Gaussian 09 GINC-KIMIK2072 CBGUSER 000272006 EM64L-G09RevD.01 15-Mar-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 302.2221999999998 0 1 AuxInfo=1/0/N:13,24,22,23,18,20,21,17,7,8,9,10,19,14,16,15,11,12,6,5,3,4,1,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,23.1/rA:47O1ONNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3s5;s1s5s6;s3;s4;s2s11;s14;s15;s17;s2s18;s16;s16;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6750.inp" -scrdir="/scratch/" chk=000272006.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 000272006 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 12 15 19 6 11 13 9 10 14 11 12 34 7 8 12 9 25 26 10 27 28 29 30 31 32 15 33 35 36 37 16 38 39 17 20 21 18 40 19 41 42 22 43 23 44 24 45 24 46 47 1.2106 1.4113 1.3979 1.5094 1.5112 1.4828 1.5013 1.5024 1.5027 1.4891 1.4061 1.0138 1.5409 1.5406 1.5565 1.5375 1.1097 1.1048 1.5361 1.1064 1.1097 1.1145 1.1124 1.1107 1.1157 1.4961 1.1274 1.1005 1.1043 1.1052 1.5106 1.1132 1.1162 1.3695 1.4024 1.4036 1.4435 1.0745 1.3698 1.073 1.0669 1.3982 1.0879 1.3963 1.0909 1.3978 1.0884 1.3994 1.0884 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 11 9 9 10 11 11 12 3 3 3 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 4 4 4 7 7 29 4 4 4 8 8 31 3 3 3 5 5 15 1 1 5 3 3 3 35 35 36 4 4 4 16 16 38 2 2 11 14 14 20 15 15 18 17 17 19 2 2 18 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 11 13 13 10 14 14 12 34 34 7 8 12 8 12 12 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 5 15 33 15 33 33 5 6 6 35 36 37 36 37 37 16 38 39 38 39 39 11 17 17 20 21 21 18 40 40 19 41 41 18 42 42 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 105.5196 108.8824 116.5922 112.2084 110.1078 110.5934 109.8564 112.2088 120.0685 123.1841 115.7773 107.1462 103.7456 110.2722 108.8741 110.845 110.9714 109.6062 111.0657 108.4359 109.8658 106.7706 111.3713 110.5425 108.841 110.1379 109.8487 105.9457 109.2394 112.7302 108.1299 110.0442 109.4155 107.2046 109.551 108.2544 112.6751 109.2557 109.6301 107.3961 104.8034 108.3696 113.6117 111.4754 108.8439 109.687 122.9362 129.2881 107.6974 115.3471 108.9485 108.2898 108.5155 108.5196 106.9034 110.6212 112.7492 107.8637 110.8918 108.2345 106.2397 113.1431 110.2346 136.6222 119.9618 120.3521 119.6697 106.7933 127.2923 125.9103 106.8616 125.0885 128.0498 110.5907 113.049 136.3602 120.0048 120.3114 119.6838 120.0842 119.3246 120.5872 120.2408 119.7769 119.9822 120.1879 119.8776 119.9345 119.8118 120.1148 120.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 11 11 11 13 13 13 6 6 6 13 13 13 6 6 6 11 11 11 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 12 12 12 34 34 34 11 11 34 34 3 3 3 8 8 8 12 12 12 3 3 3 7 7 7 12 12 12 3 3 7 7 8 8 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 5 5 33 33 4 4 38 38 39 39 2 2 11 11 14 14 21 21 14 14 20 20 15 15 40 40 17 17 41 41 16 16 43 43 16 16 44 44 20 20 45 45 21 21 46 46 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 15 15 19 19 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 17 18 42 7 8 12 7 8 12 5 15 33 5 15 33 35 36 37 35 36 37 7 29 30 7 29 30 8 31 32 8 31 32 16 38 39 16 38 39 3 15 33 3 15 33 1 6 1 6 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 1 5 1 5 1 5 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 2 17 2 17 2 17 20 21 20 21 20 21 18 40 18 40 22 43 22 43 23 44 23 44 19 41 19 41 2 42 2 42 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 47 179.7918 -0.0767 0.0789 -179.8886 103.4771 -133.042 -15.7296 -24.6895 98.7914 -143.8962 10.2443 129.3721 -108.4494 140.8346 -100.0377 22.1409 67.2564 -55.0301 -170.9586 -59.2764 178.437 62.5085 62.6876 -59.9822 -178.3164 -175.7139 61.6163 -56.7179 -62.0276 178.9181 60.2982 175.9363 56.882 -61.7378 67.3531 -57.463 -174.4476 -170.9002 64.2836 -52.701 0.1478 -116.869 122.0143 156.999 39.9821 -81.1345 172.8529 -10.0946 16.839 -166.1086 175.5111 55.7719 -61.9667 53.6824 -66.0568 176.2045 -68.1319 172.1289 54.3903 -179.894 57.3238 -58.6435 -53.0879 -175.8701 68.1625 67.552 -55.2302 -171.1975 -167.4711 15.7254 68.6967 -108.1068 -52.7689 130.4276 -58.4649 65.7965 -176.6592 61.9707 -173.7679 -56.2236 178.32 -57.4187 60.1257 57.1704 175.6048 -66.9545 -179.8156 -61.3812 56.0595 -63.4902 54.9442 172.385 146.9269 -33.2527 -98.2419 81.5785 22.3818 -157.7978 -132.661 48.8189 -6.796 174.6839 109.3661 -69.154 0.0463 -179.2428 -179.7777 0.9332 -178.2492 1.752 0.2811 -179.7178 178.4093 -2.3128 -0.1151 179.1627 0.0031 -179.9685 179.3049 -0.6667 -0.0521 179.9047 179.9185 -0.1248 -0.2054 179.8475 179.7934 -0.1536 -0.1277 179.9463 -179.3963 0.6777 -0.0376 179.9797 179.9093 -0.0734 0.2043 -179.8129 -179.8697 0.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15052 LenP2D= 47128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.55D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00211 0.00459 0.00475 0.00515 0.00547 0.00665 0.00733 0.00775 0.00837 0.01470 0.01507 0.01555 0.01697 0.01875 0.02058 0.02075 0.02085 0.02100 0.02104 0.02109 0.02114 0.02115 0.02117 0.02121 0.02326 0.02684 0.03243 0.03641 0.03911 0.04256 0.04648 0.04746 0.04806 0.04953 0.05096 0.05157 0.05676 0.05794 0.05851 0.06078 0.06366 0.06846 0.07018 0.07084 0.07404 0.08102 0.08175 0.08338 0.08778 0.08959 0.09148 0.10036 0.10845 0.11507 0.12484 0.13324 0.13496 0.14980 0.15226 0.15652 0.15886 0.15981 0.15999 0.16000 0.16000 0.16000 0.16005 0.16014 0.16155 0.16235 0.16633 0.17498 0.18099 0.19687 0.21364 0.21995 0.22010 0.22432 0.22786 0.23503 0.24056 0.24557 0.24998 0.26090 0.26751 0.27341 0.27530 0.28003 0.29056 0.29333 0.29975 0.30927 0.31033 0.31437 0.31674 0.31802 0.31990 0.32099 0.32127 0.32294 0.32474 0.32521 0.32548 0.32652 0.32848 0.32949 0.33062 0.33169 0.33226 0.33497 0.34421 0.34701 0.34770 0.34998 0.35045 0.35077 0.35262 0.36688 0.36951 0.37687 0.38889 0.41566 0.41638 0.41659 0.41834 0.44219 0.45253 0.45601 0.45807 0.45833 0.47796 0.48358 0.51128 0.90777 RFO step: Lambda=-5.08136271D-08. 1 2 3 0.00145267 0.00000126 0.00000000 0.00000078 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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0.00226 0.00217 0.00223 0.00214 0.00233 0.00224 0.00001 -0.00003 0.00007 0.00004 -0.00010 -0.00009 -0.00002 -0.00001 0.00009 0.00002 0.00000 -0.00007 -0.00025 -0.00004 -0.00021 0.00000 0.00040 0.00014 0.00019 -0.00007 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00008 0.00009 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 2.38643 2.67707 2.65754 2.83818 2.80526 2.77554 2.80924 2.81246 2.80365 2.79004 2.61333 1.92746 2.95863 2.92617 2.93334 2.91211 2.09181 2.09317 2.91477 2.08812 2.09297 2.11073 2.08807 2.09179 2.10673 2.84375 2.11796 2.10786 2.08455 2.08757 2.88356 2.11650 2.09622 2.61659 2.67657 2.68047 2.73760 2.05510 2.61667 2.05640 2.05282 2.67264 2.07390 2.66866 2.07100 2.67131 2.07139 2.67528 2.07190 2.07119 1.85914 1.91225 2.08558 2.00102 1.93656 1.95524 1.94782 1.99142 2.14498 2.14554 1.99144 1.92733 1.76731 1.90430 1.90626 1.96540 1.95870 1.88852 1.92932 1.88548 1.91431 1.88536 1.97604 1.90568 1.88271 1.91979 1.89572 1.88124 1.92499 1.94007 1.88948 1.91991 1.90784 1.88053 1.93614 1.88759 1.94639 1.90158 1.90553 1.88537 1.76904 1.95169 1.97160 1.98568 1.91293 1.87400 2.18940 2.22933 1.86413 1.99092 1.91588 1.90364 1.88877 1.88314 1.87809 1.97739 1.95349 1.86501 1.90494 1.90171 1.85639 2.02514 1.90998 2.34774 2.10333 2.10571 2.07349 1.87078 2.18410 2.22827 1.86715 2.21482 2.20121 1.91773 2.01973 2.34572 2.10797 2.08489 2.09032 2.10461 2.06466 2.11382 2.09553 2.09263 2.09501 2.09889 2.09188 2.09242 2.08586 2.09848 2.09884 3.11641 -0.00153 0.00301 3.13965 1.58402 -2.54685 -0.46116 -0.77563 1.37668 -2.82081 0.42954 2.55108 -1.61562 2.83040 -1.33125 0.78523 1.24974 -0.87312 -2.92684 -1.07272 3.08760 1.03388 1.06661 -1.06773 -3.12992 -3.02678 1.12207 -0.94012 -1.04028 -3.12471 1.08785 3.04896 0.96453 -1.10610 1.19863 -0.96442 -2.99004 -2.90095 1.21918 -0.80644 -0.22572 -2.32335 1.86175 2.86380 0.76616 -1.33193 3.11209 -0.05496 0.02259 3.13873 3.05148 0.97278 -1.08851 0.88674 -1.19197 3.02994 -1.26841 2.93607 0.87479 -3.06650 1.07157 -0.96829 -0.86441 -3.00952 1.23380 1.25521 -0.88990 -2.92976 -2.86038 0.30743 1.31641 -1.79896 -0.80209 2.36573 -0.99974 1.14643 -3.07524 1.08075 -3.05627 -0.99475 3.13180 -1.00522 1.05630 0.95405 3.03008 -1.19776 3.09134 -1.11582 0.93953 -1.13674 0.93929 2.99464 2.58192 -0.59096 -1.70999 1.40031 0.40990 -2.76298 -2.46557 0.71531 -0.27623 2.90464 1.74415 -1.35816 -0.00044 -3.13442 -3.11222 0.03699 -3.09564 0.04993 0.00739 -3.13022 3.09879 -0.05733 -0.00418 3.12288 0.00228 -3.13755 3.13600 -0.00382 -0.00328 -3.13862 3.13655 0.00122 -0.00457 -3.14035 3.13302 -0.00276 -0.00183 3.14148 -3.12849 0.01483 -0.00153 -3.13933 3.13424 -0.00356 0.00471 -3.14068 -3.13861 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000010 0.006363 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280612e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 12 15 19 6 11 13 9 10 14 11 12 34 7 8 12 9 25 26 10 27 28 29 30 31 32 15 33 35 36 37 16 38 39 17 20 21 18 40 19 41 42 22 43 23 44 24 45 24 46 47 1.2629 1.4166 1.4063 1.5019 1.4845 1.4688 1.4866 1.4883 1.4836 1.4764 1.3829 1.02 1.5656 1.5485 1.5523 1.541 1.1069 1.1077 1.5424 1.105 1.1076 1.1169 1.105 1.1069 1.1148 1.5049 1.1208 1.1154 1.1031 1.1047 1.5259 1.12 1.1093 1.3846 1.4164 1.4184 1.4487 1.0875 1.3847 1.0882 1.0863 1.4143 1.0975 1.4122 1.0959 1.4136 1.0961 1.4157 1.0964 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 6 6 11 9 9 10 11 11 12 3 3 3 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 4 4 4 7 7 29 4 4 4 8 8 31 3 3 3 5 5 15 1 1 5 3 3 3 35 35 36 4 4 4 16 16 38 2 2 11 14 14 20 15 15 18 17 17 19 2 2 18 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 11 13 13 10 14 14 12 34 34 7 8 12 8 12 12 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 5 15 33 15 33 33 5 6 6 35 36 37 36 37 37 16 38 39 38 39 39 11 17 17 20 21 21 18 40 40 19 41 41 18 42 42 22 43 43 23 44 44 24 45 45 24 46 46 23 47 47 106.5181 109.5635 119.4971 114.6515 110.9552 112.0232 111.6111 114.0992 122.9008 122.929 114.1039 110.4262 101.2609 109.1082 109.22 112.6077 112.2256 108.205 110.5463 108.0301 109.678 108.0219 113.2232 109.1836 107.8686 109.9976 108.6162 107.7878 110.2929 111.1574 108.2568 110.0028 109.313 107.7483 110.9322 108.15 111.5214 108.9521 109.1801 108.0227 101.3626 111.8152 112.9633 113.7702 109.6037 107.3778 125.4433 127.729 106.8094 114.0715 109.77 109.0685 108.2195 107.8968 107.6088 113.2973 111.9276 106.8615 109.1436 108.9574 106.3602 116.0313 109.4371 134.5126 120.5074 120.6529 118.8022 107.1862 125.1402 127.6719 106.9799 126.8993 126.1207 109.8782 115.7188 134.4021 120.7777 119.4559 119.766 120.5849 118.2925 121.1173 120.0651 119.8992 120.0349 120.258 119.8549 119.887 119.5106 120.2336 120.2555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 11 11 11 13 13 13 6 6 6 13 13 13 6 6 6 11 11 11 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 12 12 12 34 34 34 11 11 34 34 3 3 3 8 8 8 12 12 12 3 3 3 7 7 7 12 12 12 3 3 7 7 8 8 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 5 5 33 33 4 4 38 38 39 39 2 2 11 11 14 14 21 21 14 14 20 20 15 15 40 40 17 17 41 41 16 16 43 43 16 16 44 44 20 20 45 45 21 21 46 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 15 15 19 19 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 17 18 42 7 8 12 7 8 12 5 15 33 5 15 33 35 36 37 35 36 37 7 29 30 7 29 30 8 31 32 8 31 32 16 38 39 16 38 39 3 15 33 3 15 33 1 6 1 6 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 1 5 1 5 1 5 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 2 17 2 17 2 17 20 21 20 21 20 21 18 40 18 40 22 43 22 43 23 44 23 44 19 41 19 41 2 42 2 42 24 45 24 45 24 46 24 46 23 47 23 47 22 47 22 178.5464 -0.1009 0.1954 179.8992 90.7711 -145.9095 -26.4099 -44.4316 78.8878 -161.6126 24.6017 146.1542 -92.5805 162.1656 -76.282 44.9834 71.601 -50.0303 -167.6998 -61.4706 176.8981 59.2286 61.1178 -61.1699 -179.3254 -173.4077 64.3046 -53.8509 -59.6038 -179.0315 62.331 174.6912 55.2636 -63.374 68.682 -55.2521 -171.3109 -166.2045 69.8614 -46.1973 -12.9302 -133.108 106.6735 164.0854 43.9076 -76.3109 178.314 -3.1443 1.2993 179.841 174.8318 55.73 -62.374 50.8015 -68.3003 173.5957 -72.6774 168.2208 50.1168 -175.6919 61.3999 -55.4728 -49.5188 -172.4271 70.7003 71.9246 -50.9837 -167.8563 -163.8973 17.6049 75.412 -103.0859 -45.9678 135.5344 -57.2842 65.6807 -176.1991 61.9202 -175.1149 -56.9948 179.4327 -57.6024 60.5178 54.6572 173.6029 -68.635 177.1138 -63.9404 53.8217 -65.1352 53.8106 171.5727 148.0397 -33.7493 -97.8697 80.3413 23.5955 -158.1935 -141.3959 40.8599 -15.9548 166.301 99.7988 -77.9454 -0.0257 -179.5874 -178.321 2.1173 -177.3613 2.8663 0.4241 -179.3483 177.5427 -3.2855 -0.2395 178.9324 0.1446 -179.7658 179.6918 -0.2186 -0.2111 -179.8377 179.7002 0.0736 -0.2638 -179.9293 179.5079 -0.1575 -0.1055 179.9925 -179.2538 0.8443 -0.0867 -179.8691 179.5783 -0.2041 0.2697 -179.9478 -179.8283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:13,24,22,23,18,20,21,17,7,8,9,10,19,14,16,15,11,12,6,5,3,4,1,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,23.1/rA:47O1ONNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3s5;s1s5s6;s3;s4;s2s11;s14;s15;s17;s2s18;s16;s16;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.495898 0.000000 3.591796 3.639469 0.000000 3.662823 7.732865 4.309668 0.000000 2.300799 3.295225 2.377136 4.997396 0.000000 2.504892 4.807189 1.509375 2.936253 2.393849 0.000000 3.157870 5.884820 2.583687 2.477728 3.361069 1.540899 0.000000 3.092335 5.699301 2.454105 2.482190 3.574981 1.540575 2.528387 0.000000 3.116039 7.151719 3.917679 1.501330 4.245648 2.536554 1.537499 2.929567 0.000000 3.068321 7.011344 3.838146 1.502375 4.424085 2.541192 2.931058 1.536086 2.462111 0.000000 3.551663 2.426870 1.511157 5.384041 1.489063 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:13,24,22,23,18,20,21,17,7,8,9,10,19,14,16,15,11,12,6,5,3,4,1,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,23.1/rA:47O1ONNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3s5;s1s5s6;s3;s4;s2s11;s14;s15;s17;s2s18;s16;s16;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698186 0.000000 3.584696 3.697206 0.000000 3.799471 7.853016 4.340386 0.000000 2.352181 3.365157 2.290642 5.040892 0.000000 2.530497 4.897085 1.501918 2.979348 2.358710 0.000000 3.241528 5.725790 2.574421 2.484710 3.303530 1.565645 0.000000 3.095882 6.037861 2.505387 2.496867 3.603700 1.548499 2.536999 0.000000 3.279443 7.102293 3.929149 1.486601 4.268760 2.578996 1.541023 2.930690 0.000000 3.177550 7.364029 3.893061 1.488309 4.522875 2.580785 2.932531 1.542411 2.451042 0.000000 3.610362 2.478425 1.484491 5.378755 1.476390 2.439800 3.318733 3.724665 4.659200 4.962310 0.000000 1.262860 4.648981 2.361308 3.786908 1.382913 1.552257 2.541815 2.579803 3.164077 3.222331 2.399898 0.000000 4.949664 4.135072 1.468798 4.820679 3.641222 2.566225 3.045149 3.267003 4.490154 4.633597 2.485955 3.746690 0.000000 4.670980 9.253987 5.803936 1.483600 6.283438 4.396824 3.817468 3.823762 2.462744 2.458170 6.776236 4.966191 6.296282 0.000000 4.696831 1.416620 2.475617 6.681724 2.497080 3.704640 4.759474 4.700626 6.102113 6.073540 1.504867 3.588368 3.147313 8.095708 0.000000 5.879327 10.101020 6.679655 2.514021 7.287270 5.366365 4.406787 4.989057 3.074547 3.819701 7.643422 6.064529 6.933078 1.525940 9.031611 0.000000 5.311601 2.286798 3.126587 7.231328 3.432467 4.351827 5.633161 4.956830 6.902790 6.396646 2.665220 4.306653 3.703995 8.634378 1.384624 9.682778 0.000000 6.558097 2.284595 4.465056 8.656016 4.545632 5.740378 6.940791 6.404746 8.255844 7.841307 3.776210 5.593727 4.861032 10.063460 2.280624 11.088496 1.448681 0.000000 6.718312 1.406343 4.689350 8.943177 4.481195 5.966262 6.951031 6.912164 8.321572 8.306429 3.664232 5.723013 5.038281 10.356304 2.262185 11.276286 2.277632 1.384670 0.000000 6.622510 11.114982 7.850136 3.736789 8.188746 6.487370 5.453961 6.228947 4.018818 4.976853 8.677855 6.975541 8.176945 2.555200 10.111930 1.416391 10.836227 12.225416 12.339432 0.000000 6.621867 10.143313 6.671878 2.978725 7.661995 5.563943 4.494237 5.200271 3.521031 4.331991 7.749604 6.550908 6.618475 2.558792 9.098287 1.418423 9.742403 11.122608 11.302535 2.440072 0.000000 7.888479 12.072642 8.854912 4.908744 9.297057 7.577382 6.389108 7.396346 5.075810 6.242925 9.679443 8.154969 9.018766 3.859029 11.133740 2.460984 11.916599 13.283722 13.332084 1.414281 2.823622 0.000000 7.884006 11.178665 7.823465 4.354739 8.831539 6.798063 5.586167 6.548622 4.686266 5.738032 8.851051 7.790095 7.627652 3.858372 10.216225 2.458582 10.925911 12.270776 12.372865 2.819488 1.412196 2.444167 0.000000 8.453970 12.106202 8.847458 5.162269 9.591627 7.717125 6.450510 7.537953 5.359437 6.566561 9.761979 8.520823 8.778522 4.372497 11.185615 2.847265 11.961894 13.308938 13.351770 2.449822 2.452191 1.413603 1.415680 0.000000 4.276236 6.043455 2.781468 2.725198 4.110974 2.181615 1.106939 2.820888 2.157782 3.329068 3.765342 3.484261 2.689072 4.061466 5.087803 4.419382 5.891340 7.176471 7.218518 5.582132 4.155331 6.366851 5.154875 6.188076 0.000000 3.445333 5.351406 2.868801 3.441398 3.115118 2.212565 1.107660 3.505847 2.179730 3.935643 3.128560 2.711580 3.332911 4.630238 4.618820 5.069332 5.701440 6.885064 6.676984 5.940054 5.173364 6.777343 6.110473 6.857021 1.791897 0.000000 3.179172 5.902531 2.756231 3.450516 3.621574 2.177921 3.494989 1.104985 3.915814 2.183055 3.822175 2.747954 3.680292 4.632932 4.505911 5.920441 4.490730 5.922243 6.600978 7.123607 6.207894 8.349038 7.578292 8.551743 3.841824 4.347332 0.000000 4.162678 6.322390 2.688958 2.775012 4.350085 2.162635 2.834257 1.107552 3.368463 2.167112 4.119544 3.506220 2.924038 4.107574 4.997824 5.067015 5.178684 6.595901 7.144067 6.415274 4.983447 7.461612 6.267944 7.403066 2.668501 3.852975 1.787569 0.000000 2.616057 7.133269 4.289282 2.157816 4.023602 2.876801 2.190861 3.341719 1.116946 2.736180 4.749464 2.871744 5.124442 2.778039 6.184222 3.560893 7.013171 8.334088 8.359293 4.225004 4.321035 5.380199 5.451680 5.911428 3.089407 2.507654 4.132604 4.049316 0.000000 4.260459 7.783227 4.734705 2.111901 5.124665 3.528076 2.173018 3.930285 1.104963 3.397492 5.412614 4.144251 5.070974 2.645324 6.888862 2.659588 7.778584 9.092529 9.058576 3.444509 2.968004 4.292461 3.914625 4.494301 2.461284 2.510092 4.962919 4.187628 1.794703 0.000000 4.135018 8.179383 4.668231 2.113464 5.483648 3.520630 3.917955 2.171020 3.397945 1.106928 5.847019 4.221001 5.267076 2.649098 6.833595 3.992712 6.982726 8.425588 9.022640 5.174773 4.439875 6.419798 5.840219 6.704078 4.120084 4.968623 2.533102 2.446884 3.742090 4.211125 0.000000 2.502180 7.422252 4.271155 2.162239 4.322817 2.896326 3.374081 2.179851 2.750549 1.114833 5.077449 2.959372 5.269249 2.769037 6.172062 4.242176 6.509384 7.921422 8.360348 5.174892 5.027247 6.530602 6.410905 7.062983 4.041270 4.196211 2.474764 3.084571 2.562584 3.745797 1.797707 0.000000 4.211123 2.515368 2.181319 5.727935 2.132203 3.013037 3.384053 4.453589 4.788950 5.583448 1.120800 3.052146 2.705801 7.100581 2.127987 7.781087 3.460941 4.325277 3.876081 8.746847 7.805845 9.632390 8.780728 9.651933 3.746123 2.869555 4.746629 4.756284 4.918440 5.348939 6.529428 5.743169 0.000000 2.675359 3.363707 3.262594 5.871605 1.019959 3.343548 4.209737 4.511273 5.045691 5.320867 2.203625 2.118083 4.575930 7.019262 2.807906 8.045861 3.697819 4.582392 4.392402 8.849532 8.515494 9.973245 9.673269 10.353631 5.071141 3.894243 4.414323 5.318622 4.627709 5.871065 6.274894 4.957734 2.685376 0.000000 5.318566 4.382623 2.176684 4.978490 3.981012 2.999762 2.924005 3.932949 4.409990 5.105596 2.830449 4.134031 1.115408 6.405781 3.670860 6.828617 4.486192 5.513557 5.433310 7.997230 6.420429 8.710934 7.283334 8.395394 2.425263 2.946024 4.536671 3.607313 5.096715 4.773488 5.824745 5.747050 2.593629 4.877856 0.000000 5.277685 5.161860 2.114296 4.432071 4.388841 2.776112 3.185251 2.955481 4.420903 4.250845 3.428110 4.191604 1.103094 5.864997 4.076100 6.475351 4.399425 5.611858 5.964676 7.799766 6.050824 8.623939 7.075098 8.309121 2.596116 3.766671 3.440551 2.271445 5.202042 4.984064 4.698348 5.062734 3.751184 5.372315 1.797315 0.000000 5.687729 3.687397 2.106622 5.873166 4.082027 3.473731 4.116547 4.096115 5.574111 5.556150 2.732401 4.453644 1.104680 7.351082 2.831415 8.018347 3.167940 4.133525 4.362694 9.275430 7.671571 10.112285 8.658324 9.838439 3.785444 4.307401 4.279898 3.730642 6.155289 6.169094 6.119409 6.151696 2.969719 4.900665 1.794925 1.781687 0.000000 4.342968 9.407416 6.170739 2.167141 6.241063 4.686006 4.185430 4.259343 2.719308 2.829600 6.958979 4.902845 6.865753 1.120003 8.291436 2.168830 8.867593 10.275131 10.526214 2.636227 3.458711 4.045795 4.621992 4.861060 4.674486 4.849187 4.947017 4.779868 2.564644 2.957633 3.149756 2.681958 7.293840 6.847277 6.981184 6.569425 7.913087 0.000000 5.210593 9.792213 6.246894 2.094342 6.870436 4.900835 4.577991 3.991701 3.391378 2.558723 7.334464 5.525449 6.712250 1.109274 8.550416 2.158418 8.930176 10.376721 10.803301 3.132620 2.977279 4.368275 4.256107 4.825041 4.729176 5.500139 4.647380 4.175949 3.717584 3.685212 2.263902 2.932780 7.777217 7.620540 6.957810 6.147336 7.711379 1.784599 0.000000 5.149998 3.333408 3.064113 6.819129 3.671788 4.135853 5.554010 4.403054 6.710051 5.840141 3.071298 4.224680 3.685515 8.187181 2.198464 9.311039 1.087504 2.281880 3.333657 10.511461 9.383972 11.635250 10.622376 11.689996 5.780466 5.829023 3.779379 4.588739 6.860881 7.650321 6.292539 5.988530 4.034232 4.067385 4.647183 4.133029 3.250286 8.458820 8.360875 0.000000 7.401342 3.334452 5.367274 9.473157 5.518928 6.624223 7.892169 7.126879 9.177746 8.566039 4.808642 6.495535 5.703812 10.866115 3.333962 11.937054 2.275055 1.088195 2.208608 13.104241 11.962498 14.185984 13.133109 14.203645 8.095027 7.904706 6.536136 7.274319 9.263940 10.045758 9.056812 8.646402 5.401198 5.526944 6.423614 6.346504 4.903891 11.091421 11.101078 2.766679 0.000000 7.614063 2.117485 5.673666 9.914817 5.345859 6.941246 7.830334 7.954937 9.213327 9.332409 4.566919 6.647233 5.943471 11.323289 3.265203 12.199601 3.356524 2.280840 1.086294 13.228805 12.211881 14.186670 13.237698 14.194915 8.091444 7.456223 7.672776 8.182976 9.226777 9.898304 10.076401 9.367612 4.597444 5.147588 6.218398 6.902465 5.238605 11.472094 11.811243 4.397141 2.788116 0.000000 6.403854 11.279106 8.127713 4.039906 8.188389 6.690196 5.783094 6.443428 4.262100 5.090264 8.852905 6.945936 8.632095 2.754793 10.279940 2.177012 10.997009 12.380902 12.496922 1.097461 3.435133 2.178472 3.916921 3.442353 6.100545 6.223429 7.242976 6.796841 4.183428 3.845193 5.316176 5.051574 8.972659 8.753198 8.512193 8.325921 9.726840 2.376374 3.303909 10.670904 13.254961 13.383819 0.000000 6.379298 9.495774 5.951284 2.670644 7.204285 4.975927 4.037799 4.518571 3.367025 3.879875 7.141093 6.144743 5.774954 2.738768 8.411592 2.164841 8.977445 10.351532 10.594013 3.425279 1.095923 3.919339 2.189745 3.452004 3.520298 4.837719 5.524682 4.125853 4.331644 3.038632 3.940895 4.755358 7.250251 8.121580 5.647610 5.110471 6.790129 3.795085 3.018872 8.583532 11.155082 11.521912 4.329266 0.000000 8.576909 12.906026 9.787257 5.853493 10.069349 8.480304 7.284550 8.347774 5.932718 7.146061 10.533319 8.936796 10.007355 4.732639 12.005754 3.450824 12.824869 14.181325 14.188822 2.178809 3.919734 1.096131 3.439467 2.179657 7.336389 7.589601 9.275667 8.479535 6.096390 5.139194 7.336122 7.323089 10.457055 10.681994 9.673465 9.658348 11.105937 4.725747 5.227088 12.567778 15.099198 15.021902 2.505523 5.015393 0.000000 8.573704 11.388911 8.078761 5.016834 9.298867 7.214756 6.001457 6.979352 5.336400 6.351969 9.150733 8.342185 7.682989 4.733912 10.459279 3.449395 11.150274 12.457339 12.553478 3.915882 2.176679 3.438396 1.096401 2.180159 5.388436 6.509873 8.016319 6.542177 6.212261 4.575338 6.419703 7.135680 9.030383 10.184250 7.282301 7.077723 8.653138 5.589342 5.061287 10.860223 13.302127 13.397817 5.013310 2.524426 4.346863 0.000000 9.486670 12.962138 9.775033 6.228542 10.549450 8.701256 7.380357 8.569148 6.361006 7.643430 10.668082 9.524462 9.619710 5.468442 12.091212 3.943286 12.899281 14.223059 14.221835 3.444314 3.445820 2.181696 2.183803 1.096021 7.059183 7.716555 9.597361 8.386659 6.916485 5.438030 7.773600 8.153695 10.489598 11.307651 9.164040 9.153823 10.659252 5.936216 5.896702 12.657134 15.128275 15.036049 4.348780 4.360986 2.514124 2.514247 0.000000 0.7554260 0.0899868 0.0872143 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= 266 266 266 267 267 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 14925 LenP2D= 46598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.02D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 268 268 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1050.69310904153 -1050.68684978298 0.006259258558 -1050.95142182513 -0.264572042153 -1050.87586118833 0.075560636803 -1051.07158253715 -0.195721348829 -1051.08678104310 -0.015198505946 -1051.08808601779 -0.001304974693 -1051.08839642660 -0.000310408807 -1051.08840984313 -0.000013416533 -1051.08870061581 -0.000290772679 -1051.08870567064 -0.000005054826 -1051.08870376425 0.000001906388 -1051.08870692259 -0.000003158339 -1051.08870707359 -0.000000150994 -1051.08870708016 -0.000000006572 -1051.08870708034 -0.000000000186 -1051.08870708042 -0.000000000080 -1051.08870708043 -0.000000000010 -1051.08870708 18 1.046533705803e+03 -6.500940549289e+03 2.377101548648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. -8.77640352e-01 -5.38691558e-01 -4.99763425e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037536313 0.053227848 0.037070937 -0.000405427 0.002737074 -0.001747153 0.003036060 -0.009845276 0.020369750 -0.000381550 0.013176903 0.009937214 0.010310895 -0.008912567 -0.027236881 -0.011335984 0.004494646 -0.003828982 0.005754934 -0.005771180 -0.000473788 0.004463990 0.005747586 -0.002976008 0.007087456 -0.004513014 -0.003633252 0.004771214 0.000098854 -0.006748116 0.003570799 0.002814984 -0.000029274 -0.044795633 -0.051093190 -0.025312436 -0.005720057 0.010037892 -0.011219919 -0.005001166 -0.001321105 -0.010855913 0.005313746 -0.017853714 0.011102908 -0.005998671 0.009426139 0.004189481 -0.005232825 0.003505500 -0.003199680 0.005442326 0.003566284 -0.002209963 -0.003965194 -0.005703630 0.005974428 0.000162030 0.002133719 0.002294607 -0.004835322 -0.000294038 -0.006727995 0.007484897 0.000171334 0.008228803 0.000965418 -0.006179248 -0.007290977 0.008256617 -0.006017280 0.000702190 0.000029148 0.002897967 0.000937295 -0.001027727 0.000059113 0.002433964 -0.000886676 -0.000789552 0.002913996 0.001272949 -0.001112607 0.002469132 0.000847071 0.002188633 -0.001558863 -0.003346968 0.002712084 -0.001750903 0.000686214 -0.002094167 0.001275655 0.002142790 -0.002113554 -0.000359012 0.000684153 0.006557175 -0.005807064 -0.001126362 0.003230761 0.006876086 0.002023223 -0.004455814 0.005997174 -0.000477159 -0.000493432 0.000059319 -0.000084296 -0.000744620 0.000597482 -0.001028839 -0.000541205 0.002804995 -0.004236884 -0.002561399 0.002052052 0.007455122 0.003332815 -0.004150240 -0.008388887 0.005083738 -0.005222436 -0.015423557 -0.002198853 0.001283466 -0.002042253 0.004094396 0.003921001 -0.002807991 0.000580929 -0.001539325 0.003524256 -0.000161982 0.004098754 0.001039369 -0.003492383 -0.004030336 0.004688436 -0.003612564 0.000317829 0.053227848 0.010510508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.10553029090 -1051.10556467291 -0.000034382011 -1051.10556472767 -0.000000054756 -1051.10556481289 -0.000000085224 -1051.10556485951 -0.000000046617 -1051.10556486749 -0.000000007982 -1051.10556486776 -0.000000000266 -1051.10556486783 -0.000000000079 -1051.10556486787 -0.000000000035 -1051.10556487 9 1.045899352850e+03 -6.455818015790e+03 2.354832767479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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 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 -18.838547 -18.735662 -14.030554 -14.006329 -13.982305 -10.000411 -9.992408 -9.964586 -9.962515 -9.949608 -9.921643 -9.918838 -9.916601 -9.916166 -9.907824 -9.907348 -9.905981 -9.900294 -9.899562 -9.899250 -9.897687 -9.897134 -9.893359 -9.892594 -1.025134 -0.951733 -0.894643 -0.837383 -0.812704 -0.768086 -0.740407 -0.732453 -0.702698 -0.681826 -0.678101 -0.665664 -0.643612 -0.634204 -0.595784 -0.566520 -0.555993 -0.549993 -0.540577 -0.535098 -0.512569 -0.512203 -0.490884 -0.485219 -0.464387 -0.452924 -0.444572 -0.431444 -0.413522 -0.411160 -0.404343 -0.403069 -0.396633 -0.394793 -0.390927 -0.383912 -0.375783 -0.369038 -0.366308 -0.364197 -0.363463 -0.356718 -0.348926 -0.343893 -0.337653 -0.332489 -0.327957 -0.325181 -0.316861 -0.304819 -0.300241 -0.297383 -0.290530 -0.283063 -0.277338 -0.258552 -0.227077 -0.218843 -0.215641 -0.212136 -0.201128 -0.177004 -0.158684 -0.049786 -0.032143 -0.030366 -0.022429 0.008262 0.062062 0.063499 0.073259 0.079460 0.091124 0.097673 0.100377 0.106235 0.107269 0.113746 0.114590 0.116680 0.120809 0.124358 0.128285 0.132891 0.137319 0.138715 0.142816 0.148248 0.149275 0.155889 0.158572 0.161905 0.163533 0.165274 0.175424 0.178012 0.180004 0.183927 0.188770 0.198042 0.201044 0.211221 0.216896 0.219975 0.220451 0.225364 0.227695 0.231106 0.245424 0.247524 0.260725 0.264145 0.265297 0.272877 0.274359 0.282203 0.286946 0.288807 0.296353 0.303275 0.307269 0.311528 0.319544 0.329989 0.333545 0.334600 0.341606 0.345685 0.350973 0.351599 0.355115 0.356633 0.363263 0.364796 0.370433 0.376239 0.377937 0.382788 0.394401 0.401926 0.404720 0.409571 0.412670 0.414881 0.419263 0.422114 0.429911 0.430776 0.437674 0.441981 0.445029 0.452388 0.457838 0.470836 0.479776 0.497842 0.503226 0.508919 0.526073 0.527338 0.537197 0.545330 0.553155 0.559602 0.578727 0.589539 0.594754 0.607545 0.615064 0.620069 0.627175 0.639903 0.652713 0.669719 0.677152 0.683486 0.723091 0.737402 0.746260 0.752412 0.764762 0.775974 0.798179 0.814376 0.817942 0.835845 0.855518 0.866114 0.875376 0.881030 0.884006 0.897997 0.900872 0.911645 0.922179 0.924679 0.942278 0.955836 0.966292 0.975889 0.987228 0.998473 1.005263 1.015027 1.043505 1.047681 1.049639 1.068846 1.075929 1.083775 1.101499 1.118080 1.123628 1.129731 1.131784 1.150183 1.163348 1.179565 1.186664 1.214752 1.217292 1.228715 1.237987 1.262525 1.267174 1.274361 1.330832 1.358214 1.378945 1.395437 1.415185 1.482081 1.498041 1.537282 1.578717 1.645393 1.735322 1.759508 22.337653 22.365914 22.430040 22.458655 22.534200 22.545457 22.561662 22.567972 22.584026 22.609082 22.630144 22.633027 22.652618 22.673613 22.684072 22.697494 22.710982 22.715651 22.785102 31.501002 31.556252 31.585107 41.503268 41.582993 29.115867 29.117218 22.044152 22.047761 22.048924 15.956283 15.959319 15.954989 15.956573 15.958850 15.957317 15.955789 15.957100 15.954779 15.957417 15.957689 15.955215 15.955959 15.955855 15.956385 15.954972 15.955945 15.954534 15.955939 2.488086 2.339374 2.012665 1.685297 1.979873 1.491720 1.773817 1.623221 1.664761 1.597813 1.466968 1.605765 1.557677 1.680004 1.569867 1.396166 1.618611 1.588523 1.508236 1.517799 1.636530 1.462852 1.381696 1.319113 1.277056 1.023881 1.213978 1.236096 1.442259 1.273843 1.311655 1.476860 1.261739 1.434573 1.375682 1.282062 1.353435 1.378125 1.305925 1.311454 1.327823 1.618602 1.328632 1.401830 1.504282 1.927149 1.643901 1.454359 1.272132 1.124558 1.179667 1.389921 1.367414 1.503841 1.450878 1.577557 1.806802 1.129119 1.627337 1.215624 2.169609 1.756420 1.702330 1.892411 1.370319 1.398922 2.166075 1.514526 1.711628 1.624704 1.353902 1.452128 1.458200 1.484639 1.202932 1.247548 1.256933 1.224928 1.329226 1.547805 1.386183 1.243136 1.216829 1.296841 1.366876 1.476484 1.421936 1.298541 1.582616 1.436167 1.386325 1.428367 1.393334 1.344830 1.311615 1.283302 1.391263 1.273256 1.466364 1.490887 1.341894 1.586531 1.412770 1.433723 1.314332 1.373341 1.606805 1.443292 1.425415 1.393809 1.483416 1.570736 1.605700 1.405090 1.497446 1.379467 1.360885 1.633016 1.406130 1.889707 1.880120 1.853332 1.652410 1.667925 2.046458 1.860421 1.676054 1.561878 1.757333 1.586332 1.562682 2.049151 1.942471 1.630626 1.883834 2.104283 1.794709 1.895078 1.811450 2.144613 1.933039 1.823352 2.005722 1.783715 2.138350 1.891511 1.862499 1.641113 2.149736 2.002292 2.228450 2.204281 2.319402 2.078768 2.338361 2.186684 2.248040 2.432177 1.988397 2.100492 2.186300 2.064247 1.988761 2.111269 2.267665 2.292483 2.155795 2.293487 2.191213 2.605537 2.441149 2.834372 2.473325 2.226414 2.174921 2.156997 2.800517 2.450065 2.445232 2.515503 2.266129 2.527764 2.525898 2.515089 2.793937 2.691859 2.703300 2.723143 2.686186 2.672955 2.653879 2.937494 2.729857 2.857583 2.661041 2.909947 2.820754 2.768399 2.884206 2.920567 2.846883 2.853269 2.895346 2.966955 2.967743 2.787062 2.953283 2.799684 2.748983 2.770008 2.820131 2.765095 2.719089 2.744996 2.721872 2.743255 2.686857 2.565130 2.747984 2.887560 2.856340 2.761367 2.859719 2.964806 2.723286 2.727708 2.799633 2.857227 2.836791 2.883900 3.147926 3.685333 2.910524 3.303295 4.038760 4.114014 5.359842 5.217807 57.406842 57.403143 57.402647 57.407278 57.402253 57.401240 57.404235 57.404891 57.400322 57.412181 57.403101 57.393330 57.397874 57.389539 57.390042 57.385330 57.387509 57.392755 57.381228 80.073635 80.072555 80.071813 105.843624 105.842075 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13251 0.85917 0.97229 0.85692 1.20441 1.03254 1.14331 0.40298 0.29240 0.35656 1.13240 0.85926 0.95821 0.89407 1.00947 1.19767 1.20925 0.17406 0.39937 0.40712 1.15933 0.83088 0.81623 0.81675 0.94659 1.08941 0.99183 0.16264 0.24505 0.15150 1.15943 0.83082 0.83176 0.76816 0.89675 1.00668 1.09974 0.06319 0.17291 0.25933 1.15917 0.83107 0.82606 0.71793 1.01242 1.05774 1.04194 0.21399 0.25889 0.27853 1.17440 0.81390 0.73033 0.53317 0.82612 0.86096 0.86119 -0.07878 -0.01252 0.01262 1.17428 0.81408 0.72195 0.66074 0.86398 0.88142 0.92056 0.05586 0.16457 0.20270 1.17428 0.81407 0.72344 0.65372 0.88972 0.89357 0.88302 0.10997 0.15633 0.17000 1.17430 0.81416 0.72678 0.66300 0.89241 0.89154 0.85486 0.09310 0.14744 0.13220 1.17431 0.81419 0.72852 0.64921 0.84258 0.85488 0.93846 0.06667 0.12831 0.19866 1.17437 0.81405 0.73544 0.62229 0.86899 0.89969 0.80863 0.02512 0.09472 0.06469 1.17457 0.81397 0.79007 0.24856 0.82087 0.80304 0.85254 0.11209 0.10941 0.16185 1.17424 0.81434 0.73180 0.71501 0.95691 0.85468 0.87926 0.23352 0.15197 0.15763 1.17431 0.81412 0.72942 0.68030 0.81199 0.88977 0.94342 0.04278 0.14055 0.25322 1.17445 0.81395 0.77110 0.34328 0.84141 0.82279 0.86076 -0.16413 0.09042 0.11340 1.17442 0.81395 0.75706 0.40311 0.86522 0.85367 0.85698 -0.04177 -0.04038 -0.09257 1.17434 0.81417 0.75019 0.53942 0.89054 0.86993 0.87159 0.05552 0.22585 0.20618 1.17437 0.81424 0.75484 0.47994 0.91039 0.85229 0.86335 0.08719 0.14762 0.17287 1.17446 0.81415 0.77319 0.45986 0.78113 0.89693 0.86257 0.08159 0.17158 0.15937 1.17439 0.81405 0.75122 0.55588 0.87360 0.87000 0.86784 0.12208 0.21252 0.20774 1.17439 0.81401 0.75142 0.55739 0.88934 0.85775 0.86512 0.15373 0.10126 0.21637 1.17442 0.81415 0.75523 0.51938 0.88013 0.85608 0.86606 0.14972 0.05843 0.14844 1.17442 0.81414 0.75461 0.52443 0.86876 0.87083 0.86315 0.03397 0.17882 0.14695 1.17442 0.81417 0.75474 0.53378 0.88167 0.86730 0.85310 0.14819 0.14566 0.07403 0.51261 0.26423 0.51366 0.28185 0.51168 0.27615 0.51300 0.28966 0.50977 0.26003 0.51530 0.25954 0.51697 0.28141 0.50881 0.25301 0.51035 0.26088 0.48702 0.18770 0.51103 0.28150 0.51264 0.25500 0.51124 0.24715 0.51141 0.29016 0.51260 0.26791 0.50888 0.21206 0.51022 0.23468 0.51015 0.22935 0.51628 0.25024 0.51268 0.22603 0.51643 0.26021 0.51657 0.26130 0.51621 0.25825 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 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.253100 -0.240875 -0.210214 -0.088765 -0.397740 0.278593 -0.460141 -0.468125 -0.389795 -0.395788 -0.107976 0.113024 -0.669374 -0.479881 0.332567 0.450318 -0.397731 -0.257095 -0.174845 -0.449324 -0.380772 -0.222045 -0.230078 -0.247061 0.223160 0.204487 0.212166 0.197337 0.230208 0.225164 0.201614 0.238182 0.228778 0.325277 0.207472 0.232354 0.241611 0.198432 0.219491 0.279067 0.255105 0.260504 0.233480 0.261298 0.223360 0.222137 0.225541 0.00000 -1.03590744e+00 -7.83975070e-01 -6.13568001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6330 -1.9927 -1.5595 3.6518 -122.1823 -143.2233 -141.0035 0.7831 5.3524 -3.4729 13.2874 -7.7536 -5.5338 0.7831 5.3524 -3.4729 -166.1178 -4.8185 -0.6495 16.6741 -23.8033 26.7656 -7.9197 -3.9638 -20.1284 21.8365 -12616.2309 -1203.6357 -926.9462 -190.3366 176.7409 -54.4067 -118.2577 -206.5812 -101.3380 -2493.7224 -2446.3478 -362.4129 -16.0333 -81.5965 -32.5102 0 -1051.1055649 3.968E-9 1.836E-5 9.8788902,-5.7646416,-4.1142486,0.5822344,3.9793847,-2.5819884 C01 [X(C19H23N3O2)] -1.0359074 -0.7839751 -0.613568 @ -0.000025067 -0.000044353 -0.000062383 -0.000005918 0.000029732 -0.000003524 -0.000004641 0.000044665 0.000029941 -0.000021855 -0.000011037 -0.000003612 0.000053280 0.000022965 -0.000074178 0.000018113 0.000008636 -0.000014066 0.000006037 0.000003344 0.000011533 -0.000039834 -0.000031597 0.000018432 -0.000015120 0.000007991 0.000010348 0.000040235 0.000005547 -0.000022451 0.000038091 -0.000011833 0.000028220 0.000007556 0.000038395 0.000067030 0.000016097 -0.000013716 0.000001556 0.000014183 0.000017927 -0.000010223 0.000014792 -0.000028671 0.000000726 0.000001228 0.000023405 0.000014481 0.000004566 -0.000004934 0.000003401 0.000004538 0.000002141 0.000012882 -0.000018710 -0.000031340 -0.000014767 -0.000013401 0.000003823 -0.000000950 0.000009183 0.000006067 -0.000007071 0.000004801 -0.000000435 0.000008159 -0.000006452 -0.000007856 0.000000522 0.000006833 0.000004931 0.000018007 0.000002017 0.000000979 0.000006211 -0.000009204 0.000013333 0.000004404 0.000008250 -0.000012438 -0.000017789 0.000006806 -0.000015787 -0.000015039 0.000002740 0.000011192 -0.000012603 -0.000011294 0.000003225 0.000000642 -0.000002869 -0.000006179 -0.000008180 0.000000844 0.000002242 -0.000000932 -0.000022848 0.000021844 -0.000001637 -0.000021883 -0.000009378 0.000010478 0.000003586 -0.000010829 0.000028656 -0.000003007 -0.000011785 0.000003652 -0.000012076 -0.000003975 -0.000005974 -0.000001962 0.000008886 -0.000000852 -0.000010548 -0.000015798 -0.000015453 -0.000002075 -0.000007093 -0.000016004 -0.000004832 0.000001163 -0.000011895 -0.000015460 -0.000007136 0.000008416 -0.000002684 0.000013237 -0.000000249 -0.000001631 -0.000011055 0.000000242 0.000002890 0.000012700 0.000008909 0.000002635 -0.000009862 0.000010194 0.000004071 -0.000001283 0.000012785 302.2221999999998 AuxInfo=1/0/N:13,24,22,23,18,20,21,17,7,8,9,10,19,14,16,15,11,12,6,5,3,4,1,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,23.1/rA:47O1ONNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3s5;s1s5s6;s3;s4;s2s11;s14;s15;s17;s2s18;s16;s16;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000272006 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:13,24,22,23,18,20,21,17,7,8,9,10,19,14,16,15,11,12,6,5,3,4,1,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,23.1/rA:47O1ONNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3s5;s1s5s6;s3;s4;s2s11;s14;s15;s17;s2s18;s16;s16;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13849.inp" -scrdir="/scratch/" chk=000272006-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272006 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000283 0.000076 0.073375 0.025246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.996025e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.9803444187 286 668 286 87 87 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 47 47 47 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 0 302.2221999999998 AuxInfo=1/0/N:13,24,22,23,18,20,21,17,7,8,9,10,19,14,16,15,11,12,6,5,3,4,1,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,23.1/rA:47O1ONNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3s5;s1s5s6;s3;s4;s2s11;s14;s15;s17;s2s18;s16;s16;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698186 0.000000 3.584696 3.697206 0.000000 3.799471 7.853016 4.340386 0.000000 2.352182 3.365157 2.290642 5.040892 0.000000 2.530497 4.897085 1.501917 2.979349 2.358711 0.000000 3.241527 5.725789 2.574421 2.484711 3.303529 1.565645 0.000000 3.095881 6.037861 2.505386 2.496867 3.603700 1.548499 2.536998 0.000000 3.279443 7.102294 3.929149 1.486601 4.268761 2.578997 1.541023 2.930690 0.000000 3.177550 7.364030 3.893061 1.488308 4.522876 2.580786 2.932531 1.542411 2.451041 0.000000 3.610362 2.478426 1.484491 5.378755 1.476389 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0.000000 6.718313 1.406344 4.689351 8.943178 4.481196 5.966262 6.951031 6.912164 8.321573 8.306430 3.664233 5.723013 5.038282 10.356304 2.262186 11.276286 2.277632 1.384670 0.000000 6.622509 11.114981 7.850136 3.736789 8.188746 6.487369 5.453962 6.228946 4.018817 4.976853 8.677854 6.975541 8.176944 2.555199 10.111930 1.416391 10.836227 12.225417 12.339433 0.000000 6.621866 10.143313 6.671878 2.978725 7.661994 5.563943 4.494237 5.200271 3.521031 4.331990 7.749603 6.550908 6.618474 2.558793 9.098287 1.418423 9.742403 11.122608 11.302535 2.440072 0.000000 7.888478 12.072642 8.854912 4.908744 9.297057 7.577381 6.389108 7.396345 5.075809 6.242925 9.679443 8.154969 9.018766 3.859028 11.133740 2.460984 11.916599 13.283722 13.332084 1.414281 2.823622 0.000000 7.884005 11.178665 7.823465 4.354740 8.831538 6.798063 5.586168 6.548622 4.686266 5.738032 8.851051 7.790095 7.627652 3.858372 10.216225 2.458582 10.925911 12.270776 12.372865 2.819488 1.412196 2.444167 0.000000 8.453970 12.106202 8.847457 5.162269 9.591627 7.717125 6.450510 7.537953 5.359437 6.566561 9.761979 8.520823 8.778522 4.372497 11.185615 2.847266 11.961894 13.308938 13.351771 2.449822 2.452191 1.413602 1.415680 0.000000 4.276235 6.043456 2.781469 2.725198 4.110974 2.181615 1.106939 2.820888 2.157782 3.329069 3.765342 3.484262 2.689072 4.061465 5.087803 4.419381 5.891341 7.176472 7.218519 5.582132 4.155330 6.366850 5.154874 6.188075 0.000000 3.445332 5.351405 2.868801 3.441398 3.115117 2.212564 1.107660 3.505846 2.179730 3.935643 3.128559 2.711579 3.332911 4.630238 4.618819 5.069332 5.701439 6.885064 6.676984 5.940054 5.173364 6.777344 6.110474 6.857022 1.791897 0.000000 3.179172 5.902531 2.756230 3.450516 3.621574 2.177921 3.494988 1.104985 3.915815 2.183055 3.822175 2.747954 3.680292 4.632932 4.505911 5.920441 4.490731 5.922244 6.600979 7.123608 6.207893 8.349038 7.578292 8.551743 3.841825 4.347332 0.000000 4.162678 6.322390 2.688957 2.775012 4.350085 2.162635 2.834258 1.107552 3.368463 2.167113 4.119545 3.506219 2.924038 4.107574 4.997824 5.067015 5.178684 6.595902 7.144068 6.415274 4.983447 7.461612 6.267944 7.403066 2.668502 3.852975 1.787568 0.000000 2.616056 7.133269 4.289282 2.157816 4.023601 2.876801 2.190861 3.341718 1.116946 2.736180 4.749463 2.871744 5.124441 2.778039 6.184222 3.560893 7.013171 8.334088 8.359293 4.225005 4.321035 5.380199 5.451680 5.911428 3.089407 2.507653 4.132605 4.049317 0.000000 4.260458 7.783227 4.734705 2.111901 5.124664 3.528075 2.173018 3.930284 1.104962 3.397491 5.412613 4.144250 5.070973 2.645324 6.888862 2.659587 7.778584 9.092529 9.058576 3.444508 2.968004 4.292461 3.914625 4.494301 2.461284 2.510092 4.962919 4.187628 1.794703 0.000000 4.135018 8.179383 4.668230 2.113463 5.483648 3.520629 3.917955 2.171020 3.397945 1.106928 5.847018 4.221001 5.267075 2.649098 6.833595 3.992712 6.982726 8.425588 9.022640 5.174773 4.439875 6.419798 5.840219 6.704078 4.120083 4.968623 2.533102 2.446883 3.742091 4.211125 0.000000 2.502179 7.422252 4.271155 2.162240 4.322817 2.896326 3.374081 2.179851 2.750550 1.114834 5.077449 2.959372 5.269249 2.769037 6.172062 4.242176 6.509384 7.921423 8.360349 5.174893 5.027247 6.530603 6.410906 7.062983 4.041271 4.196211 2.474765 3.084572 2.562584 3.745797 1.797708 0.000000 4.211123 2.515368 2.181319 5.727935 2.132203 3.013037 3.384053 4.453589 4.788950 5.583448 1.120800 3.052145 2.705801 7.100580 2.127987 7.781086 3.460941 4.325277 3.876082 8.746846 7.805845 9.632390 8.780728 9.651933 3.746123 2.869554 4.746628 4.756284 4.918439 5.348939 6.529427 5.743169 0.000000 2.675359 3.363707 3.262594 5.871606 1.019959 3.343548 4.209737 4.511274 5.045692 5.320867 2.203625 2.118083 4.575930 7.019262 2.807905 8.045861 3.697819 4.582391 4.392402 8.849532 8.515494 9.973245 9.673269 10.353631 5.071142 3.894242 4.414323 5.318622 4.627709 5.871065 6.274894 4.957734 2.685376 0.000000 5.318566 4.382623 2.176685 4.978491 3.981012 2.999762 2.924005 3.932949 4.409990 5.105596 2.830450 4.134031 1.115409 6.405780 3.670861 6.828617 4.486192 5.513558 5.433311 7.997230 6.420428 8.710934 7.283334 8.395394 2.425264 2.946024 4.536672 3.607313 5.096715 4.773488 5.824744 5.747051 2.593629 4.877857 0.000000 5.277684 5.161860 2.114296 4.432071 4.388841 2.776112 3.185251 2.955481 4.420903 4.250846 3.428110 4.191604 1.103093 5.864997 4.076100 6.475350 4.399425 5.611859 5.964676 7.799766 6.050823 8.623939 7.075097 8.309121 2.596116 3.766671 3.440551 2.271445 5.202041 4.984063 4.698348 5.062734 3.751183 5.372315 1.797314 0.000000 5.687729 3.687397 2.106622 5.873166 4.082027 3.473731 4.116547 4.096116 5.574111 5.556151 2.732402 4.453644 1.104681 7.351082 2.831416 8.018347 3.167940 4.133525 4.362694 9.275430 7.671570 10.112285 8.658324 9.838439 3.785445 4.307401 4.279897 3.730642 6.155289 6.169093 6.119409 6.151696 2.969719 4.900665 1.794925 1.781687 0.000000 4.342968 9.407417 6.170740 2.167141 6.241063 4.686006 4.185431 4.259343 2.719309 2.829600 6.958980 4.902846 6.865753 1.120003 8.291436 2.168830 8.867593 10.275132 10.526215 2.636227 3.458712 4.045795 4.621992 4.861060 4.674486 4.849187 4.947017 4.779868 2.564646 2.957633 3.149756 2.681958 7.293840 6.847278 6.981185 6.569425 7.913087 0.000000 5.210593 9.792213 6.246894 2.094341 6.870437 4.900835 4.577991 3.991701 3.391378 2.558723 7.334464 5.525449 6.712249 1.109274 8.550416 2.158417 8.930177 10.376722 10.803302 3.132620 2.977279 4.368274 4.256107 4.825040 4.729175 5.500139 4.647380 4.175950 3.717585 3.685212 2.263902 2.932781 7.777217 7.620541 6.957810 6.147336 7.711379 1.784599 0.000000 5.149998 3.333407 3.064114 6.819129 3.671788 4.135853 5.554010 4.403055 6.710051 5.840142 3.071299 4.224679 3.685515 8.187182 2.198464 9.311039 1.087504 2.281880 3.333657 10.511461 9.383972 11.635250 10.622377 11.689996 5.780466 5.829023 3.779380 4.588739 6.860881 7.650321 6.292539 5.988531 4.034232 4.067385 4.647184 4.133030 3.250286 8.458820 8.360876 0.000000 7.401343 3.334452 5.367274 9.473157 5.518929 6.624224 7.892170 7.126879 9.177746 8.566040 4.808643 6.495536 5.703813 10.866115 3.333962 11.937054 2.275056 1.088195 2.208608 13.104241 11.962498 14.185984 13.133110 14.203645 8.095028 7.904706 6.536136 7.274319 9.263940 10.045758 9.056812 8.646403 5.401198 5.526944 6.423615 6.346504 4.903892 11.091422 11.101079 2.766679 0.000000 7.614064 2.117485 5.673667 9.914817 5.345859 6.941246 7.830333 7.954937 9.213327 9.332409 4.566919 6.647233 5.943472 11.323289 3.265203 12.199601 3.356524 2.280840 1.086293 13.228805 12.211881 14.186670 13.237698 14.194915 8.091444 7.456222 7.672777 8.182976 9.226776 9.898304 10.076401 9.367613 4.597444 5.147588 6.218398 6.902464 5.238605 11.472094 11.811243 4.397141 2.788116 0.000000 6.403853 11.279106 8.127712 4.039905 8.188389 6.690195 5.783094 6.443427 4.262099 5.090263 8.852904 6.945936 8.632094 2.754792 10.279940 2.177012 10.997009 12.380902 12.496922 1.097462 3.435133 2.178473 3.916921 3.442353 6.100545 6.223429 7.242975 6.796841 4.183428 3.845193 5.316176 5.051574 8.972659 8.753198 8.512193 8.325921 9.726840 2.376373 3.303908 10.670904 13.254961 13.383819 0.000000 6.379297 9.495774 5.951284 2.670644 7.204285 4.975926 4.037799 4.518571 3.367024 3.879875 7.141093 6.144743 5.774954 2.738768 8.411593 2.164841 8.977445 10.351532 10.594013 3.425279 1.095923 3.919339 2.189745 3.452005 3.520298 4.837719 5.524681 4.125853 4.331644 3.038633 3.940894 4.755359 7.250250 8.121580 5.647610 5.110471 6.790129 3.795085 3.018872 8.583532 11.155082 11.521912 4.329266 0.000000 8.576909 12.906026 9.787257 5.853494 10.069350 8.480305 7.284551 8.347774 5.932718 7.146060 10.533319 8.936797 10.007355 4.732638 12.005755 3.450825 12.824870 14.181326 14.188823 2.178809 3.919735 1.096132 3.439467 2.179657 7.336389 7.589602 9.275668 8.479536 6.096390 5.139195 7.336122 7.323089 10.457055 10.681995 9.673465 9.658348 11.105937 4.725747 5.227087 12.567778 15.099199 15.021903 2.505524 5.015394 0.000000 8.573704 11.388912 8.078761 5.016834 9.298867 7.214756 6.001458 6.979352 5.336400 6.351968 9.150734 8.342185 7.682988 4.733912 10.459279 3.449395 11.150274 12.457339 12.553478 3.915882 2.176679 3.438396 1.096401 2.180159 5.388436 6.509874 8.016319 6.542177 6.212261 4.575338 6.419703 7.135680 9.030383 10.184250 7.282300 7.077723 8.653138 5.589342 5.061286 10.860224 13.302127 13.397818 5.013311 2.524426 4.346863 0.000000 9.486670 12.962138 9.775033 6.228542 10.549450 8.701256 7.380357 8.569147 6.361005 7.643429 10.668082 9.524462 9.619709 5.468442 12.091212 3.943286 12.899281 14.223060 14.221835 3.444314 3.445820 2.181696 2.183803 1.096021 7.059182 7.716556 9.597361 8.386659 6.916485 5.438031 7.773600 8.153696 10.489598 11.307652 9.164040 9.153823 10.659252 5.936216 5.896701 12.657134 15.128275 15.036049 4.348781 4.360986 2.514125 2.514247 0.000000 C19H23N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:13,24,22,23,18,20,21,17,7,8,9,10,19,14,16,15,11,12,6,5,3,4,1,2/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,15.3,16.3,18.3,23.1/rA:47O1ONNNCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3s5;s1s5s6;s3;s4;s2s11;s14;s15;s17;s2s18;s16;s16;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s5;s13;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7554260 0.0899868 0.0872143 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= 18145 NPrTT= 92379 LenC2= 14925 LenP2D= 46598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.02D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 265 265 266 267 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1050.71558216021 -1050.63257822909 0.083003931116 -1050.94441348769 -0.311835258600 -1050.87502285013 0.069390637560 -1051.06119830826 -0.186175458125 -1051.10369076191 -0.042492453649 -1051.10489224059 -0.001201478680 -1051.10543273278 -0.000540492199 -1051.10545605186 -0.000023319077 -1051.10554707404 -0.000091022174 -1051.10554520291 0.000001871129 -1051.10554813308 -0.000002930173 -1051.10554812761 0.000000005474 -1051.10554817878 -0.000000051172 -1051.10554818508 -0.000000006298 -1051.10554818558 -0.000000000507 -1051.10554818566 -0.000000000075 -1051.10554818569 -0.000000000032 -1051.10554819 18 1.045899386432e+03 -6.455817803951e+03 2.354832524914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036077. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 3.78D+02 7.59D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 9.84D+01 2.39D+00. 141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 3.95D-01 5.40D-02. 141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.47D-04 9.51D-04. 90 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.24D-08 1.19D-05. 5 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.08D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 8.75D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 662 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.711 -4.810 191.606 17.363 0.173 171.040 441.120 -18.867 374.562 41.615 -0.790 332.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5658.100S 2018-03-15T05:32:11.000+01:00 -18.83856 -18.73565 -14.03056 -14.00632 -13.98232 -10.00042 -9.99241 -9.96459 -9.96253 -9.94961 -9.92164 -9.91885 -9.91660 -9.91618 -9.90782 -9.90735 -9.90598 -9.90029 -9.89956 -9.89925 -9.89769 -9.89712 -9.89336 -9.89260 -1.02514 -0.95173 -0.89464 -0.83738 -0.81271 -0.76809 -0.74041 -0.73246 -0.70270 -0.68183 -0.67810 -0.66566 -0.64361 -0.63421 -0.59578 -0.56652 -0.55600 -0.55000 -0.54058 -0.53510 -0.51257 -0.51220 -0.49089 -0.48522 -0.46439 -0.45293 -0.44457 -0.43144 -0.41352 -0.41116 -0.40434 -0.40308 -0.39663 -0.39480 -0.39093 -0.38391 -0.37579 -0.36904 -0.36631 -0.36420 -0.36347 -0.35672 -0.34893 -0.34389 -0.33765 -0.33249 -0.32796 -0.32518 -0.31686 -0.30481 -0.30025 -0.29738 -0.29053 -0.28306 -0.27734 -0.25856 -0.22708 -0.21884 -0.21564 -0.21214 -0.20112 -0.17699 -0.15870 -0.04980 -0.03215 -0.03037 -0.02243 0.00826 0.06205 0.06350 0.07326 0.07945 0.09113 0.09767 0.10039 0.10625 0.10728 0.11374 0.11458 0.11667 0.12081 0.12433 0.12828 0.13289 0.13732 0.13871 0.14282 0.14825 0.14928 0.15589 0.15858 0.16191 0.16353 0.16527 0.17542 0.17801 0.18000 0.18392 0.18877 0.19804 0.20105 0.21121 0.21689 0.21998 0.22043 0.22535 0.22770 0.23111 0.24543 0.24752 0.26071 0.26415 0.26528 0.27285 0.27432 0.28220 0.28694 0.28879 0.29640 0.30327 0.30727 0.31150 0.31953 0.32997 0.33353 0.33458 0.34161 0.34564 0.35094 0.35156 0.35510 0.35663 0.36326 0.36479 0.37042 0.37625 0.37793 0.38278 0.39439 0.40192 0.40469 0.40961 0.41267 0.41483 0.41926 0.42210 0.42989 0.43075 0.43768 0.44199 0.44503 0.45239 0.45782 0.47082 0.47977 0.49786 0.50324 0.50891 0.52606 0.52734 0.53718 0.54534 0.55318 0.55961 0.57874 0.58955 0.59476 0.60754 0.61505 0.62007 0.62718 0.63991 0.65271 0.66974 0.67715 0.68349 0.72309 0.73739 0.74622 0.75242 0.76478 0.77600 0.79818 0.81438 0.81792 0.83587 0.85555 0.86614 0.87535 0.88102 0.88403 0.89801 0.90088 0.91164 0.92217 0.92468 0.94225 0.95584 0.96629 0.97589 0.98722 0.99846 1.00524 1.01503 1.04350 1.04768 1.04962 1.06883 1.07594 1.08378 1.10150 1.11807 1.12359 1.12973 1.13179 1.15018 1.16333 1.17957 1.18666 1.21473 1.21729 1.22870 1.23799 1.26255 1.26719 1.27436 1.33081 1.35820 1.37895 1.39546 1.41519 1.48208 1.49804 1.53728 1.57872 1.64539 1.73531 1.75946 22.33765 22.36590 22.43003 22.45865 22.53420 22.54546 22.56166 22.56797 22.58402 22.60908 22.63014 22.63303 22.65262 22.67361 22.68407 22.69749 22.71097 22.71565 22.78510 31.50100 31.55624 31.58511 41.50326 41.58300 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 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.253096 -0.240817 -0.210361 -0.088689 -0.397752 0.278678 -0.459882 -0.468344 -0.389836 -0.395904 -0.107746 0.112966 -0.669260 -0.479838 0.332231 0.450201 -0.397427 -0.257124 -0.174840 -0.449443 -0.380720 -0.222077 -0.230129 -0.246989 0.223099 0.204445 0.212174 0.197369 0.230223 0.225144 0.201675 0.238120 0.228765 0.325264 0.207460 0.232320 0.241616 0.198415 0.219506 0.278991 0.255139 0.260512 0.233535 0.261334 0.223389 0.222177 0.225524 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 O O N N N C C C C C C C C C C C C C C C C C C C -0.253096 -0.240817 -0.210361 -0.088689 -0.072488 0.278678 -0.032338 -0.058802 0.065531 0.043892 0.121019 0.112966 0.012137 -0.061916 0.332231 0.450201 -0.118437 -0.001985 0.085672 -0.215908 -0.119386 0.001312 -0.007952 -0.021465 0.00000 1.06176217e+00 -9.56741793e-01 1.47775669e-01 3.06711493e+02 -4.81047013e+00 1.91606079e+02 1.73630790e+01 1.73244120e-01 1.71040429e+02 -7.0376 -0.0002 0.0007 0.0009 5.5637 7.5123 18.9321 24.3310 32.6057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8310 24.2708 32.4711 41.9926 46.6796 67.2189 92.0417 108.6840 158.5761 166.5087 187.8838 206.7912 211.6173 228.2903 229.6906 269.7619 272.4021 297.0361 306.8735 324.0524 344.0418 373.9703 379.5911 406.5511 427.2404 461.3875 482.0107 531.7632 547.1766 549.1589 593.9389 594.9048 611.2977 618.5200 652.3802 675.9815 705.1652 710.6394 728.8870 732.4212 738.5818 757.9232 776.4320 807.1177 809.9846 833.9668 859.9879 867.6578 883.3459 889.6469 904.1797 914.1368 927.5660 939.5298 977.6402 982.3874 989.5539 994.4470 1004.6983 1006.9311 1016.6514 1026.4977 1028.5076 1039.9249 1053.6355 1074.0472 1076.8411 1109.7831 1111.3736 1129.5715 1132.7157 1141.4475 1158.1047 1163.5561 1168.9969 1179.9938 1184.5583 1192.0252 1211.0216 1212.0279 1217.3717 1231.1718 1239.5381 1267.1070 1285.9246 1293.0302 1313.6847 1318.3108 1325.2321 1335.1554 1343.2919 1353.2109 1363.2815 1366.4274 1381.0819 1396.6230 1397.3584 1437.9523 1440.1761 1442.5846 1454.2714 1461.5333 1471.4340 1472.1513 1480.1584 1481.7024 1485.2996 1489.9896 1587.5749 1594.0558 1614.5239 1653.7496 2837.6991 2853.7392 2894.3385 2898.3759 2916.9651 2981.4397 2984.8526 2989.1588 3019.0874 3031.2717 3036.5790 3045.1140 3061.4709 3088.4868 3113.3455 3121.1963 3134.5171 3145.3744 3160.1688 3222.3371 3241.3498 3267.8708 3582.5729 5.2073 5.1424 3.9721 4.2868 4.7334 5.1865 5.0591 4.9246 2.9384 4.2896 4.0472 4.3173 2.2522 1.5325 2.8973 2.1269 3.8902 2.6996 2.6200 4.5124 3.3642 2.0968 3.6733 2.8555 5.2628 3.0026 3.2832 4.0542 2.4275 1.4294 4.1810 3.4795 3.6872 5.4482 4.6590 3.5782 2.2037 6.0706 3.6531 1.4381 1.6576 5.1540 2.7843 1.8428 2.7844 1.2926 1.2479 5.7325 2.9706 1.3779 3.3479 1.4730 2.7473 2.0603 2.0605 1.3852 5.1580 1.4680 2.0042 1.7453 2.0774 2.0035 1.7477 2.9505 2.3202 2.5710 1.6911 2.4899 1.3258 3.7943 1.5587 2.8149 3.0677 2.5170 1.0632 1.1109 1.5190 1.6711 2.2345 2.0027 1.7210 1.5590 2.1508 1.5353 1.5506 1.4918 1.3769 1.4170 1.7815 1.8012 1.3690 1.4840 1.4058 2.0616 3.3305 1.8500 1.8046 1.1738 2.0966 1.0918 1.1106 1.1077 1.1172 1.0551 5.2134 1.5938 1.3276 1.0516 6.7801 6.1677 6.1483 8.2466 1.0804 1.0705 1.0697 1.0537 1.0670 1.0592 1.0861 1.0635 1.0910 1.0777 1.0901 1.1028 1.1007 1.0990 1.0861 1.0865 1.0916 1.0956 1.1014 1.0915 1.0995 1.1084 1.0795 0.0011 0.0018 0.0025 0.0045 0.0061 0.0138 0.0253 0.0343 0.0435 0.0701 0.0842 0.1088 0.0594 0.0471 0.0901 0.0912 0.1701 0.1403 0.1454 0.2792 0.2346 0.1728 0.3118 0.2781 0.5660 0.3766 0.4494 0.6755 0.4282 0.2540 0.8690 0.7255 0.8118 1.2280 1.1683 0.9633 0.6456 1.8063 1.1435 0.4545 0.5327 1.7444 0.9890 0.7073 1.0763 0.5297 0.5437 2.5427 1.3657 0.6426 1.6126 0.7252 1.3927 1.0715 1.1603 0.7876 2.9758 0.8553 1.1920 1.0426 1.2650 1.2438 1.0893 1.8799 1.5176 1.7474 1.1554 1.8068 0.9648 2.8524 1.1783 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