -0.407026 -0.404328 -0.402101 -0.397418 -0.390791 -0.388706 -0.376571 -0.373266 -0.369408 -0.364402 -0.359126 -0.356232 -0.350996 -0.345334 -0.341607 -0.339274 -0.336714 -0.332788 -0.330051 -0.325025 -0.318613 -0.305662 -0.303410 -0.298895 -0.284320 -0.275716 -0.274288 -0.272389 -0.257450 -0.254178 -0.241457 -0.237448 -0.226707 -0.219665 -0.212654 -0.202109 -0.194988 -0.187892 -0.081711 -0.066819 -0.063720 -0.055161 -0.034826 -0.022709 -0.020501 -0.001853 0.036820 0.049925 0.060769 0.070999 0.071554 0.082364 0.088336 0.093640 0.096470 0.103644 0.111629 0.115095 0.118832 0.121450 0.123451 0.127815 0.130935 0.135444 0.136349 0.143405 0.147887 0.148643 0.157793 0.159286 0.162516 0.169340 0.179381 0.184081 0.187098 0.188436 0.191601 0.193828 0.195962 0.199983 0.200948 0.202577 0.205401 0.214870 0.218780 0.222195 0.225246 0.233127 0.238463 0.242284 0.251449 0.253548 0.261529 0.266456 0.270449 0.271448 0.278339 0.282876 0.284142 0.289369 0.293299 0.296096 0.298605 0.301739 0.303951 0.313043 0.316155 0.324716 0.326726 0.330882 0.331500 0.333375 0.337630 0.339737 0.343276 0.346331 0.350977 0.356364 0.359725 0.363456 0.368477 0.372574 0.375986 0.377681 0.380985 0.384125 0.388017 0.389911 0.390836 0.401322 0.403536 0.405743 0.407770 0.414507 0.423420 0.429810 0.431937 0.436333 0.442387 0.445878 0.459241 0.463793 0.474487 0.482679 0.487809 0.497697 0.501680 0.512240 0.517154 0.520906 0.530831 0.538464 0.545500 0.556052 0.566278 0.569451 0.585349 0.586273 0.590913 0.597168 0.601829 0.609192 0.613946 0.629774 0.633758 0.641386 0.646774 0.668220 0.671877 0.676220 0.684130 0.691227 0.694505 0.729707 0.737633 0.742237 0.748855 0.777060 0.789161 0.795937 0.820431 0.825869 0.841688 0.851424 0.860166 0.871572 0.875173 0.876293 0.896227 0.903124 0.911474 0.916344 0.928423 0.931597 0.941044 0.955256 0.957042 0.960107 0.971426 0.978265 0.986914 0.992079 1.014602 1.018168 1.027042 1.037539 1.046765 1.051825 1.068358 1.074221 1.091516 1.094055 1.103288 1.112490 1.117728 1.125299 1.126774 1.138572 1.147753 1.153883 1.163976 1.177538 1.181263 1.205593 1.222158 1.242354 1.251754 1.263894 1.280005 1.309439 1.329289 1.336675 1.349409 1.371965 1.441845 1.451367 1.475387 1.495770 1.510034 1.680178 1.771692 1.809981 1.830117 5.868621 5.899178 5.903610 8.796651 22.249101 22.301402 22.462372 22.481160 22.493389 22.514290 22.540939 22.542138 22.550771 22.575629 22.589644 22.598494 22.637352 22.639432 22.640850 22.649201 22.665272 22.668325 22.686145 22.726609 22.747958 22.772215 22.802145 31.504472 31.547942 41.524456 41.547423 41.573783 41.592993 217.697806 137.016899 29.115097 29.115074 29.118496 29.116925 22.044379 22.045718 15.955604 15.955803 15.957051 15.956714 15.953832 15.952542 15.960680 15.952755 15.953896 15.953145 15.952364 15.955008 15.955146 15.954460 15.954552 15.953441 15.956245 15.955917 15.958579 15.954633 15.953899 15.956158 15.956278 21.398099 20.479031 20.497615 20.497592 2.548062 2.470240 1.819879 2.479539 2.789701 1.878154 1.836080 1.701836 2.257824 1.698565 1.678025 1.648724 1.620913 1.716206 1.871901 1.947543 1.663160 1.368305 1.610375 1.716260 1.507768 1.678899 1.582655 1.690531 1.716721 1.574997 1.488340 1.523808 1.520664 1.494285 1.545498 1.455801 1.436108 1.667575 1.439147 1.555662 1.347611 1.375689 1.398722 1.259353 1.276445 1.368444 1.274532 1.530330 1.481469 1.651756 1.372172 1.587663 1.457570 1.262968 1.685987 1.387581 1.506562 1.311987 1.273509 1.257004 1.331018 1.554992 1.565946 1.565067 1.400946 1.409589 1.599053 1.690310 2.354701 1.766804 1.803151 2.075741 1.149506 1.578836 2.206541 1.593133 2.057113 1.747844 2.019884 1.870297 2.099005 1.602581 1.582579 1.668980 1.706418 1.799999 2.133732 2.167459 2.106012 1.711684 1.931843 1.779404 1.743619 2.183501 1.700707 1.571038 1.566878 1.237258 1.403201 1.460490 1.362199 1.652829 1.121286 1.380429 1.430044 1.344136 1.254317 1.322431 1.773320 1.532693 1.336096 1.582829 1.217733 1.197029 1.554390 1.364925 1.410129 1.377711 1.432885 1.302457 1.385714 1.093992 1.390200 1.192451 1.199704 1.688599 1.725158 1.551751 1.428038 1.646607 1.901504 1.741858 1.755631 1.622937 1.562811 1.499825 1.469414 1.713121 1.444757 1.374938 1.399138 1.896731 1.532320 1.873535 1.568073 1.510745 1.571314 1.756394 1.917111 2.033015 1.547739 1.612124 1.583120 1.678916 1.719763 1.810232 1.398773 1.682154 1.873904 2.015713 1.597747 1.926151 1.868569 1.716128 1.721415 1.780590 1.830689 2.027504 1.583340 1.993035 1.837002 1.963980 2.324979 1.981121 2.096880 1.953370 1.910303 2.280828 1.976508 1.791334 2.564614 2.212675 2.005448 1.800827 2.051202 2.074413 2.171107 2.023404 2.480144 2.271905 2.171935 1.957530 2.359854 2.141041 2.202856 2.261163 1.877994 2.462903 2.345971 2.469204 2.456940 2.334113 2.951882 2.703794 2.238719 2.822336 2.229074 2.429153 2.167168 2.835000 2.638377 2.529328 2.573581 2.914582 2.320087 2.275797 2.664887 2.475020 2.438836 2.283804 2.900726 2.618111 2.535983 2.783307 2.615886 2.593588 2.701968 2.787820 2.758672 2.778305 2.656449 2.709896 2.803064 2.850863 2.706410 2.864392 2.870758 2.999881 2.833795 2.874490 2.892761 2.950974 2.860116 2.834496 2.877618 2.777710 2.900357 2.878436 2.884338 3.064305 2.836185 2.744967 2.650679 2.916042 2.805694 2.691012 2.749817 2.697197 2.810300 2.723351 2.728790 2.778571 2.818775 2.755206 2.750373 2.954357 2.843432 2.868810 2.866386 2.958389 2.664178 3.052967 3.029769 3.047090 2.782532 3.229989 3.098055 2.977806 3.021642 3.155551 3.941419 3.848363 5.017520 5.266727 5.305434 5.530470 16.519009 16.515515 16.579700 34.858218 57.407116 57.408870 57.409617 57.405673 57.413677 57.404246 57.405056 57.398282 57.406823 57.410420 57.404869 57.394193 57.373331 57.394363 57.397467 57.398267 57.400942 57.402840 57.397725 57.397316 57.383040 57.388165 57.386661 80.071908 80.068227 105.849671 105.845523 105.839530 105.839785 561.914971 1.750240424761D+03 PT20959.500S 2017-11-28T12:08:25.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22405 0.97429 1.01003 1.08700 0.92496 1.79109 1.79520 1.80278 0.22790 0.22761 0.22719 0.77930 0.83110 0.92530 0.69758 0.78394 0.94946 1.13221 0.85940 0.93398 0.91582 1.14213 1.02828 1.30559 0.34007 0.21373 0.47255 1.13237 0.85937 0.94517 0.90167 1.23332 1.13886 1.05064 0.41194 0.32500 0.25923 1.13237 0.85925 0.95239 0.89220 1.09843 1.15856 1.17828 0.26144 0.35122 0.34090 1.13244 0.85923 0.96989 0.84967 1.19715 1.12046 1.09691 0.41569 0.28430 0.30965 1.15907 0.83116 0.82015 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97458 1.01042 1.08809 0.92818 1.79106 1.79496 1.80151 0.22845 0.22809 0.22750 0.77217 0.82227 0.90651 0.74971 0.82051 0.94021 1.13225 0.85941 0.93491 0.92171 1.15354 1.01816 1.28198 0.35768 0.23223 0.45548 1.13243 0.85934 0.94706 0.92103 1.25449 0.99379 1.14862 0.44012 0.21861 0.36225 1.13243 0.85922 0.95397 0.91073 1.04496 1.16173 1.20186 0.22115 0.35758 0.39614 1.13251 0.85917 0.97050 0.87432 1.23022 1.09557 1.05457 0.43283 0.27598 0.35173 1.15907 0.83116 0.82048 0.74066 0.97458 0.99523 1.16779 0.15988 0.17606 0.45464 1.15978 0.83026 0.89037 0.75550 1.16484 0.92128 0.83065 0.25673 -0.11794 0.27230 1.17430 0.81376 0.74572 0.49582 0.88532 0.91961 0.81113 -0.13586 -0.06700 0.22843 1.17423 0.81377 0.74011 0.50922 0.90250 0.89059 0.84534 -0.08088 -0.04796 0.22471 1.17432 0.81385 0.75977 0.33815 0.93230 0.84579 0.82027 -0.09684 -0.01062 0.19992 1.17436 0.81386 0.76235 0.33381 0.85067 0.92133 0.81046 -0.03169 -0.08892 0.20107 1.17437 0.81373 0.75296 0.44136 0.90314 0.91221 0.76849 -0.13707 -0.11910 0.17797 1.17443 0.81378 0.76832 0.36490 0.96057 0.74259 0.82688 -0.09063 0.02610 0.17351 1.17431 0.81379 0.75464 0.48071 0.90498 0.86614 0.81602 0.11875 -0.01172 0.24004 1.17433 0.81397 0.73218 0.75047 0.92488 0.87763 0.81469 0.20758 0.09918 0.11123 1.17429 0.81414 0.75547 0.51372 0.90378 0.91340 0.80601 0.20124 0.21699 0.22859 1.17428 0.81415 0.74152 0.55183 0.90049 0.93155 0.81396 0.07159 0.17183 0.25235 1.17429 0.81406 0.74363 0.55038 0.92120 0.91110 0.81105 0.16237 0.07169 0.26636 1.17442 0.81412 0.75527 0.54143 0.93073 0.91443 0.75645 0.05867 0.00765 0.23509 1.17461 0.81372 0.80037 0.29101 0.80194 0.88411 0.75371 0.06831 0.08681 0.12222 1.17451 0.81407 0.75142 0.53151 0.82027 0.79508 0.90654 0.03089 0.09826 0.02479 1.17445 0.81404 0.77366 0.31708 0.77107 0.84789 0.91260 0.03844 0.01871 -0.05384 1.17423 0.81434 0.72757 0.68148 0.90482 0.92625 0.88651 0.18978 0.21494 0.16403 1.17423 0.81432 0.72675 0.69122 0.90941 0.92723 0.88092 0.19671 0.21428 0.15592 1.17437 0.81431 0.74804 0.66665 0.95082 0.71241 0.96617 0.19440 0.06330 0.21750 1.17434 0.81410 0.75206 0.52109 0.85791 0.89122 0.87963 0.13756 0.19036 0.11635 1.17436 0.81410 0.75180 0.55213 0.85833 0.85912 0.90673 0.15782 0.10824 0.20229 1.17439 0.81409 0.75373 0.52576 0.85519 0.84915 0.90951 0.13622 0.01673 0.14902 1.17439 0.81411 0.75502 0.51591 0.84604 0.88668 0.88150 0.08962 0.18108 0.03311 1.17449 0.81402 0.74898 0.65093 0.79042 0.83415 0.91206 0.08619 0.07248 0.03945 0.49082 0.19308 0.50747 0.26327 0.51339 0.18562 0.51629 0.22997 0.51394 0.24280 0.51195 0.22102 0.51499 0.25300 0.51349 0.26361 0.50830 0.28494 0.50899 0.23763 0.50785 0.26590 0.50844 0.28983 0.50905 0.25560 0.50837 0.26525 0.51468 0.25778 0.51336 0.28946 0.50980 0.26379 0.51120 0.21258 0.50994 0.22297 0.51078 0.23050 0.51078 0.22978 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 Cl O O O O 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 H H H H H H H H H H H H H H H H H H H H H -0.052069 -0.347342 -0.277738 -0.239763 -0.277419 -0.479558 0.036236 0.128768 0.028383 0.223088 0.252688 0.311967 0.239535 -0.157665 -0.506148 -0.527629 -0.423558 -0.426131 -0.188265 0.203191 0.052650 0.385898 -0.683958 -0.691001 -0.507965 -0.334614 -0.384918 -0.183780 -0.177451 -0.123169 0.316095 0.229265 0.300991 0.253737 0.243259 0.267031 0.232013 0.222899 0.206761 0.253381 0.226243 0.201734 0.235341 0.226379 0.227546 0.197180 0.226410 0.276222 0.267083 0.258723 0.259444 0.00000 -8.16478431e-01 1.42335255e+00 -1.15179025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0753 3.6178 -0.2928 4.1810 -182.3061 -149.9462 -183.8312 -12.8565 -0.8209 12.5471 -10.2783 22.0817 -11.8034 -12.8565 -0.8209 12.5471 261.5345 229.8072 27.7797 89.8002 40.4615 -17.7372 24.5713 9.2834 -17.2376 -4.8440 -16268.1948 -5241.8160 -949.0853 -1230.3176 445.1120 -485.8307 155.5419 420.1329 -11.3798 -3645.9414 -2819.2877 -1202.3880 146.8237 228.6215 -93.5240 0 -1757.7514539 4.104E-9 1.199E-5 -7.6416706,16.4171791,-8.7755085,-9.5584886,-0.6103372,9.3284916 C01 [X(C23H21Cl1N2O4)] -0.8164784 1.4233526 -0.115179 @ -0.000008899 -0.000003356 0.000007731 0.000010075 -0.000019565 -0.000005950 -0.000012727 -0.000003889 0.000035401 -0.000053967 -0.000007637 0.000028214 0.000003662 0.000015883 -0.000015688 -0.000010489 0.000009544 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0.000003288 0.000000695 0.000002903 0.000003285 -0.000004381 0.000001179 -0.000002150 -0.000000959 -0.000004213 0.000003340 0.000003842 0.000000504 0.000002890 0.000003738 -0.000001800 -0.000005424 -0.000000984 0.000001210 -0.000001553 0.000001276 0.000000621 0.000001134 0.000000234 -0.000000910 -0.000000816 -0.000002384 -0.000001778 -0.000000939 -0.000002594 -0.000001718 0.000000871 -0.000004347 -0.000000304 -0.000001909 -0.000006443 -0.000002141 -0.000005581 -0.000002389 -0.000000262 -0.000000678 -0.000001662 0.000006370 -0.000002598 0.000004869 0.000002257 0.000004436 0.000003392 -0.000002900 -0.000000024 -0.000000822 0.000003785 0.000000843 0.000001756 0.000000519 -0.000001293 0.000002170 0.000006192 403.71009999999967 AuxInfo=1/0/N:23,24,25,19,17,18,28,29,26,27,16,15,21,30,22,12,11,10,13,8,9,14,20,1,7,6,5,3,4,2/E:(1,2)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1/rA:51ClOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s6s9;s8;s2s9;s7s12;s3s12;s7s10;s11;s13;s17s18;s4s5s14;s4;s2;s21;s21;s3;s22;s22;s26;s27;s1s28s29;s6;s15;s15;s16;s17;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000219095 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H21ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.71009999999967 0 1 AuxInfo=1/0/N:23,24,25,19,17,18,28,29,26,27,16,15,21,30,22,12,11,10,13,8,9,14,20,1,7,6,5,3,4,2/E:(1,2)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1/rA:51ClOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s6s9;s8;s2s9;s7s12;s3s12;s7s10;s11;s13;s17s18;s4s5s14;s4;s2;s21;s21;s3;s22;s22;s26;s27;s1s28s29;s6;s15;s15;s16;s17;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30596.inp" -scrdir="/scratch/" chk=000219095-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 000219095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000044 0.087001 0.018031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.531675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2906.4370466626 350 816 350 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C23H21ClN2O4 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 0 403.71009999999967 AuxInfo=1/0/N:23,24,25,19,17,18,28,29,26,27,16,15,21,30,22,12,11,10,13,8,9,14,20,1,7,6,5,3,4,2/E:(1,2)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2,27.1/rA:51ClOOOO1NN2C3C3C3C3C3C3C3CC3C3C3C3C3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s6s9;s8;s2s9;s7s12;s3s12;s7s10;s11;s13;s17s18;s4s5s14;s4;s2;s21;s21;s3;s22;s22;s26;s27;s1s28s29;s6;s15;s15;s16;s17;s18;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1997421 0.0761416 0.0585662 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= 25651 NPrTT= 130997 LenC2= 20181 LenP2D= 60691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.34D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 326 326 327 327 327 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1757.30432833398 -1757.30126415743 0.003064176541 -1757.55469821693 -0.253434059492 -1756.50828182750 1.046416389430 -1757.65034345981 -1.142061632312 -1757.74086994440 -0.090526484587 -1757.75047130776 -0.009601363369 -1757.75096961670 -0.000498308938 -1757.75129996657 -0.000330349864 -1757.75132139110 -0.000021424530 -1757.75143976481 -0.000118373710 -1757.75145364007 -0.000013875260 -1757.75144036759 0.000013272474 -1757.75145695159 -0.000016583993 -1757.75145754244 -0.000000590851 -1757.75145755200 -0.000000009567 -1757.75145755235 -0.000000000350 -1757.75145755237 -0.000000000018 -1757.75145755240 -0.000000000028 -1757.75145755 19 1.750240412501e+03 -9.932255567843e+03 3.517826651127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390928 IEndB= 390928 NGot= 939524096 MDV= 939272659 LenX= 939272659 LenY= 939149718 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523232 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= 660000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 8.54D+02 9.27D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 2.65D+02 2.70D+00. 153 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 1.32D+00 8.98D-02. 153 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 1.05D-03 3.93D-03. 121 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 2.24D-07 3.15D-05. 19 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 2.99D-11 4.22D-07. 3 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 6.88D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 755 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.593 -5.913 341.758 4.948 -11.821 177.711 708.160 -32.695 649.333 7.960 -26.862 331.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10918S 2017-11-28T12:54:36.000+01:00 -100.70961 -18.82207 -18.78467 -18.75232 -18.74238 -14.06161 -14.00045 -10.01464 -9.99018 -9.98946 -9.97712 -9.96858 -9.96204 -9.95005 -9.94209 -9.93998 -9.93885 -9.93697 -9.93622 -9.93563 -9.93346 -9.93160 -9.93092 -9.92853 -9.92739 -9.92373 -9.92326 -9.91867 -9.88090 -9.87843 -9.18862 -7.01443 -7.00060 -7.00030 -1.00302 -0.98907 -0.92441 -0.91877 -0.90947 -0.86527 -0.82156 -0.79224 -0.77093 -0.75328 -0.72236 -0.71013 -0.70670 -0.69904 -0.69572 -0.66851 -0.64415 -0.61673 -0.61226 -0.60203 -0.58644 -0.58032 -0.57194 -0.56154 -0.54911 -0.53366 -0.52152 -0.49559 -0.48746 -0.47414 -0.46277 -0.45244 -0.45152 -0.44180 -0.44054 -0.42763 -0.42076 -0.41776 -0.40788 -0.40702 -0.40433 -0.40210 -0.39742 -0.39079 -0.38870 -0.37657 -0.37326 -0.36941 -0.36440 -0.35913 -0.35623 -0.35100 -0.34533 -0.34161 -0.33928 -0.33672 -0.33279 -0.33005 -0.32503 -0.31861 -0.30566 -0.30341 -0.29890 -0.28432 -0.27572 -0.27429 -0.27239 -0.25745 -0.25418 -0.24145 -0.23745 -0.22670 -0.21966 -0.21265 -0.20211 -0.19499 -0.18789 -0.08171 -0.06682 -0.06372 -0.05516 -0.03482 -0.02271 -0.02050 -0.00185 0.03682 0.04993 0.06077 0.07100 0.07155 0.08236 0.08833 0.09364 0.09646 0.10365 0.11163 0.11510 0.11883 0.12144 0.12345 0.12782 0.13093 0.13544 0.13635 0.14340 0.14788 0.14864 0.15778 0.15929 0.16253 0.16933 0.17938 0.18408 0.18711 0.18843 0.19162 0.19383 0.19596 0.19998 0.20094 0.20258 0.20539 0.21487 0.21878 0.22219 0.22523 0.23312 0.23844 0.24228 0.25144 0.25353 0.26152 0.26645 0.27045 0.27143 0.27830 0.28287 0.28415 0.28937 0.29329 0.29610 0.29861 0.30172 0.30397 0.31303 0.31616 0.32472 0.32673 0.33089 0.33149 0.33339 0.33763 0.33974 0.34327 0.34632 0.35097 0.35636 0.35974 0.36346 0.36846 0.37256 0.37598 0.37766 0.38098 0.38411 0.38802 0.38991 0.39084 0.40131 0.40352 0.40574 0.40777 0.41446 0.42341 0.42981 0.43195 0.43631 0.44237 0.44589 0.45926 0.46378 0.47453 0.48266 0.48781 0.49771 0.50169 0.51225 0.51715 0.52091 0.53083 0.53846 0.54549 0.55606 0.56628 0.56946 0.58535 0.58626 0.59092 0.59718 0.60184 0.60917 0.61394 0.62980 0.63376 0.64138 0.64677 0.66824 0.67189 0.67621 0.68412 0.69125 0.69451 0.72974 0.73764 0.74226 0.74885 0.77707 0.78918 0.79595 0.82043 0.82587 0.84169 0.85141 0.86018 0.87158 0.87517 0.87630 0.89625 0.90312 0.91148 0.91633 0.92842 0.93161 0.94106 0.95525 0.95704 0.96010 0.97141 0.97827 0.98692 0.99205 1.01461 1.01815 1.02703 1.03754 1.04675 1.05182 1.06834 1.07421 1.09156 1.09404 1.10329 1.11249 1.11773 1.12531 1.12677 1.13856 1.14774 1.15387 1.16396 1.17752 1.18130 1.20559 1.22217 1.24235 1.25174 1.26389 1.28002 1.30941 1.32926 1.33664 1.34941 1.37197 1.44184 1.45138 1.47542 1.49578 1.51000 1.68018 1.77166 1.80996 1.83011 5.86858 5.89915 5.90359 8.79663 22.24910 22.30140 22.46237 22.48116 22.49339 22.51429 22.54094 22.54214 22.55077 22.57563 22.58964 22.59850 22.63735 22.63943 22.64084 22.64920 22.66527 22.66832 22.68614 22.72661 22.74796 22.77222 22.80215 31.50447 31.54793 41.52445 41.54742 41.57379 41.59299 217.69780 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 Cl O O O O 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 H H H H H H H H H H H H H H H H H H H H H -0.052053 -0.347456 -0.277776 -0.239732 -0.277350 -0.479583 0.036307 0.128884 0.028386 0.223090 0.252672 0.311998 0.239571 -0.157736 -0.505991 -0.527746 -0.423560 -0.426169 -0.188202 0.202944 0.052553 0.386198 -0.683940 -0.690932 -0.507834 -0.334697 -0.385057 -0.183683 -0.177468 -0.123207 0.316098 0.229258 0.300889 0.253766 0.243272 0.267046 0.231994 0.222940 0.206765 0.253386 0.226238 0.201731 0.235332 0.226374 0.227516 0.197152 0.226366 0.276295 0.267019 0.258703 0.259429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O O 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 -0.052053 -0.347456 -0.277776 -0.239732 -0.277350 -0.163486 0.036307 0.128884 0.028386 0.223090 0.252672 0.311998 0.239571 -0.157736 0.024157 -0.273979 -0.180288 -0.159123 0.043792 0.202944 0.275493 0.386198 0.002448 -0.027495 0.143201 -0.058402 -0.118038 0.075020 0.081961 -0.123207 0.00000 7.03057520e-01 1.47342534e+00 1.99426204e-01 4.16592767e+02 -5.91315375e+00 3.41757542e+02 4.94783264e+00 -1.18205014e+01 1.77710750e+02 -2.7101 -0.0015 0.0015 0.0015 5.4106 9.3901 13.3134 19.5761 28.0296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6879 19.4974 27.8935 37.0593 42.9010 48.1030 49.9715 68.7984 92.7526 95.0904 100.5390 114.9096 144.1665 161.4663 164.9419 178.8452 185.8072 210.3646 214.2600 224.5751 239.1780 256.4847 265.0074 290.3404 299.9846 313.7978 328.2090 333.3278 348.6256 355.9471 388.2839 398.7667 414.9418 419.1309 437.9274 455.5972 485.1045 489.8949 512.8461 528.0530 548.8026 556.7299 580.4510 585.0163 613.8720 624.4369 649.1453 654.2263 661.6883 686.1709 701.9745 725.8747 741.8732 749.6184 776.9171 785.0185 791.1028 811.1723 814.5082 817.8961 829.3636 835.7673 872.3638 883.9655 887.6723 904.2729 926.7345 943.3316 943.5610 956.6129 962.1066 982.3665 994.7927 1019.0762 1028.6724 1040.2477 1065.1382 1069.6501 1082.2344 1100.2887 1103.1878 1113.4571 1143.9096 1151.8829 1156.8909 1162.3952 1174.1130 1182.9908 1189.8169 1207.5368 1227.8192 1238.0734 1246.8913 1276.5239 1285.1961 1301.4249 1321.1816 1329.9110 1336.6180 1348.6921 1368.1860 1376.6432 1379.2154 1396.1672 1399.4930 1406.7198 1420.9664 1429.1251 1440.0596 1447.8502 1455.0601 1456.1193 1464.6141 1466.5958 1470.6517 1471.6858 1483.0953 1487.5689 1488.1336 1549.8990 1577.4120 1587.9467 1590.1200 1596.6585 1601.0934 1629.5350 2925.1748 2966.5977 2989.2690 2993.1835 3004.1916 3020.7944 3084.3406 3092.8109 3097.3164 3100.1368 3100.6683 3106.3598 3120.3348 3140.1313 3156.4716 3157.9865 3161.6725 3172.3932 3176.0315 3181.1821 3612.0876 6.1501 5.9805 5.3528 3.9718 4.6219 2.9631 3.3755 5.9387 4.9817 7.6171 4.1402 3.5691 4.6759 5.8145 5.0674 5.0982 1.0379 2.6713 4.1566 1.3763 1.5036 6.2302 3.9767 5.7549 5.9490 4.8497 4.5526 4.0130 5.1383 3.3745 4.3856 4.0095 2.9986 6.2019 3.9368 4.3353 3.7658 3.5758 4.3231 1.1555 4.3541 4.5579 5.3089 6.4328 7.1119 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