Gaussian 09 GINC-KIMIK2020 CBGUSER 000020090 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 359.70389999999975 0 1 AuxInfo=1/0/N:27,25,26,23,24,21,18,10,11,7,8,9,12,19,16,20,22,15,13,14,17,1,4,6,3,5,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:50ClO1NNNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s5s9;s5;s2s5;s13;s6s14;s6s15;s13;s15;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5212.inp" -scrdir="/scratch/" chk=000020090.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000020090 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 22 14 7 8 9 10 11 40 12 13 14 16 17 10 28 29 11 30 31 12 32 33 34 35 36 37 38 39 15 18 16 17 19 41 42 20 21 43 22 44 23 24 22 45 25 46 26 47 27 48 27 49 50 1.7203 1.2337 1.4686 1.4685 1.4616 1.4646 1.4647 1.0194 1.4629 1.4377 1.3999 1.4476 1.2901 1.5308 1.0983 1.0932 1.5307 1.0966 1.0984 1.5216 1.0946 1.0984 1.0976 1.0956 1.0955 1.0976 1.0969 1.0928 1.4105 1.4091 1.508 1.4934 1.4069 1.0956 1.0956 1.4916 1.3972 1.0863 1.3914 1.0883 1.3896 1.3896 1.3879 1.0871 1.3949 1.0859 1.3949 1.0864 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 10 11 12 12 13 16 3 3 3 10 10 28 3 3 3 11 11 30 3 3 3 12 12 32 4 4 4 7 7 34 4 4 4 8 8 36 5 5 5 9 9 38 5 5 15 2 2 5 13 13 17 6 6 6 14 14 41 6 6 15 13 13 21 15 15 22 17 17 23 18 18 22 1 1 19 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 3 3 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 8 9 9 11 40 40 13 14 14 17 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 15 18 18 5 16 16 17 19 19 14 41 42 41 42 42 15 20 20 21 43 43 22 44 44 23 24 24 22 45 45 19 21 21 25 46 46 26 47 47 27 48 48 27 49 49 26 50 50 110.6015 110.8179 110.8173 110.0585 109.5392 109.5361 118.0399 117.9402 123.9525 117.7129 110.7221 111.0532 111.9696 109.7654 105.37 107.7646 110.7307 109.8364 110.8938 108.3593 109.5544 107.3723 110.3358 109.8403 109.242 113.1727 107.9827 106.1065 111.7008 109.8975 108.6805 110.2965 109.1885 106.9432 111.7058 108.749 109.9119 109.1553 110.2385 106.948 111.2293 109.9272 106.3503 108.757 115.1021 105.2519 123.1147 119.3539 117.528 124.3369 119.3562 116.2568 122.5609 120.4714 116.8953 106.6 114.0147 109.0505 112.1737 108.5534 106.3322 124.0261 117.0621 118.9074 121.5847 122.087 116.2652 120.5879 120.3958 119.0162 119.609 119.6192 120.7718 120.0735 119.0767 120.8439 120.202 120.1386 119.6569 119.6136 122.4019 117.9487 119.6032 121.7088 118.6856 119.9991 120.0161 119.9831 120.0062 120.0126 119.9812 120.006 119.9957 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 40 40 40 10 10 10 40 40 40 13 13 13 14 14 14 12 12 14 14 12 12 13 13 17 17 17 16 16 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 5 5 18 18 5 5 15 15 2 2 2 5 5 5 13 13 19 19 13 13 17 17 6 6 15 15 13 13 43 43 15 15 44 44 17 17 24 24 17 17 23 23 18 18 45 45 20 20 46 46 20 20 47 47 23 23 48 48 24 24 49 49 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 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 12 12 12 13 13 13 13 14 14 14 14 16 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 28 29 10 28 29 11 30 31 11 30 31 12 32 33 12 32 33 7 34 35 7 34 35 8 36 37 8 36 37 9 38 39 9 38 39 15 18 15 18 2 16 2 16 14 41 42 15 20 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 5 38 39 5 38 39 5 38 39 17 19 17 19 21 43 21 43 6 41 42 6 41 42 6 20 6 20 22 44 22 44 23 24 23 24 22 45 22 45 1 21 1 21 25 46 25 46 26 47 26 47 1 19 1 19 27 48 27 48 27 49 27 49 26 50 26 50 25 50 25 50 56.2736 -65.9378 173.5439 179.5798 57.3685 -63.1499 -56.2643 -175.9048 65.5753 -179.5709 60.7885 -57.7313 61.6005 -63.8408 -179.8381 -175.2177 59.341 -56.6562 55.9336 -66.8236 176.4626 176.4196 53.6624 -63.0515 -55.9221 -176.4581 66.7747 -176.4099 63.0541 -53.7131 58.128 178.643 -67.9058 -124.7378 -4.2227 109.2284 -151.5094 27.8042 31.5429 -149.1435 8.3734 -169.0293 -174.676 7.9212 73.9537 -50.377 -169.0323 0.7411 -178.4856 -56.6139 65.9154 -176.8456 66.3471 -171.1235 -53.8845 -177.867 -55.3377 61.9013 56.5905 176.8888 -65.9198 177.114 -62.5877 54.6037 -66.0317 54.2666 171.458 178.7916 57.5891 -60.1784 -57.6791 -178.8816 63.351 59.4633 -61.7393 -179.5067 6.2561 -176.9331 -173.0691 3.7417 177.8735 0.871 -2.7748 -179.7774 104.6374 -129.9063 -12.7061 -77.8231 47.6332 164.8334 -46.6367 132.5766 136.4453 -44.3414 -2.3348 177.5244 174.6515 -5.4894 149.2665 -30.7507 -30.0014 149.9814 0.329 -178.7943 177.4972 -1.6261 -179.6312 -0.2078 0.5077 179.9312 179.9953 -2.2248 0.0127 177.7925 -179.9867 -0.5504 -0.0041 179.4323 -179.3713 1.2048 -0.2637 -179.6876 -0.015 179.5071 -177.893 1.6291 -0.0023 179.9033 -179.4557 0.45 0.0088 179.9103 -179.5135 0.388 -0.0001 -179.9016 -179.9058 0.1927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 300 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 18756 LenP2D= 57473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.99D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00225 0.00372 0.00688 0.00740 0.00959 0.00987 0.01047 0.01213 0.01560 0.01668 0.01748 0.01784 0.01887 0.02003 0.02036 0.02072 0.02099 0.02143 0.02157 0.02158 0.02161 0.02162 0.02171 0.02185 0.02190 0.02200 0.02211 0.02226 0.02462 0.02592 0.02903 0.03460 0.03989 0.04481 0.04542 0.04785 0.04892 0.05367 0.05521 0.05619 0.05642 0.05800 0.06290 0.06358 0.07277 0.07538 0.08440 0.08658 0.08711 0.08882 0.08995 0.09058 0.09189 0.09357 0.09476 0.11252 0.11913 0.11942 0.12090 0.12632 0.12803 0.15410 0.15731 0.15943 0.15980 0.16000 0.16001 0.16005 0.16018 0.16064 0.16105 0.18240 0.19041 0.20954 0.21516 0.21574 0.22002 0.22026 0.22567 0.23279 0.23746 0.24104 0.24368 0.24754 0.24984 0.24999 0.25803 0.26789 0.28036 0.28899 0.29303 0.29963 0.30353 0.30691 0.31129 0.32552 0.33553 0.33854 0.33902 0.33929 0.33986 0.34043 0.34053 0.34107 0.34131 0.34182 0.34194 0.34243 0.34340 0.34508 0.34645 0.34783 0.35091 0.35141 0.35217 0.35244 0.35262 0.35267 0.35316 0.35730 0.36147 0.36454 0.37307 0.37378 0.38027 0.38936 0.40322 0.41067 0.42361 0.43015 0.43369 0.44348 0.45411 0.46116 0.46343 0.46500 0.46595 0.47204 0.47437 0.48506 0.50390 0.66885 0.89485 RFO step: Lambda=-2.75132234D-08. 1 2 3 0.00171445 0.00000126 0.00000000 0.00000078 0.00000009 0.00000009 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 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 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 3.44311 2.38412 2.80586 2.80835 2.79088 2.79433 2.79693 1.94158 2.81976 2.71064 2.66357 2.79892 2.49505 2.91040 2.11479 2.09049 2.90996 2.08845 2.11306 2.92923 2.11287 2.08634 2.11296 2.08947 2.08894 2.11231 2.08178 2.08059 2.70932 2.68869 2.90199 2.83284 2.69012 2.10133 2.07732 2.82856 2.65664 2.06782 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0.00060 0.00069 0.00053 0.00053 0.00063 -0.00011 -0.00005 -0.00001 0.00004 0.00006 0.00003 -0.00004 -0.00006 0.00019 0.00018 0.00013 0.00000 -0.00001 -0.00006 0.00011 0.00040 0.00006 0.00034 -0.00002 0.00002 0.00003 0.00007 -0.00005 -0.00003 -0.00032 -0.00030 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00006 -0.00005 0.00002 0.00004 0.00000 0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00006 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 3.44314 2.38417 2.80579 2.80820 2.79079 2.79441 2.79701 1.94160 2.81979 2.71060 2.66364 2.79888 2.49504 2.91036 2.11482 2.09048 2.90996 2.08846 2.11309 2.92922 2.11286 2.08634 2.11295 2.08948 2.08894 2.11228 2.08180 2.08054 2.70935 2.68874 2.90195 2.83281 2.69014 2.10135 2.07731 2.82856 2.65662 2.06781 2.64685 2.06630 2.68632 2.68682 2.66489 2.06662 2.66880 2.06975 2.66198 2.06777 2.67110 2.07031 2.67655 2.07046 2.07067 1.93700 1.98089 1.99047 1.95364 1.97002 1.96999 2.10023 2.03232 2.15024 2.06592 1.92308 1.94055 1.90906 1.89663 1.90892 1.88500 1.91807 1.89592 1.94884 1.91369 1.89410 1.89294 1.92603 1.96350 1.90390 1.90983 1.88427 1.87396 1.89992 1.96933 1.90473 1.88498 1.91151 1.89282 1.90334 1.90473 1.96746 1.91058 1.88453 1.89261 1.93673 1.90100 1.90713 1.89654 1.92056 1.90142 2.13338 2.07068 2.07871 2.12486 2.15147 2.00635 2.13505 2.07517 2.07206 1.90394 1.96210 1.89794 1.91084 1.87457 1.91236 2.15084 2.04725 2.08462 2.12211 2.08413 2.07649 2.10115 2.08277 2.09926 2.12408 2.08365 2.07471 2.06918 2.10689 2.10698 2.08356 2.07956 2.12004 2.10314 2.09354 2.08631 2.10389 2.06283 2.11643 2.09777 2.09003 2.09537 2.09867 2.09111 2.09341 2.08815 2.09720 2.09783 1.01518 -1.08875 3.11417 -2.99935 1.17990 -0.90036 -1.01364 -3.10725 1.08919 3.00595 0.91233 -1.17441 1.48230 -0.65610 -2.73355 -2.55941 1.58538 -0.49207 1.03272 -1.05953 3.11819 -3.00496 1.18597 -0.91949 -1.03608 -3.12246 1.05674 3.00158 0.91521 -1.18878 1.74524 -2.45091 -0.37561 -1.42558 0.66145 2.73676 -2.32026 0.79002 0.85261 -2.32029 -0.04833 3.06035 3.06312 -0.11139 1.26633 -0.85666 -2.97741 0.02939 3.13743 -1.00325 1.14055 -3.08449 1.12687 -3.01250 -0.95437 -3.10233 -0.95852 1.09962 1.00426 3.08701 -1.13906 3.08705 -1.11340 0.94372 -1.13135 0.95140 3.00851 -3.06962 1.12387 -0.95667 -0.90004 -2.98974 1.21291 1.13427 -0.95544 -3.03597 -0.07323 3.11458 3.09981 0.00444 -3.11179 0.06249 -0.00051 -3.10941 1.88272 -2.24668 -0.17151 -1.22540 0.92838 3.00355 -0.74587 2.42996 2.34958 -0.75777 -0.00487 3.13141 -3.10193 0.03435 2.70199 -0.39766 -0.47182 2.71171 -0.00303 -3.12710 3.10601 -0.01806 3.13589 0.00133 -0.00035 -3.13491 -3.10491 0.01542 -0.00505 3.11527 3.11066 -0.02158 0.00982 -3.12243 -3.13193 0.00264 -0.00786 3.12671 -0.00353 3.13301 -3.12394 0.01260 -0.00603 3.13465 3.12593 -0.01658 0.00742 -3.13631 -3.12911 0.01035 -0.00266 3.14107 3.13984 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.007434 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.084472e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 22 14 7 8 9 10 11 40 12 13 14 16 17 10 28 29 11 30 31 12 32 33 34 35 36 37 38 39 15 18 16 17 19 41 42 20 21 43 22 44 23 24 22 45 25 46 26 47 27 48 27 49 50 1.822 1.2616 1.4848 1.4861 1.4769 1.4787 1.4801 1.0274 1.4922 1.4344 1.4095 1.4811 1.3203 1.5401 1.1191 1.1062 1.5399 1.1052 1.1182 1.5501 1.1181 1.104 1.1181 1.1057 1.1054 1.1178 1.1016 1.101 1.4337 1.4228 1.5357 1.4991 1.4235 1.112 1.0993 1.4968 1.4058 1.0942 1.4007 1.0934 1.4215 1.4218 1.4102 1.0936 1.4123 1.0953 1.4087 1.0942 1.4135 1.0956 1.4164 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 10 10 11 12 12 13 16 3 3 3 10 10 28 3 3 3 11 11 30 3 3 3 12 12 32 4 4 4 7 7 34 4 4 4 8 8 36 5 5 5 9 9 38 5 5 15 2 2 5 13 13 17 6 6 6 14 14 41 6 6 15 13 13 21 15 15 22 17 17 23 18 18 22 1 1 19 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 3 3 3 4 4 4 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 8 9 9 11 40 40 13 14 14 17 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 15 18 18 5 16 16 17 19 19 14 41 42 41 42 42 15 20 20 21 43 43 22 44 44 23 24 24 22 45 45 19 21 21 25 46 46 26 47 47 27 48 48 27 49 49 26 50 50 110.9743 113.4912 114.0291 111.935 112.8807 112.8799 120.3243 116.4527 123.2008 118.3682 110.1817 111.1825 109.3819 108.672 109.3723 108.0043 109.8975 108.6251 111.6561 109.645 108.5276 108.462 110.3568 112.4949 109.0843 109.4204 107.9672 107.372 108.8602 112.8329 109.1347 107.9968 109.5231 108.45 109.0544 109.1368 112.7283 109.4661 107.9749 108.4351 110.9603 108.9211 109.2687 108.6665 110.0411 108.946 122.233 118.6403 119.103 121.7455 123.2718 114.9538 122.3253 118.9002 118.7231 109.0814 112.4206 108.7428 109.4885 107.4077 109.5689 123.2326 117.2996 119.4407 121.5857 119.4155 118.9728 120.3847 119.3345 120.2801 121.6999 119.3847 118.8728 118.5566 120.7142 120.7215 119.3797 119.15 121.4692 120.5007 119.9536 119.5345 120.5435 118.1934 121.2608 120.1933 119.75 120.0561 120.2448 119.8116 119.9435 119.642 120.161 120.1969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 40 40 40 10 10 10 40 40 40 13 13 13 14 14 14 12 12 14 14 12 12 13 13 17 17 17 16 16 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 5 5 18 18 5 5 15 15 2 2 2 5 5 5 13 13 19 19 13 13 17 17 6 6 15 15 13 13 43 43 15 15 44 44 17 17 24 24 17 17 23 23 18 18 45 45 20 20 46 46 20 20 47 47 23 23 48 48 24 24 49 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 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 12 12 12 13 13 13 13 14 14 14 14 16 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 28 29 10 28 29 11 30 31 11 30 31 12 32 33 12 32 33 7 34 35 7 34 35 8 36 37 8 36 37 9 38 39 9 38 39 15 18 15 18 2 16 2 16 14 41 42 15 20 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 5 38 39 5 38 39 5 38 39 17 19 17 19 21 43 21 43 6 41 42 6 41 42 6 20 6 20 22 44 22 44 23 24 23 24 22 45 22 45 1 21 1 21 25 46 25 46 26 47 26 47 1 19 1 19 27 48 27 48 27 49 27 49 26 50 26 50 25 50 25 58.17 -62.3772 178.4313 -171.88 67.5728 -51.6187 -58.0828 -178.0351 62.4022 172.2513 52.299 -67.2637 84.8835 -37.6304 -156.6577 -146.7198 90.7663 -28.2611 59.1701 -60.7029 178.6634 -172.1557 67.9713 -52.6625 -59.3611 -178.9017 60.55 171.9643 52.4237 -68.1245 99.9461 -140.4746 -21.5653 -81.7107 37.8687 156.7779 -132.9182 45.2935 48.8546 -132.9338 -2.7814 175.3225 175.5095 -6.3866 72.5622 -49.0793 -170.5872 1.6816 179.7754 -57.4872 65.3414 -176.7384 64.5573 -172.6141 -54.6939 -177.7543 -54.9256 62.9946 57.544 176.8803 -65.2615 176.8744 -63.7893 54.0689 -64.8145 54.5218 172.38 -175.9019 64.3667 -54.8444 -51.6023 -171.3338 69.4551 64.9584 -54.773 -173.9841 -4.1895 178.4556 177.6069 0.252 -178.2959 3.5784 -0.0272 -178.1529 107.8614 -128.7358 -9.8343 -70.21 53.1928 172.0943 -42.7415 139.2036 134.6179 -43.437 -0.278 179.4154 -177.7293 1.9641 154.8159 -22.7821 -27.015 155.3871 -0.1741 -179.1709 177.9597 -1.0372 179.674 0.0765 -0.0165 -179.614 -177.8992 0.8809 -0.2893 178.4908 178.2277 -1.2375 0.5615 -178.9037 -179.4478 0.1505 -0.4511 179.1473 -0.2016 179.51 -178.9868 0.7248 -0.3436 179.6047 179.105 -0.9466 0.4249 -179.6979 -179.2858 0.5914 -0.1537 179.9691 179.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.70389999999975 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4.875349 6.879848 1.119100 2.744733 2.825746 2.174383 3.317302 3.834163 5.218356 5.903525 5.864201 7.065098 6.305335 5.411631 6.586959 6.610262 6.186291 6.721526 6.076329 7.768311 6.834958 8.375093 7.962389 0.000000 7.345283 5.559175 2.125696 3.413815 4.086611 6.670789 1.106238 3.404768 2.669260 2.173939 3.884727 2.898328 4.380439 5.286185 5.366343 6.527425 6.138211 4.221504 6.059309 6.793865 5.076803 5.925885 6.443275 8.072217 7.461999 8.905334 8.640382 1.800402 0.000000 10.272511 4.454165 2.116364 3.417976 4.885325 6.516282 3.397164 1.105161 2.672886 3.885017 2.176445 3.835375 6.051403 5.053455 6.805298 6.405950 6.673369 6.760570 8.049011 7.234619 8.002804 8.562145 7.366904 7.977304 8.207240 8.760877 8.871977 3.752870 4.225466 0.000000 9.843056 5.534537 2.164570 2.734153 5.314909 6.798471 2.751967 1.118185 2.840190 3.326241 2.171608 4.317452 6.161655 5.789162 6.721132 7.007419 6.636867 6.811052 7.784952 6.896307 7.855174 8.280405 6.690768 7.715009 7.340853 8.286974 8.119990 2.574352 3.763951 1.803995 0.000000 6.973054 3.907485 2.166749 4.622579 2.694126 4.353656 2.631703 3.040728 1.118080 4.132268 4.402272 2.192115 3.230975 3.541147 3.755802 4.582861 3.934288 3.995685 4.816447 4.454705 5.003381 5.335182 4.350440 5.570183 5.392597 6.416957 6.346384 2.553252 2.755371 3.400533 3.000049 0.000000 8.282964 2.739003 2.113358 4.765049 2.771917 4.317279 3.384579 2.530693 1.104041 4.584481 3.991934 2.162745 3.927422 2.965704 4.590168 4.247399 4.444151 4.862892 5.896044 5.168344 6.104546 6.525351 5.472609 6.005818 6.510749 6.965467 7.194873 3.657337 3.733535 2.272110 2.846774 1.790568 0.000000 9.682333 6.634914 2.754282 2.172540 5.850362 8.565194 2.164783 3.329815 4.071604 1.118130 2.764195 4.390672 6.490926 6.782181 7.615465 8.225839 8.266803 6.310330 8.426214 8.982309 7.267803 8.263739 8.720338 10.161481 9.681235 10.996695 10.783170 3.086418 2.453241 4.125013 4.032343 4.602933 4.818111 0.000000 9.448615 7.670875 3.434207 2.116835 6.532164 9.009622 2.175483 3.883809 4.638472 1.105701 3.402211 5.220491 6.896687 7.617384 7.806679 8.932876 8.480474 6.679407 8.422151 8.941724 7.390112 8.226754 8.401930 10.157813 9.181350 10.811033 10.369629 2.465030 2.523939 4.922311 4.118691 4.758504 5.491350 1.804251 0.000000 11.869236 6.919646 3.431487 2.117843 7.064495 8.900990 3.878812 2.174334 4.644589 3.401713 1.105418 5.798268 8.065878 7.464168 8.861102 8.850689 8.879393 8.517865 9.952620 9.283806 9.640036 10.291604 9.130756 10.085709 9.797000 10.694576 10.564277 4.110897 4.921947 2.531578 2.459973 5.161328 4.629098 3.774711 4.221504 0.000000 11.203086 6.101121 2.748586 2.172199 6.216931 8.491201 3.320963 2.164040 4.072205 2.761636 1.117787 4.813988 7.271532 6.672997 8.293230 8.167491 8.517536 7.550522 9.395908 9.190062 8.741042 9.582025 9.157341 10.113228 10.042778 10.922360 10.895256 4.022249 4.124471 2.450770 3.083417 4.859567 4.218978 2.603547 3.773791 1.803574 0.000000 7.789465 2.432510 2.755944 5.404163 2.122772 4.866990 3.729811 3.857852 2.170120 4.705328 4.804520 1.101631 3.351557 2.595944 4.595188 4.098079 5.031708 3.763620 5.794265 6.219594 5.158955 6.011113 6.632047 7.231707 7.911129 8.418898 8.725655 4.512823 3.506845 3.723069 4.628511 3.090327 2.441275 4.412426 5.574155 5.718910 4.522472 0.000000 6.467149 3.775532 2.701282 5.149384 2.126732 5.084387 2.932448 4.154441 2.187386 4.095677 5.042016 1.100998 2.621941 3.354145 3.925625 4.597458 4.777485 2.577955 4.838447 5.837341 3.833086 4.790665 5.922999 7.079296 7.200924 8.176453 8.235559 3.612031 2.261638 4.469088 4.710573 2.588878 3.078459 3.960438 4.686438 6.071650 4.984884 1.792593 0.000000 11.482695 8.077773 3.848096 1.027437 7.594423 9.865640 3.376253 3.379091 5.290344 2.103235 2.104452 6.195556 8.310845 8.367419 9.207952 9.783000 9.577185 8.385666 10.062007 9.997106 9.310937 10.098709 9.595939 11.025806 10.281899 11.628664 11.287211 3.638089 4.234989 4.239092 3.639728 5.645636 5.752838 2.563570 2.410011 2.409815 2.564050 6.272145 6.030688 0.000000 5.927884 3.216977 6.462292 9.312002 2.717210 2.164842 7.193962 7.448494 5.088880 8.569578 8.782785 4.157842 2.654045 2.175811 2.669257 1.111978 2.693657 3.610934 3.629998 4.128082 4.374421 4.360636 5.200593 4.763195 6.512466 6.165372 6.925596 7.481625 6.738495 7.190618 7.743953 5.114830 5.011346 8.528026 9.223909 9.565134 8.753582 4.430262 4.686652 10.289326 0.000000 7.604725 2.563031 6.580580 9.419309 3.381760 2.109130 7.604445 7.260724 5.219192 8.930806 8.637595 4.604390 3.923999 2.139327 3.921410 1.099268 3.298387 5.090890 5.085852 4.512633 6.031447 6.007507 5.771223 4.751611 6.942724 6.119696 7.096158 7.891412 7.390546 6.757558 7.548292 5.399512 4.758436 8.905910 9.730540 9.265899 8.591567 4.640252 5.439944 10.394198 1.806578 0.000000 4.954239 4.673352 4.811604 7.112934 2.666218 5.193117 4.802361 6.266710 4.108959 5.894800 7.138166 2.796290 2.179681 3.855535 3.453581 4.563389 4.742913 1.094244 3.907589 5.934617 2.159641 3.410677 6.081578 7.220794 7.438466 8.391893 8.492454 5.331744 3.873120 6.546873 6.746766 4.201031 4.877853 5.682052 6.249103 8.183489 7.033538 3.312528 2.124066 7.940162 4.141046 5.487902 0.000000 2.917710 6.456011 7.501658 9.876181 4.683122 3.847863 7.528680 8.546881 6.239277 9.014213 9.880683 5.835533 3.451180 5.222802 2.178819 4.555984 2.704185 3.907123 1.093440 2.781575 3.440371 2.168403 2.827674 3.795344 3.849792 4.602071 4.628920 7.296929 6.957139 8.752279 8.398871 5.510317 6.591421 9.353360 9.248689 10.667137 10.239040 6.740855 5.851442 10.848099 4.183654 5.490136 5.000898 0.000000 2.929676 6.828593 6.802559 8.804622 4.634334 6.269586 6.415492 8.246306 6.090276 7.491398 9.109261 5.058539 3.460332 5.779135 3.950540 5.976517 5.447988 2.177812 3.442033 6.317046 1.093611 2.181829 6.177106 7.629142 7.375070 8.622886 8.516574 6.650870 5.390973 8.677095 8.515732 5.799276 6.918917 7.438239 7.530274 10.147638 9.155384 5.752706 4.336200 9.590297 5.291855 6.977927 2.494566 4.341613 0.000000 4.697153 6.141893 5.918623 7.944430 4.430484 4.019430 5.842405 6.700804 4.824315 7.325018 8.026499 5.100610 3.665007 5.144235 2.722153 5.042987 2.774021 4.398645 2.747983 2.185198 4.420125 3.674202 1.095260 3.444065 2.172350 3.919381 3.438109 5.308290 5.573191 7.045986 6.290389 3.807977 5.189590 7.922730 7.533536 8.680588 8.612681 6.148794 5.199214 8.909103 5.214363 6.004429 5.327413 2.700535 5.343349 0.000000 7.201077 5.646306 7.930052 10.442219 5.409701 2.508667 8.606231 8.381073 6.510490 10.111428 9.919070 6.620067 5.237221 4.917014 4.121812 3.871611 2.694828 6.525824 4.701846 2.165375 6.903860 6.095094 3.430992 1.094214 3.918953 2.186635 3.449097 8.338083 8.526125 8.127024 8.099062 5.980335 6.129370 10.520311 10.689461 10.378054 10.322386 7.224367 7.303834 11.463822 4.375665 4.092698 7.405965 4.297858 7.981224 4.337085 0.000000 6.279540 8.214741 7.718002 9.284085 6.799020 5.795893 7.555047 8.169705 6.786416 8.915242 9.442164 7.383578 6.144038 7.335753 5.087695 7.088869 4.721297 6.872639 4.897742 3.450117 6.734789 5.794362 2.174923 3.920531 1.095560 3.440777 2.179302 6.753025 7.495861 8.540038 7.472887 5.703260 7.001452 9.703691 9.006373 9.891593 10.217894 8.412026 7.532110 10.181567 7.371236 7.898806 7.798334 4.393901 7.563457 2.495845 5.014396 0.000000 8.328770 7.874440 9.373621 11.517053 7.496429 4.888869 9.871930 9.619285 8.095879 11.339616 11.119361 8.528115 7.213339 7.200575 5.971862 6.328971 4.691330 8.414272 6.220971 3.448444 8.588890 7.577915 3.919921 2.172405 3.439659 1.095642 2.180762 9.345427 9.912832 9.475284 9.069749 7.355843 7.747213 11.943333 11.795926 11.433190 11.719870 9.252011 9.136178 12.501188 6.822108 6.583030 9.363566 5.529461 9.626694 5.015017 2.521278 4.347311 0.000000 7.946124 8.936368 9.284182 11.008089 8.043664 6.131983 9.430251 9.527549 8.208655 10.824184 10.908857 8.836572 7.563540 8.167636 6.334764 7.598918 5.436524 8.551287 6.296795 3.940386 8.521021 7.458742 3.442718 3.442285 2.180586 2.183573 1.095751 8.679854 9.485690 9.655654 8.796191 7.244827 8.109444 11.590773 11.068365 11.214656 11.673391 9.741863 9.228204 11.931088 8.011828 8.138126 9.521431 5.568147 9.455572 4.342210 4.357513 2.512749 2.514390 0.000000 0.1985005 0.1015680 0.0903399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 18727 LenP2D= 57096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.63D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1566.27407151304 -1566.16878704138 0.105284471669 -1566.46437706338 -0.295590022002 -1566.63293567720 -0.168558613817 -1566.70538138677 -0.072445709569 -1566.71069343382 -0.005312047058 -1566.71214205672 -0.001448622901 -1566.71237014951 -0.000228092784 -1566.71238809330 -0.000017943796 -1566.71228048608 0.000107607222 -1566.71228728799 -0.000006801909 -1566.71228168885 0.000005599137 -1566.71229116515 -0.000009476300 -1566.71229145045 -0.000000285292 -1566.71229145795 -0.000000007503 -1566.71229145875 -0.000000000800 -1566.71229145883 -0.000000000076 -1566.71229145886 -0.000000000029 -1566.71229146 18 1.561597155201e+03 -8.791142315583e+03 3.101359364452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.33831845e-01 1.11039172e+00 -5.75328883e-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 17 8 7 7 7 7 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 0.019909324 0.040359953 -0.009859030 -0.027552368 -0.032220188 0.002635538 -0.001630485 -0.007396072 0.005253353 0.005852742 0.010712926 -0.003387612 0.012463003 0.006218813 -0.009030544 0.014458615 -0.019531582 0.008014121 -0.017880793 -0.005294981 0.000757776 -0.010261689 -0.007029999 -0.001122691 -0.004685449 -0.010536579 -0.000398096 -0.003530435 0.007229095 0.001731413 0.000473585 -0.000474046 -0.009030259 0.000242785 -0.001521206 0.003215244 -0.010557837 -0.008840753 0.011607455 0.012615112 0.018479118 0.010569754 0.015004023 -0.010006218 -0.005083022 0.007283069 -0.002858114 0.011693899 0.001099347 0.011631949 -0.015275752 -0.006405302 0.008358708 0.004013133 0.003720272 0.003467365 -0.000981652 -0.017952762 0.009128960 0.024855235 -0.016256835 0.001272365 0.002459096 -0.004619234 -0.026274851 0.005969921 -0.005936964 0.006394986 -0.017538641 0.017671321 -0.010199640 0.003789204 -0.003396344 0.003686430 -0.010138314 0.008084487 -0.005869417 0.002404518 0.008026984 -0.000794000 -0.011970187 0.002480460 0.013527587 -0.004770913 0.004237282 -0.002625237 0.005860429 0.003962562 -0.005056819 -0.000894514 0.002385727 0.012245353 -0.006000879 0.006894463 0.014245914 -0.001673526 0.001919512 -0.005270143 -0.001832542 0.001931736 -0.011599981 0.009626947 -0.002318679 0.006096032 0.003669355 0.000244848 0.000919669 -0.007347923 0.002984736 -0.014242858 0.003525555 0.004497085 -0.005021501 0.000454197 -0.007823298 0.007353427 -0.000359787 -0.009394883 0.003910682 -0.004235088 -0.001337134 0.012326634 0.000642670 -0.002505193 -0.004919647 0.000353586 -0.004345258 -0.003514758 0.000987715 0.003361679 -0.002759688 -0.002101372 -0.002133862 0.004688795 -0.000642902 -0.005230675 0.003379911 0.003654378 -0.003917425 -0.000670634 0.006476638 -0.001830074 0.002414236 -0.005761230 0.005579580 -0.003082742 0.000646365 0.004118636 -0.000437257 -0.005431020 0.040359953 0.009437341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1566.74116395709 -1566.74116977472 -0.000005817630 -1566.74117017621 -0.000000401494 -1566.74155603322 -0.000385857008 -1566.74156211557 -0.000006082352 -1566.74155612384 0.000005991739 -1566.74156359662 -0.000007472787 -1566.74156380394 -0.000000207316 -1566.74156380537 -0.000000001429 -1566.74156380632 -0.000000000954 -1566.74156380643 -0.000000000114 -1566.74156380639 0.000000000043 -1566.74156381 12 1.559921246602e+03 -8.707665770618e+03 3.060865555329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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 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-9.949110 -9.941938 -9.939192 -9.938809 -9.937470 -9.936001 -9.925672 -9.921368 -9.918392 -9.918001 -9.916354 -9.916066 -9.915670 -9.914820 -9.914184 -9.913097 -9.909703 -9.194014 -7.019844 -7.006024 -7.005651 -0.963265 -0.886780 -0.858190 -0.851116 -0.824386 -0.806249 -0.784405 -0.774546 -0.725695 -0.706797 -0.696978 -0.687585 -0.682419 -0.680374 -0.652849 -0.620452 -0.604514 -0.580843 -0.573674 -0.562621 -0.557454 -0.549136 -0.528081 -0.505717 -0.493418 -0.481748 -0.466508 -0.463207 -0.454026 -0.447341 -0.446662 -0.429493 -0.424345 -0.415601 -0.414960 -0.408590 -0.401100 -0.400675 -0.396162 -0.387291 -0.381339 -0.378330 -0.376187 -0.367655 -0.366940 -0.364197 -0.356033 -0.349503 -0.344821 -0.340349 -0.338515 -0.327330 -0.315521 -0.311593 -0.308809 -0.306695 -0.303049 -0.294795 -0.291621 -0.290267 -0.281020 -0.257950 -0.256231 -0.234325 -0.231105 -0.216904 -0.209825 -0.205229 -0.168683 -0.163813 -0.097031 -0.071800 -0.064246 -0.043384 -0.033970 -0.027653 -0.000793 0.057274 0.061591 0.076186 0.077695 0.083389 0.091369 0.093406 0.101013 0.105369 0.106525 0.114995 0.121639 0.123152 0.125562 0.129243 0.131925 0.132534 0.138147 0.138700 0.142368 0.148166 0.152228 0.156558 0.159968 0.161035 0.162560 0.166404 0.175209 0.178615 0.179590 0.186630 0.190033 0.198556 0.202993 0.204838 0.207043 0.211068 0.213839 0.217992 0.218265 0.225076 0.231832 0.234594 0.243418 0.251702 0.255813 0.260411 0.268844 0.270040 0.277835 0.282276 0.284294 0.288777 0.295090 0.308072 0.311626 0.313559 0.321422 0.324873 0.331889 0.335320 0.338809 0.342419 0.343023 0.346647 0.350464 0.354596 0.357779 0.363132 0.364632 0.365698 0.373233 0.376398 0.379624 0.385007 0.387931 0.391741 0.395067 0.398072 0.405312 0.408703 0.409974 0.417342 0.421167 0.431171 0.433807 0.439834 0.452075 0.454291 0.462019 0.466834 0.473638 0.482200 0.485233 0.490113 0.492357 0.501530 0.514549 0.518466 0.525821 0.530382 0.542163 0.558906 0.567311 0.576654 0.579428 0.593639 0.597196 0.602060 0.611207 0.621688 0.630680 0.638077 0.650177 0.658311 0.667822 0.675590 0.683002 0.687405 0.689312 0.713828 0.725184 0.729489 0.748015 0.770147 0.777713 0.796901 0.812884 0.817163 0.840623 0.848756 0.854757 0.872173 0.881910 0.894302 0.900490 0.907962 0.911735 0.917104 0.923556 0.931335 0.939704 0.949921 0.954790 0.963713 0.968022 0.979401 0.989002 0.992422 1.003829 1.013402 1.027440 1.048533 1.062717 1.076838 1.089272 1.103699 1.113606 1.114486 1.124791 1.132573 1.135062 1.147598 1.157585 1.165207 1.180030 1.186722 1.198719 1.222200 1.237312 1.262774 1.271317 1.281091 1.302632 1.338488 1.345421 1.403731 1.434142 1.460243 1.477012 1.492437 1.493266 1.537208 1.581030 1.697522 5.864871 5.897326 5.899745 8.807762 22.252665 22.396433 22.444248 22.490255 22.512071 22.543863 22.551302 22.555132 22.570434 22.576231 22.604822 22.612635 22.623289 22.653867 22.665390 22.668487 22.679183 22.683126 22.703211 22.762627 22.771436 31.493496 31.528331 31.540552 31.553649 41.551634 217.711708 137.016880 29.117180 22.045365 22.046209 22.049317 22.049651 15.956844 15.955975 15.955437 15.953438 15.953020 15.954470 15.953059 15.954046 15.957097 15.955205 15.953702 15.957696 15.958746 15.957611 15.954241 15.955953 15.958583 15.955794 15.957935 15.955637 15.954251 21.398153 20.479046 20.497615 20.497682 2.410466 2.003562 1.869840 1.709295 1.928621 1.840813 1.549553 2.270704 1.620342 1.575967 1.885622 1.466946 1.642445 1.774375 1.683713 1.583029 1.716210 1.577418 1.458929 1.612708 1.524328 1.511215 1.395894 1.560572 1.317664 1.180045 1.280000 1.286391 1.440818 1.397092 1.285085 1.508966 1.270789 1.349049 1.236020 1.179622 1.243532 1.286305 1.255661 1.453363 1.202103 1.326419 1.317844 1.931987 1.420633 1.409405 1.550177 1.476977 1.244976 1.348344 1.181964 1.436378 1.518654 1.330829 1.526718 1.385290 1.165007 1.390641 1.511603 1.399025 2.385212 1.580917 1.577341 1.167222 1.618263 1.855214 2.044217 1.927162 1.689995 1.631298 1.626791 1.595332 1.547455 1.423066 2.101080 2.630453 1.749868 1.506644 1.585806 1.193920 1.446784 1.369188 1.406554 1.332465 1.638812 1.378784 1.258074 1.366730 1.275862 1.191425 1.175714 1.404837 1.194328 1.258798 1.374007 1.319160 1.352202 1.435928 1.448640 1.193988 1.493975 1.303777 1.347218 1.355727 1.375905 1.344174 1.548248 1.610888 1.698742 1.506485 1.330062 1.413832 1.268170 1.195360 1.336330 1.412486 1.334195 1.639258 1.525500 1.478583 1.477978 1.503165 1.453005 1.289915 1.519313 1.498550 1.576975 1.757412 1.635431 1.679212 1.613815 1.757235 1.613995 1.875802 1.711060 1.618665 1.731643 1.638011 1.887909 1.668826 1.740742 1.997233 1.692656 1.870925 1.614627 1.843389 1.835409 1.705466 1.788206 2.036521 1.960601 1.979076 1.904676 1.694106 2.021631 1.893704 1.759292 2.432240 2.231391 2.026590 2.173308 2.230714 1.851826 1.975105 2.162309 1.975596 2.061035 2.414010 2.262489 2.125837 2.266591 2.125311 2.439230 2.562687 2.230483 2.366887 2.141062 2.430057 1.992543 2.543359 1.826073 2.255044 2.075126 2.090661 2.550162 2.251025 2.471500 3.185120 2.568770 2.014218 2.084104 2.166853 2.550467 2.480742 2.555084 2.912607 2.354767 2.308405 2.702701 2.287247 2.444856 2.360013 2.648719 2.379842 2.285351 2.498618 2.561270 2.787486 2.475535 2.573395 2.524636 2.750580 2.850418 2.670710 2.920283 2.798509 2.826625 3.001027 2.865191 2.918725 2.951366 2.762141 2.834482 2.848670 2.748429 2.960908 2.958944 3.043343 2.915033 3.071773 2.859735 3.005654 2.886649 2.908097 2.657350 2.932130 2.756360 2.741947 2.700479 2.724773 2.854056 2.904635 2.727103 2.618920 2.775532 2.951495 2.709904 3.031888 2.746424 2.812765 2.927333 2.792292 2.934077 3.222578 3.028019 3.533233 2.945014 3.420284 3.465678 4.239161 3.799925 5.053400 16.518479 16.519849 16.573650 34.868313 57.410702 57.405263 57.406446 57.403840 57.410872 57.407867 57.406082 57.410113 57.412662 57.404881 57.391742 57.376876 57.401659 57.388504 57.388893 57.399074 57.397189 57.402683 57.389202 57.384460 57.381218 80.073697 80.071403 80.071662 80.068752 105.844521 561.936138 1.559921246602D+03 PT29801S 2017-04-27T04:23:51.000+02:00 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 Cl O N N N N 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 0.005916 -0.209875 -0.047409 -0.268398 -0.202946 -0.000335 -0.334645 -0.352854 -0.384388 -0.457898 -0.443607 -0.476580 0.306621 0.122442 0.204094 -0.627344 -0.048626 -0.350759 -0.342356 0.362797 -0.234776 -0.202311 -0.380656 -0.399138 -0.243524 -0.235484 -0.244995 0.191861 0.207617 0.216784 0.193455 0.225106 0.248981 0.198017 0.213971 0.215793 0.198117 0.298638 0.232488 0.266727 0.238239 0.275782 0.266167 0.297606 0.260402 0.260312 0.275323 0.234448 0.235240 0.235960 0.00000 -13.97856 -10.01053 -9.98306 -9.98056 -9.96458 -9.94911 -9.94194 -9.93919 -9.93881 -9.93747 -9.93600 -9.92567 -9.92137 -9.91839 -9.91800 -9.91635 -9.91607 -9.91567 -9.91482 -9.91418 -9.91310 -9.90970 -9.19401 -7.01984 -7.00602 -7.00565 -0.96326 -0.88678 -0.85819 -0.85112 -0.82439 -0.80625 -0.78440 -0.77455 -0.72570 -0.70680 -0.69698 -0.68759 -0.68242 -0.68037 -0.65285 -0.62045 -0.60451 -0.58084 -0.57367 -0.56262 -0.55745 -0.54914 -0.52808 -0.50572 -0.49342 -0.48175 -0.46651 -0.46321 -0.45403 -0.44734 -0.44666 -0.42949 -0.42434 -0.41560 -0.41496 -0.40859 -0.40110 -0.40067 -0.39616 -0.38729 -0.38134 -0.37833 -0.37619 -0.36766 -0.36694 -0.36420 -0.35603 -0.34950 -0.34482 -0.34035 -0.33851 -0.32733 -0.31552 -0.31159 -0.30881 -0.30669 -0.30305 -0.29479 -0.29162 -0.29027 -0.28102 -0.25795 -0.25623 -0.23432 -0.23111 -0.21690 -0.20983 -0.20523 -0.16868 -0.16381 -0.09703 -0.07180 -0.06425 -0.04338 -0.03397 -0.02765 -0.00079 0.05727 0.06159 0.07619 0.07769 0.08339 0.09137 0.09341 0.10101 0.10537 0.10652 0.11500 0.12164 0.12315 0.12556 0.12924 0.13192 0.13253 0.13815 0.13870 0.14237 0.14817 0.15223 0.15656 0.15997 0.16103 0.16256 0.16640 0.17521 0.17862 0.17959 0.18663 0.19003 0.19856 0.20299 0.20484 0.20704 0.21107 0.21384 0.21799 0.21827 0.22508 0.23183 0.23459 0.24342 0.25170 0.25581 0.26041 0.26884 0.27004 0.27784 0.28228 0.28429 0.28878 0.29509 0.30807 0.31163 0.31356 0.32142 0.32487 0.33189 0.33532 0.33881 0.34242 0.34302 0.34665 0.35046 0.35460 0.35778 0.36313 0.36463 0.36570 0.37323 0.37640 0.37962 0.38501 0.38793 0.39174 0.39507 0.39807 0.40531 0.40870 0.40997 0.41734 0.42117 0.43117 0.43381 0.43983 0.45207 0.45429 0.46202 0.46683 0.47364 0.48220 0.48523 0.49011 0.49236 0.50153 0.51455 0.51847 0.52582 0.53038 0.54216 0.55891 0.56731 0.57665 0.57943 0.59364 0.59720 0.60206 0.61121 0.62169 0.63068 0.63808 0.65018 0.65831 0.66782 0.67559 0.68300 0.68741 0.68931 0.71383 0.72518 0.72949 0.74802 0.77015 0.77771 0.79690 0.81288 0.81716 0.84062 0.84876 0.85476 0.87217 0.88191 0.89430 0.90049 0.90796 0.91174 0.91710 0.92356 0.93134 0.93970 0.94992 0.95479 0.96371 0.96802 0.97940 0.98900 0.99242 1.00383 1.01340 1.02744 1.04853 1.06272 1.07684 1.08927 1.10370 1.11361 1.11449 1.12479 1.13257 1.13506 1.14760 1.15759 1.16521 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 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 N 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 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74384 1.22402 0.97468 1.01018 1.08935 0.92746 1.79723 1.78768 1.80256 0.22776 0.22846 0.22773 0.85279 0.73178 0.91655 0.85618 0.67314 0.97476 1.13253 0.85917 0.97468 0.86045 1.20819 1.10889 1.05828 0.35265 0.29089 0.38714 1.15937 0.83094 0.82746 0.74539 0.98900 0.90209 1.12705 0.17467 0.03260 0.30179 1.15935 0.83107 0.83312 0.74818 1.02713 0.89530 1.12205 0.24549 0.06254 0.37238 1.15919 0.83100 0.81486 0.75917 0.97247 0.97124 1.13534 0.12147 0.06796 0.39901 1.15986 0.83018 0.88820 0.80211 0.88995 1.08139 0.90744 0.25862 0.18901 0.02636 1.17434 0.81418 0.73453 0.60803 0.88991 0.82291 0.91668 0.08090 0.10213 0.17484 1.17434 0.81420 0.73507 0.60891 0.87998 0.85309 0.89511 0.08051 0.13062 0.16098 1.17433 0.81418 0.73394 0.63102 0.80861 0.95358 0.87041 0.06868 0.19572 0.09311 1.17433 0.81424 0.73141 0.63252 0.87508 0.86046 0.89369 0.12736 0.12893 0.18218 1.17433 0.81423 0.73174 0.62967 0.88489 0.82469 0.91942 0.13528 0.09928 0.20169 1.17435 0.81407 0.73715 0.65110 0.75298 0.96464 0.90945 0.08280 0.19174 0.12694 1.17437 0.81387 0.75677 0.38849 0.88792 0.85511 0.82757 -0.11317 -0.03929 0.14191 1.17457 0.81403 0.79222 0.26993 0.89928 0.82257 0.74997 0.05978 0.08183 0.17771 1.17433 0.81377 0.74723 0.47497 0.89239 0.90712 0.80813 -0.13703 -0.08643 0.19369 1.17426 0.81411 0.73123 0.71002 0.84395 0.98004 0.84548 0.11308 0.30006 0.09857 1.17443 0.81373 0.76726 0.41578 0.80799 0.87121 0.87862 0.19926 0.10581 -0.01490 1.17435 0.81402 0.75105 0.54897 0.91851 0.90442 0.80034 0.18961 0.03259 0.22148 1.17436 0.81390 0.75096 0.56442 0.92738 0.89251 0.80172 0.22722 -0.02524 0.20346 1.17436 0.81383 0.75184 0.46687 0.85195 0.87048 0.87906 0.00289 -0.02285 -0.10645 1.17438 0.81405 0.75305 0.54917 0.87831 0.94240 0.79514 -0.00431 0.14191 0.19107 1.17448 0.81396 0.74554 0.67479 0.87594 0.80834 0.85699 0.01878 -0.02780 0.20100 1.17439 0.81396 0.75249 0.56420 0.85672 0.85741 0.89605 0.22610 0.19890 0.02729 1.17440 0.81398 0.75438 0.56682 0.83349 0.85244 0.91979 0.13750 0.19023 0.13680 1.17441 0.81413 0.75472 0.52544 0.84193 0.85777 0.90694 0.09431 0.15230 0.11428 1.17441 0.81412 0.75486 0.53232 0.85583 0.85798 0.89169 0.19470 0.15825 -0.00518 1.17444 0.81414 0.75715 0.53754 0.84254 0.84261 0.91107 0.13147 0.08927 0.13746 0.50929 0.29311 0.51770 0.29273 0.51558 0.27130 0.51020 0.29931 0.51172 0.29839 0.51364 0.23518 0.51082 0.30016 0.51549 0.27829 0.51537 0.27652 0.51071 0.29845 0.50799 0.23004 0.51827 0.26240 0.50688 0.22485 0.50603 0.25687 0.51151 0.21859 0.51371 0.23378 0.50950 0.19291 0.51076 0.22726 0.51585 0.23059 0.51095 0.21417 0.51574 0.25423 0.51559 0.25415 0.51555 0.25248 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 Cl O N N N N 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 -0.046142 -0.232866 -0.090350 -0.296615 -0.231721 -0.033116 -0.318440 -0.332802 -0.343591 -0.420220 -0.415240 -0.405216 0.306445 0.158107 0.211829 -0.610793 -0.019193 -0.355347 -0.330695 0.318014 -0.235179 -0.142025 -0.367510 -0.379832 -0.236228 -0.228979 -0.237689 0.197598 0.189571 0.213123 0.190497 0.189885 0.251182 0.189022 0.206224 0.208119 0.190836 0.261966 0.219328 0.268262 0.237097 0.269902 0.252514 0.297596 0.261981 0.253558 0.274877 0.230030 0.230258 0.231967 0.00000 -5.25984890e-01 1.14069137e+00 -4.49444311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3369 2.8993 -1.1424 3.3910 -148.7331 -176.3588 -162.4624 -10.2942 -3.2968 7.6064 13.7850 -13.8407 0.0557 -10.2942 -3.2968 7.6064 -89.0697 -115.0708 -44.1997 -29.1540 -72.5172 -72.2541 46.2020 -17.5471 -37.5547 -24.8146 -9071.8025 -4271.1846 -3156.2757 -844.2721 -132.5520 -855.9438 -361.4836 -428.5361 -455.5407 -2316.6311 -2118.8317 -1234.6392 -72.7424 -76.5124 -312.8750 0 -1566.7415638 5.057E-9 1.33E-5 10.2487989,-10.2902274,0.0414284,-7.6534692,-2.4510967,5.6551577 C01 [X(C21H23Cl1N4O1)] -0.5259849 1.1406914 -0.4494443 @ 0.000010461 0.000011444 -0.000002454 -0.000014304 -0.000028220 0.000017845 0.000019770 -0.000023661 -0.000033771 0.000010461 0.000003707 -0.000015954 0.000005928 0.000062579 -0.000012635 0.000002402 0.000003714 0.000008835 -0.000014634 -0.000018140 0.000016161 -0.000004732 0.000036312 0.000036842 -0.000036893 0.000029990 0.000003380 0.000006255 0.000013709 0.000020930 -0.000003639 -0.000025425 0.000019118 -0.000009555 -0.000003549 -0.000018872 -0.000009268 -0.000033210 0.000008903 0.000027879 -0.000003955 -0.000008499 0.000011488 -0.000025236 -0.000006971 0.000007705 -0.000004719 -0.000012060 -0.000025553 0.000001322 -0.000004937 0.000013352 0.000036717 0.000001307 -0.000002908 0.000018581 0.000005178 0.000004741 0.000001371 0.000021725 -0.000011113 0.000003545 0.000003788 -0.000002525 -0.000030060 -0.000008575 0.000002811 0.000005246 -0.000023526 0.000011128 -0.000003743 -0.000011294 -0.000002158 -0.000003361 0.000007565 -0.000005174 -0.000001211 0.000000797 0.000000178 -0.000005287 0.000001567 0.000000786 0.000004902 -0.000008656 -0.000003571 -0.000001455 -0.000003563 0.000003974 -0.000002677 -0.000001354 0.000000340 -0.000009773 -0.000006901 0.000013081 -0.000004056 -0.000006757 -0.000001715 0.000001236 0.000012326 -0.000002358 0.000005335 -0.000003934 0.000002569 0.000000410 -0.000002556 -0.000001978 0.000005850 -0.000002366 0.000004649 0.000008705 -0.000007558 0.000004073 0.000000357 0.000007127 0.000000420 -0.000022443 0.000007953 -0.000005889 0.000000498 0.000006474 -0.000004841 0.000006153 0.000001159 -0.000005665 0.000001812 -0.000001535 0.000005932 -0.000003344 -0.000003988 -0.000000368 -0.000000465 -0.000004457 0.000005589 0.000001129 -0.000003311 0.000000771 -0.000000856 0.000005960 -0.000004963 -0.000001614 0.000003537 -0.000001371 -0.000003861 -0.000001934 0.000000083 -0.000001004 0.000000537 -0.000001649 -0.000003300 -0.000000598 359.70389999999975 AuxInfo=1/0/N:27,25,26,23,24,21,18,10,11,7,8,9,12,19,16,20,22,15,13,14,17,1,4,6,3,5,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:50ClO1NNNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s5s9;s5;s2s5;s13;s6s14;s6s15;s13;s15;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000020090 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H23ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.70389999999975 0 1 AuxInfo=1/0/N:27,25,26,23,24,21,18,10,11,7,8,9,12,19,16,20,22,15,13,14,17,1,4,6,3,5,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:50ClO1NNNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s5s9;s5;s2s5;s13;s6s14;s6s15;s13;s15;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6867.inp" -scrdir="/scratch/" chk=000020090-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 000020090 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000067 0.099836 0.024285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.759331e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2520.1373916062 324 752 324 101 101 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.70389999999975 AuxInfo=1/0/N:27,25,26,23,24,21,18,10,11,7,8,9,12,19,16,20,22,15,13,14,17,1,4,6,3,5,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:50ClO1NNNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s5s9;s5;s2s5;s13;s6s14;s6s15;s13;s15;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.219147 0.000000 8.577272 4.392527 0.000000 10.627337 7.153391 2.864743 0.000000 6.080491 2.334445 3.802004 6.623866 0.000000 6.373257 3.366388 6.090536 8.844421 3.035915 0.000000 8.204855 5.612784 1.484798 2.455786 4.492361 6.871244 0.000000 9.860854 5.016434 1.486115 2.459670 4.938680 6.788394 2.448029 0.000000 7.612645 3.280564 1.476872 4.283915 2.506801 4.615583 2.476682 2.485384 0.000000 9.472265 6.754458 2.480817 1.478698 5.853168 8.348460 1.540119 2.896915 3.819169 0.000000 10.939123 6.264364 2.477394 1.480069 6.200591 8.278673 2.890708 1.539887 3.821913 2.451991 0.000000 6.915318 2.751213 2.485280 5.257671 1.492151 4.358995 3.227185 3.758101 1.550081 4.465546 4.860933 0.000000 4.647286 3.651252 4.688621 7.346674 1.434411 3.107748 4.998809 5.927910 3.453285 6.416324 7.163115 2.538771 0.000000 6.987278 1.261621 4.537396 7.398402 1.409501 2.457462 5.518976 5.397388 3.211560 6.822456 6.722052 2.467180 2.501682 0.000000 4.125022 4.359519 5.612868 8.214576 2.511338 2.481917 5.887492 6.697164 4.273376 7.385543 8.045303 3.738205 1.433711 3.131428 0.000000 6.618360 2.464903 5.935836 8.791937 2.484216 1.481123 6.819150 6.757239 4.522851 8.203833 8.150436 3.852342 2.852943 1.535666 2.846287 0.000000 5.296150 4.130952 5.913806 8.554303 3.002209 1.320326 6.427135 6.731749 4.468291 7.955161 8.202161 4.273238 2.569289 3.043033 1.499073 2.407343 0.000000 4.099478 4.677907 5.088769 7.498173 2.457295 4.475316 5.087576 6.488258 4.154320 6.351556 7.520230 3.031637 1.422795 3.646667 2.462557 4.071615 3.855666 0.000000 2.790278 5.746805 6.680295 9.099517 3.792353 3.628264 6.702064 7.824259 5.452375 8.164083 9.107995 4.897134 2.460639 4.501311 1.423549 4.061377 2.514919 2.813718 0.000000 5.604696 5.352490 6.581296 8.981096 4.298604 2.407596 6.969254 7.222732 5.219128 8.502258 8.710462 5.374974 3.816626 4.391783 2.587171 3.779112 1.496812 4.985194 3.068295 0.000000 2.794909 5.987362 6.242573 8.453904 3.759842 5.198042 6.010836 7.639206 5.356119 7.240942 8.640989 4.382593 2.469014 4.872448 2.856994 4.997155 4.354763 1.405834 2.452105 5.251583 0.000000 1.822017 6.415813 6.938614 9.196729 4.258585 4.832368 6.745915 8.226765 5.892699 8.090506 9.361557 5.141475 2.825297 5.196301 2.450596 4.970251 3.807741 2.420830 1.400667 4.433449 1.410200 0.000000 5.287917 6.225035 6.510230 8.613297 4.828528 3.677816 6.616326 7.152859 5.318432 8.115714 8.558559 5.652679 4.186909 5.263598 3.039379 4.928442 2.548987 5.121751 3.159242 1.421527 5.196015 4.324337 0.000000 6.702677 5.968925 7.631198 10.010863 5.377639 2.840976 8.150995 8.097433 6.260884 9.665531 9.619346 6.494227 5.058755 5.155832 3.843475 4.307493 2.520005 6.287937 4.280302 1.421800 6.561966 5.674673 2.448290 0.000000 6.151142 7.453342 7.496566 9.335386 6.192128 4.835946 7.529491 7.964695 6.412739 8.966412 9.334852 6.931165 5.593202 6.569458 4.437953 6.190891 3.841166 6.481625 4.393299 2.460316 6.451726 5.484962 1.412274 2.825012 0.000000 7.396905 7.240085 8.488386 10.639377 6.627059 4.232551 8.907879 8.824070 7.213394 10.389994 10.317404 7.631547 6.269173 6.481795 5.019035 5.706620 3.819034 7.433617 5.252466 2.457945 7.590363 6.596815 2.824281 1.408660 2.446292 0.000000 7.156594 7.904958 8.433836 10.332380 6.980126 5.063422 8.635147 8.768729 7.285823 10.076591 10.190957 7.827778 6.498504 7.099155 5.264587 6.522174 4.340820 7.522225 5.303942 2.844639 7.548151 6.520744 2.449555 2.449563 1.413481 1.416370 0.000000 8.083829 6.102790 2.158203 2.730329 4.875350 6.879848 1.119100 2.744733 2.825746 2.174383 3.317303 3.834163 5.218356 5.903525 5.864201 7.065098 6.305335 5.411631 6.586958 6.610261 6.186291 6.721526 6.076328 7.768311 6.834958 8.375093 7.962389 0.000000 7.345284 5.559174 2.125695 3.413816 4.086611 6.670789 1.106238 3.404768 2.669260 2.173939 3.884727 2.898328 4.380440 5.286184 5.366344 6.527425 6.138211 4.221504 6.059308 6.793865 5.076803 5.925885 6.443275 8.072217 7.462000 8.905335 8.640382 1.800402 0.000000 10.272511 4.454165 2.116364 3.417977 4.885325 6.516281 3.397164 1.105162 2.672885 3.885018 2.176445 3.835374 6.051403 5.053455 6.805298 6.405949 6.673368 6.760570 8.049011 7.234618 8.002804 8.562145 7.366903 7.977304 8.207240 8.760877 8.871977 3.752871 4.225466 0.000000 9.843056 5.534537 2.164569 2.734153 5.314909 6.798471 2.751967 1.118184 2.840190 3.326241 2.171607 4.317451 6.161655 5.789161 6.721132 7.007419 6.636867 6.811051 7.784951 6.896307 7.855173 8.280406 6.690768 7.715009 7.340854 8.286974 8.119991 2.574352 3.763951 1.803995 0.000000 6.973054 3.907484 2.166748 4.622579 2.694126 4.353656 2.631703 3.040728 1.118080 4.132268 4.402272 2.192114 3.230975 3.541147 3.755802 4.582861 3.934288 3.995684 4.816447 4.454706 5.003381 5.335182 4.350440 5.570183 5.392598 6.416957 6.346385 2.553252 2.755371 3.400533 3.000049 0.000000 8.282964 2.739003 2.113358 4.765048 2.771918 4.317279 3.384579 2.530693 1.104041 4.584480 3.991933 2.162746 3.927423 2.965704 4.590168 4.247400 4.444151 4.862892 5.896044 5.168344 6.104546 6.525352 5.472608 6.005818 6.510749 6.965468 7.194873 3.657337 3.733534 2.272109 2.846773 1.790567 0.000000 9.682333 6.634914 2.754282 2.172540 5.850362 8.565194 2.164783 3.329815 4.071605 1.118130 2.764195 4.390671 6.490926 6.782181 7.615465 8.225839 8.266802 6.310330 8.426214 8.982309 7.267804 8.263739 8.720337 10.161481 9.681235 10.996695 10.783170 3.086418 2.453241 4.125013 4.032343 4.602932 4.818110 0.000000 9.448616 7.670875 3.434206 2.116835 6.532164 9.009622 2.175482 3.883809 4.638472 1.105701 3.402211 5.220491 6.896687 7.617384 7.806679 8.932876 8.480473 6.679408 8.422151 8.941724 7.390113 8.226754 8.401930 10.157813 9.181350 10.811033 10.369629 2.465030 2.523939 4.922311 4.118691 4.758504 5.491350 1.804250 0.000000 11.869236 6.919646 3.431487 2.117843 7.064495 8.900990 3.878812 2.174334 4.644589 3.401712 1.105418 5.798267 8.065878 7.464168 8.861102 8.850689 8.879393 8.517865 9.952620 9.283806 9.640036 10.291604 9.130755 10.085709 9.797000 10.694577 10.564277 4.110897 4.921947 2.531578 2.459973 5.161328 4.629097 3.774711 4.221503 0.000000 11.203086 6.101122 2.748585 2.172199 6.216932 8.491200 3.320963 2.164040 4.072205 2.761636 1.117788 4.813988 7.271532 6.672996 8.293230 8.167491 8.517536 7.550523 9.395907 9.190061 8.741042 9.582025 9.157341 10.113228 10.042778 10.922360 10.895256 4.022250 4.124471 2.450770 3.083416 4.859567 4.218978 2.603547 3.773790 1.803574 0.000000 7.789465 2.432510 2.755944 5.404163 2.122772 4.866990 3.729811 3.857852 2.170120 4.705328 4.804519 1.101632 3.351558 2.595944 4.595189 4.098079 5.031708 3.763621 5.794265 6.219594 5.158955 6.011114 6.632046 7.231707 7.911129 8.418899 8.725655 4.512823 3.506845 3.723068 4.628510 3.090326 2.441275 4.412426 5.574155 5.718910 4.522472 0.000000 6.467149 3.775533 2.701282 5.149384 2.126733 5.084387 2.932448 4.154441 2.187386 4.095676 5.042016 1.100998 2.621941 3.354145 3.925626 4.597458 4.777485 2.577956 4.838447 5.837342 3.833087 4.790665 5.922999 7.079296 7.200924 8.176454 8.235559 3.612031 2.261638 4.469087 4.710573 2.588877 3.078459 3.960438 4.686438 6.071649 4.984884 1.792593 0.000000 11.482695 8.077774 3.848096 1.027438 7.594424 9.865640 3.376253 3.379092 5.290345 2.103236 2.104452 6.195556 8.310846 8.367420 9.207952 9.783000 9.577186 8.385666 10.062007 9.997107 9.310938 10.098709 9.595939 11.025807 10.281900 11.628665 11.287211 3.638090 4.234989 4.239093 3.639729 5.645637 5.752838 2.563570 2.410011 2.409815 2.564050 6.272145 6.030688 0.000000 5.927884 3.216977 6.462292 9.312002 2.717209 2.164841 7.193962 7.448494 5.088879 8.569578 8.782784 4.157842 2.654044 2.175811 2.669257 1.111977 2.693657 3.610934 3.629998 4.128081 4.374421 4.360636 5.200593 4.763195 6.512467 6.165372 6.925596 7.481625 6.738495 7.190617 7.743953 5.114829 5.011346 8.528026 9.223908 9.565134 8.753581 4.430262 4.686652 10.289326 0.000000 7.604725 2.563031 6.580581 9.419309 3.381761 2.109130 7.604446 7.260724 5.219192 8.930806 8.637595 4.604390 3.923999 2.139327 3.921410 1.099269 3.298388 5.090890 5.085852 4.512633 6.031447 6.007507 5.771223 4.751611 6.942724 6.119697 7.096158 7.891412 7.390546 6.757558 7.548292 5.399512 4.758437 8.905910 9.730540 9.265899 8.591567 4.640253 5.439945 10.394199 1.806578 0.000000 4.954239 4.673352 4.811604 7.112934 2.666218 5.193117 4.802361 6.266711 4.108959 5.894800 7.138166 2.796290 2.179682 3.855535 3.453581 4.563388 4.742913 1.094244 3.907589 5.934617 2.159642 3.410678 6.081579 7.220795 7.438467 8.391893 8.492455 5.331744 3.873120 6.546873 6.746765 4.201031 4.877853 5.682052 6.249103 8.183488 7.033538 3.312528 2.124066 7.940162 4.141046 5.487902 0.000000 2.917711 6.456011 7.501657 9.876181 4.683122 3.847863 7.528680 8.546880 6.239276 9.014213 9.880682 5.835533 3.451180 5.222802 2.178819 4.555983 2.704184 3.907122 1.093440 2.781574 3.440370 2.168404 2.827674 3.795344 3.849792 4.602070 4.628919 7.296929 6.957139 8.752278 8.398870 5.510316 6.591421 9.353360 9.248689 10.667136 10.239040 6.740855 5.851442 10.848099 4.183654 5.490136 5.000898 0.000000 2.929676 6.828592 6.802559 8.804622 4.634333 6.269586 6.415492 8.246306 6.090277 7.491398 9.109261 5.058538 3.460332 5.779135 3.950540 5.976517 5.447988 2.177812 3.442033 6.317046 1.093611 2.181828 6.177107 7.629142 7.375070 8.622886 8.516574 6.650870 5.390973 8.677095 8.515731 5.799276 6.918917 7.438239 7.530275 10.147638 9.155384 5.752706 4.336200 9.590298 5.291855 6.977927 2.494566 4.341613 0.000000 4.697154 6.141893 5.918623 7.944431 4.430484 4.019430 5.842405 6.700804 4.824315 7.325018 8.026498 5.100610 3.665006 5.144235 2.722153 5.042987 2.774020 4.398645 2.747982 2.185198 4.420125 3.674203 1.095260 3.444065 2.172350 3.919380 3.438109 5.308289 5.573192 7.045986 6.290389 3.807977 5.189590 7.922730 7.533536 8.680588 8.612681 6.148794 5.199215 8.909103 5.214362 6.004429 5.327413 2.700535 5.343349 0.000000 7.201078 5.646306 7.930052 10.442219 5.409701 2.508668 8.606231 8.381073 6.510490 10.111428 9.919069 6.620067 5.237221 4.917015 4.121812 3.871611 2.694829 6.525824 4.701847 2.165375 6.903860 6.095095 3.430992 1.094214 3.918954 2.186635 3.449097 8.338083 8.526126 8.127024 8.099062 5.980335 6.129370 10.520311 10.689461 10.378053 10.322386 7.224368 7.303834 11.463823 4.375665 4.092698 7.405965 4.297858 7.981225 4.337085 0.000000 6.279541 8.214741 7.718002 9.284085 6.799020 5.795893 7.555047 8.169705 6.786416 8.915242 9.442163 7.383578 6.144038 7.335753 5.087696 7.088869 4.721297 6.872639 4.897742 3.450117 6.734788 5.794363 2.174923 3.920531 1.095560 3.440777 2.179302 6.753024 7.495862 8.540038 7.472887 5.703260 7.001452 9.703691 9.006373 9.891593 10.217893 8.412026 7.532110 10.181568 7.371236 7.898806 7.798334 4.393901 7.563457 2.495845 5.014396 0.000000 8.328771 7.874440 9.373621 11.517053 7.496429 4.888869 9.871930 9.619285 8.095879 11.339616 11.119361 8.528115 7.213339 7.200575 5.971862 6.328971 4.691330 8.414271 6.220971 3.448444 8.588889 7.577916 3.919921 2.172404 3.439659 1.095642 2.180762 9.345427 9.912832 9.475284 9.069749 7.355843 7.747214 11.943333 11.795926 11.433190 11.719870 9.252011 9.136179 12.501189 6.822107 6.583030 9.363566 5.529460 9.626694 5.015017 2.521277 4.347311 0.000000 7.946124 8.936368 9.284182 11.008089 8.043664 6.131984 9.430251 9.527549 8.208655 10.824184 10.908856 8.836572 7.563540 8.167636 6.334764 7.598919 5.436524 8.551287 6.296795 3.940386 8.521020 7.458743 3.442718 3.442285 2.180585 2.183573 1.095751 8.679853 9.485690 9.655654 8.796191 7.244827 8.109444 11.590773 11.068365 11.214656 11.673391 9.741863 9.228204 11.931088 8.011828 8.138127 9.521432 5.568147 9.455572 4.342210 4.357514 2.512748 2.514391 0.000000 C21H23ClN4O 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 0 359.70389999999975 AuxInfo=1/0/N:27,25,26,23,24,21,18,10,11,7,8,9,12,19,16,20,22,15,13,14,17,1,4,6,3,5,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,27.1/rA:50ClO1NNNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s4s7;s4s8;s5s9;s5;s2s5;s13;s6s14;s6s15;s13;s15;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1985005 0.1015680 0.0903399 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= 22578 NPrTT= 114161 LenC2= 18727 LenP2D= 57096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.63D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 304 305 305 305 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1566.33363769226 -1565.40225651713 0.931381175135 -1566.22381514203 -0.821558624900 -1566.65636578924 -0.432550647209 -1566.70104378673 -0.044677997494 -1566.73808402402 -0.037040237287 -1566.74037247604 -0.002288452019 -1566.74071414056 -0.000341664529 -1566.74108460746 -0.000370466895 -1566.74112538046 -0.000040773003 -1566.74114312691 -0.000017746449 -1566.74159714438 -0.000454017465 -1566.74160212280 -0.000004978429 -1566.74159879398 0.000003328827 -1566.74160583562 -0.000007041643 -1566.74160603973 -0.000000204112 -1566.74160605346 -0.000000013730 -1566.74160605410 -0.000000000634 -1566.74160605419 -0.000000000090 -1566.74160605423 -0.000000000044 -1566.74160605 20 1.559921181376e+03 -8.707665611525e+03 3.060865432489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 720000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 5.18D+02 7.72D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.21D+02 1.41D+00. 150 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 5.66D-01 1.06D-01. 150 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 6.81D-04 1.86D-03. 107 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 1.32D-07 2.39D-05. 13 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 1.09D-11 1.89D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 4.43D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 723 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.634 -12.709 282.681 -41.779 -15.875 253.051 464.253 -24.710 519.936 -119.570 -76.266 525.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9860.400S 2017-04-27T05:05:17.000+02:00 -100.71503 -18.74715 -14.05476 -14.00721 -13.98949 -13.97858 -10.01053 -9.98306 -9.98055 -9.96457 -9.94910 -9.94194 -9.93919 -9.93882 -9.93747 -9.93600 -9.92568 -9.92137 -9.91840 -9.91801 -9.91636 -9.91607 -9.91568 -9.91482 -9.91419 -9.91310 -9.90970 -9.19401 -7.01984 -7.00602 -7.00565 -0.96326 -0.88678 -0.85819 -0.85113 -0.82438 -0.80625 -0.78440 -0.77454 -0.72570 -0.70680 -0.69698 -0.68758 -0.68242 -0.68038 -0.65285 -0.62045 -0.60452 -0.58084 -0.57367 -0.56262 -0.55746 -0.54914 -0.52808 -0.50572 -0.49342 -0.48174 -0.46652 -0.46321 -0.45402 -0.44734 -0.44666 -0.42949 -0.42435 -0.41560 -0.41496 -0.40859 -0.40110 -0.40068 -0.39617 -0.38729 -0.38134 -0.37833 -0.37619 -0.36766 -0.36694 -0.36420 -0.35603 -0.34950 -0.34482 -0.34035 -0.33852 -0.32733 -0.31552 -0.31159 -0.30881 -0.30670 -0.30305 -0.29480 -0.29162 -0.29027 -0.28102 -0.25795 -0.25623 -0.23433 -0.23111 -0.21690 -0.20982 -0.20523 -0.16869 -0.16381 -0.09702 -0.07181 -0.06425 -0.04339 -0.03397 -0.02765 -0.00079 0.05725 0.06158 0.07618 0.07770 0.08339 0.09137 0.09340 0.10101 0.10537 0.10652 0.11499 0.12164 0.12313 0.12555 0.12924 0.13193 0.13253 0.13815 0.13869 0.14236 0.14816 0.15223 0.15654 0.15996 0.16102 0.16256 0.16640 0.17521 0.17862 0.17958 0.18663 0.19004 0.19856 0.20300 0.20483 0.20704 0.21106 0.21382 0.21799 0.21825 0.22508 0.23180 0.23460 0.24342 0.25170 0.25578 0.26040 0.26883 0.27003 0.27786 0.28228 0.28428 0.28875 0.29510 0.30807 0.31163 0.31355 0.32143 0.32488 0.33190 0.33532 0.33880 0.34240 0.34305 0.34665 0.35045 0.35459 0.35779 0.36312 0.36464 0.36570 0.37321 0.37640 0.37963 0.38501 0.38792 0.39175 0.39510 0.39807 0.40533 0.40872 0.41000 0.41733 0.42118 0.43116 0.43380 0.43982 0.45208 0.45425 0.46202 0.46683 0.47364 0.48221 0.48524 0.49010 0.49236 0.50155 0.51452 0.51848 0.52582 0.53038 0.54219 0.55891 0.56729 0.57666 0.57942 0.59367 0.59720 0.60212 0.61120 0.62169 0.63070 0.63812 0.65018 0.65833 0.66782 0.67560 0.68304 0.68742 0.68936 0.71380 0.72519 0.72948 0.74803 0.77018 0.77772 0.79686 0.81286 0.81716 0.84062 0.84875 0.85475 0.87222 0.88192 0.89430 0.90049 0.90796 0.91172 0.91708 0.92356 0.93134 0.93970 0.94992 0.95479 0.96371 0.96802 0.97939 0.98899 0.99242 1.00380 1.01342 1.02744 1.04858 1.06271 1.07686 1.08924 1.10370 1.11360 1.11447 1.12475 1.13258 1.13505 1.14759 1.15756 1.16520 1.18001 1.18672 1.19870 1.22217 1.23730 1.26274 1.27128 1.28109 1.30260 1.33847 1.34541 1.40374 1.43414 1.46024 1.47701 1.49244 1.49327 1.53719 1.58103 1.69753 5.86483 5.89736 5.89975 8.80777 22.25267 22.39643 22.44425 22.49025 22.51207 22.54386 22.55130 22.55513 22.57043 22.57623 22.60482 22.61263 22.62329 22.65386 22.66539 22.66849 22.67918 22.68313 22.70321 22.76263 22.77143 31.49348 31.52834 31.54055 31.55365 41.55164 217.71171 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 Cl O N N N N 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 -0.046132 -0.232915 -0.090395 -0.296594 -0.231679 -0.033087 -0.318468 -0.332805 -0.343617 -0.420292 -0.415365 -0.405483 0.306486 0.158283 0.211688 -0.611026 -0.019198 -0.355396 -0.330610 0.318165 -0.235160 -0.142081 -0.367534 -0.379815 -0.236254 -0.229001 -0.237647 0.197646 0.189588 0.213113 0.190536 0.189866 0.251241 0.189063 0.206227 0.208150 0.190885 0.261995 0.219457 0.268269 0.237142 0.269933 0.252514 0.297604 0.261989 0.253609 0.274875 0.230048 0.230252 0.231932 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 Cl O N N N N C C C C C C C C C C C C C C C C C C C C C -0.046132 -0.232915 -0.090395 -0.028325 -0.231679 -0.033087 0.068767 0.070844 0.097490 -0.025002 -0.016330 0.075969 0.306486 0.158283 0.211688 -0.103952 -0.019198 -0.102883 -0.033006 0.318165 0.026829 -0.142081 -0.113925 -0.104939 -0.006205 0.001251 -0.005715 0.00000 -2.75552561e-01 8.22739067e-01 -1.01337916e+00 2.86634420e+02 -1.27090419e+01 2.82680773e+02 -4.17792255e+01 -1.58746826e+01 2.53050594e+02 -4.5135 -2.0929 -0.0016 -0.0009 0.0003 5.5220 16.3205 24.8277 33.6350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2729 24.2160 33.1261 47.6725 55.5864 63.0194 72.9103 81.7168 102.8467 113.0879 127.1710 171.0248 198.9445 208.1719 237.1479 257.2910 268.5048 280.3555 288.9292 313.1811 322.7118 329.0851 364.2797 378.9683 388.9145 405.8458 410.3692 428.8777 439.2831 454.3796 464.1936 479.5230 493.1924 516.0733 538.2631 559.1327 572.0750 615.3268 642.7084 651.1776 673.1096 684.8972 690.6369 701.0468 721.9971 753.6677 762.7326 780.1957 787.0129 788.9553 822.5579 847.7092 859.7204 884.1205 897.6677 904.9256 922.7075 929.1235 940.0753 951.7997 970.2516 984.6312 987.9471 989.8522 1003.0710 1011.5060 1027.2354 1041.5632 1051.5890 1059.5522 1062.7715 1069.5519 1084.5310 1089.8270 1100.8721 1130.0942 1138.9084 1144.1017 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