Gaussian 09 GINC-KIMIK2030 CBGUSER 000260309 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 371.7112999999997 0 1 AuxInfo=1/0/N:28,27,25,26,24,23,22,16,17,14,15,6,7,8,9,10,13,21,19,12,11,20,18,1,4,5,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.3,23.3/rA:53ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s3;s1s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3277.inp" -scrdir="/scratch/" chk=000260309.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260309 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 19 11 44 13 18 6 7 10 8 9 12 8 29 30 9 31 32 33 34 35 36 11 37 38 13 39 14 15 40 41 16 42 17 43 19 45 19 46 20 22 21 23 24 26 25 47 27 48 25 49 50 28 51 28 52 53 1.7255 1.4403 0.9825 1.4609 1.3768 1.5004 1.5003 1.4951 1.4958 1.496 1.4205 1.5421 1.1115 1.1125 1.5416 1.1126 1.1117 1.1142 1.1135 1.1136 1.1141 1.5424 1.1132 1.1129 1.5352 1.114 1.4171 1.417 1.1021 1.106 1.3919 1.0895 1.392 1.0894 1.3969 1.0907 1.3968 1.0907 1.4433 1.3771 1.4185 1.4261 1.4329 1.4304 1.4234 1.0835 1.3741 1.091 1.3716 1.0873 1.0905 1.374 1.0885 1.4239 1.0879 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 6 6 7 8 8 9 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 4 4 4 11 11 37 2 2 2 10 10 13 5 5 14 3 3 3 11 11 40 12 12 16 12 12 17 14 14 19 15 15 19 3 3 20 1 1 16 18 18 21 20 20 24 18 18 25 20 20 27 21 21 25 22 22 24 21 21 28 23 23 28 26 26 27 2 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 44 18 7 10 10 9 12 12 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 10 13 39 13 39 39 14 15 15 11 40 41 40 41 41 16 42 42 17 43 43 19 45 45 19 46 46 20 22 22 16 17 17 21 23 23 24 26 26 25 47 47 27 48 48 25 49 49 24 50 50 28 51 51 28 52 52 27 53 53 109.8772 118.0587 109.4568 110.7918 111.2667 110.5552 117.8293 117.8728 109.234 108.4894 112.8798 109.0002 109.7312 107.421 109.3021 112.8697 108.4951 109.7699 109.0292 107.2873 109.3551 109.6009 111.3799 109.013 110.0044 107.4409 109.2991 111.4138 109.596 110.0248 109.0474 107.4144 109.0847 110.181 114.4257 108.7573 108.7247 105.4989 102.7814 110.2635 108.061 112.3052 112.6667 110.4258 120.5036 120.4888 118.7362 102.3862 109.0863 109.2332 112.6286 111.9983 111.0938 120.5929 120.2318 119.1694 120.593 120.2325 119.1681 119.3166 120.3519 120.3314 119.3157 120.3511 120.3331 112.1907 125.5326 122.2766 119.278 119.2782 121.4438 117.6173 122.5361 119.8466 119.6572 118.6358 121.707 118.6804 122.5465 118.773 120.2727 118.2658 121.4615 120.4871 118.5434 120.9695 121.281 118.0311 120.6879 120.4758 118.616 120.9082 120.1298 120.9397 118.9305 120.6391 120.6871 118.6738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 18 18 18 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 2 2 2 10 10 10 39 39 39 5 5 15 15 5 5 14 14 12 12 42 42 12 12 43 43 14 14 45 45 15 15 46 46 3 3 22 22 3 3 20 20 18 18 23 23 18 18 21 21 20 20 26 26 20 20 24 24 18 18 47 47 20 20 48 48 21 21 49 49 21 21 51 51 23 23 52 52 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 11 11 11 13 13 13 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 28 10 13 39 11 40 41 20 22 8 29 30 8 29 30 9 31 32 9 31 32 11 37 38 11 37 38 6 33 34 6 33 34 7 35 36 7 35 36 14 15 14 15 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 2 13 39 2 13 39 2 13 39 3 40 41 3 40 41 3 40 41 16 42 16 42 17 43 17 43 19 45 19 45 19 46 19 46 1 17 1 17 1 16 1 16 21 23 21 23 25 47 25 47 24 26 24 26 27 48 27 48 25 49 25 49 28 51 28 51 24 50 24 50 28 52 28 52 22 50 22 50 27 53 27 53 26 53 26 53 -173.0019 -53.0938 67.6827 179.9133 -60.56 61.0452 -179.8566 0.2408 -60.7174 -179.4196 61.6494 176.2161 57.514 -61.4171 60.7665 -61.6922 179.5459 -176.449 61.0923 -57.6696 -157.7772 -38.4573 80.2027 80.2091 -160.471 -41.8109 -59.239 -178.6867 62.5573 161.0715 41.6239 -77.1322 59.2126 -62.5935 178.6653 -161.1174 77.0764 -41.6647 161.2376 -24.8212 24.492 -161.5668 59.5464 179.3561 -63.0747 177.9298 -62.2605 55.3088 -64.69 55.1198 172.689 -59.5576 63.0822 -179.3486 64.7378 -172.6224 -55.0532 -178.0044 -55.3646 62.2046 179.1693 60.6846 -64.7743 58.9692 -59.5155 175.0256 -55.43 -173.9147 60.6265 78.122 -38.8948 -164.9759 -167.9021 75.0812 -50.9999 -41.2283 -158.245 75.6739 173.6764 -5.4303 -0.3696 -179.4763 -173.6754 5.3972 0.3715 179.4441 0.3309 -179.7596 179.447 -0.6435 -0.3346 179.7464 -179.417 0.664 179.7002 -0.2934 -0.2094 179.7971 -179.6983 0.2952 0.2207 -179.7858 -179.6863 0.3874 0.22 -179.7063 179.735 -0.3344 -0.1584 179.7722 -0.1194 179.9123 179.8089 -0.1593 -179.934 0.1799 0.1413 -179.7448 -0.035 179.9981 179.9323 -0.0347 0.0691 -179.9388 -179.8985 0.0936 -0.006 -179.9791 -179.9393 0.0876 -0.0296 179.9934 179.8527 -0.1242 0.102 -179.9257 -179.9319 0.0404 0.0419 -179.9847 -179.95 0.0234 -0.0626 179.9634 179.9147 -0.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 318 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 53 53 53 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= 24753 NPrTT= 124913 LenC2= 18427 LenP2D= 55467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.08D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 91 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00171 0.00282 0.00410 0.00479 0.00531 0.00724 0.00751 0.00847 0.00947 0.01496 0.01669 0.01716 0.01740 0.01889 0.01896 0.01924 0.01954 0.01967 0.01969 0.01979 0.02013 0.02049 0.02081 0.02101 0.02104 0.02127 0.02133 0.02143 0.02149 0.02159 0.02181 0.02185 0.02248 0.02268 0.02380 0.02499 0.04084 0.04256 0.04418 0.04541 0.04943 0.05226 0.05292 0.05365 0.05555 0.05657 0.05740 0.06020 0.06117 0.07075 0.07317 0.08333 0.08719 0.08812 0.08913 0.09244 0.09408 0.09656 0.10803 0.12511 0.12701 0.12968 0.13701 0.13939 0.14834 0.15490 0.15873 0.15952 0.15972 0.15997 0.16000 0.16001 0.16011 0.16044 0.16050 0.16388 0.16772 0.18223 0.18611 0.19813 0.21110 0.21366 0.21750 0.21995 0.22088 0.22403 0.22465 0.23128 0.23733 0.23831 0.24453 0.24670 0.24966 0.25704 0.26267 0.27148 0.27600 0.28241 0.28575 0.29143 0.29747 0.29881 0.31001 0.31571 0.31852 0.32039 0.32150 0.32215 0.32298 0.32364 0.32397 0.32494 0.32695 0.32745 0.33014 0.33089 0.33529 0.34112 0.34677 0.34721 0.34733 0.34766 0.34856 0.34971 0.34997 0.35066 0.35120 0.35345 0.35656 0.36467 0.36791 0.37844 0.38107 0.38610 0.39195 0.39603 0.40358 0.40833 0.41277 0.42450 0.43306 0.43890 0.45071 0.45750 0.46491 0.47631 0.48308 0.48548 0.49234 0.49818 0.50442 0.52623 RFO step: Lambda=-1.01277672D-08. 1 2 0.00026172 0.00000004 0.00000001 0.00000001 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 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 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 3.45491 2.77673 1.87514 2.79079 2.65588 2.80468 2.80460 2.80473 2.80100 2.78837 2.67763 2.90354 2.08883 2.11490 2.90872 2.11555 2.08715 2.08001 2.10553 2.10712 2.08566 2.90846 2.09050 2.10846 2.89025 2.09961 2.70064 2.70190 2.09580 2.09033 2.66705 2.06550 2.66064 2.06718 2.65502 2.06771 2.66179 2.06768 2.72728 2.64520 2.73549 2.70600 2.71297 2.71056 2.70246 2.06588 2.64183 2.06668 2.63447 2.07052 2.07005 2.63973 2.07218 2.70294 2.07026 2.07042 1.87541 2.06311 1.90414 1.96558 1.97082 1.96960 2.09196 2.08179 1.92290 1.89994 1.94728 1.90113 1.90382 1.88794 1.94231 1.93353 1.91195 1.90116 1.89202 1.88138 1.94247 1.92164 1.92069 1.89991 1.89609 1.88176 1.93836 1.94344 1.90455 1.90705 1.88036 1.88833 1.96208 1.89844 1.96714 1.88541 1.88115 1.86559 1.84104 1.93416 1.91477 1.95497 1.93323 1.88583 2.12407 2.11045 2.04812 1.83659 1.91174 1.93370 1.92658 1.93098 1.92265 2.11809 2.10769 2.05716 2.12021 2.10328 2.05925 2.08595 2.09544 2.10168 2.08491 2.09647 2.10171 2.00782 2.16182 2.11355 2.08812 2.08606 2.10900 2.06506 2.13352 2.08461 2.08832 2.06947 2.12540 2.08882 2.11488 2.07949 2.10360 2.07273 2.10683 2.09771 2.07968 2.10579 2.11289 2.07229 2.09800 2.11193 2.07036 2.10090 2.09977 2.09530 2.08811 2.09698 2.09763 2.08858 -2.99184 -0.87254 1.20843 -3.09692 -1.02588 1.09868 -3.14060 0.00096 -1.04703 -3.13067 1.07032 3.03337 0.94974 -1.13246 1.03824 -1.07969 3.13020 -3.04518 1.12008 -0.95322 -2.74722 -0.65999 1.40566 1.36954 -2.82642 -0.76077 -0.92199 -3.03036 1.18093 2.76706 0.65869 -1.41320 0.90009 -1.22947 2.97043 -2.78545 1.36816 -0.71512 2.50724 -0.67081 -0.05208 3.05305 0.99196 3.11304 -1.12538 3.07487 -1.08723 0.95753 -1.15111 0.96997 3.01473 -0.96214 1.18847 -3.04699 1.17457 -2.95800 -0.91028 -3.06588 -0.91527 1.13245 -3.07780 1.09965 -1.00716 1.11059 -0.99515 -3.10196 -0.89943 -3.00517 1.17120 1.10485 -0.95622 -3.08894 -3.12753 1.09459 -1.03814 -0.99345 -3.05452 1.09594 3.09212 -0.07407 -0.01426 3.10273 -3.10141 0.00778 0.00526 3.11445 0.01325 3.13833 -3.10443 0.02065 0.00465 3.13147 -3.10533 0.02149 3.13601 -0.00285 0.01099 -3.12787 3.13835 -0.00597 0.01158 -3.13275 -3.13288 0.01124 0.00875 -3.13032 3.13552 -0.00771 -0.00611 3.13384 -0.00484 3.13845 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0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 3.45495 2.77675 1.87516 2.79078 2.65587 2.80469 2.80456 2.80470 2.80101 2.78840 2.67756 2.90354 2.08885 2.11488 2.90873 2.11556 2.08717 2.08005 2.10553 2.10711 2.08568 2.90849 2.09051 2.10845 2.89027 2.09960 2.70061 2.70194 2.09579 2.09034 2.66704 2.06552 2.66065 2.06717 2.65504 2.06770 2.66177 2.06767 2.72729 2.64520 2.73549 2.70600 2.71298 2.71056 2.70247 2.06589 2.64183 2.06668 2.63447 2.07052 2.07005 2.63973 2.07217 2.70295 2.07025 2.07042 1.87541 2.06315 1.90409 1.96555 1.97083 1.96966 2.09196 2.08183 1.92291 1.89997 1.94725 1.90114 1.90378 1.88795 1.94233 1.93355 1.91198 1.90116 1.89196 1.88137 1.94251 1.92165 1.92064 1.89990 1.89607 1.88179 1.93841 1.94341 1.90458 1.90710 1.88022 1.88836 1.96207 1.89842 1.96715 1.88539 1.88119 1.86558 1.84103 1.93415 1.91478 1.95496 1.93324 1.88584 2.12405 2.11047 2.04812 1.83655 1.91179 1.93372 1.92655 1.93104 1.92260 2.11808 2.10771 2.05714 2.12021 2.10330 2.05924 2.08595 2.09542 2.10169 2.08489 2.09647 2.10173 2.00782 2.16181 2.11356 2.08812 2.08605 2.10902 2.06505 2.13353 2.08460 2.08831 2.06947 2.12540 2.08881 2.11489 2.07949 2.10361 2.07273 2.10682 2.09771 2.07968 2.10579 2.11289 2.07229 2.09800 2.11193 2.07036 2.10089 2.09977 2.09529 2.08812 2.09697 2.09762 2.08859 -2.99168 -0.87241 1.20857 -3.09712 -1.02612 1.09842 -3.14038 0.00113 -1.04713 -3.13081 1.07016 3.03332 0.94964 -1.13257 1.03832 -1.07963 3.13024 -3.04517 1.12007 -0.95325 -2.74722 -0.66003 1.40560 1.36963 -2.82637 -0.76075 -0.92173 -3.03013 1.18115 2.76713 0.65874 -1.41316 0.89982 -1.22982 2.97004 -2.78555 1.36799 -0.71534 2.50731 -0.67059 -0.05221 3.05306 0.99191 3.11302 -1.12539 3.07488 -1.08719 0.95758 -1.15111 0.97001 3.01478 -0.96206 1.18859 -3.04689 1.17469 -2.95785 -0.91015 -3.06581 -0.91516 1.13254 -3.07787 1.09960 -1.00722 1.11057 -0.99515 -3.10198 -0.89946 -3.00517 1.17119 1.10471 -0.95637 -3.08905 -3.12769 1.09442 -1.03827 -0.99360 -3.05467 1.09582 3.09221 -0.07407 -0.01431 3.10260 -3.10146 0.00771 0.00535 3.11452 0.01323 3.13832 -3.10437 0.02072 0.00459 3.13147 -3.10537 0.02151 3.13597 -0.00279 0.01094 -3.12782 3.13843 -0.00599 0.01159 -3.13283 -3.13287 0.01125 0.00880 -3.13026 3.13552 -0.00775 -0.00615 3.13376 -0.00486 3.13844 3.13427 -0.00561 -3.13910 0.00990 0.00505 -3.12913 -0.00163 -3.14129 3.13820 -0.00146 0.00214 -3.14032 -3.13771 0.00302 -0.00061 -3.14115 -3.14056 0.00209 -0.00091 -3.14072 3.13313 -0.00669 0.00448 -3.13818 -3.13908 0.00145 0.00199 3.14154 -3.13872 0.00083 -0.00266 3.14097 3.13716 -0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001089 0.000262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.540738e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 19 11 44 13 18 6 7 10 8 9 12 8 29 30 9 31 32 33 34 35 36 11 37 38 13 39 14 15 40 41 16 42 17 43 19 45 19 46 20 22 21 23 24 26 25 47 27 48 25 49 50 28 51 28 52 53 1.8283 1.4694 0.9923 1.4768 1.4054 1.4842 1.4841 1.4842 1.4822 1.4755 1.4169 1.5365 1.1054 1.1192 1.5392 1.1195 1.1045 1.1007 1.1142 1.115 1.1037 1.5391 1.1062 1.1157 1.5295 1.1111 1.4291 1.4298 1.109 1.1062 1.4113 1.093 1.4079 1.0939 1.405 1.0942 1.4086 1.0942 1.4432 1.3998 1.4476 1.432 1.4356 1.4344 1.4301 1.0932 1.398 1.0936 1.3941 1.0957 1.0954 1.3969 1.0965 1.4303 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 6 6 7 8 8 9 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 4 4 4 11 11 37 2 2 2 10 10 13 5 5 14 3 3 3 11 11 40 12 12 16 12 12 17 14 14 19 15 15 19 3 3 20 1 1 16 18 18 21 20 20 24 18 18 25 20 20 27 21 21 25 22 22 24 21 21 28 23 23 28 26 26 27 2 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 44 18 7 10 10 9 12 12 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 10 13 39 13 39 39 14 15 15 11 40 41 40 41 41 16 42 42 17 43 43 19 45 45 19 46 46 20 22 22 16 17 17 21 23 23 24 26 26 25 47 47 27 48 48 25 49 49 24 50 50 28 51 51 28 52 52 27 53 53 107.4529 118.2076 109.0992 112.6196 112.9198 112.8497 119.8607 119.2777 110.1738 108.8584 111.5711 108.9266 109.0806 108.1712 111.2862 110.7832 109.5467 108.9286 108.4048 107.795 111.2955 110.1018 110.0471 108.857 108.6378 107.817 111.0597 111.3509 109.1225 109.2658 107.7366 108.1935 112.4187 108.7729 112.7087 108.0259 107.7819 106.8905 105.4835 110.8193 109.7081 112.0116 110.7661 108.0499 121.7001 120.9198 117.3488 105.2287 109.5348 110.7929 110.3849 110.6369 110.1597 121.3574 120.7615 117.8667 121.4792 120.5093 117.9864 119.5161 120.0599 120.4172 119.4563 120.119 120.4192 115.0398 123.863 121.0972 119.6404 119.5227 120.8368 118.3191 122.2414 119.4393 119.6518 118.5717 121.7764 119.6804 121.1738 119.1458 120.5275 118.7587 120.7124 120.1899 119.1569 120.6531 121.0597 118.7335 120.2068 121.0046 118.6228 120.3726 120.308 120.0517 119.6402 120.148 120.1851 119.6668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 18 18 18 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 2 2 2 10 10 10 39 39 39 5 5 15 15 5 5 14 14 12 12 42 42 12 12 43 43 14 14 45 45 15 15 46 46 3 3 22 22 3 3 20 20 18 18 23 23 18 18 21 21 20 20 26 26 20 20 24 24 18 18 47 47 20 20 48 48 21 21 49 49 21 21 51 51 23 23 52 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 11 11 11 13 13 13 18 18 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 10 13 39 11 40 41 20 22 8 29 30 8 29 30 9 31 32 9 31 32 11 37 38 11 37 38 6 33 34 6 33 34 7 35 36 7 35 36 14 15 14 15 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 2 13 39 2 13 39 2 13 39 3 40 41 3 40 41 3 40 41 16 42 16 42 17 43 17 43 19 45 19 45 19 46 19 46 1 17 1 17 1 16 1 16 21 23 21 23 25 47 25 47 24 26 24 26 27 48 27 48 25 49 25 49 28 51 28 51 24 50 24 50 28 52 28 52 22 50 22 50 27 53 27 53 26 53 26 -171.4197 -49.9928 69.2378 -177.4406 -58.7787 62.9496 -179.943 0.0548 -59.9907 -179.3741 61.3246 173.7993 54.4159 -64.8854 59.4866 -61.8615 179.3472 -174.476 64.1758 -54.6154 -157.4041 -37.8147 80.5382 78.4689 -161.9417 -43.5888 -52.826 -173.6267 67.6624 158.5411 37.7404 -80.9705 51.5715 -70.4437 170.1928 -159.5948 78.3901 -40.9734 143.6544 -38.4345 -2.9841 174.927 56.8354 178.3642 -64.4797 176.1773 -62.2939 54.8623 -65.9535 55.5753 172.7315 -55.1266 68.0944 -174.5799 67.2982 -169.4808 -52.1551 -175.6619 -52.4409 64.8849 -176.3447 63.0055 -57.7062 63.6321 -57.0177 -177.7293 -51.5336 -172.1834 67.1049 63.3032 -54.7871 -176.9834 -179.1944 62.7153 -59.4809 -56.9206 -175.0109 62.7929 177.1655 -4.2442 -0.817 177.7734 -177.6979 0.4456 0.3012 178.4447 0.759 179.8131 -177.8707 1.1834 0.2664 179.42 -177.9224 1.2312 179.6801 -0.1631 0.6294 -179.2137 179.8144 -0.3422 0.6634 -179.4932 -179.5006 0.6437 0.5016 -179.3541 179.6521 -0.4419 -0.3503 179.5557 -0.2774 179.8197 179.5824 -0.3205 -179.8577 0.567 0.2882 -179.2871 -0.0925 -179.9822 179.8071 -0.0825 0.1225 -179.9273 -179.7782 0.172 -0.0354 -179.9743 -179.9433 0.1178 -0.0518 -179.9506 179.5151 -0.3837 0.2555 -179.8064 -179.8565 0.0815 0.1135 179.9972 -179.8359 0.0479 -0.1518 179.9639 179.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.7112999999997 AuxInfo=1/0/N:28,27,25,26,24,23,22,16,17,14,15,6,7,8,9,10,13,21,19,12,11,20,18,1,4,5,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.3,23.3/rA:53ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s3;s1s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976475 0.0487922 0.0457824 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0.01457 0.02918 -0.02547 0.06922 -0.00516 -0.00378 0.00355 0.04594 0.00662 -0.08430 -0.02806 -0.04026 0.00360 -0.01301 -0.01288 -0.03002 -0.08342 -0.03538 -0.00078 0.05769 0.06003 -0.04290 0.00260 -0.11367 -0.06118 0.01707 -0.02989 0.00088 0.01001 -0.00019 -0.00059 0.00118 0.00001 -0.00278 -0.00170 -0.00001 0.00007 0.00006 0.00001 0.00006 0.00028 0.00021 -0.00023 0.01353 -0.00600 0.00335 0.01306 0.00561 0.02031 0.01576 0.08910 -0.04144 -0.01352 -0.20593 -0.34978 -0.08454 0.67708 0.23942 -0.24874 0.29110 -0.23404 -0.21095 0.19538 0.23758 -0.20723 -0.15194 -0.21826 0.11686 -0.28051 0.08964 0.02350 -0.13659 0.04561 -0.01698 -0.05734 0.06453 -0.04050 0.06545 -0.09946 0.05923 -0.10389 -0.17973 -0.21477 -0.31799 0.05948 -0.42240 0.13766 -0.74361 0.07277 -0.34238 -0.16824 -0.07565 0.13596 0.47202 -0.30493 0.44281 -0.01188 -0.14797 0.04489 0.28159 0.11112 -0.27426 -0.23144 -0.04598 -0.41231 -0.31471 0.36747 -0.27877 -0.31231 0.34065 0.08106 0.09423 0.37767 0.44784 0.32674 0.87458 1.87549 0.07043 0.64393 -0.00053 -0.65362 -1.49676 0.48118 0.16700 -0.13792 0.88845 -0.42278 -0.37199 -0.41669 0.49400 0.64744 -0.08338 0.16139 0.02140 0.00384 0.22156 -0.24278 1.09011 0.43238 -0.12936 0.28019 0.18967 -0.18429 -0.01258 -0.10335 -0.01485 -0.16590 -0.07297 0.21053 -1.13714 -1.13538 -0.58153 0.00902 -0.15068 0.18189 1.53893 0.00531 -0.16310 -0.00186 0.07512 0.42723 -0.11527 -0.91719 -1.41033 -1.72887 0.35589 0.31421 -0.06077 -0.04407 0.09238 0.55603 0.11770 -0.48543 0.20765 0.58317 1.37520 1.02862 -0.18391 -0.06524 -0.02203 0.10379 -0.14191 -0.12874 -0.02376 -0.04684 0.17512 0.01906 -0.45867 0.16656 0.24168 -0.59828 -0.33217 -0.06123 0.29440 0.44530 0.99909 0.00691 0.56489 0.17342 0.58960 -0.07667 0.10621 -0.12445 -0.08547 0.20676 0.36000 0.09381 -0.23299 -0.58833 -0.51878 -0.04798 -0.91584 -1.86256 0.00755 0.45020 -0.90607 -0.08046 -1.67869 0.87629 0.74116 0.57692 -1.31085 0.26120 0.18322 0.03177 0.51712 2.02904 0.56119 0.40172 0.23591 -0.64973 0.80049 -0.03781 2.35277 0.05949 0.02752 -0.01382 -0.06492 0.09331 -0.00001 0.00005 0.00010 -0.00056 -0.04474 0.00257 -0.08061 0.01535 0.00186 -0.00325 -0.01598 -0.05912 -0.01595 0.06157 0.02508 -0.02757 0.00681 -0.00052 -0.00492 0.00427 -0.02658 -0.01150 -0.00068 0.09435 -0.03032 0.00071 -0.01183 -0.00172 -0.00024 0.00046 0.00403 -0.00011 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 N 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 1 -2.4487 -0.9787 -0.5334 2.6905 -204.9391 -176.2280 -158.4467 -16.4704 -0.5946 8.5923 -25.0678 3.6433 21.4245 -16.4704 -0.5946 8.5923 -577.2092 13.5303 11.2554 -83.8066 -10.8948 19.7768 -81.1832 4.1651 -12.5899 33.9569 -28155.8866 -3373.3949 -1582.7892 -649.7680 361.7775 237.6015 187.3736 504.2904 123.8544 -4658.8958 -4182.7573 -806.7842 236.7435 252.2090 43.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.7112999999997 AuxInfo=1/0/N:28,27,25,26,24,23,22,16,17,14,15,6,7,8,9,10,13,21,19,12,11,20,18,1,4,5,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.3,23.3/rA:53ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s3;s1s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3303266 0.0445981 0.0422714 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= 304 304 304 304 304 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 124913 LenC2= 18047 LenP2D= 54334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.28D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 301 301 301 301 301 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1609.39750907391 -1609.51742602814 -0.119916954231 -1609.76267362839 -0.245247600248 -1609.76287140915 -0.000197780757 -1609.80318113359 -0.040309724446 -1609.80597824246 -0.002797108867 -1609.80610326226 -0.000125019806 -1609.80612711626 -0.000023853999 -1609.80570945276 0.000417663498 -1609.80571943737 -0.000009984604 -1609.80571488279 0.000004554581 -1609.80572064427 -0.000005761480 -1609.80572076364 -0.000000119371 -1609.80572076855 -0.000000004913 -1609.80572076890 -0.000000000347 -1609.80572076890 -0.000000000005 -1609.80572076889 0.000000000011 -1609.80572077 17 1.603607254591e+03 -8.763354216185e+03 3.052996780615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. -9.63388083e-01 -3.85064783e-01 -2.09862016e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042821948 0.021629010 -0.004595697 -0.011152553 -0.018159200 0.005810523 0.002773889 -0.006691371 0.005927021 0.009315984 -0.015864813 0.006311431 -0.012086070 0.008984456 -0.008888107 -0.004853561 0.008341420 -0.006515294 -0.006653961 0.009147001 -0.005802749 0.007190078 -0.008901929 0.004382269 0.006334899 -0.005492864 0.007744712 -0.000813795 0.010609735 -0.004414231 0.007999954 -0.008619385 -0.008454625 -0.008628918 -0.010276329 0.004962468 0.008606478 0.007253436 0.010525382 -0.006021405 -0.000332447 0.002837292 -0.004815069 -0.003726330 -0.002243342 0.001365736 0.004695204 0.003753450 0.003188784 -0.001310679 -0.005124662 -0.010056845 0.004778881 0.018024337 -0.020357006 -0.010635279 0.002410778 0.006594293 -0.005504817 -0.002376221 -0.008471981 0.009205454 -0.006967636 0.000157383 0.001811406 -0.010407976 0.013784815 -0.011854133 -0.004897315 -0.011087599 0.008738366 0.006811562 0.009081050 -0.005781445 -0.011611098 0.002130453 0.000949011 -0.014865238 -0.009935113 0.007392256 0.008322853 -0.005521714 0.001949410 0.015904800 0.000309745 0.002177066 0.002635576 0.001458276 0.000057855 0.003010575 0.001963639 -0.003055013 -0.001165625 0.002962912 -0.001092988 -0.002575048 -0.007899709 0.001210558 0.005769497 -0.000560480 0.000562849 0.001517915 0.000203516 -0.001265630 -0.001042030 -0.005413654 -0.006320250 -0.005357266 -0.000082341 0.005821031 0.001114592 0.002006906 0.001957053 0.001705598 0.003597639 0.003772916 -0.007438770 0.001901793 -0.005460043 -0.001714271 0.002406910 -0.002584367 -0.000192797 0.001751006 0.002250362 0.001177933 0.002478128 0.000162000 -0.001977889 -0.006417798 0.003111901 0.001968027 0.001011761 0.001797234 0.001394461 0.001751635 -0.000266150 -0.001765324 0.004898489 -0.004154059 -0.001926397 0.000618044 -0.000638347 0.001320970 -0.003180822 0.003538382 -0.003319790 -0.000301214 0.000972968 -0.003532365 -0.003211176 0.003438841 -0.002555710 0.000086923 -0.001039482 0.005135072 -0.003230285 0.002711286 0.001248377 0.042821948 0.007423341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1609.82392637999 -1609.82393539066 -0.000009010672 -1609.82387553232 0.000059858342 -1609.82387673860 -0.000001206286 -1609.82387756121 -0.000000822610 -1609.82388416356 -0.000006602348 -1609.82388466072 -0.000000497163 -1609.82388467557 -0.000000014847 -1609.82388467580 -0.000000000234 -1609.82388467594 -0.000000000141 -1609.82388467594 0.000000000005 -1609.82388468 11 1.602730767960e+03 -8.686839978477e+03 3.015111503379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692792 -18.803815 -18.763417 -14.023539 -14.008567 -9.971413 -9.962899 -9.959533 -9.953706 -9.953041 -9.940551 -9.939939 -9.935633 -9.935095 -9.932992 -9.920517 -9.920246 -9.916310 -9.915805 -9.912086 -9.911013 -9.909903 -9.909899 -9.909405 -9.908623 -9.908271 -9.907466 -9.903844 -9.171806 -6.997504 -6.983780 -6.983646 -0.979899 -0.932351 -0.884362 -0.848420 -0.797549 -0.796150 -0.750716 -0.748253 -0.722754 -0.713119 -0.700125 -0.685002 -0.679181 -0.675269 -0.654389 -0.636805 -0.608174 -0.604423 -0.567155 -0.562524 -0.554423 -0.549468 -0.536555 -0.530920 -0.509041 -0.495337 -0.484163 -0.471339 -0.466699 -0.452945 -0.442895 -0.437807 -0.434632 -0.429970 -0.428173 -0.423894 -0.410747 -0.404769 -0.402368 -0.398619 -0.393221 -0.386961 -0.385545 -0.383825 -0.378130 -0.362494 -0.361625 -0.357891 -0.350867 -0.341491 -0.338445 -0.337315 -0.333787 -0.326307 -0.321199 -0.317258 -0.316026 -0.308195 -0.304795 -0.301154 -0.290477 -0.289104 -0.284614 -0.282786 -0.259862 -0.238521 -0.236467 -0.233591 -0.226470 -0.225633 -0.187646 -0.184657 -0.170780 -0.069015 -0.045458 -0.045115 -0.029765 -0.006052 -0.005100 0.020908 0.046448 0.062553 0.066131 0.068156 0.085170 0.086287 0.088173 0.091245 0.095211 0.101815 0.105773 0.107479 0.111750 0.118307 0.120238 0.126719 0.129345 0.131001 0.134206 0.134403 0.136639 0.142514 0.148688 0.152307 0.153421 0.160543 0.162204 0.166062 0.168389 0.170000 0.175098 0.178014 0.185489 0.191773 0.195628 0.198551 0.205257 0.207436 0.215327 0.217455 0.220705 0.228874 0.231321 0.240215 0.245215 0.249731 0.257041 0.262707 0.265623 0.270062 0.275852 0.278094 0.283525 0.291395 0.298123 0.300118 0.300838 0.306633 0.311243 0.317974 0.327913 0.329278 0.333557 0.337397 0.337949 0.342854 0.345427 0.347272 0.352778 0.356013 0.357930 0.360140 0.362966 0.367774 0.371764 0.376778 0.380041 0.383921 0.387713 0.389583 0.393663 0.395089 0.398454 0.400738 0.406835 0.408478 0.416182 0.419693 0.420245 0.422098 0.425312 0.434426 0.437655 0.448730 0.450369 0.459402 0.459696 0.463159 0.471819 0.478119 0.483716 0.495363 0.498426 0.501907 0.507893 0.515671 0.524555 0.549381 0.565871 0.569815 0.582790 0.588534 0.595898 0.599578 0.609275 0.618543 0.625835 0.627999 0.631357 0.640333 0.651640 0.674269 0.679624 0.696693 0.703129 0.718747 0.719940 0.727888 0.735708 0.762707 0.772837 0.789582 0.795349 0.800136 0.809472 0.821716 0.833107 0.854825 0.866201 0.875875 0.880249 0.886793 0.897008 0.908459 0.931495 0.940054 0.941324 0.954922 0.957527 0.961623 0.965166 0.976180 0.982376 0.990340 0.995605 1.001565 1.013814 1.019739 1.031272 1.033846 1.040796 1.051291 1.055810 1.087693 1.099372 1.105924 1.107109 1.124316 1.134460 1.147547 1.153946 1.162731 1.174033 1.184152 1.189398 1.221370 1.224007 1.237689 1.264342 1.265297 1.292823 1.303077 1.310080 1.339694 1.348957 1.404115 1.441705 1.454479 1.476823 1.518382 1.545162 1.572947 1.706788 1.799003 5.884974 5.915803 5.919649 8.814672 22.258205 22.282177 22.470802 22.472766 22.511686 22.533531 22.558407 22.561590 22.566860 22.571726 22.584673 22.605752 22.620864 22.627632 22.645456 22.655629 22.666043 22.688694 22.694016 22.721076 22.760085 22.771124 22.790014 31.525363 31.560814 41.510077 41.557210 217.716115 137.016920 29.116176 29.118459 22.047275 22.049314 15.955496 15.958656 15.957409 15.956481 15.957237 15.957355 15.957424 15.957438 15.957074 15.957059 15.953796 15.952886 15.954988 15.954823 15.955661 15.954865 15.954395 15.954827 15.955785 15.955569 15.954710 15.954643 15.954477 21.398095 20.479192 20.497584 20.497383 2.498206 2.534996 1.707768 1.817660 1.938365 1.522656 2.191553 1.571635 1.677868 1.457805 1.674752 1.604628 1.726976 1.752017 1.752784 1.766662 1.675346 1.487137 1.530657 1.516289 1.491714 1.648359 1.525940 1.469495 1.310066 1.150018 1.426135 1.495112 1.277896 1.300348 1.332926 1.270379 1.196751 1.387863 1.379002 1.293982 1.432148 1.340973 1.299076 1.325221 1.572974 1.207367 1.283933 1.371321 1.340304 1.265174 1.366331 1.147208 1.221616 1.214344 1.402534 1.399335 1.696206 1.188103 1.515606 1.523267 1.672922 1.298761 1.507699 1.489059 1.682695 1.845311 1.977367 1.222523 2.370198 1.816297 1.456136 1.147483 2.173241 1.220732 1.511489 1.622680 1.672553 1.450213 1.368960 1.429431 1.629147 2.632525 1.522943 1.915937 1.620165 1.569059 1.767547 1.308843 1.276161 1.335140 1.421459 1.353147 1.474874 1.394951 1.224866 1.407736 1.343754 1.522354 1.344434 1.302890 1.227284 1.353876 1.656222 1.386045 1.326077 1.360741 1.406070 1.423231 1.318390 1.310101 1.404905 1.501174 1.446393 1.622279 1.621268 1.521329 1.427687 1.228710 1.487190 1.479013 1.461458 1.216868 1.650858 1.255748 1.610419 1.351855 1.187239 1.845116 1.172494 1.389278 1.328597 1.715514 1.624312 1.527373 1.640705 1.436603 1.487165 1.546146 1.661369 1.534445 1.711851 1.394408 1.557363 1.571935 1.907373 1.599392 1.549130 1.764616 1.502680 1.638467 1.744568 1.526393 1.733977 1.709060 1.849560 1.822381 1.887221 2.012597 1.955902 1.622800 1.600549 1.788259 1.682219 1.859472 2.011622 2.051690 1.960072 1.993367 1.758621 1.928476 1.657073 1.757304 1.826980 2.359083 1.850733 2.144792 2.142006 1.824418 1.974576 1.988108 1.910846 2.090173 2.284630 1.944085 2.172430 2.105269 1.892610 1.869192 2.008375 2.130707 2.375045 2.269485 2.033188 2.209824 2.196329 2.156898 2.177192 2.171206 2.423124 2.879699 2.720249 2.692733 2.730490 2.445386 2.425656 2.347432 2.408609 2.622865 2.805903 2.754572 2.583318 2.575820 2.466625 2.510303 1.926242 2.523643 2.766596 2.391156 2.599494 2.718690 2.787261 2.501142 2.644682 2.861960 2.863764 2.810996 2.851158 2.888237 2.745691 2.954823 2.854074 2.956578 2.872754 2.953114 2.860924 2.951193 2.922730 3.002254 2.997993 2.978901 2.969175 2.798541 2.939837 2.789877 2.899526 2.905705 2.859468 2.806053 2.691657 2.717204 2.727909 3.319479 2.663255 2.743995 2.673710 2.789137 2.684318 2.649806 2.778331 3.030036 2.735126 2.774192 2.755069 2.924151 3.031450 2.849256 2.743787 2.858919 2.814929 3.012569 2.916878 3.007763 2.953692 2.965384 4.115797 4.069661 4.803575 5.411945 16.519932 16.516276 16.580906 34.859039 57.410568 57.408667 57.407272 57.407469 57.406406 57.408798 57.406413 57.410403 57.407669 57.399361 57.397078 57.404867 57.386050 57.392638 57.381559 57.402345 57.390374 57.401229 57.396886 57.400259 57.389673 57.382285 57.377328 80.073018 80.070145 105.848826 105.841548 561.916615 1.602730767960D+03 PT70732.900S 2018-02-20T00:23:32.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 N 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 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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 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 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 N 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 0.74383 1.22403 0.97447 1.01055 1.08558 0.92867 1.78564 1.79937 1.80264 0.22875 0.22784 0.22774 0.70431 0.87743 0.91748 0.64769 0.91195 0.97915 1.13235 0.85947 0.94423 0.92350 1.00135 1.11259 1.32302 0.23679 0.40597 0.51449 1.13229 0.85941 0.93819 0.91033 1.08433 1.17802 1.17557 0.27329 0.36260 0.39459 1.15941 0.83088 0.82956 0.76245 0.94532 1.08501 0.97812 0.12426 0.27092 0.11818 1.15916 0.83108 0.81205 0.74484 0.94997 1.13005 0.99339 0.09077 0.31472 0.14811 1.17433 0.81416 0.73255 0.62244 0.86367 0.88450 0.88517 0.10694 0.13484 0.14063 1.17432 0.81413 0.72958 0.64584 0.89232 0.90296 0.84101 0.11086 0.14329 0.11744 1.17430 0.81415 0.73127 0.64244 0.90344 0.89905 0.83794 0.11147 0.14763 0.12230 1.17429 0.81419 0.73011 0.64731 0.87013 0.89919 0.87559 0.09742 0.16089 0.13803 1.17432 0.81414 0.73327 0.63221 0.82656 0.86253 0.94770 0.05847 0.11923 0.20521 1.17443 0.81397 0.74162 0.56547 0.81980 0.82369 0.90317 0.04936 0.07148 0.16127 1.17441 0.81411 0.76666 0.30325 0.83958 0.86947 0.85922 -0.05878 -0.08859 0.03449 1.17441 0.81410 0.74780 0.61715 0.78486 0.90320 0.90289 0.08769 0.16431 0.10483 1.17432 0.81412 0.74675 0.53864 0.91126 0.86341 0.85815 0.07736 0.13566 0.24031 1.17433 0.81413 0.74790 0.52958 0.88701 0.88740 0.85510 0.07693 0.19712 0.19760 1.17438 0.81406 0.75185 0.53486 0.89067 0.89264 0.83181 -0.00024 0.18419 0.14684 1.17439 0.81408 0.75304 0.52498 0.91329 0.86217 0.83891 0.10225 0.05510 0.18346 1.17443 0.81385 0.77385 0.30847 0.84166 0.79581 0.89711 -0.00788 0.10019 0.03854 1.17446 0.81404 0.74527 0.64803 0.76669 0.88574 0.89157 -0.00637 0.05886 0.14036 1.17430 0.81378 0.74923 0.49107 0.86724 0.83930 0.91492 -0.00270 0.07591 -0.05789 1.17437 0.81383 0.75697 0.44130 0.86923 0.82061 0.91303 -0.08678 0.00366 -0.13970 1.17429 0.81415 0.74466 0.53811 0.89698 0.85178 0.89607 0.18974 0.21089 0.06822 1.17437 0.81401 0.75270 0.54335 0.88190 0.82671 0.90526 0.15329 0.22262 0.10110 1.17435 0.81406 0.74965 0.55081 0.88319 0.83795 0.90171 0.20806 0.23565 0.09952 1.17440 0.81411 0.75239 0.53764 0.86591 0.81236 0.92748 0.05883 0.14691 0.14849 1.17438 0.81401 0.75287 0.54962 0.86718 0.82377 0.92121 0.15388 0.22188 0.14226 1.17441 0.81415 0.75402 0.52936 0.86432 0.81299 0.92776 0.05889 0.14171 0.15911 1.17441 0.81415 0.75503 0.52718 0.87677 0.81532 0.91223 0.16943 0.17384 0.02011 0.51554 0.27117 0.50950 0.29741 0.50921 0.29417 0.51666 0.27216 0.51735 0.27585 0.51051 0.27342 0.51051 0.27790 0.51491 0.26554 0.51332 0.27129 0.51011 0.26519 0.51651 0.27274 0.51132 0.27379 0.50920 0.24907 0.51781 0.24281 0.51697 0.26004 0.48171 0.15905 0.51245 0.23885 0.51237 0.23849 0.51659 0.23364 0.51435 0.22861 0.51551 0.24644 0.51615 0.25911 0.51584 0.24590 0.51610 0.25565 0.51604 0.25628 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.077132 -0.453744 -0.308634 -0.104100 -0.174147 -0.359233 -0.371743 -0.384000 -0.407138 -0.373639 -0.124251 0.486204 -0.301230 -0.359972 -0.367093 -0.221054 -0.221666 0.263959 -0.118659 0.134834 0.433480 -0.384899 -0.375308 -0.454937 -0.238528 -0.421062 -0.236715 -0.238476 0.213290 0.193081 0.196624 0.211178 0.206793 0.216070 0.211591 0.219551 0.215387 0.224704 0.210745 0.214893 0.241737 0.239376 0.222996 0.359232 0.248708 0.249141 0.249774 0.257033 0.238044 0.224743 0.238262 0.228249 0.227682 0.00000 -1.08950260e+00 -2.73217575e-01 -2.27850893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7692 -0.6944 -0.5791 2.9131 -210.6510 -176.1612 -161.3322 -19.9825 0.3513 7.9867 -27.9362 6.5536 21.3826 -19.9825 0.3513 7.9867 -708.0493 23.6140 16.0032 -61.2054 -14.0235 34.5845 -98.3584 5.3248 -17.8760 44.6404 -31365.6371 -3056.9819 -1542.3594 -765.6410 514.3185 518.0968 225.0950 688.4754 145.6184 -5028.0360 -4680.7258 -751.0343 270.1131 328.1895 97.6663 0 -1609.8238847 4.394E-9 6.875E-6 -20.769857,4.8724186,15.8974385,-14.8565069,0.261198,5.9378964 C01 [X(C23H25Cl1N2O2)] -1.0895026 -0.2732176 -0.2278509 @ 0.000012075 0.000002809 -0.000010051 0.000000654 -0.000003982 0.000005633 -0.000006398 -0.000003506 -0.000004784 -0.000005421 0.000000238 0.000017760 0.000024876 0.000023099 -0.000006166 -0.000001376 -0.000000816 0.000006141 0.000000377 -0.000008629 -0.000010480 -0.000001900 -0.000008523 0.000000006 -0.000013376 0.000004761 -0.000000137 0.000013418 0.000004106 0.000004097 -0.000005254 0.000011825 0.000014731 -0.000019374 0.000006637 0.000021257 -0.000000344 0.000005784 -0.000001114 -0.000000082 -0.000018146 -0.000016509 0.000005995 -0.000008483 -0.000016725 -0.000007701 0.000005403 -0.000001042 0.000017590 -0.000000086 -0.000005618 0.000003839 0.000000150 0.000000090 -0.000014543 -0.000022326 -0.000008457 0.000000938 0.000001663 0.000005441 0.000001133 -0.000000490 0.000000689 0.000002548 -0.000008980 0.000002907 -0.000000001 0.000005567 0.000000615 0.000001313 -0.000000666 -0.000003159 -0.000003715 -0.000000919 -0.000000635 -0.000001489 0.000002827 0.000001604 0.000001430 0.000002118 0.000002470 -0.000000597 0.000004157 -0.000001276 -0.000003450 -0.000007053 -0.000003701 -0.000000958 0.000005898 0.000002114 0.000001748 0.000002094 0.000004969 0.000001347 0.000006596 0.000004331 0.000002579 -0.000010866 -0.000007597 -0.000001397 0.000000099 0.000003712 0.000006067 -0.000000362 -0.000004214 -0.000009987 -0.000005274 0.000009109 -0.000000946 -0.000002375 0.000001159 0.000000736 0.000000805 0.000001281 0.000000217 -0.000001990 -0.000001568 0.000005981 0.000000132 0.000005239 -0.000002148 0.000001618 -0.000008198 -0.000000715 0.000008895 -0.000000432 0.000001711 -0.000000788 0.000001830 -0.000004590 0.000004214 0.000003590 -0.000001786 -0.000002020 -0.000005607 -0.000003484 -0.000002584 -0.000001554 0.000001043 -0.000000665 0.000000244 0.000000009 0.000004215 0.000002126 0.000000006 -0.000003345 -0.000001763 -0.000001129 -0.000003165 -0.000000834 0.000000317 0.000000369 -0.000000255 0.000003112 0.000005342 0.000000567 0.000001101 0.000004616 -0.000001838 371.7112999999997 AuxInfo=1/0/N:28,27,25,26,24,23,22,16,17,14,15,6,7,8,9,10,13,21,19,12,11,20,18,1,4,5,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.3,23.3/rA:53ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s3;s1s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000260309 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H25ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.7112999999997 0 1 AuxInfo=1/0/N:28,27,25,26,24,23,22,16,17,14,15,6,7,8,9,10,13,21,19,12,11,20,18,1,4,5,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.3,23.3/rA:53ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s3;s1s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1497.inp" -scrdir="/scratch/" chk=000260309-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 000260309 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000188 0.000059 0.069875 0.023741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2459.1738255086 338 784 338 105 105 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 53 53 53 1.00e+00 60 F C23H25ClN2O2 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 0 371.7112999999997 AuxInfo=1/0/N:28,27,25,26,24,23,22,16,17,14,15,6,7,8,9,10,13,21,19,12,11,20,18,1,4,5,2,3/E:(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.3,19.3,20.3,22.3,23.3/rA:53ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s14;s15;s3;s1s16s17;s18;s20;s18;s20;s21;s22s24;s21;s23;s26s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s16;s17;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3303266 0.0445981 0.0422714 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= 24753 NPrTT= 124913 LenC2= 18047 LenP2D= 54334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.28D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 299 301 301 301 301 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1609.43638900924 -1609.54158004487 -0.105191035628 -1609.77296354347 -0.231383498608 -1609.76701754396 0.005945999515 -1609.81957268706 -0.052555143100 -1609.82282401408 -0.003251327020 -1609.82301251291 -0.000188498829 -1609.82304910437 -0.000036591463 -1609.82373253974 -0.000683435364 -1609.82374108741 -0.000008547677 -1609.82373650544 0.000004581979 -1609.82374261916 -0.000006113722 -1609.82374274519 -0.000000126037 -1609.82374274870 -0.000000003507 -1609.82374274885 -0.000000000148 -1609.82374274892 -0.000000000067 -1609.82374274896 -0.000000000040 -1609.82374275 17 1.602731434384e+03 -8.686840730499e+03 3.015111727858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 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= 600000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 6.74D+02 1.27D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.82D+02 1.84D+00. 159 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 9.71D-01 1.43D-01. 159 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.04D-03 4.25D-03. 104 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.56D-07 3.77D-05. 9 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.71D-11 3.87D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 5.08D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 752 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.735 -4.854 228.001 39.628 -4.591 247.260 618.852 8.600 416.549 101.843 -21.475 511.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8637.100S 2018-02-20T00:59:40.000+01:00 -100.69279 -18.80382 -18.76341 -14.02354 -14.00856 -9.97139 -9.96290 -9.95953 -9.95370 -9.95304 -9.94055 -9.93994 -9.93563 -9.93509 -9.93299 -9.92052 -9.92024 -9.91631 -9.91580 -9.91208 -9.91101 -9.90990 -9.90990 -9.90940 -9.90862 -9.90827 -9.90746 -9.90384 -9.17181 -6.99750 -6.98378 -6.98365 -0.97990 -0.93235 -0.88436 -0.84842 -0.79755 -0.79614 -0.75071 -0.74824 -0.72275 -0.71312 -0.70012 -0.68500 -0.67918 -0.67527 -0.65439 -0.63681 -0.60817 -0.60442 -0.56715 -0.56252 -0.55442 -0.54947 -0.53655 -0.53092 -0.50904 -0.49533 -0.48415 -0.47133 -0.46669 -0.45294 -0.44290 -0.43781 -0.43463 -0.42996 -0.42817 -0.42390 -0.41075 -0.40477 -0.40237 -0.39862 -0.39322 -0.38696 -0.38555 -0.38383 -0.37813 -0.36250 -0.36162 -0.35790 -0.35087 -0.34149 -0.33845 -0.33732 -0.33379 -0.32631 -0.32120 -0.31726 -0.31603 -0.30820 -0.30480 -0.30115 -0.29048 -0.28911 -0.28461 -0.28279 -0.25986 -0.23852 -0.23646 -0.23359 -0.22647 -0.22563 -0.18764 -0.18465 -0.17078 -0.06902 -0.04546 -0.04510 -0.02977 -0.00605 -0.00511 0.02091 0.04645 0.06255 0.06614 0.06816 0.08517 0.08628 0.08817 0.09125 0.09522 0.10181 0.10577 0.10748 0.11175 0.11830 0.12024 0.12672 0.12935 0.13100 0.13421 0.13441 0.13664 0.14251 0.14869 0.15231 0.15343 0.16054 0.16221 0.16606 0.16839 0.17001 0.17510 0.17801 0.18549 0.19177 0.19563 0.19855 0.20527 0.20743 0.21532 0.21745 0.22070 0.22887 0.23133 0.24022 0.24523 0.24976 0.25702 0.26272 0.26563 0.27007 0.27585 0.27810 0.28350 0.29140 0.29810 0.30009 0.30083 0.30663 0.31126 0.31799 0.32793 0.32930 0.33358 0.33741 0.33795 0.34284 0.34546 0.34727 0.35279 0.35602 0.35795 0.36011 0.36300 0.36777 0.37177 0.37676 0.38004 0.38392 0.38771 0.38958 0.39365 0.39503 0.39844 0.40074 0.40686 0.40849 0.41615 0.41967 0.42025 0.42209 0.42530 0.43443 0.43767 0.44873 0.45038 0.45940 0.45972 0.46315 0.47182 0.47813 0.48375 0.49539 0.49846 0.50192 0.50789 0.51570 0.52457 0.54939 0.56592 0.56990 0.58278 0.58854 0.59591 0.59958 0.60927 0.61856 0.62585 0.62797 0.63139 0.64036 0.65164 0.67428 0.67961 0.69667 0.70313 0.71879 0.71998 0.72788 0.73572 0.76271 0.77280 0.78959 0.79538 0.80017 0.80950 0.82172 0.83311 0.85482 0.86621 0.87590 0.88025 0.88679 0.89702 0.90846 0.93149 0.94006 0.94134 0.95490 0.95750 0.96163 0.96516 0.97618 0.98233 0.99033 0.99559 1.00156 1.01380 1.01975 1.03126 1.03387 1.04078 1.05129 1.05583 1.08770 1.09937 1.10593 1.10710 1.12430 1.13445 1.14755 1.15396 1.16279 1.17403 1.18414 1.18940 1.22143 1.22402 1.23770 1.26434 1.26531 1.29283 1.30305 1.31008 1.33969 1.34896 1.40411 1.44171 1.45446 1.47682 1.51837 1.54518 1.57297 1.70678 1.79900 5.88501 5.91584 5.91967 8.81469 22.25821 22.28218 22.47081 22.47277 22.51169 22.53353 22.55841 22.56159 22.56686 22.57173 22.58468 22.60576 22.62087 22.62763 22.64546 22.65564 22.66605 22.68870 22.69401 22.72108 22.76009 22.77112 22.79002 31.52537 31.56081 41.51008 41.55721 217.71612 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.077102 -0.453765 -0.308661 -0.104061 -0.174150 -0.359303 -0.371932 -0.383993 -0.406926 -0.373458 -0.124292 0.486106 -0.301236 -0.360060 -0.366904 -0.220983 -0.221635 0.264012 -0.118753 0.134873 0.433661 -0.384805 -0.375432 -0.454962 -0.238535 -0.421127 -0.236721 -0.238459 0.213302 0.193055 0.196680 0.211186 0.206792 0.216050 0.211557 0.219510 0.215308 0.224685 0.210765 0.214893 0.241756 0.239393 0.222964 0.359214 0.248678 0.249123 0.249699 0.257044 0.238042 0.224734 0.238277 0.228237 0.227658 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 N N C C C C C C C C C C C C C C C C C C C C C C C -0.077102 -0.094551 -0.308661 -0.104061 -0.174150 0.047053 0.035935 0.038848 0.024141 0.066536 0.086474 0.486106 0.155413 -0.120667 -0.143940 0.027695 0.027488 0.264012 -0.118753 0.134873 0.433661 -0.135107 -0.118388 -0.216920 -0.013801 -0.182850 -0.008483 -0.010801 0.00000 -1.06249510e+00 2.32362196e-01 3.61013025e-01 3.92735346e+02 -4.85421497e+00 2.28001262e+02 3.96276988e+01 -4.59135427e+00 2.47259873e+02 -13.0060 -1.5334 -0.0007 0.0019 0.0024 3.8038 11.1293 11.9850 19.5653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7414 11.4723 18.6826 29.7346 50.2676 54.2722 63.8070 66.9396 93.3408 121.5689 139.5915 151.1997 160.5167 183.4190 202.8625 215.8209 238.1788 243.2126 262.7004 264.9959 302.2110 327.6780 333.5050 346.0246 391.0068 412.6569 418.9293 422.0467 423.3136 443.8926 446.7136 469.3898 473.0298 476.7560 481.7833 509.8218 517.9217 544.5744 571.8959 577.5433 614.5579 625.8883 639.7147 645.7267 695.9086 720.3767 732.5421 741.0840 779.5366 780.6970 781.7407 799.3809 805.4297 808.0892 844.1582 847.1003 856.9595 866.2544 891.1777 906.8756 919.2473 926.1871 942.1540 953.6540 959.5784 961.4527 974.2928 983.3516 993.7458 1001.4841 1022.2798 1040.7174 1051.1304 1059.0872 1062.8231 1073.6780 1081.0191 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