Gaussian 09 GINC-KIMIK2030 CBGUSER 000065896 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 381.68469999999974 0 1 AuxInfo=1/0/N:28,27,26,10,11,12,13,25,17,18,21,22,14,9,19,23,24,20,15,16,1,8,7,6,4,5,2,3/E:(4,5)(6,7)(9,10)(27,28)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:58ClOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s2s3s14;s4s7;s2;s3s17;s16;s5s19;s19;s20;s1s21;s8s22s23;s5;s25;s26;s27;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s7;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s8;s8;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24756.inp" -scrdir="/scratch/" chk=000065896.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000065896 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 35 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 25 25 25 26 26 26 27 27 27 28 28 28 23 15 17 15 18 16 20 25 12 13 14 9 16 41 24 54 55 10 11 29 12 30 31 13 32 33 34 35 36 37 15 38 39 40 19 18 42 43 44 45 20 21 22 23 46 24 47 24 26 48 49 27 50 51 28 52 53 56 57 58 1.7276 1.4334 1.4263 1.434 1.4273 1.2282 1.3628 1.426 1.4691 1.469 1.4628 1.4458 1.3862 1.0159 1.4132 1.0114 1.0114 1.5305 1.5304 1.0969 1.5319 1.0981 1.0967 1.532 1.0967 1.098 1.0969 1.0949 1.0971 1.0975 1.5167 1.098 1.099 1.0943 1.4856 1.5042 1.0926 1.0955 1.0953 1.0928 1.395 1.395 1.3949 1.3951 1.0879 1.3949 1.0873 1.3949 1.5222 1.0964 1.0956 1.526 1.0968 1.0959 1.5204 1.0962 1.0958 1.0949 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 15 15 20 12 12 13 9 9 16 24 24 54 7 7 7 10 10 11 9 9 9 12 12 30 9 9 9 13 13 32 6 6 6 10 10 34 6 6 6 11 11 36 6 6 6 15 15 38 2 2 2 3 3 14 4 4 7 2 2 2 18 18 42 3 3 3 17 17 44 16 16 20 5 5 19 19 19 23 20 20 24 1 1 21 8 8 22 5 5 5 26 26 48 25 25 25 27 27 50 26 26 26 28 28 52 27 27 27 56 56 57 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 18 25 13 14 14 16 41 41 54 55 55 10 11 29 11 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 15 38 39 38 39 39 3 14 40 14 40 40 7 19 19 18 42 43 42 43 43 17 44 45 44 45 45 20 21 21 19 22 22 23 46 46 24 47 47 21 24 24 22 23 23 26 48 49 48 49 49 27 50 51 50 51 51 28 52 53 52 53 53 56 57 58 57 58 58 104.1649 104.7064 117.0096 111.2396 110.4901 110.4884 122.4355 118.5788 118.9178 120.2173 119.7177 120.0649 111.1407 111.1462 107.4341 110.0784 108.4698 108.4592 112.1303 108.9967 110.6068 108.8436 109.3288 106.7737 112.1225 110.3945 109.0181 109.4174 108.8723 106.8627 111.1525 110.7222 111.0562 109.5945 107.0882 107.0777 111.148 109.734 110.9348 107.5602 110.3231 106.9941 111.1783 112.2128 109.5529 110.9943 107.0098 105.6007 109.9484 109.39 107.2078 109.9257 108.0064 112.3081 124.8767 119.2463 115.8672 103.0896 110.827 108.1589 113.4412 111.6439 109.4316 103.5001 108.0028 110.7691 111.5427 113.4447 109.3451 120.8346 119.1643 120.0011 120.8727 119.1233 120.004 119.9825 119.787 120.2304 120.0028 120.3727 119.614 118.4979 121.4884 120.0137 118.6993 121.3047 119.996 108.8477 109.4409 111.0289 109.5906 109.2021 108.7146 111.6659 109.0508 109.4625 108.9233 110.1338 107.504 111.491 109.7844 110.6588 109.1994 108.4846 107.1063 110.9952 110.2638 111.0263 108.0069 108.3389 108.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 15 15 15 18 18 18 15 15 15 25 25 20 20 20 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 16 16 16 41 41 41 9 9 41 41 54 54 55 55 7 7 7 11 11 11 29 29 29 7 7 7 10 10 10 29 29 29 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 6 6 6 38 38 38 39 39 39 4 4 7 7 2 2 2 42 42 42 43 43 43 16 16 21 21 16 16 20 20 5 5 19 19 19 19 46 46 20 20 47 47 1 1 21 21 5 5 5 48 48 48 49 49 49 25 25 25 50 50 50 51 51 51 26 26 26 52 52 52 53 53 53 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 15 15 15 17 17 17 15 15 15 18 18 18 20 20 25 25 25 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 16 16 16 16 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 3 14 40 18 42 43 2 14 40 17 44 45 19 22 26 48 49 10 34 35 10 34 35 11 36 37 11 36 37 15 38 39 15 38 39 10 11 29 10 11 29 4 19 4 19 22 23 22 23 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 2 3 40 2 3 40 2 3 40 20 21 20 21 3 44 45 3 44 45 3 44 45 5 22 5 22 23 46 23 46 24 47 24 47 1 24 1 24 8 23 8 23 8 22 8 22 27 50 51 27 50 51 27 50 51 28 52 53 28 52 53 28 52 53 56 57 58 56 57 58 56 57 58 15.7644 136.5682 -101.4081 -32.6211 -154.3177 85.7244 8.8583 -111.6224 125.5317 -28.5572 89.8079 -150.4719 120.0611 -59.9957 -179.1862 -59.4372 60.5776 -59.0975 62.9646 -178.2133 177.8005 -60.1374 58.6847 59.1086 177.9537 -64.0323 -177.7884 -58.9433 59.0707 -77.8768 47.0995 164.0549 158.5856 -76.4381 40.5173 88.6279 -148.4008 -29.8913 -88.342 34.6294 153.1389 -0.0021 -178.8486 176.9579 -1.8887 -0.0778 179.9576 -179.9322 0.1032 72.8638 -166.5551 -49.4564 -50.7195 69.8616 -173.0397 -169.2427 -48.6616 68.4371 -72.8517 49.4248 166.5216 50.7284 173.0048 -69.8984 169.2581 -68.4655 48.6313 55.3248 -67.3899 176.7898 -65.3449 171.9404 56.12 178.3688 55.6541 -60.1662 -55.3503 -175.4924 68.141 -178.1811 61.6769 -54.6898 65.3607 -54.7813 -171.148 179.7304 -59.4521 60.8222 54.073 174.8906 -64.8351 -60.6749 60.1427 -179.5831 -118.9002 61.0842 60.0153 -120.0003 38.694 -77.1865 158.8005 158.607 42.7266 -81.2864 -77.187 166.9326 42.9196 -0.0696 179.9878 179.9461 0.0035 -179.9621 0.1044 0.0224 -179.911 -179.9649 -1.1502 -0.0212 178.7935 179.8917 -0.0305 -0.1752 179.9026 -179.952 0.0131 1.2243 -178.8106 0.0571 -179.9071 179.9769 0.0128 -59.3535 61.068 178.4238 -179.0094 -58.588 58.7679 62.0052 -177.5733 -60.2175 178.2363 -60.617 57.3984 57.7402 178.8869 -63.0977 -59.9273 61.2194 179.2348 -60.6928 179.6609 59.8756 177.8202 58.1739 -61.6114 61.4081 -58.2382 -178.0235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 339 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 135098 LenC2= 21829 LenP2D= 65278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.85D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 339 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00365 0.00437 0.00476 0.00504 0.00588 0.00635 0.00646 0.00752 0.00892 0.01004 0.01150 0.01274 0.01510 0.01517 0.01535 0.01753 0.01794 0.01923 0.01984 0.02140 0.02156 0.02157 0.02172 0.02230 0.02294 0.02357 0.03171 0.03396 0.03593 0.03788 0.04048 0.04164 0.04434 0.04530 0.04718 0.04793 0.04841 0.04910 0.04987 0.05104 0.05120 0.05347 0.05493 0.05563 0.05606 0.05648 0.05703 0.05718 0.05743 0.05874 0.05926 0.06223 0.06328 0.06589 0.07048 0.07626 0.08118 0.08264 0.08389 0.08555 0.08612 0.09059 0.09188 0.09257 0.09462 0.09582 0.10214 0.11013 0.11153 0.11383 0.11872 0.12294 0.12405 0.12529 0.12771 0.13869 0.14190 0.15015 0.15602 0.15881 0.15996 0.16000 0.16014 0.16046 0.16079 0.16119 0.16328 0.16766 0.18764 0.20254 0.20589 0.21140 0.21954 0.22013 0.22246 0.22782 0.23136 0.23571 0.23991 0.24368 0.24966 0.25011 0.25325 0.26410 0.27417 0.28159 0.28573 0.28817 0.29237 0.29709 0.29972 0.30214 0.30366 0.30880 0.31654 0.33412 0.33832 0.33851 0.33905 0.33956 0.33975 0.34007 0.34033 0.34052 0.34057 0.34091 0.34105 0.34127 0.34143 0.34190 0.34198 0.34235 0.34245 0.34285 0.34290 0.34317 0.34325 0.34412 0.34498 0.34516 0.34896 0.34996 0.35069 0.35247 0.35364 0.36523 0.36662 0.37758 0.37977 0.39167 0.40057 0.40711 0.41397 0.42768 0.43776 0.44084 0.45054 0.45746 0.45751 0.46247 0.46323 0.47743 0.48327 0.48677 0.53678 0.90667 1.07836 RFO step: Lambda=-1.01362602D-07. 1 2 3 0.00134336 0.00000123 0.00000000 0.00000072 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 3.46822 2.79466 2.79626 2.80416 2.79909 2.41793 2.66578 2.79412 2.80880 2.79290 2.79231 2.79459 2.60651 1.93833 2.61813 1.91829 1.92337 2.93448 2.92103 2.09035 2.90683 2.09148 2.08591 2.91867 2.09300 2.08884 2.11979 2.08943 2.08940 2.12782 2.90047 2.11104 2.08850 2.09152 2.85061 2.90687 2.08104 2.09368 2.09477 2.08135 2.70275 2.68101 2.66757 2.63132 2.06910 2.69072 2.06642 2.69101 2.89272 2.09551 2.09680 2.92134 2.09440 2.09616 2.91632 2.09576 2.09140 2.09082 2.08803 2.09100 1.85859 1.86268 2.07974 1.95466 1.96778 1.98669 2.11291 2.11324 2.05684 2.11503 2.08600 2.08216 1.95216 1.92353 1.86720 1.91159 1.88497 1.92361 1.94770 1.89105 1.90340 1.90305 1.93130 1.88589 1.96081 1.92811 1.88574 1.91855 1.88602 1.88216 1.93835 1.93456 1.89825 1.91362 1.91293 1.86452 1.93359 1.89214 1.94807 1.90747 1.91550 1.86532 1.94805 1.96213 1.91594 1.88242 1.87810 1.87374 1.86400 1.88187 1.93831 1.97122 1.84602 1.96081 2.12067 2.10395 2.05855 1.78576 1.86998 1.92854 2.00006 1.94435 1.92831 1.79123 1.93469 1.86980 1.94295 1.99607 1.92358 2.22805 2.01247 2.04267 2.04598 2.11993 2.11728 2.12145 2.03334 2.12839 2.11389 2.10865 2.06065 2.09209 2.06069 2.13040 2.12162 2.12089 2.04067 1.87858 1.89935 1.90284 1.94226 1.93403 1.90596 1.98652 1.90249 1.87891 1.92027 1.91129 1.85972 1.96221 1.90431 1.90770 1.91482 1.91616 1.85553 1.93613 1.94221 1.94211 1.88047 1.87948 1.88069 0.26265 2.38590 -1.74205 -0.57766 -2.68730 1.49423 0.17690 -1.88884 2.24293 -0.52492 1.55120 -2.63265 -3.09978 0.03996 3.06696 -1.10934 0.96798 -1.02986 1.10193 -3.13641 2.98569 -1.16570 0.87915 1.01532 3.10830 -1.12497 -3.01005 -0.91708 1.13284 -1.49358 0.62436 2.70875 2.53842 -1.62682 0.45757 1.30993 -2.84227 -0.75084 -1.85334 0.27765 2.36908 -0.01225 3.13531 -3.13285 0.01471 0.00066 -3.14099 3.14105 -0.00060 1.22812 -2.95967 -0.91086 -0.90970 1.18570 -3.04868 -3.00494 -0.90954 1.13927 -1.24938 0.89991 2.95497 0.90541 3.05469 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0.00049 0.00050 0.00045 0.00000 -0.00005 -0.00017 -0.00007 -0.00012 -0.00024 -0.00016 -0.00021 -0.00033 -0.00011 -0.00020 -0.00018 -0.00004 -0.00013 -0.00010 -0.00008 -0.00017 -0.00014 -0.00034 -0.00027 -0.00049 -0.00025 -0.00017 -0.00039 -0.00023 -0.00016 -0.00038 0.00005 0.00001 -0.00006 0.00013 0.00009 0.00002 -0.00011 -0.00015 -0.00022 0.00157 0.00122 0.00166 0.00131 -0.00023 -0.00026 -0.00006 -0.00023 -0.00025 -0.00006 -0.00025 -0.00027 -0.00008 -0.00029 -0.00043 0.00007 -0.00008 0.00024 0.00017 -0.00007 -0.00013 0.00004 0.00020 0.00020 0.00036 -0.00001 0.00011 0.00006 0.00017 -0.00009 -0.00016 -0.00025 -0.00031 0.00006 0.00012 -0.00006 0.00001 -0.00122 -0.00115 -0.00131 -0.00113 -0.00106 -0.00122 -0.00132 -0.00125 -0.00141 0.00036 0.00043 0.00045 0.00039 0.00046 0.00048 0.00046 0.00054 0.00055 0.00080 0.00082 0.00077 0.00070 0.00071 0.00066 0.00086 0.00088 0.00082 3.46828 2.79447 2.79627 2.80433 2.79907 2.41788 2.66583 2.79419 2.80878 2.79295 2.79251 2.79448 2.60646 1.93838 2.61815 1.91829 1.92336 2.93452 2.92124 2.09040 2.90682 2.09148 2.08591 2.91855 2.09304 2.08887 2.11983 2.08946 2.08939 2.12775 2.90044 2.11104 2.08850 2.09157 2.85075 2.90686 2.08104 2.09371 2.09479 2.08138 2.70279 2.68102 2.66753 2.63132 2.06912 2.69078 2.06643 2.69096 2.89267 2.09551 2.09681 2.92116 2.09444 2.09620 2.91639 2.09577 2.09145 2.09083 2.08803 2.09098 1.85846 1.86282 2.07963 1.95449 1.96769 1.98658 2.11296 2.11329 2.05673 2.11500 2.08600 2.08219 1.95216 1.92346 1.86742 1.91154 1.88498 1.92351 1.94778 1.89094 1.90338 1.90307 1.93130 1.88591 1.96082 1.92802 1.88576 1.91854 1.88615 1.88209 1.93840 1.93457 1.89821 1.91370 1.91288 1.86449 1.93348 1.89211 1.94803 1.90753 1.91549 1.86548 1.94789 1.96207 1.91591 1.88256 1.87806 1.87391 1.86399 1.88200 1.93833 1.97103 1.84607 1.96080 2.12068 2.10398 2.05851 1.78571 1.87000 1.92855 2.00009 1.94439 1.92825 1.79137 1.93465 1.86989 1.94293 1.99600 1.92349 2.22815 2.01243 2.04261 2.04602 2.11984 2.11732 2.12150 2.03321 2.12848 2.11386 2.10868 2.06063 2.09210 2.06070 2.13039 2.12156 2.12094 2.04068 1.87843 1.89932 1.90283 1.94235 1.93403 1.90606 1.98664 1.90237 1.87892 1.92033 1.91129 1.85962 1.96220 1.90439 1.90782 1.91483 1.91603 1.85546 1.93606 1.94221 1.94213 1.88050 1.87947 1.88072 0.26432 2.38741 -1.74045 -0.57854 -2.68821 1.49338 0.17508 -1.89070 2.24116 -0.52366 1.55249 -2.63142 -3.10107 0.03881 3.06742 -1.10888 0.96853 -1.03008 1.10184 -3.13656 2.98586 -1.16541 0.87938 1.01576 3.10872 -1.12440 -3.01000 -0.91704 1.13302 -1.49367 0.62430 2.70884 2.53876 -1.62645 0.45808 1.30884 -2.84346 -0.75206 -1.85469 0.27619 2.36759 -0.01224 3.13522 -3.13259 0.01487 0.00060 -3.14098 3.14086 -0.00072 1.22834 -2.95943 -0.91067 -0.90936 1.18605 -3.04838 -3.00445 -0.90904 1.13972 -1.24938 0.89986 2.95480 0.90534 3.05457 -1.17367 2.97669 -1.15726 0.89768 0.97634 -1.16767 3.07413 -1.11192 3.02726 0.98587 3.09929 0.95528 -1.08611 -0.96357 -3.04728 1.19539 -3.11811 1.08136 -0.95915 1.11521 -0.96850 -3.00901 2.82292 -1.40501 0.68132 0.65943 2.71468 -1.48217 -1.35727 0.69798 2.78431 3.09004 -0.05152 -0.05736 3.08427 0.67417 -1.39617 2.69281 2.69137 0.62103 -1.57317 -1.38654 2.82631 0.63211 -0.00675 3.13655 3.13481 -0.00507 -3.13797 0.00710 0.00366 -3.13446 -3.13727 0.00811 0.00254 -3.13526 3.13969 0.00035 -0.00557 3.13828 -3.14006 0.00152 -0.00215 3.13943 -0.00078 3.14082 3.13860 -0.00298 -1.16650 0.98422 2.99475 3.03708 -1.09538 0.91515 0.91256 3.06328 -1.20937 3.11869 -1.03605 0.98630 0.97778 3.10623 -1.15460 -1.06064 1.06781 3.09016 -1.05997 3.12983 1.03207 3.10071 1.00733 -1.09044 1.06777 -1.02562 -3.12338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.006533 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.770890e-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 R59 R60 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 19 19 20 21 21 22 22 23 25 25 25 26 26 26 27 27 27 28 28 28 23 15 17 15 18 16 20 25 12 13 14 9 16 41 24 54 55 10 11 29 12 30 31 13 32 33 34 35 36 37 15 38 39 40 19 18 42 43 44 45 20 21 22 23 46 24 47 24 26 48 49 27 50 51 28 52 53 56 57 58 1.8353 1.4789 1.4797 1.4839 1.4812 1.2795 1.4107 1.4786 1.4864 1.4779 1.4776 1.4788 1.3793 1.0257 1.3855 1.0151 1.0178 1.5529 1.5457 1.1062 1.5382 1.1068 1.1038 1.5445 1.1076 1.1054 1.1217 1.1057 1.1057 1.126 1.5349 1.1171 1.1052 1.1068 1.5085 1.5382 1.1012 1.1079 1.1085 1.1014 1.4302 1.4187 1.4116 1.3924 1.0949 1.4239 1.0935 1.424 1.5308 1.1089 1.1096 1.5459 1.1083 1.1092 1.5432 1.109 1.1067 1.1064 1.1049 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 15 15 20 12 12 13 9 9 16 24 24 54 7 7 7 10 10 11 9 9 9 12 12 30 9 9 9 13 13 32 6 6 6 10 10 34 6 6 6 11 11 36 6 6 6 15 15 38 2 2 2 3 3 14 4 4 7 2 2 2 18 18 42 3 3 3 17 17 44 16 16 20 5 5 19 19 19 23 20 20 24 1 1 21 8 8 22 5 5 5 26 26 48 25 25 25 27 27 50 26 26 26 28 28 52 27 27 27 56 56 57 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 18 25 13 14 14 16 41 41 54 55 55 10 11 29 11 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 15 38 39 38 39 39 3 14 40 14 40 40 7 19 19 18 42 43 42 43 43 17 44 45 44 45 45 20 21 21 19 22 22 23 46 46 24 47 47 21 24 24 22 23 23 26 48 49 48 49 49 27 50 51 50 51 51 28 52 53 52 53 53 56 57 58 57 58 58 106.4891 106.7238 119.1605 111.994 112.7457 113.8288 121.0605 121.0799 117.8484 121.1822 119.519 119.2988 111.8504 110.2102 106.9828 109.5262 108.001 110.2148 111.595 108.3494 109.0566 109.0365 110.6552 108.0537 112.3461 110.4723 108.0452 109.9246 108.061 107.84 111.0595 110.8422 108.762 109.6426 109.6029 106.8292 110.7867 108.4117 111.6162 109.2897 109.7503 106.8751 111.6152 112.4218 109.7752 107.8545 107.6075 107.3576 106.7991 107.8233 111.0569 112.9423 105.7689 112.3464 121.5053 120.5474 117.9464 102.3163 107.1422 110.4971 114.5947 111.4029 110.4838 102.63 110.8494 107.1314 111.3229 114.3663 110.2129 127.6579 115.3058 117.0363 117.226 121.4628 121.3111 121.5503 116.5017 121.9477 121.1168 120.8165 118.0664 119.8681 118.0687 122.0631 121.5599 121.5182 116.9219 107.6349 108.825 109.0245 111.2833 110.8118 109.2033 113.8192 109.0046 107.6534 110.0233 109.5089 106.554 112.4263 109.1091 109.3034 109.711 109.7879 106.3143 110.9321 111.2802 111.2747 107.7431 107.686 107.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 17 17 17 15 15 15 18 18 18 15 15 15 25 25 20 20 20 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 16 16 16 41 41 41 9 9 41 41 54 54 55 55 7 7 7 11 11 11 29 29 29 7 7 7 10 10 10 29 29 29 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 6 6 6 38 38 38 39 39 39 4 4 7 7 2 2 2 42 42 42 43 43 43 16 16 21 21 16 16 20 20 5 5 19 19 19 19 46 46 20 20 47 47 1 1 21 21 5 5 5 48 48 48 49 49 49 25 25 25 50 50 50 51 51 51 26 26 26 52 52 52 53 53 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 15 15 15 17 17 17 15 15 15 18 18 18 20 20 25 25 25 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 16 16 16 16 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 3 14 40 18 42 43 2 14 40 17 44 45 19 22 26 48 49 10 34 35 10 34 35 11 36 37 11 36 37 15 38 39 15 38 39 10 11 29 10 11 29 4 19 4 19 22 23 22 23 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 2 3 40 2 3 40 2 3 40 20 21 20 21 3 44 45 3 44 45 3 44 45 5 22 5 22 23 46 23 46 24 47 24 47 1 24 1 24 8 23 8 23 8 22 8 22 27 50 51 27 50 51 27 50 51 28 52 53 28 52 53 28 52 53 56 57 58 56 57 58 56 57 15.0489 136.7019 -99.8121 -33.0973 -153.9712 85.6132 10.1355 -108.2226 128.5106 -30.0758 88.8771 -150.8395 -177.6041 2.2895 175.724 -63.5604 55.461 -59.0068 63.1357 -179.7029 171.0676 -66.7899 50.3714 58.1738 178.0924 -64.4561 -172.4632 -52.5446 64.907 -85.5761 35.7733 155.1999 145.4406 -93.21 26.2166 75.0534 -162.8498 -43.0198 -106.1884 15.9084 135.7384 -0.7018 179.6398 -179.499 0.8426 0.0378 -179.9656 179.9692 -0.0342 70.3661 -169.5763 -52.1884 -52.1218 67.9358 -174.6763 -172.1702 -52.1125 65.2754 -71.584 51.561 169.3074 51.876 175.021 -67.2326 170.5613 -66.2938 51.4527 55.9465 -66.8907 176.1449 -63.7061 173.4568 56.4924 177.5804 54.7432 -62.2212 -55.1889 -174.581 68.5188 -178.6406 61.9673 -54.9329 63.9104 -55.4817 -172.3819 161.7389 -80.5019 39.0404 37.7753 155.5346 -84.9232 -77.7597 39.9996 159.5418 176.9565 -3.0216 -3.3817 176.6402 38.6404 -79.9802 154.2905 154.2175 35.5969 -90.1324 -79.4285 161.9509 36.2215 -0.3702 179.736 179.6076 -0.2862 -179.806 0.397 0.2135 -179.5836 -179.7548 0.4529 0.1345 -179.6578 179.8918 0.014 -0.3222 179.7999 -179.907 0.0962 -0.1092 179.894 -0.0478 179.949 179.8321 -0.1711 -66.7658 56.4575 171.6617 174.0771 -62.6996 52.5046 52.3615 175.5848 -69.211 178.667 -59.386 56.485 56.0007 177.9477 -66.1812 -60.7965 61.1505 177.0215 -60.7778 179.2792 59.0894 177.6176 57.6746 -62.5153 61.1293 -58.8137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.68469999999974 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0.13783 -0.36210 -0.17372 -0.04608 0.20116 0.29771 -0.14320 -0.08612 0.18021 -0.12472 -0.09377 0.05278 0.07961 0.05249 0.02775 -0.05675 0.28587 0.24849 -0.17566 -0.04774 -0.03349 -0.02617 -0.06065 -0.03124 0.06556 0.06236 0.00065 0.00700 -0.00152 -0.00130 0.00459 0.00368 0.01933 -0.06802 0.01488 0.01279 0.09569 -0.00721 0.02318 -0.01729 0.00100 0.02162 0.11839 0.01926 0.04302 0.02221 -0.00734 0.02093 0.00923 0.00265 -0.00076 0.00255 -0.01144 -0.00810 -0.00414 -0.00056 0.00378 -0.00037 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 N 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1.9681 4.3487 3.4553 5.8927 -151.5865 -168.4046 -177.3259 -18.9785 -6.7506 -8.6870 14.1858 -2.6323 -11.5536 -18.9785 -6.7506 -8.6870 250.4128 20.7096 -11.7284 -20.2188 97.8287 93.7722 50.7796 20.4886 7.4902 -25.9490 -14386.1909 -3480.4665 -1214.5970 -616.8593 51.8660 -344.6250 40.2676 127.5399 10.6310 -3376.0992 -2976.1284 -795.9879 69.7291 -42.4972 -161.4431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.68469999999974 AuxInfo=1/0/N:28,27,26,10,11,12,13,25,17,18,21,22,14,9,19,23,24,20,15,16,1,8,7,6,4,5,2,3/E:(4,5)(6,7)(9,10)(27,28)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:58ClOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s2s3s14;s4s7;s2;s3s17;s16;s5s19;s19;s20;s1s21;s8s22s23;s5;s25;s26;s27;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s7;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s8;s8;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2572081 0.0648436 0.0588914 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= 319 319 319 319 319 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 135098 LenC2= 21361 LenP2D= 63433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.80D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 311 312 313 314 315 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1703.04887468911 -1703.03786649326 0.011008195847 -1703.36571880256 -0.327852309306 -1700.41567124239 2.950047560178 -1703.23865690179 -2.822985659408 -1703.56957868221 -0.330921780413 -1703.58777745726 -0.018198775053 -1703.58957258040 -0.001795123137 -1703.59062732514 -0.001054744745 -1703.59068413197 -0.000056806827 -1703.59109627293 -0.000412140958 -1703.59110186068 -0.000005587753 -1703.59109978762 0.000002073059 -1703.59110694647 -0.000007158845 -1703.59110761064 -0.000000664175 -1703.59110761702 -0.000000006382 -1703.59110761737 -0.000000000347 -1703.59110761745 -0.000000000081 -1703.59110761753 -0.000000000075 -1703.59110762 19 1.698311722972e+03 -9.788265698640e+03 3.490147975549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 939524096 MDV= 939276035 LenX= 939276035 LenY= 939154490 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. 7.74293882e-01 1.71092788e+00 1.35941593e+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 17 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040495779 -0.016629486 0.012474462 -0.012063466 0.016022940 0.021988172 -0.001414576 -0.013829060 -0.022065638 -0.002394685 -0.036382824 -0.053059312 0.034503163 -0.010762049 0.007510779 0.002799867 0.000607286 0.001395648 -0.016332179 0.000343810 0.003642795 0.009963840 -0.012472531 -0.006663030 0.005372729 -0.008932185 -0.007118071 0.006395660 0.002117731 -0.005090138 0.001565033 -0.000943565 0.002754407 -0.002398578 -0.009580434 -0.010749278 0.003688002 -0.012428932 -0.006118876 0.006192283 -0.007059599 0.006367118 -0.037468841 0.007150268 -0.012022330 0.012324119 0.026575080 0.038313892 0.028717257 0.010498579 0.000231021 0.022634892 -0.015053056 0.012975115 0.013100159 -0.008907092 0.006161863 -0.023152548 0.005661138 0.009890636 -0.005434988 -0.001732092 0.001268982 0.005416836 0.003830164 -0.001183516 0.029970560 -0.005741952 -0.014236288 -0.030187354 0.033429554 0.020165101 0.004306263 0.018212318 -0.020253425 -0.002140795 -0.006271216 0.007524438 0.003793669 0.001514547 -0.000407693 0.003727187 0.003432124 0.003184870 -0.004403212 -0.002736567 -0.003944997 0.004529291 -0.003536810 -0.001752942 -0.005232511 0.001364928 -0.002764493 -0.004964112 -0.002905287 0.003736138 0.004044772 -0.001539502 -0.002750751 -0.010227470 0.010571318 0.005942133 0.006659756 0.003381649 -0.001006098 0.005199889 0.000501936 0.003986211 -0.010981696 0.009851673 0.009098401 -0.006047165 0.013140950 0.000808028 0.002421146 -0.003667246 0.003383031 -0.003908223 -0.000600205 -0.010951198 -0.001560359 0.003653532 0.002931899 0.000667638 0.003942545 0.005479590 0.008554172 0.001192701 -0.007982183 0.004572832 -0.002123100 0.010984432 0.002862120 -0.003873834 -0.004482806 -0.000598342 -0.003640585 -0.001629564 0.000539577 0.004928501 0.000665820 -0.006147587 -0.002658620 -0.006599781 -0.006610040 0.006775642 0.003168785 0.003277985 -0.004964742 -0.004083094 -0.001489219 0.005224147 -0.005118861 -0.005672872 0.005345653 0.003802685 -0.003632248 -0.005781225 0.003188124 -0.000388323 0.002555590 0.000720112 -0.004476396 -0.000684511 0.001706681 0.004854646 -0.004673617 -0.002914161 0.005443956 0.002715810 0.004739635 0.001724265 0.005569811 -0.005242479 0.053059312 0.011768540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1703.64084685265 -1703.64086554137 -0.000018688725 -1703.64086490429 0.000000637087 -1703.64086567217 -0.000000767878 -1703.64086571843 -0.000000046266 -1703.64086572607 -0.000000007642 -1703.64086572714 -0.000000001070 -1703.64086572718 -0.000000000042 -1703.64086572727 -0.000000000083 -1703.64086573 9 1.696264220185e+03 -9.637525272008e+03 3.416136741979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 939524096 MDV= 939276035 LenX= 939276035 LenY= 939154490 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703498 -18.809273 -18.772503 -18.766503 -18.708026 -14.023263 -13.999875 -13.984527 -9.988921 -9.982577 -9.980593 -9.973999 -9.970936 -9.956348 -9.953591 -9.952185 -9.925999 -9.919602 -9.917469 -9.915488 -9.913858 -9.913399 -9.911323 -9.909866 -9.903756 -9.892553 -9.891801 -9.877933 -9.182409 -7.007915 -6.994642 -6.994207 -0.982159 -0.981354 -0.921382 -0.894173 -0.863178 -0.842064 -0.819899 -0.791199 -0.763700 -0.735935 -0.720912 -0.700481 -0.685403 -0.682190 -0.676817 -0.652644 -0.634922 -0.596811 -0.586272 -0.570752 -0.564956 -0.559889 -0.556158 -0.534250 -0.528971 -0.519844 -0.503578 -0.494613 -0.488102 -0.462279 -0.460055 -0.447187 -0.442220 -0.438209 -0.435282 -0.429523 -0.412605 -0.408886 -0.407591 -0.404810 -0.400002 -0.391395 -0.387280 -0.385180 -0.376787 -0.374012 -0.369875 -0.364674 -0.357243 -0.356089 -0.350484 -0.348461 -0.338894 -0.337640 -0.335301 -0.328195 -0.319878 -0.314899 -0.312261 -0.308424 -0.300361 -0.298650 -0.296332 -0.295464 -0.290225 -0.285587 -0.276052 -0.274892 -0.272928 -0.270349 -0.251561 -0.221008 -0.210912 -0.207227 -0.195440 -0.185407 -0.182135 -0.158421 -0.053132 -0.034048 -0.016087 0.029333 0.030801 0.042505 0.045039 0.055274 0.055656 0.065262 0.080531 0.082941 0.095191 0.098077 0.099258 0.103788 0.105474 0.112048 0.117336 0.118284 0.121868 0.125395 0.126362 0.130807 0.135572 0.138663 0.141033 0.143058 0.146891 0.148345 0.157364 0.157804 0.157955 0.165604 0.166569 0.173866 0.178050 0.180350 0.185252 0.186309 0.189586 0.193308 0.198219 0.200953 0.208460 0.209590 0.211753 0.213414 0.217390 0.222759 0.227686 0.233148 0.234771 0.238568 0.242807 0.245149 0.249795 0.255122 0.258101 0.263859 0.271561 0.277138 0.279470 0.283994 0.287326 0.288735 0.297034 0.305300 0.311420 0.313479 0.315181 0.320775 0.326260 0.327743 0.329829 0.335010 0.339167 0.344605 0.347026 0.352220 0.359492 0.362238 0.364888 0.366503 0.371414 0.373209 0.379878 0.382074 0.393872 0.396178 0.399055 0.406464 0.409857 0.415021 0.417873 0.422767 0.427730 0.433118 0.440726 0.445529 0.450285 0.454301 0.461545 0.470178 0.480269 0.483331 0.484417 0.494770 0.497024 0.505996 0.511452 0.515984 0.522974 0.533373 0.544371 0.551531 0.560810 0.582242 0.597836 0.604651 0.619523 0.625135 0.631995 0.647051 0.656896 0.664201 0.675311 0.701546 0.705027 0.721906 0.735174 0.770743 0.781483 0.784492 0.793960 0.803473 0.817863 0.828355 0.841887 0.843772 0.852749 0.861152 0.865321 0.874843 0.887086 0.893298 0.903171 0.908341 0.921269 0.930224 0.935635 0.943566 0.949936 0.961255 0.972656 0.978926 0.990358 0.994216 1.001660 1.009818 1.014811 1.020322 1.040819 1.050025 1.053976 1.059430 1.062211 1.075707 1.085524 1.091437 1.097397 1.110462 1.113820 1.124018 1.133563 1.139488 1.144798 1.163106 1.168024 1.185884 1.190247 1.192106 1.193968 1.207023 1.213804 1.224301 1.240613 1.264474 1.266017 1.280393 1.308270 1.330239 1.345139 1.369371 1.391138 1.404648 1.416774 1.447871 1.457082 1.496623 1.516838 1.598678 1.679596 1.755909 1.792724 1.812477 5.878404 5.915398 5.926169 8.832448 22.277761 22.436772 22.479263 22.484832 22.508259 22.521806 22.567065 22.573203 22.597522 22.604230 22.610639 22.623573 22.632644 22.649314 22.658604 22.679160 22.693997 22.704008 22.707629 22.793605 31.480924 31.551289 31.565416 41.509354 41.551381 41.553749 41.600869 217.735813 137.016917 29.116182 29.117640 29.117651 29.117830 22.046677 22.044257 22.048862 15.960229 15.956812 15.956099 15.956376 15.958948 15.954985 15.958648 15.958630 15.959696 15.958158 15.956455 15.953478 15.956980 15.952877 15.953314 15.958098 15.958768 15.956354 15.957548 15.956431 21.398283 20.479677 20.496874 20.498018 2.519127 2.257550 2.412372 2.784760 1.853138 1.725192 2.076086 2.089613 2.145288 1.546590 1.523269 1.625101 1.647485 1.705142 1.439818 1.896987 1.687406 1.523997 1.696825 1.620675 1.475421 1.524213 1.594129 1.324246 1.665724 1.551400 1.481734 1.366054 1.417666 1.518134 1.224690 1.305004 1.432790 1.314727 1.374593 1.430367 1.219844 1.142908 1.247004 1.384185 1.277733 1.301484 1.253163 1.328474 1.191824 1.624375 1.238026 1.390010 1.273019 1.398523 1.467369 1.314949 1.702698 1.261497 1.474699 1.823357 1.495384 1.423262 1.544851 1.367191 1.388111 1.688767 1.317272 1.211592 1.798314 1.765660 1.587942 2.401809 2.349621 1.448916 1.758594 2.239598 1.656226 2.212634 2.000406 2.352698 1.687384 1.705674 1.750340 1.709129 2.705693 1.970847 1.992513 2.018157 1.141212 1.713468 1.770580 1.108044 1.452216 1.290017 1.222948 1.395610 1.220753 1.268979 1.182517 1.291355 1.263190 1.728175 1.319445 1.528571 1.479747 1.419805 1.544812 1.535977 1.527182 1.404068 1.464552 1.330751 1.435326 1.356141 1.473135 1.454521 1.622170 1.448513 1.266144 1.744333 1.348480 1.455354 1.378190 1.411844 1.406180 1.231147 1.456955 1.380979 1.657377 1.549558 1.649381 1.636326 1.536448 1.338242 1.431226 1.515680 1.622093 1.578749 1.560492 1.428909 1.433556 1.573739 1.742399 1.411120 1.247022 1.508611 1.594497 1.540452 1.480003 1.467791 1.745128 1.428503 2.021410 1.719280 1.679782 1.722044 1.830940 1.704160 1.638384 2.022790 1.737949 1.725036 1.932209 1.889754 1.763624 2.022403 2.175880 1.898476 1.895351 1.897807 2.180139 1.772491 1.899737 1.886478 2.081429 2.348887 2.206757 2.129549 2.313520 2.199709 2.014379 2.276231 2.020805 2.100437 2.321791 2.281474 2.187501 2.196436 2.309757 2.039879 2.108964 2.062534 2.190615 2.270520 2.003750 2.003644 2.459899 2.237402 2.049992 2.133153 1.918407 2.447363 2.416560 2.431044 2.334156 2.071983 2.570826 2.628923 2.481647 2.819329 2.769624 2.495211 2.400205 2.627598 2.615948 2.479484 2.656356 2.561266 2.677076 2.811846 2.853014 2.660087 2.752267 2.659112 2.814735 2.716683 2.806414 2.721110 2.857895 2.831625 2.884624 2.880741 2.895153 2.778304 2.950517 2.892350 2.854451 2.891086 2.839786 2.760467 2.803082 2.995000 2.928880 2.981353 2.912527 2.864677 2.825141 2.574966 2.751221 2.699984 2.673860 2.869288 2.855294 2.768840 2.791364 2.828608 2.738026 3.044556 3.041254 2.739533 2.791169 2.767142 2.904407 3.162368 2.816861 2.782440 2.944642 2.832022 2.812236 2.769742 2.827857 2.844300 2.868408 2.876282 2.995349 3.050843 3.037697 3.147007 3.227737 3.473527 2.969613 3.030904 3.890938 4.184063 4.957094 5.140033 5.186052 5.391308 16.518243 16.579830 16.514173 34.869251 57.410339 57.402041 57.409527 57.410724 57.409788 57.412455 57.405192 57.379249 57.406327 57.394144 57.411420 57.401821 57.391726 57.394513 57.375435 57.371753 57.393823 57.392412 57.397529 57.384939 80.071185 80.071221 80.073824 105.844869 105.847145 105.842821 105.843264 561.949667 1.696264220185D+03 PT32404.500S 2017-05-31T07:14:47.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 N 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74381 1.22406 0.97432 1.00984 1.08549 0.92455 1.78856 1.79868 1.80179 0.22803 0.22730 0.22755 0.74780 0.87539 0.90974 0.64296 0.85804 0.94329 1.13233 0.85936 0.94509 0.89894 0.97417 1.18913 1.27910 0.15970 0.38788 0.41524 1.13236 0.85933 0.94948 0.89248 1.02505 1.14670 1.26516 0.20986 0.34844 0.38519 1.13244 0.85925 0.96920 0.84632 1.27546 1.08457 1.04917 0.42962 0.34692 0.24275 1.13214 0.85955 0.92799 0.89868 1.12970 1.15428 1.21053 0.33130 0.28150 0.35972 1.15937 0.83082 0.83236 0.76046 1.02858 1.03303 0.96384 0.16192 0.16997 0.08634 1.15914 0.83112 0.82493 0.70585 0.98435 1.10860 1.03203 0.13302 0.36447 0.22232 1.15902 0.83142 0.80909 0.75923 1.00042 0.97830 1.17540 0.25638 0.23557 0.50871 1.17428 0.81415 0.73129 0.55380 0.82895 0.89520 0.90023 0.02382 0.09696 0.05259 1.17424 0.81412 0.72407 0.63035 0.90582 0.88782 0.89197 0.12793 0.12027 0.16150 1.17423 0.81414 0.72219 0.64052 0.91042 0.89067 0.88700 0.13901 0.15408 0.13066 1.17426 0.81413 0.72987 0.63576 0.89332 0.89608 0.87238 0.14084 0.13187 0.11159 1.17429 0.81417 0.73246 0.61307 0.88776 0.89110 0.87421 0.17339 0.11025 0.13703 1.17427 0.81405 0.73789 0.60216 0.88521 0.89193 0.89272 0.08260 0.15285 0.12662 1.17450 0.81386 0.76789 0.49685 0.85157 0.73486 0.92810 0.00678 0.08179 0.18825 1.17442 0.81393 0.78716 0.25036 0.87612 0.80983 0.84774 0.10907 0.15857 0.08385 1.17432 0.81417 0.75162 0.57846 0.76013 0.89517 0.98113 0.07559 0.08355 0.21937 1.17431 0.81419 0.75166 0.56780 0.81956 0.91305 0.90482 0.13100 0.09053 0.16835 1.17420 0.81381 0.74693 0.43515 0.91227 0.90798 0.84700 -0.01810 -0.15077 0.15955 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 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 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 N 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74383 1.22403 0.97460 1.01028 1.08503 0.93328 1.78935 1.79838 1.79984 0.22850 0.22770 0.22808 0.75091 0.86668 0.88051 0.71793 0.88692 0.92906 1.13245 0.85929 0.95048 0.91552 0.96687 1.25079 1.17766 0.21214 0.41641 0.39936 1.13246 0.85928 0.95320 0.90973 0.99340 1.22565 1.17209 0.22179 0.38644 0.40449 1.13250 0.85922 0.96802 0.86401 1.27459 1.02738 1.07963 0.45798 0.23271 0.41292 1.13228 0.85943 0.93520 0.91721 1.13695 1.03138 1.27244 0.36805 0.23714 0.45109 1.15936 0.83091 0.82681 0.75506 1.00098 1.06691 0.95260 0.16156 0.23325 0.08190 1.15916 0.83106 0.82189 0.74503 0.97663 1.00388 1.13115 0.15882 0.17195 0.43811 1.15902 0.83141 0.81174 0.75388 1.00388 0.97645 1.17835 0.25327 0.21602 0.50107 1.17436 0.81415 0.73149 0.56677 0.81953 0.87551 0.89140 0.03646 0.07786 0.06612 1.17427 0.81416 0.72380 0.63946 0.90871 0.88297 0.87734 0.14342 0.14405 0.12371 1.17426 0.81413 0.72088 0.65870 0.89710 0.88766 0.88491 0.13467 0.13507 0.16083 1.17434 0.81418 0.73078 0.63568 0.86707 0.89163 0.87010 0.12787 0.15066 0.13059 1.17434 0.81417 0.73085 0.63988 0.90106 0.88030 0.84367 0.17609 0.14618 0.08598 1.17432 0.81414 0.73748 0.61702 0.86094 0.86554 0.91866 0.05911 0.12858 0.16066 1.17467 0.81386 0.77238 0.51633 0.82594 0.91613 0.70864 0.01173 0.17062 0.08282 1.17450 0.81397 0.78553 0.24649 0.86338 0.86958 0.76525 0.09507 0.06120 0.16569 1.17443 0.81420 0.75117 0.60055 0.71340 0.97549 0.89700 0.06595 0.21919 0.09505 1.17443 0.81421 0.75038 0.59598 0.81819 0.88289 0.88533 0.14160 0.16028 0.09136 1.17426 0.81387 0.74000 0.51755 0.89466 0.88278 0.85552 0.01859 -0.16958 0.20763 1.17445 0.81381 0.77114 0.32672 0.80172 0.91787 0.80656 0.03345 -0.14202 0.16271 1.17437 0.81393 0.75288 0.56078 0.87598 0.97518 0.76633 0.08444 0.16814 0.18789 1.17419 0.81414 0.73515 0.53744 0.88358 0.92233 0.86751 0.14183 0.18828 0.27953 1.17436 0.81394 0.72562 0.76594 0.81021 0.87876 0.87950 0.10339 -0.00487 0.23742 1.17440 0.81396 0.76635 0.29770 0.86011 0.90137 0.80408 -0.05550 -0.35977 0.11717 1.17444 0.81411 0.74645 0.63023 0.94423 0.67636 0.95496 0.12673 0.04012 0.16643 1.17428 0.81416 0.72308 0.64510 0.87147 0.91302 0.88013 0.10893 0.17509 0.09082 1.17429 0.81430 0.72456 0.60772 0.88055 0.91911 0.85495 0.10055 0.18223 0.08703 1.17425 0.81436 0.72408 0.69468 0.87520 0.91480 0.91249 0.15233 0.21514 0.21460 0.51492 0.21838 0.51198 0.27947 0.51001 0.24279 0.51245 0.28588 0.51116 0.26694 0.51017 0.29378 0.51814 0.27152 0.51679 0.26344 0.51315 0.32278 0.50830 0.28460 0.51329 0.27238 0.51848 0.25152 0.48113 0.15263 0.51383 0.25570 0.51393 0.27383 0.51465 0.28000 0.51358 0.25651 0.50152 0.19551 0.51591 0.24076 0.51472 0.26562 0.51345 0.28201 0.51060 0.28164 0.51024 0.29230 0.51371 0.29005 0.51333 0.26916 0.49509 0.19559 0.48637 0.19021 0.51168 0.26838 0.51067 0.26634 0.51068 0.28210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Cl 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.074900 -0.280968 -0.258530 -0.308969 -0.341176 -0.069339 -0.437662 -0.685083 -0.053657 -0.431894 -0.468219 -0.392907 -0.392512 -0.336443 0.006874 0.159330 -0.306422 -0.314658 0.064730 0.333587 -0.359922 -0.543991 -0.384280 0.680131 -0.274068 -0.396078 -0.345296 -0.691929 0.266697 0.208551 0.247195 0.201667 0.221906 0.196046 0.210346 0.219766 0.164068 0.207101 0.214329 0.230002 0.366237 0.230473 0.212237 0.205352 0.229909 0.302970 0.243336 0.219660 0.204544 0.207760 0.197460 0.196247 0.217512 0.309316 0.323415 0.219940 0.222984 0.207223 0.00000 5.27413652e-01 3.46522211e+00 2.82492346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3406 8.8077 0.7180 8.9380 -146.3445 -170.5360 -177.0034 -22.1540 -0.4006 0.0642 18.2834 -5.9080 -12.3754 -22.1540 -0.4006 0.0642 210.6147 102.9023 181.9925 -3.7682 179.7418 -41.2908 23.8726 3.6483 48.2006 37.8743 -14660.0765 -3142.3552 -2567.1597 -282.1595 -382.9108 -37.6154 -508.9949 -163.5292 -488.2902 -3337.3202 -3367.4876 -914.7297 -305.0942 -37.9507 -1.8336 0 -1703.6408657 3.701E-9 1.585E-5 13.5932663,-4.392459,-9.2008073,-16.4709272,-0.2978579,0.047747 C01 [X(C20H30Cl1N3O4)] 0.5274137 3.4652221 0.2824923 @ -0.000001363 -0.000001190 0.000004433 -0.000022200 -0.000011746 0.000051716 0.000013625 0.000043604 0.000043600 0.000009884 0.000013058 -0.000001102 0.000021076 0.000006433 -0.000033876 0.000005229 -0.000033953 0.000007678 0.000034042 -0.000021490 0.000000168 -0.000001561 0.000005970 0.000001154 -0.000053072 -0.000011674 -0.000031584 -0.000012341 0.000004884 0.000007058 0.000057949 0.000033533 -0.000008706 -0.000004954 -0.000005200 0.000015463 -0.000034499 0.000033973 0.000021529 0.000007455 0.000027273 -0.000022221 -0.000014647 0.000003843 -0.000078662 0.000006499 -0.000016481 -0.000005074 0.000007723 -0.000010645 -0.000008535 -0.000011451 -0.000024036 -0.000010143 -0.000001807 0.000003656 0.000032331 -0.000021192 -0.000000750 0.000019909 -0.000019102 0.000010041 -0.000006898 0.000011941 0.000003650 0.000000414 0.000009324 -0.000002287 0.000009489 0.000000324 -0.000014608 0.000004417 -0.000001459 0.000021641 -0.000018340 -0.000016615 -0.000018421 0.000017532 -0.000012564 0.000027295 -0.000032650 0.000009443 0.000012121 0.000006057 0.000005543 0.000000102 0.000014902 -0.000001757 0.000002109 0.000004975 -0.000001280 -0.000002297 0.000003039 -0.000000684 0.000002329 0.000001803 -0.000003012 -0.000004777 0.000007582 -0.000004640 0.000002631 0.000000977 -0.000002327 0.000000786 0.000000359 0.000001638 -0.000006102 -0.000009022 0.000006374 -0.000024223 -0.000001406 -0.000002764 -0.000006892 0.000007697 0.000003403 -0.000015219 0.000000503 0.000008245 -0.000005972 -0.000000205 -0.000009442 0.000000577 0.000005379 -0.000000131 -0.000008757 -0.000006507 0.000000374 -0.000005308 0.000000824 0.000004411 -0.000006571 -0.000000994 0.000008954 -0.000001227 -0.000010255 0.000006323 -0.000001168 0.000008154 0.000002196 0.000003252 -0.000008627 -0.000011041 -0.000004436 0.000002120 0.000008331 -0.000004188 0.000014902 0.000002515 -0.000005233 -0.000007311 0.000009865 0.000001565 -0.000009648 0.000002371 0.000005881 -0.000005108 0.000001177 -0.000002225 0.000015565 -0.000000658 -0.000001731 0.000000424 0.000000734 -0.000001667 0.000002642 -0.000002632 0.000010366 -0.000005666 0.000002833 0.000002625 -0.000008315 -0.000000606 -0.000002721 -0.000003938 381.68469999999974 AuxInfo=1/0/N:28,27,26,10,11,12,13,25,17,18,21,22,14,9,19,23,24,20,15,16,1,8,7,6,4,5,2,3/E:(4,5)(6,7)(9,10)(27,28)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:58ClOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s2s3s14;s4s7;s2;s3s17;s16;s5s19;s19;s20;s1s21;s8s22s23;s5;s25;s26;s27;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s7;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s8;s8;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000065896 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H30ClN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.68469999999974 0 1 AuxInfo=1/0/N:28,27,26,10,11,12,13,25,17,18,21,22,14,9,19,23,24,20,15,16,1,8,7,6,4,5,2,3/E:(4,5)(6,7)(9,10)(27,28)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:58ClOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s2s3s14;s4s7;s2;s3s17;s16;s5s19;s19;s20;s1s21;s8s22s23;s5;s25;s26;s27;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s7;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s8;s8;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16746.inp" -scrdir="/scratch/" chk=000065896-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 000065896 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 35 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000309 0.000070 0.077891 0.022622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.855088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2821.4834704144 348 804 348 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C20H30ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.68469999999974 AuxInfo=1/0/N:28,27,26,10,11,12,13,25,17,18,21,22,14,9,19,23,24,20,15,16,1,8,7,6,4,5,2,3/E:(4,5)(6,7)(9,10)(27,28)/CRV:11.3,12.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:58ClOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s6s10;s6s11;s6;s2s3s14;s4s7;s2;s3s17;s16;s5s19;s19;s20;s1s21;s8s22s23;s5;s25;s26;s27;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s7;s17;s17;s18;s18;s21;s22;s25;s25;s26;s26;s27;s27;s8;s8;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2572081 0.0648436 0.0588914 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= 27028 NPrTT= 135098 LenC2= 21361 LenP2D= 63433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.80D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 311 312 313 313 314 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1703.13601213958 -1702.48020857124 0.655803568341 -1703.14744613806 -0.667237566818 -1703.57595209555 -0.428505957499 -1703.58626464873 -0.010312553173 -1703.63792731613 -0.051662667400 -1703.64021505072 -0.002287734588 -1703.64057311824 -0.000358067520 -1703.64069796170 -0.000124843460 -1703.64070844696 -0.000010485266 -1703.64074254365 -0.000034096687 -1703.64074472906 -0.000002185411 -1703.64073828286 0.000006446197 -1703.64075045001 -0.000012167147 -1703.64075124544 -0.000000795426 -1703.64075126205 -0.000000016610 -1703.64075126295 -0.000000000909 -1703.64075126291 0.000000000040 -1703.64075126297 -0.000000000060 -1703.64075126 19 1.696264729135e+03 -9.637526008254e+03 3.416137057442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386734 IEndB= 386734 NGot= 939524096 MDV= 939275455 LenX= 939275455 LenY= 939153910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523164 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= 670000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 5.35D+02 1.37D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 1.44D+02 2.56D+00. 174 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 4.86D-01 6.46D-02. 174 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 3.33D-04 2.44D-03. 98 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 4.38D-08 1.67D-05. 8 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 3.88D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 2.10D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 804 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.293 22.776 252.913 32.444 -21.982 204.668 548.690 38.743 451.142 81.309 -74.936 366.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12197.400S 2017-05-31T08:06:08.000+02:00 -100.70350 -18.80928 -18.77250 -18.76649 -18.70803 -14.02326 -13.99989 -13.98454 -9.98891 -9.98259 -9.98059 -9.97400 -9.97093 -9.95635 -9.95359 -9.95218 -9.92599 -9.91960 -9.91747 -9.91549 -9.91385 -9.91340 -9.91132 -9.90986 -9.90375 -9.89254 -9.89179 -9.87792 -9.18241 -7.00791 -6.99464 -6.99420 -0.98216 -0.98135 -0.92139 -0.89416 -0.86318 -0.84206 -0.81991 -0.79120 -0.76370 -0.73593 -0.72090 -0.70048 -0.68540 -0.68219 -0.67682 -0.65264 -0.63492 -0.59681 -0.58627 -0.57074 -0.56495 -0.55989 -0.55616 -0.53425 -0.52897 -0.51985 -0.50358 -0.49461 -0.48810 -0.46228 -0.46005 -0.44718 -0.44222 -0.43820 -0.43528 -0.42952 -0.41260 -0.40888 -0.40759 -0.40481 -0.40000 -0.39139 -0.38727 -0.38518 -0.37678 -0.37401 -0.36987 -0.36467 -0.35724 -0.35609 -0.35048 -0.34846 -0.33890 -0.33764 -0.33530 -0.32820 -0.31988 -0.31490 -0.31226 -0.30842 -0.30036 -0.29865 -0.29633 -0.29546 -0.29023 -0.28559 -0.27605 -0.27488 -0.27293 -0.27035 -0.25156 -0.22100 -0.21091 -0.20722 -0.19545 -0.18541 -0.18214 -0.15843 -0.05313 -0.03404 -0.01608 0.02933 0.03081 0.04251 0.04504 0.05528 0.05567 0.06526 0.08054 0.08294 0.09521 0.09808 0.09926 0.10379 0.10548 0.11205 0.11733 0.11828 0.12187 0.12540 0.12637 0.13081 0.13559 0.13866 0.14104 0.14306 0.14690 0.14836 0.15737 0.15781 0.15797 0.16560 0.16657 0.17387 0.17806 0.18036 0.18526 0.18631 0.18959 0.19331 0.19822 0.20096 0.20847 0.20963 0.21175 0.21342 0.21740 0.22277 0.22769 0.23315 0.23478 0.23859 0.24282 0.24518 0.24982 0.25513 0.25814 0.26388 0.27158 0.27715 0.27950 0.28405 0.28736 0.28873 0.29705 0.30530 0.31143 0.31350 0.31519 0.32081 0.32626 0.32774 0.32985 0.33502 0.33916 0.34460 0.34702 0.35223 0.35951 0.36223 0.36494 0.36650 0.37141 0.37321 0.37988 0.38208 0.39387 0.39621 0.39908 0.40647 0.40986 0.41502 0.41789 0.42277 0.42773 0.43313 0.44074 0.44554 0.45029 0.45432 0.46156 0.47019 0.48027 0.48334 0.48444 0.49475 0.49703 0.50599 0.51145 0.51598 0.52297 0.53336 0.54437 0.55152 0.56081 0.58225 0.59784 0.60467 0.61952 0.62512 0.63200 0.64707 0.65688 0.66420 0.67529 0.70155 0.70502 0.72190 0.73518 0.77074 0.78148 0.78448 0.79396 0.80347 0.81788 0.82839 0.84189 0.84378 0.85275 0.86115 0.86534 0.87486 0.88710 0.89331 0.90318 0.90835 0.92127 0.93023 0.93564 0.94357 0.94993 0.96126 0.97267 0.97893 0.99036 0.99422 1.00166 1.00982 1.01481 1.02041 1.04083 1.05003 1.05398 1.05945 1.06222 1.07572 1.08553 1.09147 1.09740 1.11048 1.11384 1.12402 1.13356 1.13952 1.14479 1.16311 1.16803 1.18589 1.19024 1.19211 1.19397 1.20702 1.21380 1.22430 1.24062 1.26448 1.26601 1.28041 1.30827 1.33032 1.34514 1.36937 1.39113 1.40465 1.41677 1.44787 1.45710 1.49663 1.51677 1.59866 1.67961 1.75591 1.79275 1.81247 5.87839 5.91538 5.92613 8.83244 22.27776 22.43678 22.47927 22.48484 22.50826 22.52181 22.56708 22.57321 22.59752 22.60423 22.61065 22.62357 22.63265 22.64932 22.65861 22.67917 22.69400 22.70401 22.70763 22.79361 31.48093 31.55128 31.56540 41.50937 41.55139 41.55375 41.60087 217.73581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Cl 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.074882 -0.281007 -0.258555 -0.308962 -0.341328 -0.069337 -0.437739 -0.685125 -0.053406 -0.431721 -0.467912 -0.393014 -0.392603 -0.336482 0.006981 0.159224 -0.306434 -0.314536 0.064699 0.333868 -0.359936 -0.544182 -0.384343 0.680222 -0.273904 -0.395944 -0.345207 -0.691882 0.266616 0.208465 0.247195 0.201582 0.221815 0.196026 0.210349 0.219776 0.164075 0.207079 0.214346 0.229972 0.366247 0.230468 0.212232 0.205298 0.229885 0.302964 0.243348 0.219617 0.204506 0.207712 0.197404 0.196224 0.217447 0.309314 0.323413 0.219914 0.222965 0.207189 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 Cl 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 C C -0.074882 -0.281007 -0.258555 -0.308962 -0.341328 -0.069337 -0.071491 -0.052398 0.213209 0.023940 -0.044515 0.013361 -0.008751 0.084943 0.236954 0.159224 0.136265 0.120647 0.064699 0.333868 -0.056971 -0.300834 -0.384343 0.680222 0.150220 0.009172 0.068464 -0.041814 0.00000 4.31417425e-01 3.04229242e+00 -1.70994121e+00 3.64293308e+02 2.27763552e+01 2.52912601e+02 3.24439573e+01 -2.19818257e+01 2.04667795e+02 -6.6465 -5.0779 -4.2372 -0.0011 -0.0006 0.0005 9.4344 15.2469 22.6947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8089 14.9156 22.6110 26.5325 38.6265 42.8782 44.9432 57.3061 60.0315 75.6905 82.0733 87.8345 111.7273 132.6909 139.4099 160.7593 171.9741 212.5167 218.0419 224.6974 233.9527 242.0638 247.4279 263.9955 266.5697 283.4105 299.2132 331.3178 338.1251 344.0627 353.1818 364.9722 390.2778 397.1147 413.5893 427.9507 446.0697 447.2862 481.8462 489.9887 512.2474 539.6657 592.2038 595.4300 610.2411 631.0584 661.6683 665.9519 668.3526 679.4804 699.0463 718.4606 745.5167 747.3535 759.4125 761.1686 800.5528 815.8791 826.7117 841.0616 842.4696 857.5299 875.7144 890.1723 903.7667 926.6790 930.8256 940.6992 964.4488 967.1788 967.6103 986.1346 997.2083 1005.6472 1009.9496 1032.9569 1034.1048 1047.6872 1055.5746 1073.9020 1087.7479 1101.3925 1102.6479 1114.4182 1118.6079 1123.4139 1137.4995 1138.4053 1151.5276 1159.0247 1170.3171 1188.2520 1194.4324 1195.9736 1217.2815 1235.7768 1241.5535 1243.7876 1251.6518 1262.7855 1284.2584 1289.2018 1294.3324 1304.5233 1306.8956 1309.2831 1317.1286 1324.8586 1331.8920 1333.6476 1344.5339 1348.6389 1360.5092 1362.8360 1363.5037 1376.9227 1388.1935 1390.8232 1392.8188 1426.8436 1445.7330 1447.5547 1451.4084 1457.7590 1466.4633 1468.4264 1472.9256 1473.3342 1476.1551 1476.9793 1478.2639 1486.0655 1497.4874 1514.6955 1548.5142 1586.7612 1617.1751 1640.9224 2790.2730 2842.4051 2892.0811 2956.4073 2972.2414 2975.0542 2980.0111 2980.4274 2990.3669 2991.0915 3000.6193 3010.2170 3016.9962 3017.3055 3023.8121 3025.3904 3030.9156 3043.4327 3045.9602 3059.5264 3070.5072 3075.7863 3076.4355 3092.4478 3101.3300 3156.4152 3158.8532 3460.7833 3548.9759 3698.3344 5.1535 5.0174 3.6952 4.8288 4.6216 4.6662 3.5359 4.8667 1.9347 4.4752 4.0985 4.6179 4.1068 4.2198 4.5829 5.6172 4.4825 3.6760 1.4203 3.4073 3.1252 2.9549 2.5484 2.6305 2.5767 4.4411 5.0187 2.9052 3.1929 3.6278 2.2438 5.1507 1.6705 1.9831 3.1652 3.2012 2.5254 2.9275 3.2775 1.2479 3.3611 3.5058 4.6467 5.1898 2.3347 5.3179 3.9580 1.3450 6.1318 2.5553 2.6799 2.3307 2.0644 2.8307 3.5888 3.5676 1.7182 3.0977 2.2919 2.1155 1.7114 2.3571 3.4419 4.9505 2.4646 2.6435 2.3621 1.3637 2.4245 1.3290 2.2674 3.0115 2.5391 2.8119 1.7058 3.1771 2.7481 1.9100 1.9521 2.1377 2.2453 3.1880 1.5595 2.1643 2.6852 2.0304 1.9109 2.4103 2.4444 1.1502 2.0841 1.1584 1.3773 1.2670 1.2704 1.9759 1.2348 1.2888 1.3593 1.3843 1.6947 1.1157 1.4042 1.7424 1.2821 1.3536 2.3260 1.2448 1.3632 1.4003 1.4891 1.4114 1.4419 1.4005 1.5822 1.4258 1.2198 3.4710 1.4655 5.0264 1.0911 1.0936 1.0856 1.0875 1.1000 1.0900 1.0969 1.0741 1.0695 1.1010 1.1120 1.0859 2.2577 2.9811 6.5057 6.0944 1.8137 2.3224 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