Gaussian 09 GINC-KIMIK2133 CBGUSER 000052825 EM64L-G09RevD.01 18-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 357.24940319999973 0 1 AuxInfo=1/0/N:22,18,16,15,20,19,24,25,26,27,7,8,14,10,11,9,23,28,12,21,17,13,6,1,5,4,3,2/E:(7,8)(9,10)(11,12)(14,15)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s3s13;s15;s17s18;s16;s4s20;s3;s21;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s18;s19;s20;s20;s22;s22;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10064.inp" -scrdir="/scratch/" chk=000052825.chk nprocshared=8 mem=31GB #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 000052825 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 19 16 16 16 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 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 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 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 (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 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 9 13 17 22 21 10 11 14 7 8 9 12 10 29 30 11 31 32 33 34 35 36 37 38 13 15 17 16 39 40 18 41 20 42 43 19 19 44 45 21 46 47 23 48 49 50 24 25 26 51 27 52 28 53 28 54 1.3393 1.4486 1.3714 1.3562 1.4291 1.2288 1.4686 1.4687 1.4628 1.5416 1.5351 1.5491 1.4953 1.533 1.098 1.0994 1.5305 1.0986 1.0974 1.0985 1.0943 1.0936 1.097 1.0976 1.097 1.3892 1.3856 1.3819 1.5299 1.0975 1.0973 1.3977 1.0846 1.5312 1.0948 1.0988 1.3952 1.404 1.0867 1.0871 1.5221 1.0953 1.0963 1.4909 1.0946 1.0933 1.0945 1.3769 1.3769 1.3949 1.0851 1.3949 1.0857 1.3949 1.086 1.3947 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 10 10 11 7 7 7 8 8 9 6 6 6 10 10 29 6 6 6 11 11 31 2 2 2 6 6 33 5 5 5 7 7 35 5 5 5 8 8 37 6 6 13 2 2 12 5 5 5 16 16 39 12 12 18 14 14 14 20 20 42 3 3 13 15 15 19 17 17 18 16 16 16 21 21 46 4 4 20 3 3 3 48 48 49 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 1 1 26 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 22 11 14 14 8 9 12 9 12 12 10 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 13 15 15 12 17 17 16 39 40 39 40 40 18 41 41 20 42 43 42 43 43 13 19 19 19 44 44 18 45 45 21 46 47 46 47 47 20 23 23 48 49 50 49 50 50 24 25 25 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27 103.436 117.2462 111.2798 110.488 110.5017 109.5835 112.0963 110.5969 112.0639 114.3818 97.7326 112.4769 110.8776 109.5509 109.1479 108.5239 106.0333 111.8777 110.0161 110.833 108.5248 109.5027 105.8851 108.8836 106.9246 108.3377 111.9647 113.1083 107.3826 111.4788 111.9024 111.0291 104.8593 110.1827 107.1371 110.7791 111.1098 109.6921 110.1133 107.8801 107.144 109.4177 130.2424 120.2858 113.5434 124.1992 122.2478 110.2315 111.442 109.9103 109.4876 108.504 107.1741 118.4731 121.3447 120.1778 112.2882 113.4233 107.0436 111.2497 108.0837 104.1951 121.5372 120.6683 117.794 120.6658 119.7357 119.5961 120.5273 120.2018 119.27 113.3929 109.0269 109.8732 108.2637 107.6106 108.5561 122.2801 119.0868 118.626 110.4252 108.2314 110.4925 108.742 110.1526 108.7385 118.6691 118.7045 122.6263 118.6881 122.7884 118.5153 118.6872 122.0761 119.2358 119.9965 120.0417 119.9614 120.0019 120.0243 119.9737 120.0097 119.9904 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 22 22 17 17 17 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 7 7 8 8 9 9 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 15 15 6 6 13 13 2 2 12 12 5 5 5 39 39 39 40 40 40 12 12 41 41 14 14 14 42 42 42 43 43 43 3 3 13 13 15 15 44 44 16 16 46 46 47 47 4 4 20 20 21 21 25 25 21 21 24 24 23 23 51 51 23 23 52 52 24 24 53 53 25 25 54 54 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 9 13 13 17 17 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 6 33 34 12 17 13 19 48 49 50 7 35 36 7 35 36 8 37 38 8 37 38 16 39 40 16 39 40 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 33 34 2 33 34 2 33 34 13 15 13 15 13 15 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 2 17 2 17 18 41 18 41 3 19 3 19 20 42 43 20 42 43 20 42 43 19 44 19 44 21 46 47 21 46 47 21 46 47 18 45 18 45 17 45 17 45 4 23 4 23 4 23 24 25 24 25 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1 26 25.5784 -95.5725 148.9702 -14.8391 166.2668 -89.9972 90.2781 -61.2645 179.8115 60.8525 -58.5208 -175.6001 64.7429 178.3335 61.2542 -58.4028 60.1183 -62.6164 179.1038 -176.7438 60.5214 -57.7584 -60.7904 60.9938 179.6564 175.613 -62.6028 56.0598 -49.9695 -172.4984 70.8131 75.1119 -47.417 -164.1054 -176.9671 60.504 -56.1844 51.5542 -69.1537 174.0831 -73.5459 165.7462 48.983 176.3878 55.68 -61.0832 90.4803 -151.5044 -30.0158 -145.8166 -27.8013 93.6873 -25.5144 92.501 -146.0105 -100.8428 76.4332 134.8616 -47.8624 16.3231 -166.401 53.9356 175.2097 -69.8089 177.4341 -61.2917 53.6897 -67.4351 53.8391 168.8205 -57.2306 66.0808 -177.3042 64.3403 -172.3483 -55.7333 179.4854 -57.2032 59.4118 -1.9225 176.996 -179.5147 -0.5963 -177.1504 2.0893 -0.1258 179.1139 -0.0318 179.7006 -178.833 0.8994 -59.88 67.3091 -178.3394 177.1846 -55.6263 58.7252 60.5226 -172.2883 -57.9368 0.5082 179.9372 -178.7407 0.6883 -176.7801 62.5313 -56.3237 54.8779 -65.8107 175.3344 -58.9359 -179.6245 61.5206 179.2353 -0.4088 -0.4995 179.8564 -0.1939 179.4534 -179.6237 0.0237 28.7358 -152.2407 149.8547 -31.1219 -92.9937 86.0298 149.0504 -31.0257 -30.0049 149.919 179.9189 -1.1347 -0.0019 178.9446 -179.9228 -0.2762 -0.0021 179.6446 0.0058 179.7933 -178.9862 0.8012 0.0021 179.9035 -179.6548 0.2466 -179.9421 -0.0058 0.2702 -179.7934 179.9381 0.0017 0.0368 -179.8996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123922 LenC2= 18825 LenP2D= 57139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.33D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00117 0.00244 0.00319 0.00400 0.00581 0.00593 0.00732 0.00885 0.01013 0.01248 0.01576 0.01771 0.01882 0.01907 0.02072 0.02100 0.02137 0.02153 0.02157 0.02160 0.02161 0.02194 0.02207 0.02227 0.02227 0.02257 0.02289 0.02319 0.02361 0.02622 0.03077 0.03381 0.03594 0.03962 0.04024 0.04267 0.04447 0.04622 0.04807 0.04827 0.05009 0.05193 0.05262 0.05441 0.05496 0.05585 0.05877 0.05965 0.07132 0.07857 0.08194 0.08232 0.08336 0.09078 0.09210 0.09356 0.09529 0.09603 0.10005 0.10457 0.10730 0.10785 0.11483 0.11997 0.12285 0.12475 0.12787 0.13022 0.14905 0.15417 0.15847 0.15932 0.15999 0.16001 0.16001 0.16005 0.16051 0.16072 0.16123 0.16494 0.18629 0.19880 0.21465 0.21932 0.22018 0.22107 0.22463 0.23252 0.23839 0.24356 0.24520 0.24887 0.25000 0.25007 0.25222 0.25458 0.26788 0.27400 0.27966 0.28029 0.28516 0.29315 0.29442 0.30072 0.31232 0.31513 0.31839 0.33686 0.33763 0.33829 0.33847 0.33883 0.33903 0.33919 0.33958 0.33976 0.34005 0.34028 0.34046 0.34134 0.34264 0.34299 0.34323 0.34378 0.34447 0.34492 0.34727 0.35138 0.35143 0.35218 0.35277 0.35324 0.35417 0.35481 0.35642 0.35875 0.36523 0.39177 0.40492 0.41523 0.42670 0.42852 0.43874 0.45069 0.45613 0.46403 0.46674 0.47392 0.47939 0.48654 0.49542 0.49960 0.52279 0.56826 0.90564 RFO step: Lambda=-1.22391760D-08. 1 2 0.00079679 0.00000035 0.00000017 0.00000003 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 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 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 2.65807 2.83763 2.68262 2.64775 2.78619 2.39638 2.80610 2.80475 2.81054 2.94893 2.92993 2.95579 2.89740 2.91293 2.09135 2.09011 2.91298 2.09111 2.09168 2.09349 2.08129 2.08606 2.12288 2.12310 2.09016 2.66839 2.65608 2.67650 2.91674 2.11672 2.09447 2.68018 2.07008 2.90749 2.08714 2.09107 2.68418 2.66643 2.06930 2.06848 2.88480 2.10034 2.09644 2.84503 2.09005 2.07985 2.08257 2.68664 2.68837 2.66494 2.06780 2.65882 2.06863 2.65723 2.06661 2.66020 2.06668 1.84590 2.07699 1.93160 1.97149 1.95585 1.89083 1.94957 1.92356 1.95957 1.97847 1.76058 1.96377 1.91420 1.89322 1.91503 1.90069 1.87462 1.95619 1.90014 1.92096 1.88957 1.91878 1.87609 1.87096 1.87238 1.85395 1.94441 1.99757 1.91753 1.94322 1.90415 1.92978 1.90278 1.92038 1.86147 1.93760 1.94142 1.89196 1.91379 1.91234 1.86505 1.90819 2.26279 2.10928 1.96406 2.19438 2.12441 1.97614 1.94352 1.87001 1.90270 1.90401 1.86354 2.06408 2.11328 2.10582 1.95280 1.94267 1.89622 1.90697 1.92275 1.83909 2.22132 2.01998 2.04114 2.10572 2.09656 2.08089 2.12169 2.04668 2.11481 1.98410 1.88910 1.92721 1.91084 1.90701 1.83992 2.11574 2.09439 2.07299 1.93325 1.82521 1.94523 1.92059 1.90663 1.93200 2.14116 2.06407 2.07794 2.10825 2.10188 2.07304 2.11253 2.05861 2.11205 2.06138 2.12818 2.09362 2.05878 2.12934 2.09506 2.06708 2.06862 2.14748 0.34496 -1.74529 2.48779 -0.19582 2.97296 -0.38437 2.80029 -1.02983 -3.09822 1.09687 -1.02496 -3.12580 1.11548 3.04913 0.94830 -1.09361 1.04297 -1.09329 -3.13892 -3.02247 1.12446 -0.92118 -1.21453 0.93683 2.96867 2.87253 -1.25930 0.77254 -0.89902 -3.03575 1.20490 1.26822 -0.86851 -2.91105 -3.07281 1.07365 -0.96889 0.91515 -1.17473 3.05630 -1.24609 2.94721 0.89505 3.05591 0.96603 -1.08613 1.69294 -2.54672 -0.35813 -2.46211 -0.41859 1.77000 -0.35034 1.69318 -2.40142 -1.82340 1.23504 2.33725 -0.88749 0.23892 -2.98583 0.97151 3.07314 -1.17434 3.10777 -1.07378 0.96193 -1.12810 0.97353 3.00924 -1.00905 1.14316 -3.09822 1.08700 -3.04398 -1.00217 3.13176 -0.99921 1.04259 -0.03699 3.07865 -3.10402 0.01162 -3.05857 0.08104 -0.00840 3.13121 0.00644 3.10450 -3.10563 -0.00756 -0.99336 1.14582 -3.11998 3.11613 -1.02787 0.98951 1.08718 -3.05682 -1.03944 0.00174 -3.13452 -3.13787 0.00905 2.94521 0.81822 -1.18757 0.78582 -1.34117 2.93622 -1.22666 2.92953 0.92374 3.10397 -0.04031 0.00083 3.13973 0.00201 -3.13679 3.13832 -0.00048 -0.09973 3.05396 2.01515 -1.11434 -2.26114 0.89256 -3.08292 0.05133 0.04672 -3.10221 3.13450 -0.00067 0.00030 -3.13486 -3.13763 0.00231 -0.00310 3.13684 0.00256 -3.13850 3.13783 -0.00322 0.00287 -3.13983 -3.13701 0.00346 3.13938 -0.00283 -0.00274 3.13824 3.14112 0.00014 0.00062 -3.14036 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00002 0.00002 -0.00006 -0.00008 -0.00008 0.00007 0.00004 0.00004 -0.00008 -0.00012 -0.00011 -0.00003 -0.00007 -0.00006 -0.00001 -0.00005 -0.00004 0.00086 0.00092 0.00083 0.00080 0.00086 0.00078 0.00072 0.00079 0.00070 -0.00054 -0.00035 -0.00057 -0.00037 -0.00047 -0.00028 0.00005 0.00007 0.00008 0.00006 0.00009 0.00009 0.00005 0.00008 0.00008 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00005 0.00003 0.00002 0.00005 0.00014 -0.00012 -0.00003 -0.00023 -0.00022 -0.00001 -0.00001 0.00000 0.00016 -0.00010 0.00006 -0.00003 0.00003 -0.00005 -0.00005 0.00001 -0.00007 -0.00004 0.00002 -0.00006 0.00003 0.00001 0.00003 0.00001 -0.00068 -0.00080 -0.00081 -0.00074 -0.00086 -0.00087 -0.00073 -0.00085 -0.00085 0.00011 0.00011 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00018 0.00012 0.00026 0.00020 0.00019 0.00013 0.00004 0.00003 0.00010 0.00009 -0.00004 -0.00008 -0.00003 -0.00007 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00005 0.00006 0.00000 0.00002 0.00003 0.00005 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00005 2.65812 2.83763 2.68256 2.64780 2.78620 2.39637 2.80608 2.80470 2.81046 2.94894 2.92997 2.95583 2.89735 2.91293 2.09135 2.09011 2.91300 2.09111 2.09168 2.09347 2.08131 2.08606 2.12287 2.12310 2.09016 2.66838 2.65609 2.67653 2.91679 2.11672 2.09446 2.68015 2.07008 2.90747 2.08715 2.09107 2.68415 2.66644 2.06930 2.06847 2.88479 2.10033 2.09646 2.84507 2.09003 2.07986 2.08256 2.68662 2.68836 2.66496 2.06780 2.65882 2.06863 2.65721 2.06660 2.66020 2.06668 1.84599 2.07709 1.93158 1.97155 1.95592 1.89083 1.94957 1.92364 1.95949 1.97841 1.76065 1.96378 1.91420 1.89323 1.91505 1.90066 1.87461 1.95619 1.90016 1.92093 1.88960 1.91877 1.87609 1.87104 1.87236 1.85397 1.94449 1.99749 1.91747 1.94318 1.90418 1.92978 1.90280 1.92037 1.86147 1.93758 1.94142 1.89199 1.91379 1.91233 1.86505 1.90825 2.26274 2.10928 1.96408 2.19439 2.12438 1.97614 1.94355 1.87002 1.90267 1.90399 1.86355 2.06409 2.11327 2.10582 1.95283 1.94269 1.89614 1.90699 1.92279 1.83905 2.22140 2.01988 2.04116 2.10572 2.09656 2.08089 2.12169 2.04670 2.11479 1.98414 1.88909 1.92727 1.91092 1.90686 1.83991 2.11577 2.09438 2.07297 1.93326 1.82518 1.94523 1.92058 1.90668 1.93197 2.14114 2.06405 2.07797 2.10823 2.10189 2.07305 2.11251 2.05862 2.11205 2.06137 2.12818 2.09364 2.05877 2.12936 2.09505 2.06708 2.06860 2.14751 0.34424 -1.74614 2.48702 -0.19540 2.97329 -0.38279 2.80172 -1.03054 -3.09892 1.09623 -1.02510 -3.12594 1.11531 3.04887 0.94802 -1.09392 1.04308 -1.09317 -3.13881 -3.02223 1.12471 -0.92093 -1.21438 0.93697 2.96883 2.87259 -1.25925 0.77262 -0.89897 -3.03573 1.20492 1.26816 -0.86860 -2.91114 -3.07274 1.07369 -0.96885 0.91507 -1.17485 3.05619 -1.24612 2.94715 0.89500 3.05589 0.96598 -1.08617 1.69379 -2.54580 -0.35730 -2.46131 -0.41773 1.77077 -0.34962 1.69397 -2.40072 -1.82394 1.23469 2.33668 -0.88786 0.23844 -2.98610 0.97155 3.07322 -1.17426 3.10783 -1.07369 0.96202 -1.12805 0.97361 3.00932 -1.00904 1.14315 -3.09823 1.08704 -3.04395 -1.00215 3.13181 -0.99918 1.04261 -0.03695 3.07879 -3.10415 0.01159 -3.05880 0.08081 -0.00841 3.13120 0.00644 3.10466 -3.10573 -0.00751 -0.99339 1.14585 -3.12003 3.11608 -1.02786 0.98944 1.08714 -3.05680 -1.03949 0.00177 -3.13451 -3.13785 0.00906 2.94453 0.81742 -1.18838 0.78508 -1.34203 2.93535 -1.22739 2.92868 0.92288 3.10408 -0.04020 0.00079 3.13970 0.00201 -3.13679 3.13833 -0.00047 -0.09955 3.05408 2.01541 -1.11414 -2.26094 0.89269 -3.08288 0.05137 0.04682 -3.10212 3.13446 -0.00075 0.00027 -3.13494 -3.13759 0.00232 -0.00308 3.13683 0.00256 -3.13848 3.13788 -0.00317 0.00288 -3.13981 -3.13698 0.00352 3.13936 -0.00280 -0.00277 3.13825 3.14113 0.00011 0.00061 -3.14041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000004 0.003321 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.943487e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 9 13 17 22 21 10 11 14 7 8 9 12 10 29 30 11 31 32 33 34 35 36 37 38 13 15 17 16 39 40 18 41 20 42 43 19 19 44 45 21 46 47 23 48 49 50 24 25 26 51 27 52 28 53 28 54 1.4066 1.5016 1.4196 1.4011 1.4744 1.2681 1.4849 1.4842 1.4873 1.5605 1.5505 1.5641 1.5332 1.5415 1.1067 1.106 1.5415 1.1066 1.1069 1.1078 1.1014 1.1039 1.1234 1.1235 1.1061 1.4121 1.4055 1.4163 1.5435 1.1201 1.1083 1.4183 1.0954 1.5386 1.1045 1.1065 1.4204 1.411 1.095 1.0946 1.5266 1.1114 1.1094 1.5055 1.106 1.1006 1.102 1.4217 1.4226 1.4102 1.0942 1.407 1.0947 1.4061 1.0936 1.4077 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 17 10 10 11 7 7 7 8 8 9 6 6 6 10 10 29 6 6 6 11 11 31 2 2 2 6 6 33 5 5 5 7 7 35 5 5 5 8 8 37 6 6 13 2 2 12 5 5 5 16 16 39 12 12 18 14 14 14 20 20 42 3 3 13 15 15 19 17 17 18 16 16 16 21 21 46 4 4 20 3 3 3 48 48 49 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 1 1 26 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 22 11 14 14 8 9 12 9 12 12 10 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 13 15 15 12 17 17 16 39 40 39 40 40 18 41 41 20 42 43 42 43 43 13 19 19 19 44 44 18 45 45 21 46 47 46 47 47 20 23 23 48 49 50 49 50 50 24 25 25 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27 105.7623 119.0027 110.6726 112.9578 112.0618 108.3365 111.7019 110.2119 112.2753 113.3581 100.8739 112.516 109.6756 108.4737 109.7233 108.9016 107.4077 112.0814 108.8701 110.0626 108.2646 109.9379 107.492 107.1983 107.2796 106.2236 111.4065 114.4523 109.8664 111.338 109.0997 110.5682 109.0215 110.0297 106.6541 111.0165 111.2351 108.4011 109.6521 109.5692 106.8595 109.3315 129.6482 120.8526 112.5325 125.7288 121.72 113.2245 111.3554 107.1439 109.0166 109.0915 106.773 118.2629 121.0821 120.6549 111.8874 111.3068 108.6452 109.2614 110.1653 105.3719 127.2721 115.7365 116.9486 120.6491 120.1238 119.2265 121.5641 117.2659 121.1698 113.6807 108.2372 110.4211 109.483 109.2635 105.4199 121.2233 119.9996 118.7735 110.7669 104.5768 111.4536 110.0417 109.2419 110.6953 122.6792 118.2623 119.0573 120.7937 120.4287 118.7766 121.0389 117.9497 121.0114 118.1086 121.9356 119.9559 117.9594 122.0023 120.0383 118.4352 118.523 123.0418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 22 22 17 17 17 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 7 7 8 8 9 9 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 15 15 6 6 13 13 2 2 12 12 5 5 5 39 39 39 40 40 40 12 12 41 41 14 14 14 42 42 42 43 43 43 3 3 13 13 15 15 44 44 16 16 46 46 47 47 4 4 20 20 21 21 25 25 21 21 24 24 23 23 51 51 23 23 52 52 24 24 53 53 25 25 54 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 9 13 13 17 17 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 6 33 34 12 17 13 19 48 49 50 7 35 36 7 35 36 8 37 38 8 37 38 16 39 40 16 39 40 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 33 34 2 33 34 2 33 34 13 15 13 15 13 15 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 2 17 2 17 18 41 18 41 3 19 3 19 20 42 43 20 42 43 20 42 43 19 44 19 44 21 46 47 21 46 47 21 46 47 18 45 18 45 17 45 17 45 4 23 4 23 4 23 24 25 24 25 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1 19.7647 -99.998 142.5397 -11.2198 170.3381 -22.023 160.4451 -59.0048 -177.5151 62.8462 -58.7262 -179.095 63.9124 174.7024 54.3335 -62.6591 59.7579 -62.6409 -179.8469 -173.1747 64.4265 -52.7795 -69.5873 53.6765 170.092 164.5839 -72.1523 44.2632 -51.5099 -173.9356 69.0355 72.6635 -49.7622 -166.7911 -176.0589 61.5154 -55.5136 52.4343 -67.3069 175.1129 -71.3959 168.863 51.2827 175.0906 55.3494 -62.2308 96.9982 -145.9164 -20.5196 -141.0687 -23.9833 101.4135 -20.0732 97.0122 -137.591 -104.4731 70.7626 133.9147 -50.8496 13.6891 -171.0752 55.6633 176.0782 -67.2844 178.0621 -61.5229 55.1144 -64.6355 55.7794 172.4167 -57.8141 65.4984 -177.5146 62.2805 -174.407 -57.4201 179.4367 -57.2508 59.7361 -2.1195 176.3938 -177.8474 0.6658 -175.2432 4.643 -0.4811 179.4051 0.369 177.8749 -177.9393 -0.4334 -56.9155 65.6508 -178.7616 178.5411 -58.8926 56.695 62.2908 -175.143 -59.5554 0.0997 -179.5946 -179.787 0.5187 168.7483 46.8804 -68.043 45.0243 -76.8436 168.233 -70.2826 167.8496 52.9261 177.8445 -2.3096 0.0476 179.8935 0.1153 -179.7246 179.8123 -0.0276 -5.7143 174.979 115.4597 -63.847 -129.5536 51.1397 -176.6383 2.9411 2.677 -177.7435 179.5936 -0.0382 0.0174 -179.6144 -179.7727 0.1324 -0.1777 179.7275 0.1467 -179.8225 179.7844 -0.1848 0.1646 -179.8993 -179.7376 0.1985 179.873 -0.1621 -0.1572 179.8077 179.9726 0.0078 0.0352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:22,18,16,15,20,19,24,25,26,27,7,8,14,10,11,9,23,28,12,21,17,13,6,1,5,4,3,2/E:(7,8)(9,10)(11,12)(14,15)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s3s13;s15;s17s18;s16;s4s20;s3;s21;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s18;s19;s20;s20;s22;s22;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3062406 0.0596349 0.0532213 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= 312 312 312 313 313 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123922 LenC2= 18523 LenP2D= 56063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.88D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 305 305 305 305 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1270.16674987174 -1270.32520516580 -0.158455294060 -1270.50723877426 -0.182033608455 -1267.51667926608 2.990559508172 -1270.28350087908 -2.766821612995 -1270.60137325526 -0.317872376177 -1270.61585641655 -0.014483161295 -1270.61669491342 -0.000838496874 -1270.61699986302 -0.000304949593 -1270.61700803409 -0.000008171076 -1270.61684541963 0.000162614459 -1270.61684490930 0.000000510335 -1270.61684656070 -0.000001651396 -1270.61684684540 -0.000000284704 -1270.61684688702 -0.000000041622 -1270.61684688944 -0.000000002415 -1270.61684688977 -0.000000000333 -1270.61684688981 -0.000000000043 -1270.61684688977 0.000000000038 -1270.61684689 19 1.266390411403e+03 -7.955950091106e+03 2.923799611891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673111. IVT= 353978 IEndB= 353978 NGot= 4160749568 MDV= 2632539310 LenX= 2632539310 LenY= 2632428645 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35745511e-01 -4.72913602e-01 -1.32552395e+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 9 8 8 8 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 1 1 1 1 1 0.015925867 0.045404211 -0.004173668 -0.011439995 -0.008740375 0.018611680 -0.014122546 0.007178784 0.039247423 0.023186019 -0.038423121 0.031643786 0.000334199 0.001867026 -0.004218713 -0.002680003 -0.006508879 -0.001020855 0.002213826 -0.000987295 -0.000371440 0.000252256 -0.000489591 -0.001587639 0.015807342 -0.032932540 0.000804281 -0.005198050 0.017343898 -0.001496914 -0.000700377 0.012192672 -0.006477144 0.005926458 0.006371091 -0.008812326 -0.000906578 0.009927248 -0.000299461 0.012811333 0.009699856 0.004505655 0.007738688 0.003283791 -0.005487301 0.015243855 -0.015875174 -0.006069672 0.003375714 0.009486799 -0.012217402 -0.002575612 0.011540647 -0.002863419 0.002775440 0.012787439 -0.008745354 -0.003672668 0.006095388 0.010892375 -0.015186542 0.019983088 -0.020620696 -0.010814584 -0.006385374 -0.003601210 -0.021572795 -0.039978305 -0.000107308 -0.001510748 0.021387595 -0.017901290 0.015623876 0.015704186 0.016127888 -0.002375950 0.010021108 -0.016715699 0.009461942 0.006947619 0.014251385 -0.014515147 -0.040263692 0.003169847 -0.004078967 0.000696566 0.004854869 0.001632554 0.003207899 -0.004088250 0.004206672 0.004304011 -0.000458148 -0.006395739 -0.001578990 -0.001844956 -0.001355461 -0.002813209 -0.007994773 0.000695517 -0.002461504 0.005828983 0.008039105 -0.002893592 0.000848142 -0.006637501 -0.011693283 0.008010535 -0.008293840 -0.011615587 0.005909332 0.004870022 -0.003445512 -0.003763936 -0.006031895 -0.011587443 0.006838510 0.000066987 -0.000655292 -0.006976014 0.005983499 -0.000097854 -0.004854101 -0.003201015 0.002967135 0.004174149 0.004671319 -0.004353396 0.001374346 0.000235559 0.005187459 -0.002999794 -0.005290788 0.002572762 0.002691333 -0.004415013 0.003648501 -0.006084390 -0.000951953 -0.001343073 -0.008928860 -0.004308241 0.003512431 -0.008669442 -0.001709905 0.000865352 0.005364342 -0.000407883 -0.008412750 -0.004582360 -0.003820899 -0.003690067 -0.002368722 -0.000268793 -0.006256692 0.002105749 0.000146213 0.004900541 -0.004665709 0.003215228 0.004397491 0.003812355 0.045404211 0.011357183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1270.65555169965 -1270.65558413401 -0.000032434359 -1270.65558400493 0.000000129077 -1270.65558432983 -0.000000324902 -1270.65558441817 -0.000000088338 -1270.65558442916 -0.000000010992 -1270.65558443010 -0.000000000941 -1270.65558443023 -0.000000000131 -1270.65558443018 0.000000000051 -1270.65558443 9 1.264377233025e+03 -7.858289348586e+03 2.876319187483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673111. IVT= 353978 IEndB= 353978 NGot= 4160749568 MDV= 2632539310 LenX= 2632539310 LenY= 2632428645 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-10.008065 -9.993064 -9.961708 -9.955420 -9.954006 -9.937056 -9.935964 -9.933973 -9.932662 -9.932190 -9.930942 -9.929823 -9.928504 -9.926395 -9.925110 -9.910029 -9.906665 -9.904297 -9.901314 -9.900907 -9.900573 -9.899343 -9.898433 -1.115409 -0.971077 -0.953053 -0.951353 -0.851536 -0.805852 -0.777048 -0.752801 -0.725416 -0.706050 -0.705531 -0.690893 -0.680449 -0.672329 -0.656227 -0.626815 -0.617099 -0.586435 -0.581606 -0.575275 -0.568044 -0.546648 -0.536074 -0.526340 -0.505674 -0.492566 -0.487568 -0.462519 -0.452670 -0.445925 -0.441103 -0.436649 -0.433775 -0.428744 -0.425022 -0.419065 -0.413703 -0.411858 -0.404120 -0.403299 -0.401068 -0.396576 -0.388243 -0.383714 -0.374406 -0.369937 -0.363993 -0.360013 -0.357630 -0.349885 -0.346197 -0.344734 -0.341807 -0.336530 -0.328587 -0.318708 -0.316660 -0.313998 -0.312713 -0.309041 -0.305172 -0.300211 -0.290445 -0.284855 -0.283182 -0.279903 -0.265724 -0.257378 -0.254163 -0.238146 -0.207162 -0.198856 -0.176243 -0.176015 -0.100107 -0.063211 -0.031391 -0.019755 -0.013889 0.028345 0.037960 0.052112 0.065169 0.073821 0.083095 0.088563 0.090219 0.091245 0.097464 0.098589 0.101958 0.108112 0.110844 0.118047 0.120308 0.122727 0.127257 0.132958 0.135139 0.138538 0.141578 0.144525 0.147872 0.151032 0.152482 0.158765 0.161872 0.163133 0.172878 0.176727 0.177339 0.185972 0.186771 0.190089 0.193311 0.194424 0.199071 0.199631 0.203658 0.207542 0.211969 0.215923 0.225578 0.227526 0.234059 0.237943 0.243090 0.245413 0.251120 0.254248 0.257502 0.260941 0.274483 0.277282 0.285277 0.288304 0.289531 0.292161 0.297184 0.304814 0.306209 0.306795 0.309639 0.312784 0.317458 0.323640 0.327357 0.332553 0.336103 0.339790 0.344010 0.352133 0.353718 0.357139 0.365772 0.368030 0.369816 0.373540 0.378259 0.381291 0.385625 0.388412 0.391377 0.399217 0.400756 0.404091 0.410520 0.416676 0.418203 0.425951 0.429095 0.432188 0.439471 0.448021 0.453365 0.461093 0.471080 0.472744 0.476903 0.481619 0.485635 0.492206 0.503052 0.508787 0.512662 0.517254 0.524268 0.541525 0.551464 0.558389 0.567406 0.580587 0.590139 0.597383 0.609895 0.615800 0.619358 0.625456 0.634095 0.649674 0.650423 0.652862 0.693029 0.697891 0.724340 0.738944 0.758089 0.767298 0.779225 0.794439 0.798216 0.811518 0.814873 0.841964 0.847864 0.865358 0.874581 0.875764 0.878412 0.885792 0.896843 0.903887 0.909297 0.918795 0.933401 0.940182 0.944760 0.948107 0.954825 0.956787 0.960764 0.979074 0.987646 0.997068 1.000911 1.023289 1.034111 1.038608 1.048230 1.059552 1.069329 1.070784 1.085793 1.094727 1.100735 1.115793 1.121334 1.133562 1.144024 1.150215 1.166584 1.167406 1.174050 1.187043 1.194133 1.207308 1.209346 1.234261 1.241052 1.252580 1.271659 1.288852 1.302656 1.308773 1.363236 1.384988 1.424715 1.439486 1.457356 1.484645 1.505629 1.597707 1.663625 1.772447 1.817382 1.915074 22.276616 22.324542 22.461789 22.511168 22.525373 22.543138 22.545174 22.554999 22.572253 22.578588 22.589832 22.603909 22.627222 22.654971 22.669790 22.674702 22.678415 22.680315 22.692146 22.702790 22.730232 22.754876 22.798159 31.543932 41.539994 41.563628 41.570403 52.976404 37.167847 29.116579 29.116830 29.117157 22.049036 15.957605 15.955871 15.955950 15.953213 15.957579 15.954506 15.958397 15.954211 15.953506 15.954260 15.957715 15.954584 15.957863 15.958269 15.957752 15.952296 15.955259 15.956264 15.954731 15.956138 15.955918 15.954890 15.957083 3.670094 2.412802 2.574074 2.612472 1.683487 1.572006 1.590611 1.477878 1.566894 1.616657 1.709728 1.430276 1.663163 1.717842 1.593727 1.634418 1.661129 1.691894 1.501277 1.451864 1.535881 1.531259 1.576761 1.433626 1.328781 1.556212 2.095537 1.309555 1.468018 1.381842 1.365021 1.488783 1.446430 1.134716 1.344688 1.309940 1.261738 1.180876 1.899827 1.305075 1.269724 1.328478 1.435807 1.314863 1.498519 1.338644 1.493306 1.493179 1.621023 1.429691 1.385797 1.633201 1.747325 1.447260 1.384137 1.629929 1.622217 1.793612 1.242750 1.673711 1.553426 1.347441 1.566519 1.698810 1.496316 1.654037 1.495808 1.912171 1.151625 1.714204 2.331130 1.541354 1.756235 1.848195 1.853304 1.396902 1.526051 1.645190 1.870270 1.932637 2.426518 1.808072 1.421102 1.064551 1.206656 1.576820 1.585706 1.649202 1.113114 1.540810 1.641423 1.339192 1.431404 1.280652 1.224335 1.292931 1.294639 1.424605 1.348439 1.207024 1.149116 1.305041 1.401718 1.238221 1.468597 1.519062 1.432752 1.363968 1.850058 1.585706 1.439516 1.388284 1.221117 1.488749 1.392697 1.291509 1.417786 1.451871 1.541035 1.598193 1.248050 1.265861 1.368491 1.400241 1.514595 1.206336 1.390545 1.722151 1.664650 1.429937 1.581795 1.529884 1.706897 1.620142 1.448935 1.469897 1.382030 1.412554 1.896159 1.771904 1.639154 1.338938 1.586182 1.567694 1.735087 1.646419 2.020017 1.912682 1.808439 1.654665 1.942700 1.895036 1.887665 1.649254 1.955436 1.929027 1.612471 1.910271 1.838490 1.956344 1.993263 1.668226 1.764054 2.121943 1.941082 1.856390 2.157249 1.904682 2.351136 1.682845 2.143387 2.114269 1.852749 2.195421 1.958645 2.308609 1.979498 2.050276 1.834720 1.657463 2.010602 1.983963 2.026156 2.224370 2.608364 1.696493 1.928294 2.407827 1.873187 2.032234 2.144818 2.163823 2.505970 3.101841 2.066980 2.281571 2.551804 2.910027 2.357071 2.139979 2.179057 2.182461 2.247628 2.403366 2.359093 2.443808 2.465114 2.275293 2.297427 2.538716 2.569229 2.419725 2.554145 2.493892 2.902259 2.715344 2.908560 2.857660 2.760807 3.275834 2.725143 2.866909 2.769355 2.890380 2.849592 2.923425 2.899672 2.908906 2.950019 2.865076 2.955277 2.974544 2.920761 2.853400 2.889477 3.052475 3.040330 2.809043 2.890832 2.838636 2.657387 2.626757 2.832912 2.892316 3.041048 2.777264 2.668370 2.819310 2.899872 2.752015 2.814411 2.733605 2.651204 2.862557 2.707520 2.832046 2.691440 2.826452 2.780633 2.810742 2.744719 2.703425 2.853636 2.781741 3.000598 3.043881 3.138468 3.041515 2.898097 2.926692 3.037378 3.984108 5.129656 5.416742 5.403591 6.417421 57.408136 57.407036 57.410556 57.405481 57.392097 57.407297 57.405023 57.402227 57.406452 57.406180 57.412762 57.409026 57.401299 57.394781 57.396190 57.387607 57.392966 57.388357 57.390661 57.394936 57.393119 57.380959 57.385554 80.073253 105.844746 105.841938 105.839875 135.435123 1.264377233025D+03 PT14998.500S 2017-05-18T06:25:02.000+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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13093 0.86135 1.02499 0.90586 1.36788 1.15113 1.42502 0.47335 0.33522 0.48767 1.13231 0.85932 0.94851 0.89576 1.21513 1.01930 1.21258 0.36247 0.18926 0.36265 1.13214 0.85961 0.93019 0.88669 0.99205 1.33069 1.16975 0.13969 0.44082 0.38960 1.13247 0.85920 0.97322 0.85721 1.17201 1.21384 1.00728 0.34206 0.33150 0.30299 1.15938 0.83083 0.83205 0.76002 0.98022 1.07877 0.96775 0.11777 0.23173 0.08211 1.17426 0.81382 0.72252 0.54122 0.87773 0.86504 0.87927 -0.07552 -0.03886 -0.02707 1.17425 0.81404 0.72135 0.65976 0.87476 0.89172 0.91300 0.09428 0.15428 0.20786 1.17424 0.81409 0.72177 0.65560 0.91375 0.89051 0.87958 0.18107 0.13942 0.15399 1.17436 0.81397 0.74296 0.66468 0.83329 0.87389 0.90526 0.14272 0.11572 0.19730 1.17426 0.81415 0.72936 0.62975 0.92341 0.90835 0.83059 0.17012 0.14281 0.08838 1.17427 0.81414 0.73061 0.63190 0.84771 0.90456 0.90484 0.09276 0.13348 0.16419 1.17426 0.81374 0.75002 0.38183 0.87295 0.91017 0.86508 -0.10249 -0.02685 0.07419 1.17429 0.81367 0.77040 0.28715 0.94296 0.81948 0.84290 0.09669 0.03786 0.19369 1.17429 0.81412 0.73295 0.61579 0.86518 0.85209 0.93574 0.09229 0.11695 0.19155 1.17431 0.81399 0.74835 0.54185 0.89999 0.89931 0.84891 0.23162 0.08915 0.21373 1.17423 0.81416 0.72112 0.64052 0.88240 0.89576 0.90502 0.10655 0.16770 0.17321 1.17426 0.81388 0.76422 0.28801 0.82949 0.94784 0.82774 0.05018 -0.01852 0.09114 1.17435 0.81411 0.75109 0.51456 0.87610 0.91219 0.84148 0.02268 0.13583 0.18261 1.17435 0.81400 0.75153 0.54265 0.89400 0.90592 0.83582 0.13366 0.14826 0.17510 1.17420 0.81413 0.72500 0.64349 0.88110 0.92205 0.90327 0.10283 0.17570 0.14952 1.17458 0.81370 0.79125 0.35347 0.85187 0.89478 0.73646 0.07772 0.05338 0.16358 1.17432 0.81432 0.74880 0.67136 0.78168 0.93575 0.93961 0.09997 0.17034 0.19318 1.17427 0.81382 0.75719 0.40764 0.83747 0.90698 0.91209 0.12434 -0.07376 -0.20855 1.17433 0.81398 0.75358 0.53744 0.81346 0.90619 0.92381 0.20237 0.06042 0.14093 1.17435 0.81396 0.75506 0.53579 0.79000 0.91283 0.93214 0.16081 0.10157 0.17595 1.17431 0.81408 0.74879 0.53728 0.82053 0.91911 0.91062 0.19162 0.12242 0.17034 1.17431 0.81410 0.75020 0.53892 0.83039 0.91577 0.90272 0.23386 0.08608 0.13665 1.17443 0.81398 0.78425 0.25987 0.84547 0.72285 0.95910 0.12286 0.03360 -0.03957 0.51630 0.25515 0.51537 0.25743 0.51664 0.26282 0.51675 0.26950 0.51957 0.26460 0.52130 0.24732 0.52256 0.24808 0.52146 0.28025 0.52205 0.28418 0.52028 0.25763 0.52157 0.27395 0.52025 0.26394 0.52106 0.23337 0.51941 0.24338 0.51430 0.24372 0.52019 0.25306 0.51602 0.23466 0.51313 0.22730 0.51199 0.25830 0.51925 0.26731 0.51730 0.24813 0.51841 0.25651 0.52000 0.21887 0.51402 0.20685 0.51482 0.22664 0.51440 0.22465 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 F O O O 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 H H H H H -0.163405 -0.197274 -0.271230 -0.191796 -0.040617 0.267592 -0.505308 -0.524017 -0.464152 -0.411188 -0.398456 0.287102 0.020916 -0.390963 -0.461189 -0.480674 0.231752 -0.225005 -0.375277 -0.491295 0.089215 -0.529335 0.348509 -0.326508 -0.352467 -0.409104 -0.382996 0.323166 0.228543 0.227202 0.220545 0.213745 0.215827 0.231382 0.229364 0.198289 0.193769 0.222092 0.204477 0.215809 0.245561 0.237203 0.241980 0.226757 0.249314 0.259574 0.229708 0.213435 0.234578 0.225089 0.261128 0.279137 0.258540 0.260955 0.00000 -10.00806 -9.99306 -9.96171 -9.95542 -9.95401 -9.93706 -9.93596 -9.93397 -9.93266 -9.93219 -9.93094 -9.92982 -9.92850 -9.92639 -9.92511 -9.91003 -9.90667 -9.90430 -9.90131 -9.90091 -9.90057 -9.89934 -9.89843 -1.11541 -0.97108 -0.95305 -0.95135 -0.85154 -0.80585 -0.77705 -0.75280 -0.72542 -0.70605 -0.70553 -0.69089 -0.68045 -0.67233 -0.65623 -0.62682 -0.61710 -0.58644 -0.58161 -0.57527 -0.56804 -0.54665 -0.53607 -0.52634 -0.50567 -0.49257 -0.48757 -0.46252 -0.45267 -0.44593 -0.44110 -0.43665 -0.43377 -0.42874 -0.42502 -0.41906 -0.41370 -0.41186 -0.40412 -0.40330 -0.40107 -0.39658 -0.38824 -0.38371 -0.37441 -0.36994 -0.36399 -0.36001 -0.35763 -0.34989 -0.34620 -0.34473 -0.34181 -0.33653 -0.32859 -0.31871 -0.31666 -0.31400 -0.31271 -0.30904 -0.30517 -0.30021 -0.29045 -0.28485 -0.28318 -0.27990 -0.26572 -0.25738 -0.25416 -0.23815 -0.20716 -0.19886 -0.17624 -0.17601 -0.10011 -0.06321 -0.03139 -0.01975 -0.01389 0.02834 0.03796 0.05211 0.06517 0.07382 0.08310 0.08856 0.09022 0.09124 0.09746 0.09859 0.10196 0.10811 0.11084 0.11805 0.12031 0.12273 0.12726 0.13296 0.13514 0.13854 0.14158 0.14453 0.14787 0.15103 0.15248 0.15876 0.16187 0.16313 0.17288 0.17673 0.17734 0.18597 0.18677 0.19009 0.19331 0.19442 0.19907 0.19963 0.20366 0.20754 0.21197 0.21592 0.22558 0.22753 0.23406 0.23794 0.24309 0.24541 0.25112 0.25425 0.25750 0.26094 0.27448 0.27728 0.28528 0.28830 0.28953 0.29216 0.29718 0.30481 0.30621 0.30680 0.30964 0.31278 0.31746 0.32364 0.32736 0.33255 0.33610 0.33979 0.34401 0.35213 0.35372 0.35714 0.36577 0.36803 0.36982 0.37354 0.37826 0.38129 0.38563 0.38841 0.39138 0.39922 0.40076 0.40409 0.41052 0.41668 0.41820 0.42595 0.42910 0.43219 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13099 0.86132 1.02654 0.91642 1.30322 1.21629 1.39604 0.44979 0.40946 0.48732 1.13239 0.85928 0.94850 0.91720 1.16206 0.98716 1.25852 0.35876 0.21925 0.42701 1.13232 0.85939 0.94355 0.90315 1.05307 1.10618 1.27037 0.26366 0.29899 0.44665 1.13254 0.85916 0.97562 0.86897 1.16697 1.14600 1.05166 0.40803 0.37878 0.23842 1.15941 0.83085 0.82999 0.76871 0.97530 1.11235 0.91874 0.13568 0.29559 0.04945 1.17434 0.81384 0.72093 0.56868 0.86844 0.84573 0.87280 -0.05147 -0.02530 -0.02297 1.17429 0.81407 0.72195 0.66409 0.88017 0.88813 0.89304 0.11195 0.14788 0.18382 1.17428 0.81410 0.72162 0.66430 0.90221 0.88778 0.87495 0.16585 0.14516 0.15523 1.17446 0.81399 0.74436 0.67980 0.76551 0.87425 0.93051 0.11420 0.12087 0.20981 1.17432 0.81417 0.72869 0.64561 0.90004 0.90326 0.82979 0.15522 0.14602 0.09985 1.17434 0.81416 0.72947 0.64313 0.86231 0.89982 0.86616 0.12324 0.13993 0.13320 1.17434 0.81379 0.74849 0.42182 0.87387 0.90838 0.82617 -0.17833 -0.06878 0.15841 1.17437 0.81377 0.76140 0.36365 0.93353 0.77842 0.85037 0.06202 0.01269 0.20467 1.17435 0.81416 0.73086 0.63111 0.84967 0.84271 0.93116 0.07878 0.13084 0.16080 1.17434 0.81405 0.74583 0.55240 0.91532 0.89944 0.81335 0.22772 0.07009 0.24087 1.17426 0.81418 0.72089 0.64608 0.87141 0.88103 0.91490 0.12559 0.13642 0.16394 1.17439 0.81394 0.76618 0.33136 0.77888 0.94425 0.82742 0.04708 -0.03234 0.15745 1.17439 0.81415 0.75142 0.52410 0.88739 0.92414 0.79877 -0.00071 0.12804 0.22580 1.17436 0.81407 0.74964 0.55894 0.91467 0.90220 0.80389 0.08080 0.13083 0.22303 1.17422 0.81414 0.72197 0.65632 0.89611 0.89923 0.89643 0.12597 0.15678 0.16436 1.17465 0.81373 0.79008 0.36842 0.81286 0.80587 0.83259 0.11721 0.08548 0.07952 1.17437 0.81431 0.75028 0.68347 0.90549 0.75514 0.96927 0.16670 0.08833 0.20618 1.17436 0.81386 0.75198 0.48114 0.86013 0.85652 0.88880 0.02072 0.03474 -0.17597 1.17440 0.81399 0.75349 0.57101 0.86285 0.84757 0.89549 0.18000 0.10513 0.10655 1.17441 0.81401 0.75643 0.55591 0.83455 0.84461 0.92077 0.10416 0.13131 0.18336 1.17434 0.81411 0.74885 0.54964 0.85117 0.87146 0.91157 0.12237 0.16430 0.17888 1.17434 0.81412 0.74976 0.55634 0.88423 0.86466 0.88383 0.19957 0.13838 0.10659 1.17457 0.81395 0.78583 0.32476 0.81302 0.73516 0.92440 0.05958 0.08355 -0.04705 0.51250 0.26402 0.51250 0.26528 0.51320 0.27232 0.51259 0.27538 0.51483 0.27001 0.51676 0.25651 0.51739 0.25050 0.51120 0.30966 0.51173 0.30546 0.51665 0.26673 0.51220 0.29219 0.51612 0.28765 0.51583 0.24703 0.51200 0.25142 0.51200 0.26588 0.51594 0.26018 0.51124 0.23849 0.50021 0.22958 0.50884 0.26496 0.51276 0.27044 0.51407 0.25714 0.51092 0.23933 0.51669 0.22894 0.50828 0.20739 0.50919 0.23192 0.50888 0.22949 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 F O O O 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 H H H H H -0.197390 -0.270134 -0.277333 -0.226152 -0.076072 0.234991 -0.479389 -0.505486 -0.427774 -0.396980 -0.385747 0.321843 0.045111 -0.344437 -0.453398 -0.448707 0.191391 -0.227489 -0.352429 -0.505534 0.119594 -0.513543 0.293725 -0.310471 -0.319517 -0.386673 -0.371814 0.332228 0.223475 0.222212 0.214483 0.212026 0.215169 0.226729 0.232115 0.179140 0.182802 0.216614 0.195613 0.196230 0.237132 0.236581 0.222113 0.223882 0.250275 0.270216 0.226203 0.216806 0.228785 0.249756 0.254375 0.284328 0.258895 0.261629 0.00000 -1.37342875e-01 -1.05343585e+00 -1.15594354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3491 -2.6776 -2.9381 3.9905 -182.1989 -164.5021 -165.7531 9.0641 -1.9548 3.8728 -11.3809 6.3159 5.0649 9.0641 -1.9548 3.8728 -51.9529 -1.0313 7.4636 -34.2640 -84.8447 23.9982 22.8523 13.1910 -9.5215 41.2698 -20399.5166 -3499.6674 -1052.8253 19.0829 340.3372 -371.9929 127.6635 -68.5437 155.5124 -4353.9354 -3565.7096 -771.9403 220.3451 51.0195 78.7379 0 -1270.6555844 5.315E-9 1.094E-5 -8.4613903,4.6957366,3.7656538,6.7389236,-1.4533578,2.8793517 C01 [X(C23H26F1N1O3)] -0.1373429 -1.0534358 -1.1559435 @ -0.000002341 -0.000003626 -0.000001330 -0.000011119 0.000042580 -0.000021960 -0.000019323 0.000020329 -0.000010028 -0.000002196 0.000015793 -0.000015856 -0.000000912 -0.000022604 0.000000737 0.000002624 0.000015637 0.000004009 -0.000002595 -0.000001755 -0.000002487 -0.000001095 -0.000001810 -0.000001306 0.000008894 -0.000009519 -0.000005037 0.000008684 0.000003894 0.000000248 0.000011803 -0.000003341 0.000015454 -0.000002510 -0.000008224 -0.000000540 -0.000000037 -0.000052102 0.000014069 -0.000021810 0.000014564 0.000000269 -0.000007004 0.000010600 -0.000007153 0.000012052 0.000016046 0.000007584 0.000032876 0.000025421 -0.000012698 0.000017257 -0.000006481 -0.000016017 -0.000021661 -0.000017470 0.000000535 -0.000015209 -0.000003317 0.000014138 -0.000005262 -0.000021506 0.000033453 -0.000006382 -0.000034142 -0.000007723 0.000017496 0.000026350 -0.000010876 -0.000008661 -0.000009832 0.000009933 -0.000009234 -0.000007658 -0.000000418 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0.000002608 -0.000001471 -0.000003386 -0.000002944 0.000000444 0.000004986 -0.000001818 357.24940319999973 AuxInfo=1/0/N:22,18,16,15,20,19,24,25,26,27,7,8,14,10,11,9,23,28,12,21,17,13,6,1,5,4,3,2/E:(7,8)(9,10)(11,12)(14,15)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s3s13;s15;s17s18;s16;s4s20;s3;s21;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s18;s19;s20;s20;s22;s22;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000052825 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H26FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.24940319999973 0 1 AuxInfo=1/0/N:22,18,16,15,20,19,24,25,26,27,7,8,14,10,11,9,23,28,12,21,17,13,6,1,5,4,3,2/E:(7,8)(9,10)(11,12)(14,15)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s3s13;s15;s17s18;s16;s4s20;s3;s21;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s18;s19;s20;s20;s22;s22;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12145.inp" -scrdir="/scratch/" chk=000052825-Freq.chk nprocshared=8 mem=31GB #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 000052825 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 19 16 16 16 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 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 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 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 (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| 0.000702 0.000106 0.070550 0.023468 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.381640e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2446.9373517905 332 776 332 102 102 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 54 54 54 1.00e+00 60 F C23H26FNO3 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 0 357.24940319999973 AuxInfo=1/0/N:22,18,16,15,20,19,24,25,26,27,7,8,14,10,11,9,23,28,12,21,17,13,6,1,5,4,3,2/E:(7,8)(9,10)(11,12)(14,15)/CRV:2.3,4.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s3s13;s15;s17s18;s16;s4s20;s3;s21;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s18;s19;s20;s20;s22;s22;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3062406 0.0596349 0.0532213 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123922 LenC2= 18523 LenP2D= 56063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.88D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 305 305 305 305 306 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1270.23286386976 -1270.37770363175 -0.144839761991 -1270.51640068791 -0.138697056165 -1267.25284688971 3.263553798202 -1270.28048110549 -3.027634215779 -1270.63440957512 -0.353928469628 -1270.65275211149 -0.018342536372 -1270.65515330268 -0.002401191191 -1270.65576754503 -0.000614242354 -1270.65579338963 -0.000025844594 -1270.65545414457 0.000339245056 -1270.65544997461 0.000004169965 -1270.65545643408 -0.000006459470 -1270.65545638224 0.000000051838 -1270.65545654925 -0.000000167015 -1270.65545657033 -0.000000021072 -1270.65545657074 -0.000000000415 -1270.65545657077 -0.000000000030 -1270.65545657079 -0.000000000017 -1270.65545657 19 1.264377922423e+03 -7.858290437943e+03 2.876319707158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673663. IVT= 354530 IEndB= 354530 NGot= 4160749568 MDV= 2632538758 LenX= 2632538758 LenY= 2632428093 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546335128. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 4.85D+02 9.56D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.79D+02 2.90D+00. 162 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 7.29D-01 7.89D-02. 162 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 3.22D-04 1.40D-03. 103 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 4.51D-08 1.66D-05. 8 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 5.41D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.24D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 762 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.019 -21.405 274.962 -4.532 18.875 197.774 500.406 -70.716 521.016 -18.986 76.104 392.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5712.800S 2017-05-18T06:37:13.000+02:00 -24.28648 -18.79000 -18.78302 -18.75665 -13.99794 -10.00805 -9.99307 -9.96170 -9.95541 -9.95399 -9.93704 -9.93596 -9.93396 -9.93265 -9.93218 -9.93094 -9.92981 -9.92849 -9.92640 -9.92512 -9.91003 -9.90667 -9.90429 -9.90131 -9.90092 -9.90057 -9.89934 -9.89844 -1.11541 -0.97107 -0.95305 -0.95135 -0.85153 -0.80581 -0.77705 -0.75280 -0.72542 -0.70605 -0.70554 -0.69090 -0.68045 -0.67233 -0.65622 -0.62682 -0.61710 -0.58644 -0.58160 -0.57528 -0.56804 -0.54665 -0.53607 -0.52634 -0.50564 -0.49256 -0.48756 -0.46252 -0.45267 -0.44592 -0.44110 -0.43665 -0.43377 -0.42874 -0.42502 -0.41907 -0.41370 -0.41186 -0.40412 -0.40331 -0.40107 -0.39657 -0.38825 -0.38371 -0.37441 -0.36994 -0.36399 -0.36001 -0.35763 -0.34989 -0.34620 -0.34473 -0.34181 -0.33653 -0.32859 -0.31871 -0.31666 -0.31400 -0.31272 -0.30904 -0.30517 -0.30021 -0.29044 -0.28485 -0.28318 -0.27990 -0.26572 -0.25737 -0.25416 -0.23815 -0.20716 -0.19886 -0.17623 -0.17601 -0.10011 -0.06321 -0.03138 -0.01975 -0.01389 0.02836 0.03799 0.05212 0.06517 0.07382 0.08310 0.08856 0.09022 0.09125 0.09747 0.09860 0.10196 0.10812 0.11085 0.11805 0.12031 0.12272 0.12726 0.13296 0.13514 0.13854 0.14158 0.14453 0.14787 0.15104 0.15249 0.15876 0.16187 0.16313 0.17288 0.17673 0.17734 0.18598 0.18677 0.19009 0.19331 0.19444 0.19907 0.19962 0.20366 0.20754 0.21197 0.21593 0.22557 0.22753 0.23407 0.23799 0.24310 0.24542 0.25112 0.25427 0.25751 0.26095 0.27449 0.27729 0.28527 0.28832 0.28954 0.29217 0.29719 0.30481 0.30622 0.30679 0.30964 0.31279 0.31747 0.32365 0.32736 0.33256 0.33611 0.33981 0.34405 0.35217 0.35373 0.35716 0.36578 0.36804 0.36987 0.37354 0.37826 0.38131 0.38566 0.38843 0.39138 0.39923 0.40082 0.40409 0.41052 0.41668 0.41819 0.42595 0.42910 0.43219 0.43948 0.44803 0.45338 0.46109 0.47105 0.47274 0.47690 0.48162 0.48561 0.49222 0.50305 0.50880 0.51266 0.51725 0.52427 0.54152 0.55146 0.55839 0.56742 0.58061 0.59013 0.59739 0.60993 0.61580 0.61935 0.62545 0.63407 0.64962 0.65038 0.65284 0.69302 0.69787 0.72434 0.73893 0.75808 0.76729 0.77922 0.79444 0.79822 0.81152 0.81489 0.84193 0.84786 0.86537 0.87458 0.87576 0.87843 0.88580 0.89686 0.90389 0.90931 0.91880 0.93340 0.94018 0.94475 0.94810 0.95482 0.95680 0.96076 0.97907 0.98766 0.99709 1.00092 1.02330 1.03407 1.03860 1.04822 1.05953 1.06934 1.07079 1.08578 1.09473 1.10073 1.11581 1.12134 1.13358 1.14404 1.15023 1.16659 1.16740 1.17407 1.18705 1.19414 1.20732 1.20935 1.23427 1.24106 1.25259 1.27164 1.28885 1.30265 1.30878 1.36322 1.38496 1.42474 1.43950 1.45735 1.48465 1.50563 1.59775 1.66363 1.77246 1.81735 1.91508 22.27663 22.32455 22.46179 22.51117 22.52538 22.54315 22.54518 22.55501 22.57226 22.57859 22.58984 22.60391 22.62722 22.65498 22.66980 22.67471 22.67842 22.68032 22.69215 22.70279 22.73024 22.75489 22.79816 31.54397 41.53999 41.56363 41.57040 52.97640 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 F O O O 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 H H H H H -0.197379 -0.270153 -0.277358 -0.226157 -0.075708 0.235036 -0.479509 -0.505325 -0.427866 -0.397206 -0.385842 0.321675 0.045283 -0.344637 -0.453416 -0.448905 0.191271 -0.227434 -0.352380 -0.505441 0.119636 -0.513485 0.293330 -0.310028 -0.319417 -0.386618 -0.371793 0.332146 0.223548 0.222298 0.214430 0.212018 0.215190 0.226736 0.232126 0.179150 0.182813 0.216628 0.195585 0.196316 0.237155 0.236661 0.222168 0.223853 0.250258 0.270164 0.226211 0.216786 0.228775 0.249736 0.254312 0.284300 0.258854 0.261609 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.197379 -0.270153 -0.277358 -0.226157 -0.075708 0.235036 -0.033663 -0.078877 0.014060 0.014071 0.013599 0.321675 0.045283 0.047265 -0.216261 0.009924 0.191271 -0.003581 -0.102122 -0.009066 0.119636 0.181812 0.293330 -0.055716 -0.035117 -0.127764 -0.110184 0.332146 0.00000 1.61045876e-01 -9.09243094e-01 1.26967817e+00 3.24018557e+02 -2.14050977e+01 2.74962274e+02 -4.53152084e+00 1.88753780e+01 1.97773939e+02 -15.0917 -8.3399 -5.6080 -0.0007 0.0004 0.0007 5.9959 8.9856 12.3641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.3019 8.6444 12.2592 21.7587 34.5822 41.8585 48.0392 88.7934 94.8727 102.8722 119.8428 131.2321 167.3734 178.3951 191.6915 198.7077 223.3866 229.3839 252.4689 256.3033 278.6932 285.8515 310.8865 324.5212 331.1570 355.0698 373.4284 374.9904 399.7361 411.2286 459.8755 463.0512 471.4951 477.9647 483.9275 527.4768 534.6049 557.7849 568.0077 578.1093 581.9343 594.4986 623.8483 627.6679 667.5311 715.6610 725.0442 728.0738 755.8935 779.8737 790.8197 798.3083 809.5902 812.2767 821.5908 831.1444 848.9155 878.9892 882.5815 898.2709 911.8285 935.1842 950.5970 951.8723 954.0905 961.8883 981.9662 989.7086 993.4768 998.7350 1007.3761 1024.4849 1038.8141 1055.8617 1066.9803 1084.9457 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