Gaussian 09 GINC-KIMIK2067 CBGUSER 000289939 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 325.66449999999975 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s4s7;s6s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27474.inp" -scrdir="/scratch/" chk=000289939.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289939 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 8 41 12 9 11 12 6 8 19 10 30 8 9 10 25 12 26 27 15 28 13 14 29 16 31 32 17 33 34 20 21 18 35 36 18 37 38 39 40 42 43 44 22 45 23 46 24 47 24 48 1.7276 1.4144 0.9918 1.212 1.491 1.4875 1.3909 1.4427 1.4983 1.4931 1.5116 1.0368 1.5567 1.5464 1.5478 1.1137 1.5594 1.1104 1.1104 1.5164 1.1186 1.5427 1.5426 1.1285 1.5343 1.1054 1.1067 1.5345 1.1066 1.1051 1.4032 1.404 1.5351 1.1064 1.1078 1.5351 1.1078 1.1063 1.1062 1.1068 1.1014 1.1042 1.1023 1.3979 1.0891 1.3962 1.096 1.3957 1.0893 1.3969 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 8 9 9 11 6 6 8 5 5 10 8 8 8 9 9 10 2 2 2 5 5 7 4 4 4 7 7 26 6 6 6 7 7 15 4 4 4 13 13 14 3 3 4 11 11 11 16 16 31 11 11 11 17 17 33 10 10 20 13 13 13 18 18 35 14 14 14 18 18 37 16 16 16 17 17 39 5 5 5 42 42 43 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 11 12 12 8 19 19 10 30 30 9 10 25 10 25 25 5 7 12 7 12 12 7 26 27 26 27 27 7 15 28 15 28 28 13 14 29 14 29 29 4 8 8 16 31 32 31 32 32 17 33 34 33 34 34 20 21 21 18 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 110.8228 122.2309 114.1 123.6626 108.8936 109.7499 113.667 110.2017 105.4265 109.5659 105.356 104.2292 110.1028 114.58 110.5601 111.5813 114.2488 108.241 110.7902 107.7335 109.1963 106.2774 105.8004 110.1905 110.0217 111.2681 112.1724 107.4115 106.4983 108.2962 109.6899 112.2644 110.6544 109.3545 110.7063 110.6595 106.2267 111.1181 108.9617 109.0201 125.9935 126.6136 107.3262 109.8734 110.7354 109.9665 109.8533 110.1889 106.1649 109.842 109.9574 110.729 110.193 109.7927 106.272 119.1162 121.0615 119.8194 111.431 109.7129 109.8436 109.9782 109.8404 105.8846 111.3954 109.8531 109.7288 109.8437 109.9861 105.8858 111.3669 109.8609 109.7897 109.8644 109.7974 106.0211 114.5098 109.0341 107.6941 107.7137 109.6967 108.0213 120.3885 120.4224 119.188 120.3727 119.9018 119.7254 118.6559 120.672 120.6717 118.7067 120.6469 120.6463 118.9541 118.991 122.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 41 41 41 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 8 8 19 19 6 6 6 19 19 19 6 6 6 8 8 8 5 5 5 30 30 30 9 9 9 10 10 10 25 25 25 8 8 8 10 10 10 25 25 25 8 8 8 9 9 9 25 25 25 2 2 5 5 7 7 6 6 7 7 28 28 4 4 4 14 14 14 29 29 29 4 4 4 13 13 13 29 29 29 11 11 11 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 10 10 21 21 10 10 20 20 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 45 45 15 15 46 46 20 20 47 47 21 21 48 48 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 6 6 6 6 8 8 8 8 8 8 19 19 19 19 19 19 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 7 12 7 26 27 7 26 27 13 14 29 13 14 29 3 8 3 8 10 30 10 30 2 7 12 2 7 12 42 43 44 42 43 44 7 15 28 7 15 28 2 5 12 2 5 12 2 5 12 4 26 27 4 26 27 4 26 27 6 15 28 6 15 28 6 15 28 3 4 3 4 3 4 20 21 20 21 20 21 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 22 45 22 45 23 46 23 46 17 39 40 17 39 40 17 39 40 16 39 40 16 39 40 16 39 40 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 22 -79.8416 160.1456 43.9905 173.6234 53.2442 -65.0068 -5.4755 -125.8546 115.8944 -62.6383 61.0151 179.2109 116.3733 -119.9733 -1.7775 175.8293 -1.3518 -3.2548 179.5641 1.5091 -116.6367 -123.4979 118.3563 -111.8181 8.4784 123.4984 10.8628 131.1592 -113.8208 72.1512 -48.5812 -165.5546 -50.0574 -170.7897 72.2369 -10.8821 110.0566 -130.6648 104.6862 -134.3751 -15.0964 -129.6328 106.3532 -10.5831 109.3928 -14.6212 -131.5575 -10.4019 -134.4159 108.6478 9.763 129.4366 -110.2076 123.7116 -116.6148 3.7411 -109.1632 10.5103 130.8662 15.2661 -103.0962 134.4216 -99.3423 142.2955 19.8132 134.0574 15.6951 -106.7871 -52.2029 124.9557 74.4779 -108.3635 -169.5679 7.5907 111.2401 -68.1417 -131.4649 49.1533 -8.2497 172.3685 -178.7806 59.6875 -57.3299 57.8302 -63.7017 179.2809 -62.3095 176.1586 59.1412 178.69 57.2604 -59.8791 -57.894 -179.3236 63.5369 62.211 -59.2186 -176.3581 -56.1648 -178.2062 65.7921 65.8934 -56.1481 -172.1498 -177.4822 60.4764 -55.5253 56.2947 -65.649 178.3332 177.583 55.6393 -60.3785 -65.6956 172.3607 56.3429 -179.89 -0.2879 -0.5004 179.1017 179.8477 -0.0553 0.4702 -179.4328 55.2776 177.2338 -66.545 177.1656 -60.8782 55.343 -66.6811 55.2751 171.4963 -55.34 -177.2941 66.4782 66.6091 -55.345 -171.5727 -177.2296 60.8163 -55.4114 0.2007 179.973 -179.4063 0.366 -0.1414 179.9929 179.7617 -0.1039 -179.8708 0.1344 0.3569 -179.6379 179.8413 -0.1639 -0.293 179.7018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16141 LenP2D= 50301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.19D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00306 0.00460 0.00471 0.00487 0.00555 0.00579 0.00643 0.00734 0.00888 0.01257 0.01483 0.01664 0.01841 0.01853 0.02061 0.02086 0.02107 0.02129 0.02131 0.02135 0.02136 0.02215 0.02446 0.02768 0.03325 0.03625 0.03753 0.03928 0.04135 0.04185 0.04345 0.04738 0.04766 0.04773 0.04811 0.05160 0.05396 0.05502 0.05514 0.05602 0.05978 0.05984 0.06406 0.06565 0.06598 0.06920 0.07555 0.07621 0.07940 0.07946 0.08053 0.08069 0.08109 0.08111 0.08211 0.08320 0.08637 0.09046 0.09500 0.09929 0.12018 0.12032 0.14097 0.14295 0.15239 0.15674 0.15933 0.15973 0.15999 0.16001 0.16027 0.16116 0.16362 0.17001 0.17390 0.17979 0.19083 0.20873 0.21182 0.22027 0.22710 0.23524 0.24528 0.24963 0.25009 0.25024 0.25332 0.25847 0.27075 0.27183 0.27378 0.27786 0.28371 0.28657 0.28755 0.29173 0.29333 0.30010 0.30792 0.31543 0.31754 0.32199 0.32544 0.32569 0.32771 0.32831 0.32851 0.32947 0.32959 0.32971 0.32992 0.33000 0.33025 0.33104 0.33131 0.33243 0.33428 0.33511 0.33640 0.33753 0.34173 0.34750 0.34873 0.34917 0.35262 0.38935 0.41628 0.41749 0.42233 0.42384 0.44044 0.45217 0.45740 0.46159 0.48181 0.49188 0.90413 RFO step: Lambda=-6.25781278D-08. 1 2 3 0.00162539 0.00000135 0.00000000 0.00000078 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 3.45357 2.75271 1.88634 2.39958 2.80007 2.79408 2.60033 2.78347 2.81866 2.79306 2.85928 1.95387 2.92878 2.95091 2.94124 2.07956 2.91777 2.08679 2.09623 2.88682 2.09283 2.92959 2.92850 2.09548 2.92558 2.09739 2.09034 2.92567 2.09114 2.09796 2.67907 2.68261 2.92421 2.09141 2.09624 2.92458 2.09621 2.09157 2.09149 2.09752 2.09314 2.08216 2.08583 2.66878 2.07329 2.66950 2.06992 2.65897 2.06691 2.65980 2.06741 1.85757 2.16543 1.97318 2.14415 1.92016 1.97989 2.04856 1.88847 1.86405 1.90694 1.80573 1.83396 1.91457 1.97884 1.93543 1.98292 1.99070 1.98709 1.88313 1.82874 1.93676 1.83148 1.83114 1.93210 1.92760 1.95066 1.93626 1.88646 1.80336 1.97172 1.86559 2.01814 1.92375 1.87593 1.95375 1.95401 1.82697 1.93969 1.88860 1.89540 2.23105 2.16223 1.88950 1.93135 1.91585 1.90978 1.90206 1.92971 1.87418 1.93191 1.91191 1.91385 1.92936 1.90178 1.87408 2.07219 2.14159 2.06918 1.94516 1.91561 1.90521 1.92630 1.90697 1.86263 1.94511 1.90555 1.91575 1.90653 1.92600 1.86295 1.94003 1.92192 1.90728 1.92153 1.90732 1.86410 1.97851 1.89077 1.89360 1.90247 1.90678 1.88981 2.12076 2.08894 2.07347 2.10705 2.09908 2.07705 2.06614 2.11265 2.10439 2.07849 2.10430 2.10040 2.07797 2.08046 2.12475 -1.66898 2.51652 0.49136 2.95273 0.84572 -1.24296 -0.21951 -2.32651 1.86799 -1.16575 1.02567 3.07566 2.00941 -2.08236 -0.03237 3.07567 -0.03560 -0.09613 3.07578 0.15078 -1.90025 -2.18333 2.04882 -2.00459 0.17976 2.14746 0.29419 2.47854 -1.83694 1.09485 -1.01903 -3.06696 -1.17646 2.99283 0.94491 -0.41239 1.78110 -2.44231 1.61091 -2.47878 -0.41901 -2.44686 1.64970 -0.39169 1.75681 -0.42981 -2.47120 -0.38093 -2.56756 1.67424 0.37246 2.46717 -1.70923 2.34920 -1.83928 0.26751 -1.67893 0.41577 2.52256 0.51403 -1.64932 2.50229 -1.44561 2.67423 0.54266 2.60695 0.44361 -1.68797 -0.71042 2.40233 1.48221 -1.68823 -2.83501 0.27773 1.71895 -1.39952 -2.49163 0.67309 -0.33477 2.82995 -3.09865 1.08450 -0.96808 0.98527 -1.11477 3.11584 -1.09432 3.08882 1.03625 3.09906 0.96716 -1.08537 -0.98500 -3.11691 1.11375 1.09052 -1.04139 -3.09392 -0.97364 -3.11305 1.13435 1.13462 -1.00479 -3.04059 -3.09248 1.05130 -0.98450 0.97286 -1.13478 3.11195 3.09452 0.98689 -1.04957 -1.13308 3.04247 1.00601 -3.11756 0.01845 0.00188 3.13789 3.11455 -0.02307 -0.00396 -3.14158 0.96341 3.09766 -1.14312 3.09667 -1.05227 0.99014 -1.14354 0.99071 3.03312 -0.96279 -3.09727 1.14371 1.14427 -0.99020 -3.03241 -3.09599 1.05273 -0.98948 0.00079 -3.13907 -3.13527 0.00805 0.00333 -3.14001 3.14100 -0.00235 -3.13878 -0.00147 0.00109 3.13840 3.13674 -0.00057 -0.00310 -3.14041 0.00005 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00006 0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 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0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00024 -0.00023 0.00003 0.00000 -0.00006 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00010 0.00002 0.00008 -0.00009 0.00002 0.00007 -0.00007 -0.00008 0.00015 0.00096 0.00091 0.00081 -0.00041 -0.00027 -0.00008 0.00089 0.00103 0.00122 0.00004 0.00013 0.00013 -0.00139 -0.00130 -0.00129 -0.00072 -0.00032 0.00056 0.00096 0.00193 0.00195 0.00210 0.00212 -0.00166 -0.00174 -0.00156 -0.00168 -0.00175 -0.00157 0.00145 0.00146 0.00154 0.00161 0.00163 0.00171 -0.00128 -0.00152 -0.00138 -0.00118 -0.00143 -0.00128 0.00086 0.00091 0.00089 0.00089 0.00094 0.00092 0.00083 0.00088 0.00086 -0.00108 -0.00114 -0.00128 -0.00110 -0.00116 -0.00130 -0.00121 -0.00127 -0.00141 0.00016 0.00028 0.00017 0.00010 0.00022 0.00010 0.00028 0.00041 0.00029 -0.00005 -0.00043 -0.00018 -0.00057 0.00000 -0.00038 -0.00137 -0.00159 -0.00157 -0.00179 -0.00145 -0.00167 0.00022 0.00022 0.00017 0.00014 0.00014 0.00009 0.00014 0.00014 0.00010 -0.00020 -0.00015 -0.00018 -0.00012 -0.00007 -0.00010 -0.00018 -0.00013 -0.00016 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 0.00006 0.00007 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00003 -0.00007 -0.00006 -0.00005 -0.00014 0.00016 0.00007 0.00011 -0.00003 -0.00011 -0.00025 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00006 0.00001 0.00000 0.00004 0.00002 0.00001 0.00005 -0.00011 0.00002 -0.00001 0.00011 0.00001 -0.00001 0.00014 0.00012 0.00009 0.00000 -0.00003 -0.00012 -0.00005 0.00005 -0.00003 0.00007 3.45374 2.75263 1.88640 2.39967 2.80010 2.79410 2.60029 2.78321 2.81912 2.79314 2.85922 1.95392 2.92887 2.95106 2.94133 2.07952 2.91757 2.08683 2.09622 2.88680 2.09281 2.92964 2.92840 2.09549 2.92557 2.09737 2.09034 2.92571 2.09114 2.09795 2.67908 2.68261 2.92419 2.09141 2.09624 2.92458 2.09620 2.09157 2.09149 2.09752 2.09313 2.08213 2.08585 2.66882 2.07328 2.66951 2.06993 2.65893 2.06688 2.65977 2.06738 1.85742 2.16543 1.97323 2.14414 1.92002 1.98007 2.04842 1.88851 1.86415 1.90685 1.80582 1.83392 1.91468 1.97879 1.93531 1.98293 1.99064 1.98698 1.88313 1.82887 1.93668 1.83160 1.83123 1.93208 1.92763 1.95052 1.93649 1.88631 1.80328 1.97175 1.86559 2.01798 1.92387 1.87605 1.95377 1.95404 1.82693 1.93973 1.88853 1.89541 2.23099 2.16215 1.88962 1.93128 1.91588 1.90977 1.90208 1.92972 1.87421 1.93183 1.91193 1.91390 1.92934 1.90181 1.87407 2.07213 2.14164 2.06920 1.94514 1.91565 1.90519 1.92627 1.90700 1.86261 1.94511 1.90552 1.91577 1.90658 1.92597 1.86294 1.94006 1.92190 1.90730 1.92153 1.90730 1.86409 1.97875 1.89054 1.89363 1.90247 1.90672 1.88983 2.12077 2.08894 2.07346 2.10706 2.09906 2.07707 2.06604 2.11267 2.10447 2.07840 2.10432 2.10046 2.07789 2.08038 2.12490 -1.66803 2.51743 0.49216 2.95232 0.84545 -1.24304 -0.21861 -2.32548 1.86921 -1.16571 1.02580 3.07579 2.00802 -2.08365 -0.03366 3.07495 -0.03592 -0.09558 3.07674 0.15271 -1.89830 -2.18123 2.05095 -2.00625 0.17802 2.14590 0.29251 2.47679 -1.83852 1.09630 -1.01758 -3.06542 -1.17485 2.99446 0.94662 -0.41367 1.77958 -2.44369 1.60973 -2.48021 -0.42029 -2.44600 1.65060 -0.39080 1.75770 -0.42888 -2.47027 -0.38010 -2.56668 1.67511 0.37139 2.46603 -1.71051 2.34811 -1.84044 0.26621 -1.68014 0.41450 2.52115 0.51418 -1.64903 2.50246 -1.44551 2.67446 0.54276 2.60723 0.44402 -1.68768 -0.71047 2.40189 1.48203 -1.68880 -2.83501 0.27735 1.71758 -1.40111 -2.49320 0.67129 -0.33622 2.82828 -3.09843 1.08471 -0.96791 0.98541 -1.11463 3.11593 -1.09418 3.08897 1.03635 3.09886 0.96701 -1.08555 -0.98512 -3.11698 1.11365 1.09034 -1.04152 -3.09408 -0.97365 -3.11304 1.13436 1.13462 -1.00478 -3.04056 -3.09243 1.05136 -0.98443 0.97287 -1.13480 3.11194 3.09450 0.98683 -1.04962 -1.13311 3.04240 1.00596 -3.11761 0.01831 0.00204 3.13796 3.11466 -0.02309 -0.00407 3.14136 0.96340 3.09765 -1.14314 3.09668 -1.05225 0.99014 -1.14354 0.99071 3.03311 -0.96277 -3.09725 1.14376 1.14428 -0.99020 -3.03237 -3.09597 1.05274 -0.98943 0.00068 -3.13906 -3.13529 0.00816 0.00334 -3.14003 3.14114 -0.00223 -3.13868 -0.00147 0.00106 3.13828 3.13669 -0.00052 -0.00313 -3.14034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.009224 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.801036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 8 41 12 9 11 12 6 8 19 10 30 8 9 10 25 12 26 27 15 28 13 14 29 16 31 32 17 33 34 20 21 18 35 36 18 37 38 39 40 42 43 44 22 45 23 46 24 47 24 48 1.8275 1.4567 0.9982 1.2698 1.4817 1.4786 1.376 1.473 1.4916 1.478 1.5131 1.0339 1.5498 1.5616 1.5564 1.1005 1.544 1.1043 1.1093 1.5276 1.1075 1.5503 1.5497 1.1089 1.5482 1.1099 1.1062 1.5482 1.1066 1.1102 1.4177 1.4196 1.5474 1.1067 1.1093 1.5476 1.1093 1.1068 1.1068 1.11 1.1076 1.1018 1.1038 1.4123 1.0971 1.4126 1.0954 1.4071 1.0938 1.4075 1.094 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 8 9 9 11 6 6 8 5 5 10 8 8 8 9 9 10 2 2 2 5 5 7 4 4 4 7 7 26 6 6 6 7 7 15 4 4 4 13 13 14 3 3 4 11 11 11 16 16 31 11 11 11 17 17 33 10 10 20 13 13 13 18 18 35 14 14 14 18 18 37 16 16 16 17 17 39 5 5 5 42 42 43 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 11 12 12 8 19 19 10 30 30 9 10 25 10 25 25 5 7 12 7 12 12 7 26 27 26 27 27 7 15 28 15 28 28 13 14 29 14 29 29 4 8 8 16 31 32 31 32 32 17 33 34 33 34 34 20 21 21 18 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 106.4311 124.0697 113.0551 122.8508 110.017 113.4396 117.374 108.2012 106.8023 109.2594 103.4608 105.0783 109.6965 113.3791 110.8918 113.6127 114.0587 113.8518 107.8954 104.779 110.9683 104.9358 104.9168 110.7014 110.4433 111.7648 110.9398 108.0863 103.3248 112.9714 106.8906 115.631 110.2228 107.4831 111.9415 111.9566 104.6775 111.1358 108.2087 108.5982 127.8295 123.8865 108.2602 110.6584 109.7701 109.4224 108.9802 110.5645 107.3827 110.6903 109.5443 109.6554 110.544 108.9639 107.3769 118.7278 122.7042 118.5551 111.4494 109.7563 109.1602 110.369 109.2611 106.7206 111.4469 109.1801 109.7643 109.2361 110.3515 106.7389 111.1553 110.118 109.2793 110.0956 109.2814 106.8052 113.3603 108.3332 108.4953 109.0034 109.2506 108.2779 121.5107 119.6876 118.8009 120.7248 120.2684 119.0064 118.3813 121.0459 120.5728 119.0885 120.5676 120.3438 119.0587 119.2016 121.7392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 41 41 41 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 8 8 19 19 6 6 6 19 19 19 6 6 6 8 8 8 5 5 5 30 30 30 9 9 9 10 10 10 25 25 25 8 8 8 10 10 10 25 25 25 8 8 8 9 9 9 25 25 25 2 2 5 5 7 7 6 6 7 7 28 28 4 4 4 14 14 14 29 29 29 4 4 4 13 13 13 29 29 29 11 11 11 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 10 10 21 21 10 10 20 20 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 15 15 45 45 15 15 46 46 20 20 47 47 21 21 48 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 6 6 6 6 8 8 8 8 8 8 19 19 19 19 19 19 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 7 12 7 26 27 7 26 27 13 14 29 13 14 29 3 8 3 8 10 30 10 30 2 7 12 2 7 12 42 43 44 42 43 44 7 15 28 7 15 28 2 5 12 2 5 12 2 5 12 4 26 27 4 26 27 4 26 27 6 15 28 6 15 28 6 15 28 3 4 3 4 3 4 20 21 20 21 20 21 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 22 45 22 45 23 46 23 46 17 39 40 17 39 40 17 39 40 16 39 40 16 39 40 16 39 40 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 -95.6258 144.1862 28.1526 169.1789 48.4563 -71.2166 -12.5767 -133.2994 107.0278 -66.7924 58.7667 176.2225 115.1306 -119.3103 -1.8545 176.223 -2.0396 -5.5081 176.2293 8.6393 -108.8763 -125.0955 117.389 -114.8546 10.2995 123.0403 16.8559 142.0101 -105.2491 62.7305 -58.3863 -175.7239 -67.4064 171.4768 54.1392 -23.6281 102.0496 -139.9342 92.2985 -142.0237 -24.0076 -140.195 94.5207 -22.442 100.6578 -24.6266 -141.5892 -21.826 -147.1103 95.927 21.3406 141.3582 -97.9316 134.5995 -105.383 15.3272 -96.1954 23.8221 144.5323 29.4516 -94.499 143.3708 -82.8271 153.2224 31.0921 149.3673 25.4168 -96.7134 -40.7038 137.6431 84.9245 -96.7285 -162.4342 15.9127 98.4885 -80.1867 -142.7597 38.565 -19.1807 162.1441 -177.5394 62.137 -55.4669 56.4519 -63.8717 178.5245 -62.6999 176.9766 59.3727 177.5633 55.4141 -62.1873 -56.4364 -178.5856 63.8131 62.4819 -59.6673 -177.2686 -55.7852 -178.3645 64.9932 65.0088 -57.5705 -174.2128 -177.1859 60.2348 -56.4075 55.7409 -65.0178 178.3018 177.3031 56.5444 -60.136 -64.9206 174.3207 57.6403 -178.6231 1.0573 0.1078 179.7881 178.4504 -1.3216 -0.227 180.001 55.1992 177.4826 -65.4957 177.4259 -60.2907 56.731 -65.5201 56.7633 173.785 -55.164 -177.4603 65.5297 65.5619 -56.7344 -173.7444 -177.3869 60.3168 -56.6932 0.0452 -179.8557 -179.6379 0.4612 0.191 -179.9096 179.9658 -0.1347 -179.8387 -0.0842 0.0626 179.8172 179.7218 -0.0324 -0.1779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.66449999999975 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0.10467 0.17865 0.11812 1.17428 0.81424 0.72234 0.62334 0.86743 0.90038 0.89714 0.10228 0.16017 0.13905 1.17428 0.81428 0.72344 0.61816 0.91830 0.88778 0.85788 0.18700 0.16089 0.05731 1.17430 0.81424 0.73751 0.68566 0.91785 0.80150 0.95608 0.19047 0.09768 0.25225 1.17436 0.81401 0.75223 0.54574 0.90982 0.87023 0.85084 0.11464 0.21265 0.23348 1.17433 0.81394 0.75330 0.55229 0.92530 0.87358 0.83735 0.07278 0.19632 0.14022 1.17435 0.81406 0.75171 0.50920 0.92531 0.86849 0.83978 0.09580 0.13710 0.09267 1.17434 0.81403 0.75036 0.52375 0.91061 0.86550 0.85826 0.01296 0.13535 0.20812 1.17438 0.81397 0.75439 0.61237 0.80012 0.91846 0.87922 -0.03306 0.11060 0.12947 0.50690 0.18671 0.51451 0.25873 0.51593 0.26439 0.51393 0.25253 0.50254 0.25276 0.50616 0.21019 0.51627 0.28949 0.51378 0.26176 0.51393 0.26389 0.51665 0.28499 0.51518 0.28150 0.51362 0.28079 0.51362 0.28090 0.51526 0.28208 0.51543 0.27874 0.51457 0.29162 0.47658 0.15283 0.51366 0.25929 0.51046 0.24771 0.51315 0.26112 0.51982 0.24622 0.51081 0.20082 0.51515 0.23223 0.51474 0.23126 2.8801 -3.4995 -1.1214 4.6689 -166.3528 -145.5056 -147.7340 -9.1379 3.2015 5.6527 -13.1553 7.6919 5.4634 -9.1379 3.2015 5.6527 337.4788 13.4831 -77.4823 24.2251 -38.8733 -50.0456 62.3832 2.7026 -17.7881 -21.6344 -14048.8802 -2058.1104 -1023.2784 593.9051 605.3364 578.0303 21.8613 439.4082 3.9345 -2566.7435 -2424.1318 -501.3573 76.1798 154.8924 198.5998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.66449999999975 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s4s7;s6s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.094005 0.000000 9.850319 2.846946 0.000000 9.422098 3.489428 2.376798 0.000000 7.557487 2.473497 3.248342 3.220048 0.000000 6.895277 3.455161 4.539872 3.819534 1.472950 0.000000 7.030730 2.519867 3.659734 2.413547 2.409601 2.407773 0.000000 7.534434 1.456670 2.486496 2.368312 1.491570 2.428668 1.549843 0.000000 8.444642 3.667666 3.615841 1.481732 3.161208 3.173303 1.561555 2.442785 0.000000 6.176353 3.353332 4.841102 3.676993 2.418928 1.513064 1.556438 2.465673 2.605731 0.000000 10.859136 4.814179 2.968474 1.478562 4.538007 5.142414 3.842180 3.796456 2.614630 5.060533 0.000000 9.024164 2.426541 1.269805 1.376038 2.501408 3.558611 2.453473 1.544018 2.384524 3.678713 2.507376 0.000000 11.248566 5.528084 3.991553 2.510475 5.728051 6.227843 4.466248 4.723585 3.243959 5.811617 1.550274 3.560892 0.000000 11.556569 5.924018 4.106132 2.510213 5.026669 5.374933 4.596858 4.686338 3.175494 5.473319 1.549694 3.590782 2.556844 0.000000 4.649761 3.677264 5.848055 4.981934 3.370361 2.535192 2.610214 3.365482 3.940106 1.527638 6.410073 4.792819 7.020012 6.953357 0.000000 12.793464 6.944154 5.028437 3.868588 7.053319 7.590201 5.981571 6.147212 4.682688 7.278793 2.548250 4.846491 1.548150 2.987267 8.536963 0.000000 13.064738 7.263200 5.120305 3.868718 6.497796 6.908826 6.079701 6.118994 4.635659 7.012110 2.548304 4.868891 2.987573 1.548200 8.482374 2.553082 0.000000 13.404849 7.761107 5.773216 4.374873 7.385178 7.760894 6.503558 6.740832 5.029491 7.584866 2.984902 5.490058 2.558004 2.558164 8.965762 1.547427 1.547619 0.000000 7.532218 2.792056 3.815271 4.500875 1.478025 2.467008 3.695365 2.537057 4.608283 3.544681 5.746583 3.495046 6.970587 6.275814 4.038274 8.247399 7.670455 8.630843 0.000000 4.106447 5.091544 7.206969 6.139262 4.566972 3.440212 3.821034 4.728558 4.928250 2.534854 7.502078 6.106298 8.054423 7.875081 1.417704 9.542439 9.391747 9.853813 5.177223 0.000000 4.113767 3.137110 5.769522 5.398998 3.660196 3.335323 3.095686 3.423494 4.629002 2.586943 6.863553 4.912736 7.417795 7.649682 1.419577 8.958581 9.151365 9.586178 3.959815 2.439074 0.000000 2.796021 5.892699 8.286190 7.395386 5.684970 4.673903 5.009814 5.809319 6.226761 3.849894 8.786225 7.255875 9.269560 9.243348 2.469263 10.780970 10.758446 11.172172 6.055370 1.412260 2.834721 0.000000 2.798388 4.297847 7.058323 6.785957 4.975059 4.591423 4.472673 4.794076 5.988096 3.879336 8.241521 6.273206 8.716360 9.048853 2.461683 10.262745 10.546306 10.934093 5.039931 2.819157 1.412641 2.458569 0.000000 1.827550 5.541872 8.196840 7.648058 5.828319 5.120338 5.247019 5.809960 6.651120 4.348909 9.087387 7.301298 9.541267 9.742497 2.822217 11.084171 11.257644 11.641468 5.973118 2.421453 2.431027 1.407065 1.407507 0.000000 6.671736 2.566045 4.081620 2.979746 3.310372 3.353019 1.100455 2.182355 2.207951 2.237326 4.305180 2.999100 4.590731 5.261613 2.733167 6.138832 6.654823 6.855055 4.410650 3.913235 2.905070 4.912373 4.143653 4.980981 0.000000 8.666768 4.362488 4.356940 2.138174 4.213864 4.114504 2.221868 3.342996 1.104282 3.251337 2.860263 3.205755 2.935811 3.445386 4.391152 4.365201 4.722428 4.782814 5.641508 5.238063 5.080077 6.475319 6.345051 6.930166 2.401155 0.000000 8.710746 4.402419 4.233223 2.138741 3.237969 2.926371 2.215192 3.025364 1.109276 2.625495 3.006159 3.041870 3.831335 3.006346 4.102855 5.094655 4.508077 5.108099 4.710185 4.893249 5.041424 6.276069 6.390457 6.893212 3.064278 1.791788 0.000000 6.572347 4.385497 5.551413 3.983130 3.258389 2.118866 2.200156 3.361917 2.670455 1.107477 5.200237 4.322459 5.868980 5.366950 2.139325 7.268987 6.870594 7.404295 4.466540 2.577076 3.442055 3.982322 4.589940 4.780959 2.829540 3.112901 2.365072 0.000000 11.369382 4.848518 2.453919 2.060731 4.719242 5.585236 4.439445 4.009492 3.462763 5.691653 1.108880 2.507607 2.169634 2.174230 6.995722 2.788608 2.792830 3.353736 5.718574 8.183948 7.293377 9.433030 8.663568 9.620334 4.894384 3.842213 3.886765 5.984002 0.000000 7.733607 4.245170 4.770801 3.775252 2.029556 1.033942 2.874315 3.008439 3.128775 2.095335 4.912309 3.777144 6.079402 4.851339 3.331555 7.332638 6.353369 7.303520 3.101937 4.022681 4.300653 5.336522 5.546436 5.957772 3.920749 4.073978 2.542459 2.218196 5.415854 0.000000 10.864240 5.783465 4.708804 2.788228 5.885292 6.130008 4.286900 4.902451 2.979865 5.514872 2.190709 4.017327 1.109891 2.832516 6.686297 2.178610 3.395157 2.832709 7.237011 7.580627 7.215907 8.791916 8.475789 9.169501 4.347876 2.346466 3.498734 5.401811 3.092032 5.951735 0.000000 10.940860 5.105693 3.755591 2.729630 5.783503 6.410709 4.423119 4.578201 3.519136 5.902942 2.183440 3.459445 1.106159 3.511039 6.950573 2.196230 3.989075 3.519863 6.922877 8.066333 7.145275 9.185029 8.379852 9.301342 4.331351 3.201251 4.341769 6.117308 2.491314 6.437367 1.785781 0.000000 11.473750 5.813108 3.962521 2.731093 4.543943 4.928732 4.645882 4.514378 3.412202 5.325856 2.184821 3.513792 3.512565 1.106583 6.836338 3.989899 2.196332 3.520307 5.684143 7.759820 7.550119 9.140243 8.959448 9.649731 5.477267 3.971844 3.044543 5.276276 2.500804 4.317251 3.838042 4.344692 0.000000 11.194092 6.176301 4.809406 2.786769 5.176914 5.224714 4.426888 4.864430 2.900922 5.142184 2.188944 4.044048 2.830293 1.110193 6.612813 3.393404 2.178665 2.831969 6.543358 7.381674 7.462240 8.762495 8.829377 9.385865 5.074918 2.978613 2.525557 4.828589 3.094580 4.634978 2.653529 3.834950 1.786299 0.000000 13.172229 7.587170 5.878225 4.685871 7.903694 8.385593 6.589755 6.888928 5.339808 7.916491 3.508066 5.670261 2.186304 3.991108 9.085602 1.106725 3.515321 2.193524 9.119548 10.045709 9.475403 11.231315 10.719562 11.516743 6.591297 4.827016 5.821916 7.869350 3.798451 8.173559 2.495417 2.534999 5.037219 4.218134 0.000000 13.259341 7.003385 4.784806 4.167842 7.220370 7.945237 6.417860 6.322615 5.240879 7.771341 2.822156 4.889453 2.180499 3.401339 9.021915 1.109283 2.835028 2.181175 8.277912 10.123626 9.326099 11.348484 10.636437 11.557391 6.593348 5.089746 5.701082 7.888276 2.606000 7.729832 3.091164 2.502659 4.225170 4.077189 1.778135 0.000000 13.533542 7.334411 4.886356 4.168758 6.654633 7.267872 6.514219 6.294831 5.197741 7.511686 2.822921 4.913504 3.402240 2.180787 8.968766 2.835044 1.109264 2.181004 7.677712 9.976119 9.520379 11.326887 10.923073 11.731969 7.097641 5.413129 5.160143 7.506852 2.611510 6.764986 4.079092 4.224621 2.503765 3.091547 3.845329 2.666167 0.000000 13.619044 8.081206 6.012309 4.685908 7.043460 7.310414 6.741105 6.845786 5.268912 7.493783 3.508052 5.702939 3.991102 2.186514 8.997517 3.515205 1.106811 2.193534 8.214719 9.799752 9.784728 11.193954 11.179466 11.800275 7.396979 5.370260 4.926512 7.231849 3.803904 6.626770 4.219543 5.036300 2.534480 2.495971 4.360273 3.845561 1.778399 0.000000 14.505468 8.758128 6.618265 5.418996 8.400801 8.817243 7.596560 7.774227 6.132124 8.683799 3.984588 6.463310 3.517036 3.516999 10.070030 2.190345 2.190227 1.106769 9.601008 10.958021 10.675944 12.278018 12.024249 12.744932 7.935508 5.879631 6.193306 8.498724 4.168341 8.334169 3.841599 4.360919 4.361020 3.841005 2.537551 2.499245 2.498495 2.537335 0.000000 13.171369 8.025769 6.351452 4.603369 7.572495 7.745475 6.458464 6.941246 4.931225 7.431417 3.407956 5.863085 2.841168 2.841638 8.785011 2.181914 2.182108 1.109961 8.912542 9.545080 9.515378 10.857712 10.830638 11.423503 6.778474 4.516406 4.918058 7.104607 4.050905 7.250274 2.664699 3.852209 3.852440 2.664107 2.503496 3.094086 3.093972 2.503237 1.779691 0.000000 7.969774 0.998207 2.287267 3.602743 2.921686 4.148160 3.274712 1.985170 4.147971 4.232050 4.738689 2.343999 5.483569 5.930909 4.662303 6.783542 7.149927 7.667547 3.034751 6.076889 4.099879 6.874999 5.190705 6.476880 3.353447 4.852935 4.903441 5.230516 4.547347 4.837680 5.922192 4.994251 5.800142 6.353345 7.456060 6.686155 7.074461 8.019501 8.599457 8.064775 0.000000 6.598909 2.746192 4.507201 5.164085 2.170184 2.804765 3.904787 2.920497 5.097711 3.599006 6.509163 4.146274 7.601485 7.147194 3.650474 8.960555 8.579470 9.441550 1.107640 4.748143 3.285110 5.414147 4.172671 5.148015 4.417216 6.041861 5.293141 4.606659 6.533387 3.657308 7.798465 7.447733 6.641223 7.338550 9.762478 9.024986 8.630509 9.159124 10.441609 9.672718 3.152135 0.000000 7.974674 3.882863 4.581124 5.151321 2.103112 2.692388 4.455508 3.448283 5.212978 4.045172 6.301908 4.278077 7.634034 6.594596 4.577466 8.839213 7.960510 9.056642 1.101831 5.520876 4.689766 6.402980 5.690823 6.454528 5.283061 6.284061 5.093875 4.808421 6.277810 3.080450 7.883788 7.708369 5.857438 6.840867 9.767131 8.875691 7.960921 8.377678 10.000560 9.326018 4.101703 1.798805 0.000000 8.315366 2.755748 3.257858 4.517485 2.106641 3.401638 4.174583 2.746970 4.956153 4.372065 5.623831 3.315155 6.856195 6.276009 4.921655 8.043123 7.555872 8.515701 1.103776 6.150987 4.676492 7.006750 5.740030 6.806244 4.808280 5.978422 5.185407 5.314687 5.388231 3.942082 7.283491 6.729504 5.689008 6.718289 8.932048 7.929313 7.412844 8.173267 9.426760 8.927179 2.615009 1.803153 1.787512 0.000000 4.961887 5.762173 7.562787 6.233969 4.868695 3.546629 4.107809 5.147713 4.918017 2.722990 7.497020 6.395153 8.063923 7.664172 2.180435 9.487426 9.150485 9.636504 5.630030 1.097136 3.436249 2.165900 3.916253 3.412834 4.355529 5.182497 4.665011 2.317603 8.264234 3.854310 7.505663 8.217871 7.539873 7.056748 9.999425 10.142053 9.814113 9.447446 10.727008 9.241715 6.723706 5.373454 5.837384 6.640876 0.000000 4.965405 2.136483 4.901738 4.870951 3.236698 3.373522 2.825151 2.755047 4.377969 2.817714 6.321887 4.187014 6.897080 7.255522 2.186901 8.419091 8.714943 9.151052 3.454131 3.438140 1.095353 3.929988 2.167023 3.419614 2.597640 4.901478 4.947813 3.835566 6.621456 4.366899 6.841841 6.529883 7.160658 7.215684 8.958817 8.679848 8.980448 9.429442 10.215751 9.195139 3.062643 2.821873 4.361744 3.963320 4.351070 0.000000 2.925488 6.974026 9.308888 8.300788 6.630834 5.507597 5.951218 6.825064 7.058077 4.721752 9.652853 8.245920 10.109758 10.011055 3.462366 11.596701 11.510804 11.912966 7.007677 2.187246 3.928459 1.093761 3.447425 2.177547 5.873848 7.245484 7.010502 4.663993 10.351884 6.057919 9.559807 10.077681 9.908864 9.450662 12.022398 12.218647 12.134251 11.880122 13.013354 11.525628 7.958096 6.386342 7.258540 7.996270 2.505033 5.023693 0.000000 2.925219 4.465186 7.307782 7.326788 5.533613 5.385861 5.142861 5.252437 6.686673 4.766791 8.766498 6.674118 9.202977 9.695650 3.454673 10.737591 11.162290 11.519948 5.404985 3.913154 2.182739 3.446024 1.094024 2.175727 4.714940 7.042518 7.194188 5.566652 9.089500 6.384885 9.045077 8.753994 9.616132 9.563750 11.170272 11.032500 11.465068 11.859780 12.591646 11.484508 5.238590 4.445264 6.122235 5.951924 5.010228 2.500209 4.345340 0.000000 0.5420386 0.0871278 0.0833650 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16048 LenP2D= 49965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.96D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 271 271 271 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1473.14336893669 -1473.13361110203 0.009757834653 -1473.48123144712 -0.347620345083 -1473.32563413903 0.155597308083 -1473.60119383600 -0.275559696967 -1473.61867211352 -0.017478277516 -1473.62043051932 -0.001758405804 -1473.62066263955 -0.000232120229 -1473.62067459439 -0.000011954837 -1473.62095035211 -0.000275757728 -1473.62095627320 -0.000005921086 -1473.62095432599 0.000001947215 -1473.62095696252 -0.000002636537 -1473.62095711145 -0.000000148927 -1473.62095711453 -0.000000003082 -1473.62095711467 -0.000000000134 -1473.62095711477 -0.000000000109 -1473.62095711469 0.000000000089 -1473.62095711 18 1.468134158057e+03 -7.947797980408e+03 2.759524186289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13310437e+00 -1.37682430e+00 -4.41194309e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043383666 -0.001102161 0.016568198 -0.005971565 0.014129424 0.022439312 0.043553998 0.063879341 0.010484060 -0.005724203 -0.003502999 -0.000843546 -0.004840291 0.016985124 0.011031962 0.004283234 -0.020210651 -0.022463978 0.003087822 0.003595363 -0.001879841 0.013762584 -0.013093859 -0.007867150 0.011900017 -0.001479461 -0.000091827 -0.009045290 -0.000900720 -0.001058602 -0.008487987 0.009500253 0.000569139 -0.042918303 -0.065415737 -0.005574406 0.000566680 0.004899771 0.005260737 0.000858297 0.005494509 -0.004209572 0.008921171 -0.009124797 -0.006615124 0.004132995 -0.004160167 0.006958940 0.003820704 -0.002788459 -0.007684730 0.006967768 -0.003536621 -0.000527646 0.006631204 0.005635044 -0.005301011 0.000858750 -0.001730440 -0.001337541 0.005524564 0.007869834 0.004019471 -0.003288873 -0.004943659 -0.003931514 0.002302233 0.005506254 0.002987169 0.020012791 -0.000581139 -0.008397751 0.004355544 0.004699478 -0.007757330 -0.000200076 0.002011281 -0.002305468 -0.001046929 0.001006816 0.001024844 -0.002080241 0.007107549 0.003000424 -0.008180236 -0.008936494 -0.000672507 -0.003884391 -0.001916435 0.001004953 -0.000393026 -0.002319791 -0.002294046 -0.000289684 0.001443416 -0.000616588 -0.000311763 0.001349033 0.000794506 -0.000750491 -0.002753925 0.002010335 0.000184185 -0.000625248 0.000691808 -0.000247735 0.001355226 -0.001143465 -0.000207016 0.001144748 0.001333725 0.000211705 -0.000542240 -0.000862545 0.000911090 -0.000135311 -0.000024281 -0.002201550 -0.000877598 -0.000050033 0.002360465 -0.000070292 -0.000821733 -0.002301211 -0.001132222 0.002357021 0.003440966 -0.003067521 0.000423838 0.000273259 0.002589560 0.001397753 0.002316546 -0.003236803 -0.003164861 -0.000831918 -0.001667494 0.001382423 -0.003030022 -0.001942916 -0.000373155 -0.001622103 0.001593137 0.002129632 0.065415737 0.011545105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.64230294787 -1473.64232318115 -0.000020233287 -1473.64232230650 0.000000874657 -1473.64232341037 -0.000001103874 -1473.64232345215 -0.000000041776 -1473.64232346047 -0.000000008327 -1473.64232346145 -0.000000000974 -1473.64232346147 -0.000000000020 -1473.64232346142 0.000000000050 -1473.64232346 9 1.467329030730e+03 -7.907077449529e+03 2.739538656540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697262 -18.772495 -18.744030 -14.041887 -14.020175 -14.019187 -9.998720 -9.996236 -9.963490 -9.956580 -9.952434 -9.945529 -9.930041 -9.919546 -9.918091 -9.915558 -9.915343 -9.906437 -9.906093 -9.904972 -9.903840 -9.901594 -9.900975 -9.899245 -9.176297 -7.001971 -6.988381 -6.988043 -0.970659 -0.937677 -0.900128 -0.876057 -0.805589 -0.770944 -0.766763 -0.746074 -0.729252 -0.685739 -0.683149 -0.680067 -0.669916 -0.659130 -0.614795 -0.586541 -0.568767 -0.559179 -0.555619 -0.537920 -0.526219 -0.512533 -0.505424 -0.477422 -0.471397 -0.462292 -0.443526 -0.442745 -0.429479 -0.425823 -0.416235 -0.409628 -0.403751 -0.398566 -0.388086 -0.387815 -0.381925 -0.372745 -0.368131 -0.359793 -0.359359 -0.355714 -0.346144 -0.343969 -0.342532 -0.338243 -0.334280 -0.322527 -0.317571 -0.311055 -0.309678 -0.307916 -0.294980 -0.287833 -0.282627 -0.280170 -0.275492 -0.263270 -0.256883 -0.234590 -0.223391 -0.218350 -0.215906 -0.213447 -0.159327 -0.046888 -0.045479 -0.031232 -0.009873 0.039763 0.043930 0.056630 0.068386 0.075052 0.077054 0.081215 0.090441 0.093572 0.097206 0.103923 0.104781 0.110850 0.115347 0.125543 0.127688 0.134705 0.140332 0.143445 0.147785 0.153141 0.155512 0.158900 0.163347 0.167370 0.170136 0.172358 0.176096 0.178246 0.183749 0.186786 0.189800 0.194788 0.199336 0.201912 0.205807 0.211738 0.216550 0.220005 0.224963 0.229961 0.231015 0.232700 0.242341 0.250782 0.264361 0.266999 0.273514 0.283774 0.286480 0.289516 0.293331 0.295507 0.301205 0.305766 0.315190 0.317518 0.325524 0.331888 0.340136 0.347721 0.351205 0.353402 0.358431 0.360842 0.368962 0.375163 0.380280 0.384282 0.389310 0.394033 0.403448 0.406297 0.408946 0.418217 0.422454 0.429189 0.431987 0.438950 0.440776 0.447364 0.459651 0.462967 0.467129 0.470261 0.475499 0.482305 0.489772 0.509382 0.511503 0.520241 0.533063 0.543887 0.549356 0.560712 0.585222 0.590900 0.612187 0.617522 0.625974 0.639142 0.648459 0.663548 0.678363 0.684956 0.690602 0.695053 0.699814 0.711413 0.728483 0.741538 0.746009 0.760500 0.779876 0.782015 0.793586 0.815262 0.817710 0.834864 0.847522 0.864511 0.880223 0.885761 0.898385 0.905609 0.913586 0.929088 0.938671 0.942978 0.950915 0.961618 0.972344 0.987977 0.993637 1.007744 1.018718 1.028127 1.032274 1.047310 1.064390 1.085550 1.087467 1.095116 1.101963 1.105025 1.117268 1.133487 1.141940 1.145983 1.158475 1.175558 1.188959 1.200126 1.208592 1.218334 1.226512 1.253588 1.287371 1.314785 1.355666 1.378275 1.420399 1.424307 1.434455 1.498003 1.529275 1.539701 1.588330 1.614564 1.710611 1.822940 5.880506 5.912073 5.916138 8.811598 22.306452 22.430505 22.477462 22.509988 22.548916 22.570688 22.576326 22.588021 22.593420 22.621724 22.636103 22.657497 22.662899 22.674830 22.686550 22.693344 22.710957 22.783535 31.490129 31.510406 31.556098 41.557257 41.573601 217.712998 137.016900 29.116821 29.117848 22.045133 22.048879 22.049151 15.955046 15.958031 15.956570 15.957629 15.957502 15.958939 15.955238 15.954746 15.954657 15.954567 15.954543 15.957378 15.953661 15.957358 15.957371 15.958259 15.958299 15.958479 21.398063 20.479155 20.497436 20.497484 2.244897 2.543311 1.952923 2.060305 1.856550 1.781038 1.579222 2.069991 1.649775 1.607171 1.775213 1.400394 1.742108 1.640058 1.705747 1.536009 1.473358 1.368310 1.538374 1.642103 1.478332 1.595682 1.164925 1.338474 1.342466 1.356822 1.358490 1.504587 1.339127 1.227368 1.339199 1.381048 1.022128 1.111558 1.395722 1.359496 1.270454 1.539422 1.198811 1.442970 1.599379 1.776629 1.448591 1.182846 1.304082 1.373325 1.308263 1.518465 1.600791 1.387076 1.206813 1.374132 1.962208 1.200900 1.750893 1.385544 1.377546 2.366435 2.137150 1.142027 2.055059 2.073151 1.848971 1.930204 1.934951 1.400532 1.568716 2.255293 2.639760 1.580898 1.368047 1.464417 1.685965 1.659645 1.392116 1.675380 1.138309 1.131419 1.233392 1.226084 1.321516 1.111627 1.272119 1.055508 1.663441 1.358632 1.661511 1.639021 1.513308 1.406610 1.342276 1.396529 1.468327 1.535084 1.517331 1.839747 1.393728 1.451588 1.573202 1.393938 1.430463 1.300281 1.233989 1.363736 1.796309 1.369067 1.371593 1.599809 1.477893 1.653130 1.447560 1.489233 1.445928 1.439915 1.618652 1.705721 1.473473 1.362410 1.505484 1.418434 1.511693 1.719741 1.676652 1.429306 1.559205 2.023570 1.614891 1.873591 1.818931 1.733774 1.695987 1.718172 1.770504 1.851500 2.356551 1.880142 1.952716 1.884784 2.201970 1.981673 1.903667 2.339871 2.184124 1.896417 1.965498 2.219016 2.411433 2.297859 2.142615 2.155194 1.978715 2.254084 2.070757 2.210690 2.054071 2.134317 2.085791 2.169481 3.148699 2.411540 2.173644 2.210528 2.011248 1.921418 2.018526 2.238138 2.547918 2.937426 2.184179 2.559224 2.354417 2.162022 1.882871 1.977346 2.588266 2.384772 2.460054 2.142313 2.318257 2.367251 2.379638 2.528525 2.500132 2.318152 2.668679 2.558285 2.735140 2.525764 2.836693 2.644050 2.811453 2.819621 2.734415 2.794678 2.774170 2.938621 3.000407 2.979626 3.047504 2.995615 3.006844 3.061588 2.891789 2.970039 3.001550 2.971477 2.924524 2.811654 2.986231 2.856440 2.748521 3.156581 2.771711 2.724763 3.045319 2.716951 2.816883 2.723171 2.757108 2.733757 2.821424 2.735039 2.646921 2.731370 2.834152 2.779243 3.182899 2.969131 2.810371 2.927064 3.238861 3.219007 2.895945 3.478294 3.430555 3.669746 3.522707 3.864532 5.157238 5.205849 16.519664 16.515565 16.580889 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2S 27 H 1S 2S 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 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 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.74383 1.22403 0.97454 1.01046 1.08678 0.92809 1.78446 1.80273 1.80040 0.22877 0.22765 0.22778 0.69010 0.91951 0.89022 0.61919 0.97698 0.93126 1.13231 0.85943 0.93934 0.93207 1.17228 1.14420 1.13235 0.41562 0.35317 0.37963 1.13251 0.85920 0.97108 0.86244 1.21449 1.10609 1.05722 0.37982 0.30701 0.38908 1.15921 0.83101 0.82095 0.71439 0.95668 0.96863 1.15177 0.08907 0.06096 0.40439 1.15945 0.83078 0.83379 0.76253 1.10267 0.88287 0.99239 0.34433 0.04671 0.18142 1.15964 0.83061 0.85888 0.80832 1.08514 0.91661 0.94643 0.36596 0.12768 0.17499 1.17431 0.81393 0.72282 0.60843 0.86172 0.84840 0.92196 0.03800 0.04875 0.21100 1.17448 0.81371 0.73973 0.55808 0.88711 0.85394 0.75496 0.09522 0.09205 -0.01834 1.17431 0.81416 0.72916 0.67846 0.80385 0.88645 0.94508 0.06692 0.14113 0.18484 1.17437 0.81392 0.72869 0.68089 0.88545 0.86321 0.84322 0.11877 0.16860 0.15247 1.17435 0.81410 0.73052 0.57355 0.76393 0.93867 0.89129 -0.02642 0.09967 0.02227 1.17451 0.81400 0.78920 0.20146 0.91063 0.83819 0.74711 0.09042 0.08656 0.17751 1.17429 0.81420 0.72319 0.63226 0.87430 0.89127 0.89368 0.09922 0.15023 0.17818 1.17429 0.81421 0.72270 0.63901 0.87512 0.91303 0.87218 0.09628 0.18874 0.13767 1.17439 0.81393 0.75723 0.37768 0.89452 0.84153 0.84893 -0.16640 -0.02448 -0.11733 1.17430 0.81425 0.72242 0.63023 0.85859 0.91341 0.88245 0.09627 0.18779 0.11401 1.17430 0.81424 0.72223 0.63097 0.85881 0.89632 0.89916 0.09820 0.15450 0.14575 1.17430 0.81429 0.72303 0.62668 0.91574 0.88452 0.85296 0.17974 0.15978 0.06188 1.17429 0.81430 0.73876 0.68253 0.93581 0.78399 0.95605 0.20335 0.08504 0.22614 1.17439 0.81402 0.75302 0.55702 0.90833 0.84740 0.85576 0.08036 0.22456 0.22489 1.17437 0.81395 0.75267 0.58767 0.93271 0.84079 0.84506 0.09878 0.20813 0.13585 1.17437 0.81408 0.75206 0.52704 0.92972 0.84456 0.84482 0.10392 0.14319 0.08726 1.17438 0.81405 0.75186 0.53472 0.90390 0.84637 0.86741 -0.01926 0.16927 0.20012 1.17452 0.81398 0.75153 0.64862 0.76523 0.88916 0.87394 -0.03030 0.11886 0.09926 0.51262 0.18126 0.51547 0.24989 0.51566 0.25696 0.51765 0.24503 0.51001 0.24295 0.50750 0.21037 0.51433 0.30015 0.51357 0.26322 0.51359 0.26652 0.51457 0.29352 0.51449 0.28179 0.51285 0.28421 0.51288 0.28431 0.51448 0.28263 0.51473 0.27915 0.51327 0.29685 0.46959 0.15509 0.51102 0.25411 0.51315 0.25914 0.51098 0.26220 0.51613 0.25570 0.50744 0.17176 0.51214 0.23486 0.51188 0.23441 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 Cl O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.066787 -0.460394 -0.278938 -0.157038 -0.136939 -0.274264 -0.249315 0.049066 -0.424367 -0.429578 0.018067 0.170404 -0.430835 -0.433241 0.599983 -0.393706 -0.394486 -0.392908 -0.600267 -0.439756 -0.389982 -0.221026 -0.242803 -0.104792 0.306114 0.234639 0.227376 0.237325 0.247030 0.282121 0.185524 0.223213 0.219882 0.191911 0.203718 0.202943 0.202813 0.202886 0.206121 0.189876 0.375328 0.234875 0.227706 0.226821 0.228170 0.320805 0.252995 0.253711 0.00000 1.54337791e+00 -1.69886760e+00 -7.09792580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9229 -4.3181 -1.8041 6.1065 -167.8848 -147.3678 -148.7687 -6.2123 3.5484 3.5267 -13.2110 7.3059 5.9051 -6.2123 3.5484 3.5267 398.7073 -1.5155 -88.8628 41.6840 -53.4393 -71.5613 71.1114 -3.0261 -31.4823 -24.6439 -14979.7188 -1844.7469 -1128.4914 781.1707 795.7848 697.2035 -30.2803 506.1796 -11.4810 -2659.3035 -2576.5696 -483.0898 63.1335 174.5213 232.2618 0 -1473.6423235 3.767E-9 2.528E-5 -9.8220801,5.4317853,4.3902948,-4.6186716,2.6381608,2.6220365 C01 [X(C18H24Cl1N3O2)] 1.5433779 -1.6988676 -0.7097926 @ -0.000051108 0.000009668 0.000016574 -0.000028892 -0.000036410 0.000019876 -0.000009909 -0.000025213 0.000018104 0.000017946 0.000014941 0.000010119 -0.000057194 0.000008565 -0.000108734 0.000054978 0.000038829 0.000069166 -0.000048690 0.000042184 0.000069016 0.000057696 -0.000030375 0.000070146 -0.000002035 -0.000017947 -0.000021776 0.000000674 -0.000020896 -0.000084399 0.000017424 -0.000022441 -0.000005082 -0.000022711 0.000028160 -0.000046645 -0.000007645 -0.000012625 -0.000006859 -0.000011505 0.000003090 0.000010417 -0.000010754 0.000040362 0.000025504 -0.000001042 -0.000008650 -0.000013387 0.000003288 -0.000003796 0.000009248 -0.000013070 -0.000000319 0.000000738 0.000008478 -0.000015441 0.000039061 0.000030497 -0.000003321 -0.000011433 0.000000933 -0.000001444 -0.000002639 -0.000069735 0.000006990 0.000000988 -0.000025415 0.000016819 0.000024554 0.000102683 -0.000009258 -0.000048645 0.000004751 -0.000006298 -0.000021600 -0.000001890 -0.000004744 -0.000004155 0.000005984 -0.000005292 -0.000000636 -0.000000331 0.000009306 0.000008041 -0.000000484 -0.000005246 0.000004276 0.000007360 -0.000007178 -0.000010209 0.000000896 -0.000002039 -0.000001445 -0.000003534 -0.000010951 0.000001266 0.000000544 0.000002169 -0.000001498 -0.000001294 0.000005929 -0.000003950 0.000001398 -0.000012409 -0.000002917 -0.000001656 -0.000009923 0.000005259 -0.000001191 -0.000001397 -0.000001751 0.000002254 0.000000308 -0.000002129 -0.000000865 -0.000009776 -0.000002556 -0.000001852 -0.000006774 -0.000006875 0.000016919 0.000016699 -0.000001546 0.000003961 0.000016410 0.000006843 0.000004506 0.000008230 0.000008986 0.000005647 0.000011666 0.000006397 -0.000001575 0.000009669 -0.000008050 0.000013624 -0.000006520 0.000004087 0.000008660 0.000010574 -0.000006084 0.000003276 -0.000003887 -0.000003663 325.66449999999975 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s4s7;s6s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000289939 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H24ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.66449999999975 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s4s7;s6s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28309.inp" -scrdir="/scratch/" chk=000289939-Freq.chk nprocshared=4 mem=3GB #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 000289939 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000059 0.055125 0.018857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.377750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2226.5673866060 296 684 296 93 93 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 48 48 48 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 0 325.66449999999975 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s4s7;s6s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.094005 0.000000 9.850320 2.846946 0.000000 9.422099 3.489429 2.376798 0.000000 7.557487 2.473497 3.248342 3.220048 0.000000 6.895277 3.455161 4.539872 3.819533 1.472950 0.000000 7.030730 2.519868 3.659734 2.413547 2.409601 2.407773 0.000000 7.534435 1.456671 2.486497 2.368312 1.491569 2.428667 1.549843 0.000000 8.444643 3.667667 3.615842 1.481732 3.161209 3.173303 1.561555 2.442785 0.000000 6.176353 3.353333 4.841103 3.676993 2.418928 1.513063 1.556439 2.465674 2.605732 0.000000 10.859136 4.814179 2.968474 1.478563 4.538008 5.142414 3.842181 3.796456 2.614630 5.060534 0.000000 9.024164 2.426542 1.269804 1.376038 2.501408 3.558611 2.453474 1.544018 2.384525 3.678714 2.507376 0.000000 11.248566 5.528085 3.991553 2.510475 5.728051 6.227842 4.466248 4.723585 3.243959 5.811618 1.550274 3.560892 0.000000 11.556569 5.924018 4.106131 2.510212 5.026669 5.374933 4.596857 4.686337 3.175494 5.473319 1.549694 3.590782 2.556844 0.000000 4.649762 3.677265 5.848055 4.981934 3.370361 2.535191 2.610214 3.365482 3.940106 1.527638 6.410073 4.792819 7.020012 6.953357 0.000000 12.793464 6.944155 5.028437 3.868588 7.053319 7.590200 5.981571 6.147211 4.682687 7.278794 2.548249 4.846492 1.548150 2.987267 8.536963 0.000000 13.064738 7.263200 5.120305 3.868718 6.497797 6.908826 6.079701 6.118994 4.635659 7.012110 2.548303 4.868891 2.987572 1.548201 8.482374 2.553081 0.000000 13.404849 7.761108 5.773217 4.374873 7.385178 7.760894 6.503558 6.740832 5.029491 7.584866 2.984902 5.490058 2.558004 2.558165 8.965762 1.547427 1.547619 0.000000 7.532219 2.792056 3.815271 4.500875 1.478025 2.467008 3.695365 2.537056 4.608283 3.544681 5.746583 3.495046 6.970587 6.275813 4.038274 8.247398 7.670455 8.630843 0.000000 4.106447 5.091544 7.206970 6.139262 4.566972 3.440212 3.821034 4.728558 4.928250 2.534853 7.502078 6.106298 8.054423 7.875081 1.417704 9.542438 9.391747 9.853813 5.177222 0.000000 4.113767 3.137110 5.769523 5.398998 3.660197 3.335324 3.095686 3.423495 4.629003 2.586944 6.863554 4.912736 7.417796 7.649682 1.419577 8.958581 9.151365 9.586178 3.959815 2.439074 0.000000 2.796021 5.892699 8.286190 7.395386 5.684969 4.673902 5.009814 5.809319 6.226761 3.849893 8.786225 7.255876 9.269560 9.243347 2.469263 10.780970 10.758446 11.172172 6.055370 1.412260 2.834721 0.000000 2.798388 4.297847 7.058324 6.785957 4.975059 4.591423 4.472673 4.794076 5.988096 3.879337 8.241521 6.273207 8.716360 9.048853 2.461683 10.262745 10.546306 10.934094 5.039931 2.819157 1.412641 2.458569 0.000000 1.827550 5.541872 8.196841 7.648058 5.828319 5.120338 5.247019 5.809960 6.651121 4.348909 9.087387 7.301298 9.541267 9.742497 2.822217 11.084170 11.257644 11.641468 5.973118 2.421453 2.431027 1.407065 1.407507 0.000000 6.671736 2.566045 4.081620 2.979746 3.310372 3.353019 1.100456 2.182355 2.207951 2.237327 4.305180 2.999100 4.590731 5.261612 2.733168 6.138831 6.654823 6.855056 4.410649 3.913235 2.905070 4.912374 4.143653 4.980982 0.000000 8.666768 4.362488 4.356940 2.138175 4.213863 4.114504 2.221868 3.342996 1.104282 3.251337 2.860264 3.205756 2.935812 3.445386 4.391151 4.365201 4.722427 4.782814 5.641507 5.238062 5.080077 6.475319 6.345051 6.930166 2.401155 0.000000 8.710747 4.402420 4.233223 2.138742 3.237970 2.926371 2.215192 3.025364 1.109276 2.625495 3.006160 3.041871 3.831335 3.006346 4.102854 5.094654 4.508077 5.108099 4.710185 4.893249 5.041424 6.276069 6.390457 6.893212 3.064278 1.791788 0.000000 6.572347 4.385497 5.551414 3.983131 3.258390 2.118866 2.200156 3.361918 2.670456 1.107477 5.200238 4.322460 5.868980 5.366950 2.139325 7.268987 6.870594 7.404296 4.466540 2.577076 3.442055 3.982322 4.589941 4.780959 2.829541 3.112901 2.365072 0.000000 11.369382 4.848518 2.453919 2.060730 4.719242 5.585235 4.439445 4.009492 3.462763 5.691653 1.108879 2.507607 2.169634 2.174229 6.995722 2.788608 2.792830 3.353736 5.718573 8.183947 7.293377 9.433030 8.663568 9.620334 4.894383 3.842213 3.886765 5.984002 0.000000 7.733607 4.245170 4.770802 3.775253 2.029556 1.033942 2.874316 3.008440 3.128776 2.095335 4.912310 3.777145 6.079402 4.851340 3.331555 7.332638 6.353370 7.303521 3.101937 4.022680 4.300654 5.336521 5.546437 5.957772 3.920750 4.073978 2.542459 2.218197 5.415854 0.000000 10.864241 5.783466 4.708805 2.788229 5.885292 6.130009 4.286901 4.902451 2.979865 5.514873 2.190709 4.017327 1.109891 2.832517 6.686298 2.178609 3.395157 2.832709 7.237012 7.580627 7.215908 8.791916 8.475789 9.169501 4.347876 2.346466 3.498734 5.401811 3.092032 5.951736 0.000000 10.940860 5.105693 3.755591 2.729629 5.783503 6.410708 4.423118 4.578200 3.519135 5.902942 2.183440 3.459445 1.106159 3.511039 6.950572 2.196230 3.989074 3.519863 6.922876 8.066332 7.145274 9.185029 8.379852 9.301342 4.331350 3.201251 4.341769 6.117308 2.491313 6.437367 1.785781 0.000000 11.473750 5.813109 3.962521 2.731093 4.543943 4.928732 4.645882 4.514378 3.412202 5.325856 2.184822 3.513793 3.512565 1.106583 6.836338 3.989899 2.196332 3.520307 5.684142 7.759820 7.550119 9.140243 8.959448 9.649731 5.477267 3.971844 3.044543 5.276276 2.500804 4.317252 3.838043 4.344692 0.000000 11.194093 6.176302 4.809406 2.786770 5.176915 5.224714 4.426888 4.864430 2.900922 5.142185 2.188944 4.044049 2.830293 1.110193 6.612813 3.393403 2.178664 2.831968 6.543358 7.381675 7.462240 8.762496 8.829378 9.385866 5.074918 2.978613 2.525557 4.828590 3.094580 4.634979 2.653530 3.834950 1.786299 0.000000 13.172230 7.587170 5.878225 4.685871 7.903694 8.385593 6.589755 6.888928 5.339807 7.916491 3.508066 5.670261 2.186304 3.991108 9.085602 1.106725 3.515320 2.193524 9.119547 10.045709 9.475404 11.231315 10.719562 11.516744 6.591297 4.827016 5.821916 7.869351 3.798451 8.173560 2.495417 2.535000 5.037219 4.218134 0.000000 13.259341 7.003385 4.784806 4.167842 7.220370 7.945237 6.417860 6.322615 5.240879 7.771342 2.822156 4.889453 2.180499 3.401340 9.021915 1.109284 2.835028 2.181175 8.277912 10.123625 9.326100 11.348484 10.636437 11.557391 6.593348 5.089747 5.701082 7.888276 2.606000 7.729832 3.091164 2.502659 4.225170 4.077189 1.778134 0.000000 13.533542 7.334412 4.886355 4.168758 6.654634 7.267872 6.514218 6.294830 5.197740 7.511686 2.822920 4.913505 3.402240 2.180787 8.968765 2.835043 1.109264 2.181004 7.677712 9.976118 9.520379 11.326887 10.923073 11.731969 7.097640 5.413129 5.160143 7.506852 2.611510 6.764987 4.079092 4.224621 2.503765 3.091547 3.845328 2.666166 0.000000 13.619044 8.081207 6.012309 4.685908 7.043460 7.310414 6.741105 6.845786 5.268911 7.493783 3.508052 5.702939 3.991101 2.186514 8.997517 3.515204 1.106811 2.193534 8.214719 9.799751 9.784728 11.193954 11.179466 11.800275 7.396978 5.370260 4.926512 7.231849 3.803904 6.626771 4.219543 5.036300 2.534480 2.495970 4.360272 3.845561 1.778399 0.000000 14.505468 8.758128 6.618265 5.418996 8.400801 8.817243 7.596560 7.774227 6.132123 8.683799 3.984588 6.463310 3.517036 3.516999 10.070030 2.190345 2.190227 1.106769 9.601008 10.958021 10.675944 12.278018 12.024249 12.744932 7.935508 5.879631 6.193306 8.498724 4.168342 8.334169 3.841599 4.360920 4.361020 3.841004 2.537551 2.499246 2.498494 2.537334 0.000000 13.171369 8.025769 6.351452 4.603369 7.572495 7.745475 6.458464 6.941245 4.931224 7.431417 3.407956 5.863085 2.841168 2.841638 8.785011 2.181913 2.182108 1.109961 8.912541 9.545080 9.515378 10.857712 10.830638 11.423503 6.778474 4.516406 4.918058 7.104607 4.050904 7.250275 2.664699 3.852208 3.852440 2.664107 2.503495 3.094085 3.093971 2.503236 1.779691 0.000000 7.969775 0.998207 2.287268 3.602744 2.921687 4.148161 3.274713 1.985170 4.147971 4.232052 4.738689 2.343999 5.483569 5.930908 4.662304 6.783542 7.149927 7.667547 3.034752 6.076889 4.099880 6.874999 5.190706 6.476881 3.353447 4.852936 4.903442 5.230517 4.547347 4.837681 5.922193 4.994251 5.800142 6.353345 7.456060 6.686155 7.074461 8.019501 8.599457 8.064775 0.000000 6.598909 2.746192 4.507201 5.164085 2.170184 2.804765 3.904787 2.920497 5.097712 3.599006 6.509164 4.146274 7.601485 7.147193 3.650474 8.960555 8.579470 9.441550 1.107641 4.748142 3.285111 5.414146 4.172672 5.148015 4.417216 6.041861 5.293141 4.606660 6.533387 3.657308 7.798466 7.447732 6.641223 7.338551 9.762478 9.024986 8.630509 9.159124 10.441609 9.672718 3.152136 0.000000 7.974674 3.882863 4.581124 5.151321 2.103111 2.692388 4.455508 3.448283 5.212979 4.045172 6.301908 4.278076 7.634034 6.594595 4.577465 8.839212 7.960510 9.056643 1.101831 5.520876 4.689767 6.402980 5.690823 6.454528 5.283061 6.284060 5.093875 4.808422 6.277809 3.080449 7.883789 7.708368 5.857437 6.840867 9.767130 8.875691 7.960921 8.377678 10.000560 9.326018 4.101703 1.798805 0.000000 8.315366 2.755747 3.257858 4.517485 2.106640 3.401638 4.174583 2.746970 4.956153 4.372065 5.623831 3.315154 6.856195 6.276008 4.921654 8.043122 7.555872 8.515701 1.103776 6.150986 4.676492 7.006749 5.740030 6.806244 4.808279 5.978421 5.185407 5.314687 5.388230 3.942082 7.283491 6.729503 5.689008 6.718289 8.932047 7.929313 7.412844 8.173266 9.426760 8.927179 2.615009 1.803153 1.787512 0.000000 4.961888 5.762174 7.562788 6.233970 4.868695 3.546629 4.107809 5.147714 4.918017 2.722989 7.497021 6.395154 8.063924 7.664172 2.180435 9.487426 9.150485 9.636505 5.630030 1.097137 3.436249 2.165900 3.916253 3.412834 4.355530 5.182497 4.665011 2.317603 8.264233 3.854310 7.505663 8.217871 7.539873 7.056749 9.999426 10.142054 9.814113 9.447446 10.727008 9.241715 6.723707 5.373455 5.837385 6.640876 0.000000 4.965405 2.136483 4.901738 4.870951 3.236698 3.373522 2.825152 2.755047 4.377969 2.817714 6.321888 4.187014 6.897080 7.255522 2.186901 8.419092 8.714943 9.151052 3.454131 3.438140 1.095354 3.929988 2.167023 3.419614 2.597640 4.901478 4.947814 3.835566 6.621456 4.366899 6.841841 6.529883 7.160658 7.215685 8.958817 8.679848 8.980448 9.429442 10.215751 9.195139 3.062644 2.821874 4.361744 3.963320 4.351071 0.000000 2.925488 6.974026 9.308889 8.300788 6.630834 5.507598 5.951218 6.825064 7.058077 4.721752 9.652853 8.245920 10.109759 10.011055 3.462366 11.596701 11.510804 11.912967 7.007677 2.187246 3.928459 1.093762 3.447425 2.177547 5.873848 7.245484 7.010502 4.663993 10.351884 6.057919 9.559807 10.077680 9.908864 9.450663 12.022398 12.218648 12.134251 11.880123 13.013354 11.525628 7.958096 6.386342 7.258541 7.996270 2.505033 5.023693 0.000000 2.925220 4.465186 7.307782 7.326787 5.533612 5.385860 5.142861 5.252437 6.686673 4.766790 8.766498 6.674117 9.202977 9.695649 3.454673 10.737591 11.162289 11.519948 5.404985 3.913154 2.182738 3.446024 1.094024 2.175727 4.714940 7.042517 7.194188 5.566652 9.089500 6.384884 9.045076 8.753993 9.616131 9.563750 11.170272 11.032500 11.465068 11.859779 12.591646 11.484507 5.238590 4.445263 6.122235 5.951924 5.010228 2.500208 4.345340 0.000000 C18H24ClN3O2 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 0 325.66449999999975 AuxInfo=1/0/N:19,18,16,17,13,14,20,21,22,23,9,15,24,11,7,10,12,8,1,6,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,17.3,23.1/rA:48ClOO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;s4s7;s6s7;s4;s3s4s8;s11;s11;s10;s13;s14;s16s17;s5;s15;s15;s20;s21;s1s22s23;s7;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s2;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5420386 0.0871278 0.0833650 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= 19306 NPrTT= 96716 LenC2= 16048 LenP2D= 49965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.96D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1473.18599671166 -1473.12574525251 0.060251459150 -1473.47490290886 -0.349157656346 -1473.28561431642 0.189288592437 -1473.60428402634 -0.318669709918 -1473.63941946222 -0.035135435880 -1473.64157474682 -0.002155284599 -1473.64190807952 -0.000333332706 -1473.64193840474 -0.000030325220 -1473.64194468714 -0.000006282396 -1473.64215386406 -0.000209176927 -1473.64215948572 -0.000005621658 -1473.64215905706 0.000000428662 -1473.64215960035 -0.000000543284 -1473.64215961513 -0.000000014782 -1473.64215961604 -0.000000000911 -1473.64215961619 -0.000000000149 -1473.64215961614 0.000000000048 -1473.64215962 18 1.467329823908e+03 -7.907078433144e+03 2.739539063014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652404 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= 730000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.79D+02 7.50D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 9.17D+01 2.36D+00. 144 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 5.32D-01 1.17D-01. 144 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 5.42D-04 3.80D-03. 91 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 9.10D-08 2.59D-05. 7 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.10D-11 2.75D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 3.55D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 676 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.069 -5.414 192.689 -9.324 -19.217 177.978 445.575 -25.715 368.280 -22.576 -73.734 332.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8908.700S 2018-04-13T00:26:45.000+02:00 -100.69726 -18.77250 -18.74403 -14.04188 -14.02015 -14.01918 -9.99871 -9.99623 -9.96348 -9.95658 -9.95242 -9.94553 -9.93004 -9.91952 -9.91808 -9.91555 -9.91534 -9.90644 -9.90608 -9.90496 -9.90384 -9.90159 -9.90097 -9.89924 -9.17629 -7.00197 -6.98838 -6.98804 -0.97066 -0.93768 -0.90013 -0.87606 -0.80558 -0.77094 -0.76676 -0.74607 -0.72925 -0.68573 -0.68314 -0.68007 -0.66992 -0.65913 -0.61479 -0.58654 -0.56876 -0.55918 -0.55562 -0.53792 -0.52621 -0.51253 -0.50542 -0.47742 -0.47139 -0.46229 -0.44352 -0.44274 -0.42948 -0.42582 -0.41623 -0.40962 -0.40375 -0.39856 -0.38808 -0.38781 -0.38192 -0.37274 -0.36813 -0.35979 -0.35936 -0.35571 -0.34614 -0.34397 -0.34253 -0.33824 -0.33428 -0.32253 -0.31757 -0.31105 -0.30968 -0.30792 -0.29498 -0.28784 -0.28262 -0.28017 -0.27549 -0.26326 -0.25688 -0.23459 -0.22339 -0.21835 -0.21590 -0.21344 -0.15931 -0.04688 -0.04547 -0.03123 -0.00987 0.03978 0.04395 0.05662 0.06839 0.07506 0.07707 0.08121 0.09044 0.09358 0.09722 0.10392 0.10478 0.11085 0.11535 0.12555 0.12768 0.13471 0.14033 0.14346 0.14779 0.15315 0.15551 0.15890 0.16335 0.16737 0.17015 0.17236 0.17610 0.17825 0.18375 0.18679 0.18980 0.19478 0.19933 0.20192 0.20581 0.21174 0.21656 0.22001 0.22496 0.22998 0.23109 0.23271 0.24239 0.25079 0.26443 0.26700 0.27353 0.28375 0.28649 0.28950 0.29334 0.29553 0.30122 0.30578 0.31524 0.31752 0.32554 0.33188 0.34014 0.34772 0.35122 0.35341 0.35847 0.36086 0.36899 0.37516 0.38028 0.38430 0.38933 0.39406 0.40348 0.40630 0.40899 0.41822 0.42253 0.42922 0.43201 0.43898 0.44079 0.44737 0.45966 0.46298 0.46716 0.47027 0.47553 0.48232 0.48977 0.50940 0.51151 0.52027 0.53308 0.54389 0.54935 0.56075 0.58527 0.59093 0.61220 0.61755 0.62597 0.63914 0.64846 0.66355 0.67841 0.68501 0.69062 0.69507 0.69985 0.71143 0.72850 0.74154 0.74603 0.76050 0.77989 0.78201 0.79360 0.81528 0.81772 0.83489 0.84754 0.86453 0.88023 0.88578 0.89841 0.90563 0.91361 0.92911 0.93868 0.94297 0.95092 0.96162 0.97235 0.98800 0.99365 1.00775 1.01873 1.02813 1.03227 1.04732 1.06439 1.08556 1.08748 1.09513 1.10197 1.10503 1.11728 1.13349 1.14194 1.14600 1.15848 1.17556 1.18896 1.20012 1.20860 1.21833 1.22652 1.25359 1.28739 1.31476 1.35566 1.37827 1.42040 1.42430 1.43446 1.49797 1.52928 1.53971 1.58833 1.61457 1.71061 1.82294 5.88055 5.91208 5.91614 8.81160 22.30646 22.43051 22.47747 22.51000 22.54892 22.57069 22.57633 22.58803 22.59343 22.62173 22.63611 22.65750 22.66290 22.67483 22.68655 22.69335 22.71097 22.78354 31.49014 31.51042 31.55612 41.55726 41.57360 217.71300 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 Cl O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.066803 -0.460421 -0.279041 -0.157242 -0.137144 -0.274276 -0.250058 0.049463 -0.424022 -0.429474 0.018349 0.170710 -0.430924 -0.433282 0.600480 -0.393649 -0.394571 -0.392781 -0.600124 -0.439730 -0.390466 -0.221067 -0.242871 -0.104742 0.306222 0.234627 0.227304 0.237339 0.246979 0.282101 0.185510 0.223222 0.219845 0.191898 0.203688 0.202905 0.202799 0.202897 0.206095 0.189837 0.375327 0.234836 0.227698 0.226801 0.228212 0.320806 0.252993 0.253746 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 Cl O O N N N C C C C C C C C C C C C C C C C C C -0.066803 -0.085094 -0.279041 -0.157242 -0.137144 0.007825 0.056164 0.049463 0.037909 -0.192135 0.265328 0.170710 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