Gaussian 09 GINC-KIMIK2020 CBGUSER 000110942 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:16,15,14,12,21,19,20,17,18,5,6,7,8,10,13,4,9,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,18.3,20.1/rA:48OO1NCCCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;;s9;s1s2s9;s10;s9;s3;s10;s12;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19700.inp" -scrdir="/scratch/" chk=000110942.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110942 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 16 16 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 4 11 11 7 8 14 5 6 22 7 23 24 8 25 26 27 28 29 30 10 11 13 31 12 15 32 16 33 34 17 18 35 36 37 38 39 40 41 42 43 19 44 20 45 21 46 21 47 48 1.422 1.367 1.2245 1.4701 1.47 1.4628 1.5254 1.5261 1.0984 1.5282 1.0968 1.0984 1.5282 1.0988 1.0915 1.0968 1.0981 1.0981 1.0969 1.5624 1.532 1.5244 1.1019 1.5457 1.5335 1.0998 1.5233 1.0925 1.0964 1.3788 1.3788 1.0961 1.0957 1.0956 1.0949 1.0943 1.095 1.094 1.0945 1.095 1.395 1.0853 1.3948 1.0852 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 7 7 8 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 10 10 10 11 11 13 9 9 9 12 12 15 1 1 2 10 10 10 16 16 33 9 9 17 3 3 3 35 35 36 10 10 10 38 38 39 12 12 12 41 41 42 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 14 14 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 11 13 31 13 31 31 12 15 32 15 32 32 2 9 9 16 33 34 33 34 34 17 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 115.716 111.2597 110.4673 110.4712 109.0046 109.9984 108.817 110.2465 108.6161 110.1215 111.3368 109.7244 109.7879 110.1383 110.045 105.653 111.3043 109.5291 113.8483 109.8489 106.6253 105.4702 111.0667 109.7781 110.8652 108.1449 109.5927 107.2801 111.0698 110.8917 109.6332 109.6501 108.1839 107.2993 111.3741 114.8758 105.93 113.1339 103.3268 107.1515 111.3163 113.7155 106.6898 111.602 106.9316 106.0851 124.8864 109.8508 125.2036 113.5353 111.7206 109.9423 107.4192 107.5145 106.3673 118.8224 118.822 122.3556 112.2109 110.5619 110.5642 108.3482 108.3576 106.5994 110.9731 111.8783 110.8199 107.6585 106.6847 108.6258 111.7381 111.0566 109.9455 108.7218 107.2657 107.9656 118.8254 121.9162 119.2525 118.8233 122.7683 118.3964 119.9907 120.0051 120.004 119.9968 120.0171 119.9856 120.0082 119.9956 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 11 11 11 13 13 13 31 31 31 10 10 13 13 31 31 10 10 11 11 31 31 9 9 9 15 15 15 32 32 32 9 9 9 12 12 12 32 32 32 10 10 10 33 33 33 34 34 34 9 9 18 18 9 9 17 17 13 13 44 44 13 13 45 45 17 17 46 46 18 18 47 47 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 11 11 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 6 22 2 9 5 27 28 5 27 28 6 29 30 6 29 30 35 36 37 35 36 37 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 12 15 32 12 15 32 12 15 32 1 2 1 2 1 2 17 18 17 18 17 18 16 33 34 16 33 34 16 33 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 48 -179.2129 59.8002 -60.915 0.0023 -177.3189 -58.9465 -178.4951 63.1533 177.9757 58.4271 -59.9246 58.9753 -63.2183 178.4808 -177.9491 59.8573 -58.4436 61.7657 -59.3202 -177.1348 -61.7696 177.1444 59.3299 -173.4538 64.3573 -51.3395 -52.6188 -174.8076 69.4956 68.1222 -54.0667 -169.7635 172.8655 51.1966 -66.5935 52.6271 -69.0418 173.1682 -67.2078 171.1233 53.3333 55.958 176.4772 -66.8787 177.9073 -61.5735 55.0706 -66.0075 54.5117 171.1558 -55.9877 66.9243 -176.3553 65.495 -171.593 -54.8726 179.3075 -57.7805 58.9399 66.3587 -166.5519 -49.9597 -63.9207 63.1687 179.7609 178.0202 -54.8903 61.7019 171.6142 -5.6965 -57.2055 125.4838 58.3107 -119.0 -80.6038 99.4054 149.9797 -30.0111 36.7647 -143.2261 -176.3687 -54.7016 63.1524 55.3986 177.0658 -65.0803 -60.1986 61.4686 179.3225 164.7565 -74.9781 46.4155 -68.303 51.9624 173.3559 47.8118 168.0772 -70.5292 -67.0932 54.4927 173.92 168.8708 -69.5433 49.884 54.7471 176.333 -64.2397 -179.9813 -0.8674 0.0092 179.123 179.9903 -1.2941 -0.0002 178.7155 -0.0092 179.8135 -179.147 0.6757 -0.0088 179.7242 -178.7812 0.9519 0.0004 -179.9696 -179.8223 0.2076 0.0088 179.9788 -179.7244 0.2456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 288 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= 16290 NPrTT= 81525 LenC2= 14134 LenP2D= 44021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.95D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00219 0.00324 0.00379 0.00404 0.00512 0.00649 0.00685 0.00716 0.00857 0.01024 0.01714 0.01820 0.02156 0.02157 0.02158 0.02159 0.02203 0.02263 0.02321 0.02358 0.02370 0.02971 0.03383 0.03509 0.03643 0.04206 0.04413 0.04433 0.04561 0.04710 0.04902 0.05089 0.05157 0.05322 0.05420 0.05490 0.05513 0.05593 0.05627 0.05655 0.05792 0.05897 0.05987 0.06110 0.06679 0.07085 0.07502 0.07752 0.07815 0.07861 0.08480 0.08627 0.09040 0.09116 0.09546 0.12212 0.12436 0.13857 0.15473 0.15602 0.15849 0.15971 0.15987 0.15999 0.16001 0.16003 0.16007 0.16010 0.16019 0.16027 0.16082 0.16113 0.16144 0.16392 0.16641 0.18073 0.18841 0.19759 0.20360 0.20720 0.21990 0.22025 0.23255 0.24530 0.25309 0.25671 0.27463 0.27740 0.28183 0.28559 0.28700 0.29271 0.29308 0.29696 0.30106 0.31281 0.31751 0.32914 0.33593 0.33808 0.33840 0.33867 0.33907 0.33931 0.33952 0.34027 0.34031 0.34075 0.34097 0.34144 0.34169 0.34204 0.34239 0.34271 0.34309 0.34346 0.34385 0.34542 0.34775 0.34902 0.34996 0.35270 0.35272 0.35298 0.35311 0.35420 0.35861 0.36941 0.41595 0.42450 0.43438 0.46484 0.46670 0.48264 0.49387 0.54539 0.91036 RFO step: Lambda=-6.40786183D-08. 1 2 3 0.00181323 0.00000150 0.00000000 0.00000108 0.00000011 0.00000011 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 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 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 2.83903 2.64223 2.37354 2.80155 2.80218 2.78878 2.89535 2.90477 2.09298 2.91790 2.08872 2.08828 2.91835 2.08919 2.08764 2.08920 2.12362 2.12287 2.08926 3.00351 2.88470 2.89541 2.08820 2.93238 2.92296 2.10192 2.92060 2.09015 2.09248 2.68297 2.68384 2.11674 2.08770 2.08760 2.08647 2.08865 2.09057 2.08870 2.09215 2.08901 2.67006 2.07336 2.66971 2.06763 2.67123 2.07119 2.67216 2.07135 2.07096 2.04452 1.94675 1.95747 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0.00004 0.00002 2.83906 2.64217 2.37356 2.80165 2.80227 2.78883 2.89535 2.90481 2.09297 2.91783 2.08874 2.08828 2.91835 2.08917 2.08762 2.08919 2.12361 2.12285 2.08927 3.00322 2.88472 2.89564 2.08819 2.93237 2.92296 2.10192 2.92058 2.09016 2.09247 2.68296 2.68382 2.11675 2.08770 2.08759 2.08644 2.08866 2.09058 2.08868 2.09218 2.08902 2.67008 2.07336 2.66973 2.06764 2.67123 2.07118 2.67215 2.07134 2.07096 2.04439 1.94664 1.95742 1.95838 1.86032 1.92144 1.87737 1.93985 1.94553 1.91752 1.91331 1.92539 1.90529 1.92200 1.90781 1.88974 1.91205 1.90293 1.92501 1.90511 1.91870 1.89980 1.93645 1.89381 1.94214 1.91201 1.90840 1.86963 1.93609 1.94276 1.89428 1.90766 1.91204 1.86963 1.90864 1.99188 1.84558 1.97551 1.84653 1.88509 1.98499 1.91064 1.84369 1.95734 1.87914 1.88146 2.14227 1.91904 2.22139 1.97599 1.90323 1.90462 1.90092 1.91327 1.86236 2.07097 2.14502 2.06714 1.97817 1.91474 1.91493 1.88436 1.88449 1.88461 1.93424 1.93543 1.94341 1.88541 1.87659 1.88642 1.95732 1.93816 1.93149 1.88094 1.87446 1.87823 2.11333 2.08299 2.08686 2.10342 2.08306 2.09647 2.09467 2.09120 2.09729 2.10435 2.08579 2.09304 2.08341 2.09927 2.10049 -2.70024 1.47725 -0.61173 0.01438 -3.09621 -1.03207 -3.13344 1.09698 3.03764 0.93627 -1.11649 1.03197 -1.09633 3.13345 -3.03827 1.11662 -0.93679 1.10069 -1.00691 -3.07459 -1.10644 3.06914 1.00146 -3.06105 1.10274 -0.97175 -0.96722 -3.08661 1.12208 1.17835 -0.94104 -3.01553 3.02383 0.94000 -1.14513 0.96667 -1.11716 3.08090 -1.19493 3.00443 0.91930 0.98933 3.07986 -1.15930 3.11076 -1.08189 0.96213 -1.09843 0.99210 3.03613 -0.98737 1.16130 -3.07828 1.09513 -3.03940 -0.99578 -3.10540 -0.95674 1.08688 1.22713 -2.85144 -0.82989 -1.00559 1.19903 -3.06261 -3.07499 -0.87038 1.15117 1.84447 -1.26436 -2.19689 0.97748 -0.13599 3.03838 -1.69210 1.43817 2.39301 -0.75991 0.35469 -2.79823 -2.91699 -0.79790 1.23028 1.18637 -2.97773 -0.94955 -0.88054 1.23855 -3.01645 3.06321 -1.12610 0.97517 -0.99970 1.09419 -3.08774 1.06584 -3.12346 -1.02220 -1.11280 0.99282 3.07766 3.05000 -1.12757 0.95728 1.01829 3.12391 -1.07443 3.11954 -0.02741 -0.01123 3.12499 -3.12358 0.04145 0.00671 -3.11145 0.00674 3.14117 -3.12948 0.00495 0.00229 -3.13631 3.12026 -0.01833 0.00245 3.13714 -3.13196 0.00274 -0.00692 3.14157 3.13166 -0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.008362 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.648374e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 4 11 11 7 8 14 5 6 22 7 23 24 8 25 26 27 28 29 30 10 11 13 31 12 15 32 16 33 34 17 18 35 36 37 38 39 40 41 42 43 19 44 20 45 21 46 21 47 48 1.5024 1.3982 1.256 1.4825 1.4828 1.4758 1.5322 1.5371 1.1076 1.5441 1.1053 1.1051 1.5443 1.1056 1.1047 1.1056 1.1238 1.1234 1.1056 1.5894 1.5265 1.5322 1.105 1.5517 1.5468 1.1123 1.5455 1.1061 1.1073 1.4198 1.4202 1.1201 1.1048 1.1047 1.1041 1.1053 1.1063 1.1053 1.1071 1.1055 1.4129 1.0972 1.4127 1.0941 1.4136 1.096 1.414 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 7 8 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 10 10 10 11 11 13 9 9 9 12 12 15 1 1 2 10 10 10 16 16 33 9 9 17 3 3 3 35 35 36 10 10 10 38 38 39 12 12 12 41 41 42 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 14 14 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 11 13 31 13 31 31 12 15 32 15 32 32 2 9 9 16 33 34 33 34 34 17 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 117.1426 111.5403 112.1548 112.2086 106.5913 110.0795 107.5682 111.1467 111.467 109.8725 109.6252 110.3187 109.1624 110.1228 109.3047 108.2785 109.5526 109.0308 110.2924 109.1606 109.9317 108.848 110.9505 108.5094 111.2789 109.5478 109.344 107.1188 110.9288 111.3131 108.537 109.2962 109.5509 107.125 109.3392 114.1216 105.7416 113.2057 105.8032 108.0105 113.7269 109.4708 105.6384 112.1455 107.6748 107.7964 122.7433 109.944 127.2849 113.2175 109.05 109.1231 108.9025 109.6325 106.7064 118.6535 122.906 118.4374 113.3396 109.7065 109.7218 107.9638 107.9724 107.9793 110.821 110.8926 111.3502 108.0225 107.5218 108.0881 112.1499 111.045 110.6665 107.7688 107.3976 107.616 121.0862 119.3459 119.5672 120.5161 119.3513 120.1191 120.0156 119.8153 120.1678 120.5719 119.5053 119.9225 119.3694 120.2803 120.349 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 11 11 11 13 13 13 31 31 31 10 10 13 13 31 31 10 10 11 11 31 31 9 9 9 15 15 15 32 32 32 9 9 9 12 12 12 32 32 32 10 10 10 33 33 33 34 34 34 9 9 18 18 9 9 17 17 13 13 44 44 13 13 45 45 17 17 46 46 18 18 47 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 11 11 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 6 22 2 9 5 27 28 5 27 28 6 29 30 6 29 30 35 36 37 35 36 37 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 12 15 32 12 15 32 12 15 32 1 2 1 2 1 2 17 18 17 18 17 18 16 33 34 16 33 34 16 33 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 -154.6573 84.6986 -34.9955 0.8599 -177.3477 -59.1286 -179.5264 62.8601 174.0391 53.6412 -63.9722 59.1256 -62.8105 179.5315 -174.0714 63.9925 -53.6654 63.0918 -57.662 -176.1325 -63.38 175.8663 57.3957 -175.3719 63.1937 -55.6706 -55.4147 -176.8491 64.2866 67.5246 -53.9097 -172.7741 173.2504 53.8479 -65.617 55.3868 -64.0157 176.5194 -68.465 172.1325 52.6676 56.6768 176.4565 -66.434 178.2288 -61.9914 55.1181 -62.9374 56.8424 173.9519 -56.5705 66.5361 -176.3728 62.7521 -174.1413 -57.0502 -177.9209 -54.8143 62.2768 70.3515 -163.3399 -47.5162 -57.5787 68.7299 -175.4464 -176.1458 -49.8372 65.9865 105.6057 -72.4994 -125.9537 55.9411 -7.8569 174.038 -96.9352 82.4093 137.138 -43.5175 20.3327 -160.3228 -167.1062 -45.7033 70.5037 68.0052 -170.5919 -54.3849 -50.4201 70.9828 -172.8103 175.5548 -64.4807 55.9188 -57.2406 62.7239 -176.8766 61.1128 -178.9227 -58.5232 -63.6478 56.994 176.4464 174.8663 -64.4919 54.9605 58.4584 179.1002 -61.4475 178.7275 -1.5848 -0.6467 179.041 -178.9588 2.377 0.387 -178.2771 0.387 179.978 -179.3 0.291 0.1306 -179.6973 178.7845 -1.0435 0.1417 179.7455 -179.4478 0.156 -0.3984 179.9981 179.4288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:16,15,14,12,21,19,20,17,18,5,6,7,8,10,13,4,9,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,18.3,20.1/rA:48OO1NCCCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;;s9;s1s2s9;s10;s9;s3;s10;s12;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298494 0.000000 4.185663 5.150875 0.000000 1.421957 2.698626 2.922183 0.000000 2.400316 4.200440 2.472171 1.525409 0.000000 2.415614 2.787759 2.472115 1.526091 2.503401 0.000000 3.756438 5.126307 1.470077 2.521636 1.528206 2.900235 0.000000 3.765738 4.087364 1.469951 2.521713 2.899929 1.528208 2.426723 0.000000 2.374456 2.451365 6.412298 3.698225 4.756452 4.240210 6.125393 5.745997 0.000000 3.748871 2.846360 7.528012 4.908821 6.142180 5.159028 7.408032 6.641249 1.562398 0.000000 1.367046 1.224507 5.099907 2.361719 3.668646 2.869354 4.876008 4.325235 1.531965 2.555911 0.000000 4.385314 3.005590 8.079802 5.361322 6.693402 5.725024 7.868212 7.088538 2.566307 1.545671 3.107643 0.000000 2.898356 3.555575 7.070997 4.248758 5.009416 5.194329 6.478181 6.617667 1.524437 2.601692 2.550664 3.143779 0.000000 5.613595 6.404979 1.462770 4.290857 3.771383 3.771358 2.409291 2.409245 7.839832 8.905050 6.480780 9.380289 8.495602 0.000000 4.937573 4.357781 8.782420 6.214470 7.307060 6.469854 8.653469 7.981232 2.592296 1.533505 3.923823 2.546767 3.175824 10.192021 0.000000 5.805630 4.138319 9.279939 6.701028 8.097423 6.861382 9.197902 8.165384 3.941466 2.567099 4.472545 1.523316 4.574737 10.525891 3.018646 0.000000 3.952837 4.822932 8.016704 5.341733 5.882607 6.258375 7.401686 7.694534 2.500285 3.318275 3.765689 4.056205 1.378751 9.461619 3.255247 5.300720 0.000000 3.068002 3.692710 7.021528 4.148782 4.854334 5.335917 6.233184 6.603494 2.500282 3.482760 2.878600 3.466807 1.378755 8.366354 4.282469 4.928661 2.415905 0.000000 4.907008 5.937835 8.849777 6.201868 6.541412 7.302740 8.048451 8.659826 3.782242 4.571613 4.890114 5.039802 2.387818 10.259046 4.427801 6.242054 1.395008 2.789806 0.000000 4.226715 5.062666 7.959364 5.209603 5.634616 6.529369 6.988876 7.706533 3.782008 4.692096 4.244658 4.578489 2.387599 9.258518 5.229338 5.929038 2.789649 1.394780 2.416010 0.000000 5.019705 6.036644 8.823755 6.145295 6.431233 7.420290 7.861676 8.665040 4.281346 5.138119 5.082322 5.258608 2.756909 10.165876 5.289448 6.518387 2.415832 2.415954 1.394685 1.394968 0.000000 2.058153 2.677245 3.366261 1.098397 2.145478 2.165347 2.814342 2.828553 4.052789 5.132273 2.639527 5.262610 4.470104 4.538105 6.538600 6.573752 5.694036 4.058417 6.450020 5.064555 6.181856 0.000000 2.689839 4.619617 3.419247 2.158514 1.096809 3.454665 2.166231 3.885110 4.897440 6.355608 3.970320 6.795126 4.813207 4.569442 7.470245 8.263184 5.629751 4.444475 6.072067 4.992897 5.786764 2.435898 0.000000 2.590511 4.608060 2.777693 2.160524 1.098418 2.822065 2.166252 3.353129 4.756798 6.186810 3.903688 6.967865 5.039876 4.104798 7.192083 8.368248 5.709037 5.143213 6.407395 5.908801 6.497211 3.053246 1.749179 0.000000 2.605122 3.259734 2.770808 2.158118 2.814795 1.098817 3.345570 2.164058 4.200969 5.133652 3.102532 5.971013 5.239168 4.098852 6.273451 7.084361 6.125499 5.634704 7.239842 6.829462 7.548046 3.066824 3.818457 2.690983 0.000000 2.782587 2.184130 3.384670 2.206159 3.479679 1.091455 3.881380 2.116872 4.080147 4.692546 2.691743 5.130983 5.217933 4.521975 6.070249 6.114707 6.361446 5.388772 7.488334 6.681562 7.626310 2.516104 4.324494 3.845631 1.743122 0.000000 4.530401 6.127280 2.110732 3.455540 2.140622 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45.8022 0.1960 8.9425 23.9505 -5.9005 21.2074 14.8008 3.4470 2.3716 -8020.5531 -2482.8002 -651.5256 163.3384 100.2918 173.6373 -44.9789 -7.6521 -6.0402 -1671.4176 -1524.3360 -515.8074 3.2687 -24.6552 52.9061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:16,15,14,12,21,19,20,17,18,5,6,7,8,10,13,4,9,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,18.3,20.1/rA:48OO1NCCCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;;s9;s1s2s9;s10;s9;s3;s10;s12;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330733 0.000000 4.258237 5.466182 0.000000 1.502351 2.777196 2.916506 0.000000 2.432920 4.188987 2.493808 1.532155 0.000000 2.491092 3.330666 2.493951 1.537137 2.531710 0.000000 3.809442 5.172108 1.482516 2.514136 1.544088 2.931044 0.000000 3.845904 4.527844 1.482848 2.517270 2.931256 1.544326 2.451727 0.000000 2.396107 2.496160 6.602366 3.802824 4.783886 4.495360 6.192478 5.979684 0.000000 3.381867 3.203671 7.201792 4.658151 5.777062 4.867577 7.092144 6.397365 1.589389 0.000000 1.398207 1.256021 5.334494 2.475612 3.694746 3.227763 4.951467 4.624733 1.526519 2.542314 0.000000 4.332204 3.246671 7.883462 5.368480 6.698328 5.422394 7.868419 6.851132 2.630375 1.551749 3.179828 0.000000 3.561102 3.124748 7.763714 4.863420 5.764600 5.764903 7.164839 7.165247 1.532183 2.619958 2.553637 3.147810 0.000000 5.713935 6.753841 1.475757 4.320812 3.818655 3.819400 2.454755 2.455806 8.053809 8.629702 6.742264 9.233275 9.184197 0.000000 4.515860 4.678603 8.376914 5.909544 6.824368 6.162596 8.227422 7.705297 2.560768 1.546762 3.878234 2.570981 3.172012 9.826085 0.000000 5.435516 4.462698 8.530350 6.338846 7.688241 6.047145 8.753097 7.402077 4.000853 2.586008 4.457366 1.545517 4.651696 9.810370 3.174230 0.000000 4.452907 4.476466 8.666034 5.829816 6.470426 6.837636 7.946964 8.239523 2.539592 3.505279 3.742267 4.238368 1.419766 10.102115 3.458191 5.627729 0.000000 4.296986 3.060393 8.235791 5.338834 6.388265 6.211229 7.638696 7.496091 2.594025 3.433791 3.066650 3.323305 1.420229 9.579981 4.191006 4.827073 2.439916 0.000000 5.709506 5.463392 9.856042 6.999174 7.608428 8.082253 9.042186 9.432068 3.852598 4.738899 4.926500 5.196991 2.466510 11.260775 4.600372 6.566715 1.412937 2.825914 0.000000 5.583793 4.373315 9.475441 6.590667 7.533436 7.555582 8.767266 8.785801 3.884247 4.684200 4.429783 4.480530 2.459789 10.790311 5.173144 5.894879 2.813873 1.412749 2.440954 0.000000 6.193582 5.426610 10.228207 7.335437 8.089597 8.402194 9.420056 9.681541 4.384401 5.229679 5.210228 5.302101 2.853133 11.581844 5.350789 6.686929 2.448003 2.455100 1.413552 1.414046 0.000000 2.118546 2.428581 3.379565 1.107559 2.194594 2.178742 2.839696 2.827919 4.048269 5.010436 2.575623 5.472863 4.844671 4.604313 6.365936 6.536372 5.907171 5.032644 6.933082 6.198998 7.065056 0.000000 2.701876 4.376766 3.448281 2.178372 1.105305 3.492925 2.186372 3.925956 4.803190 6.026671 3.839596 6.979804 5.534054 4.631358 6.994616 8.125169 6.090054 6.140593 7.107918 7.145420 7.589979 2.503299 0.000000 2.620666 4.732802 2.764394 2.163381 1.105071 2.801075 2.175680 3.339272 4.851646 5.703930 4.011279 6.801469 5.971079 4.096621 6.575046 7.691828 6.550607 6.796115 7.774246 7.977615 8.421869 3.094794 1.791384 0.000000 2.677307 3.968420 2.760936 2.166402 2.798201 1.105553 3.335455 2.174384 4.559869 4.749717 3.572746 5.506168 5.973505 4.093960 5.863671 5.993086 6.927086 6.626708 8.255315 8.001446 8.734385 3.083115 3.812851 2.613357 0.000000 2.791396 2.844323 3.446350 2.181991 3.491025 1.104732 3.922753 2.183706 4.300906 4.446051 3.033997 4.717192 5.534993 4.629898 5.852216 5.238979 6.743066 5.820456 7.953584 7.184261 8.150322 2.474808 4.334158 3.815285 1.797723 0.000000 4.603051 6.165251 2.112049 3.473832 2.179179 3.925690 1.105557 3.398223 6.962904 7.913569 5.834287 8.799894 7.903362 2.642044 8.940014 9.698563 8.548838 8.459959 9.621304 9.537217 10.081671 3.850781 2.531924 2.485938 4.143312 4.964745 0.000000 4.182018 5.105717 2.161003 2.809413 2.190116 3.369066 1.123772 2.758516 6.463394 7.453515 5.113185 8.072174 7.270295 2.774121 8.686103 9.029677 8.115985 7.548000 9.101801 8.593464 9.324173 2.678357 2.493402 3.101189 4.045832 4.172016 1.793468 0.000000 4.216054 4.411377 2.161414 2.811424 3.368630 2.189401 2.758528 1.123372 6.247104 6.755978 4.778097 7.023765 7.269609 2.775862 8.163686 7.646753 8.417300 7.394434 9.509354 8.612409 9.601783 2.664275 4.176066 4.048248 3.099807 2.487506 3.757656 2.588799 0.000000 4.654820 5.222379 2.112714 3.477720 3.926074 2.179449 3.398410 1.105587 6.635616 6.820795 5.353776 7.191167 7.903886 2.643995 8.101373 7.521050 9.011993 8.237760 10.244056 9.566309 10.498450 3.835783 4.967596 4.147873 2.485550 2.530926 4.211833 3.757585 1.793240 0.000000 2.323679 3.307906 6.473340 3.825740 4.492749 4.602841 5.993244 6.073849 1.105030 2.168000 2.114268 3.533032 2.148410 7.946476 2.653303 4.745944 2.593722 3.447321 3.998248 4.594141 4.821762 4.291411 4.459477 4.358373 4.477105 4.649815 6.628053 6.407404 6.485946 6.752888 0.000000 3.108003 3.313156 6.487007 4.226237 5.330747 4.154800 6.557605 5.674779 2.171739 1.112289 2.621607 2.166374 3.523660 7.891021 2.163635 2.732404 4.415211 4.345804 5.725207 5.669959 6.259894 4.750586 5.765120 5.152394 3.878810 3.763456 7.376893 7.025786 6.159964 5.988872 2.478523 0.000000 4.001638 2.440174 7.295567 4.807928 6.240483 4.846257 7.287941 6.176320 2.756741 2.179836 2.761932 1.106059 3.280972 8.588494 3.511415 2.172456 4.584041 3.159638 5.509986 4.393879 5.436169 4.745347 6.543982 6.500717 5.130536 4.044590 8.279687 7.375788 6.211682 6.545195 3.779066 2.560994 0.000000 4.991816 3.764579 8.763387 6.105626 7.393891 6.342911 8.619342 7.766260 2.952735 2.181697 3.735412 1.107291 2.907589 10.126100 2.763908 2.182816 3.850687 2.857961 4.565904 3.765238 4.533666 6.105952 7.537607 7.543721 6.483305 5.666424 9.532952 8.754731 7.865625 8.176919 3.878133 3.080599 1.775838 0.000000 6.104208 6.837951 2.177696 4.625506 4.246240 4.248711 2.794343 2.797794 8.407502 9.056432 7.001683 9.530177 9.422874 1.120131 10.342527 10.162037 10.397359 9.664687 11.476914 10.812760 11.673018 4.641961 4.923328 4.761311 4.760708 4.923211 3.065506 2.645408 2.650301 3.071072 8.406439 8.397346 8.783842 10.374076 0.000000 6.232291 7.515714 2.120823 4.915318 4.087219 4.607694 2.689724 3.408352 8.615805 9.271516 7.379096 10.000734 9.727917 1.104766 10.378239 10.625446 10.533267 10.210588 11.683330 11.388681 12.084410 5.272412 4.773874 4.228458 4.745552 5.524275 2.398463 3.121330 3.791425 3.644548 8.385758 8.539705 9.412946 10.875001 1.799589 0.000000 6.248896 7.205489 2.120975 4.916238 4.607841 4.087544 3.407719 2.689058 8.505889 8.896163 7.222782 9.439455 9.728104 1.104711 10.083005 9.848841 10.696114 10.132641 11.905887 11.398293 12.233629 5.266632 5.526224 4.750687 4.227048 4.772242 3.644046 3.788826 3.119884 2.398720 8.428721 8.066658 8.814140 10.396014 1.799642 1.787269 0.000000 5.321456 5.388853 8.919816 6.624955 7.589412 6.655256 8.926461 8.173111 3.534138 2.196728 4.700525 2.810154 4.189743 10.334167 1.104114 2.831277 4.506062 5.065789 5.558854 6.021749 6.240940 7.118927 7.868255 7.285023 6.273666 6.258859 9.658496 9.426268 8.673689 8.435414 3.669543 2.515015 3.851124 3.071663 10.887649 10.921164 10.483786 0.000000 5.093210 5.017929 9.157776 6.530032 7.438134 6.950287 8.881565 8.490506 2.843041 2.198503 4.298754 2.855122 2.875788 10.617980 1.105264 3.619898 2.895246 3.794163 3.808728 4.529301 4.541286 6.860702 7.469970 7.272112 6.757737 6.619569 9.589537 9.255604 8.858465 8.960331 3.032199 3.094678 3.803947 2.597586 11.072125 11.164879 10.941770 1.787680 0.000000 4.396873 5.090027 8.165826 5.824917 6.517247 6.149930 7.963303 7.675457 2.779153 2.205057 4.082467 3.536715 3.515377 9.623362 1.106281 4.145866 3.533815 4.755585 4.759303 5.724301 5.733245 6.419855 6.656250 6.123215 5.719358 6.031969 8.565545 8.524149 8.239501 8.101553 2.405825 2.507070 4.360598 3.801658 10.221128 10.071648 9.908896 1.782811 1.790176 0.000000 6.073742 5.348891 9.309998 7.109413 8.368456 6.858260 9.513302 8.260616 4.426810 2.900175 5.162869 2.213237 4.995022 10.622149 2.909212 1.105291 5.738421 5.319646 6.632398 6.274280 6.874768 7.395652 8.773948 8.262881 6.675508 6.135574 10.405848 9.863427 8.588302 8.368476 5.022044 3.123773 3.108356 2.543135 11.042879 11.386561 10.650865 2.250444 3.288005 3.876552 0.000000 5.221161 4.489977 7.880580 5.970862 7.299214 5.442385 8.262393 6.734875 4.240819 2.832511 4.457619 2.200736 5.186145 9.110274 3.558499 1.107121 6.212508 5.478858 7.286411 6.671562 7.491267 6.274421 7.869446 7.241465 5.294476 4.630851 9.202314 8.610182 7.066239 6.732556 4.872171 2.519830 2.554966 3.109678 9.516496 9.935393 9.056802 3.167182 4.257837 4.343264 1.787251 0.000000 6.197904 4.873455 9.124127 6.977754 8.403946 6.641097 9.381272 7.894725 4.804975 3.540784 5.118473 2.194681 5.270270 10.338588 4.175337 1.105459 6.307652 5.163037 7.103469 6.109923 7.019517 7.036685 8.840087 8.507801 6.710319 5.722954 10.376093 9.559097 8.015174 7.971409 5.660325 3.744472 2.486834 2.540040 10.600372 11.216730 10.348788 3.832077 4.457409 5.194423 1.781679 1.785647 0.000000 4.437329 4.970229 8.581050 5.880106 6.348550 6.857792 7.876356 8.279692 2.720191 3.589436 4.014763 4.639341 2.178615 10.034623 3.249849 5.907230 1.097177 3.435051 2.174880 3.910987 3.439185 6.146625 5.988423 6.251310 6.785880 6.884772 8.385687 8.183768 8.592776 9.028450 2.329701 4.350585 5.103825 4.411566 10.435729 10.385760 10.612649 4.299634 2.831993 2.990015 5.904149 6.380971 6.721743 0.000000 4.149309 2.385539 7.784717 4.975296 6.190936 5.695908 7.305604 6.904691 2.809062 3.469124 2.812173 3.044015 2.176595 9.071691 4.537114 4.482300 3.432068 1.094145 3.919876 2.178147 3.445244 4.548125 6.070208 6.694860 6.226746 5.172562 8.215336 7.142562 6.707218 7.596198 3.819145 4.228322 2.542088 2.769454 9.089899 9.788789 9.573420 5.300612 4.332457 5.195793 5.169734 5.053891 4.682228 4.339864 0.000000 6.502935 6.484185 10.613586 7.818257 8.287065 8.937537 9.746055 10.287820 4.715925 5.554548 5.854422 6.122613 3.454900 12.021138 5.179003 7.422871 2.176607 3.921899 1.096025 3.437429 2.180949 7.816219 7.724119 8.373622 9.040083 8.880309 10.239008 9.850510 10.414927 11.112170 4.670033 6.511962 6.522781 5.483716 12.276193 12.373454 12.689297 6.099146 4.339457 5.187259 7.373473 8.143142 7.999953 2.499289 5.015820 0.000000 6.308611 4.793964 9.980616 7.161344 8.167032 8.079036 9.290950 9.216212 4.764665 5.474279 5.102011 5.017010 3.448226 11.229808 6.067918 6.342690 3.909942 2.173160 3.435780 1.096109 2.178829 6.630794 7.787960 8.710515 8.627607 7.627440 10.100746 9.003611 8.921171 9.982243 5.563665 6.428574 4.784863 4.267852 11.154144 11.877395 11.833722 6.839543 5.435942 6.704737 6.795235 7.146808 6.376493 5.007033 2.501699 4.346207 0.000000 7.248920 6.428538 11.223231 8.349207 9.062706 9.448017 10.364246 10.692378 5.480230 6.288764 6.276222 6.279428 3.949035 12.552781 6.332504 7.609682 3.442786 3.448325 2.182054 2.183233 1.095903 8.024093 8.502390 9.423362 9.808560 9.191920 11.000122 10.214746 10.564811 11.526863 5.893884 7.334770 6.410169 5.434103 12.601447 13.041708 13.232763 7.176796 5.450317 6.714806 7.756650 8.465898 7.864892 4.345600 4.350684 2.516932 2.514544 0.000000 0.5194534 0.1383407 0.1226337 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= 254 255 255 255 255 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 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 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= 16290 NPrTT= 81525 LenC2= 13937 LenP2D= 43131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.596904520037 -905.664406340315 -0.067501820278 -905.935992294421 -0.271585954106 -904.662877069501 1.273115224920 -905.928236369166 -1.265359299665 -906.075719680296 -0.147483311130 -906.076612392805 -0.000892712509 -906.077018124221 -0.000405731416 -906.077066709802 -0.000048585581 -906.077232065015 -0.000165355213 -906.077231477950 0.000000587065 -906.077232783813 -0.000001305863 -906.077232878676 -0.000000094863 -906.077232976741 -0.000000098065 -906.077232981231 -0.000000004489 -906.077232981402 -0.000000000171 -906.077232981425 -0.000000000024 -906.077232981 17 9.027609459207e+02 -5.578705346359e+03 2.035301951191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01772102e-01 4.43963513e-01 -6.49900176e-02 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 8 8 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 1 1 1 0.019826204 0.015644415 0.012764224 -0.011791475 -0.030647979 -0.026068753 -0.005270743 0.000772974 0.005445418 -0.034668158 -0.004104499 -0.008011603 0.006861550 0.005279434 0.003650324 -0.011827179 -0.010302658 0.002759205 0.005980891 0.000879107 0.009560946 0.004510318 0.004008886 0.012786669 0.000180638 -0.006069216 0.009177591 -0.002348576 -0.001421980 -0.012228884 0.037091498 0.016722835 0.021347217 0.005211320 0.000957052 -0.000394997 -0.024903389 -0.042014571 0.010250718 -0.004381113 0.001313655 0.010088999 -0.001053402 0.002443283 0.000847479 0.002957906 -0.002513112 -0.001308214 0.012746797 0.013198179 0.012416604 0.002979736 0.012919461 -0.021993543 0.008652763 0.005823551 0.008391902 -0.001674318 0.004399297 -0.011882493 0.006191177 0.011849367 -0.003924039 0.000101674 -0.003554505 -0.008285151 0.002177170 0.004951910 -0.004612910 -0.001074999 -0.002662732 0.005382552 -0.001821534 0.004795010 0.005911283 0.006168621 -0.001532830 -0.005429281 -0.004975890 0.003213394 0.001874486 -0.001029172 0.000125303 -0.016037373 -0.000595253 -0.002508558 -0.015527440 -0.004772991 -0.003213428 0.002299982 -0.000263448 0.002026308 0.006731537 -0.006971665 -0.004099483 0.000675319 -0.008631918 0.001396093 0.000403639 0.003529616 0.008478483 -0.000710380 -0.004150658 -0.001295820 -0.014567291 -0.001920111 0.006024366 0.001238163 -0.001320485 -0.005840037 0.002140366 0.001822320 -0.005505335 -0.000873504 0.004771486 0.005220366 -0.001416627 -0.000986126 0.003035110 0.007419040 0.006263810 -0.001521206 0.003473950 -0.002776318 -0.007026063 0.002867601 0.001360663 -0.002769322 -0.006580916 -0.001023195 -0.004153819 0.005267294 -0.005278137 -0.005217698 -0.001581160 0.004151769 0.003476204 0.004192871 -0.000924928 0.003083586 -0.006195536 0.002897255 0.005937223 -0.001735284 0.042014571 0.009630015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -906.103156002329 -906.103199729819 -0.000043727490 -906.103172472916 0.000027256903 -906.103172367759 0.000000105156 -906.103173106511 -0.000000738752 -906.103173161427 -0.000000054916 -906.103173233719 -0.000000072292 -906.103173239005 -0.000000005286 -906.103173239209 -0.000000000204 -906.103173239283 -0.000000000074 -906.103173239 10 9.013954633292e+02 -5.491404252045e+03 1.992511668575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -18.799557 -18.756689 -13.989910 -10.023216 -9.955151 -9.922460 -9.921932 -9.918314 -9.913741 -9.911495 -9.909244 -9.902529 -9.901509 -9.901249 -9.900435 -9.896358 -9.895230 -9.894803 -9.880370 -9.879732 -9.876858 -1.000940 -0.924473 -0.843585 -0.777058 -0.743142 -0.727473 -0.689587 -0.685796 -0.668600 -0.653091 -0.640145 -0.618916 -0.572816 -0.569115 -0.560154 -0.540462 -0.531245 -0.507462 -0.499563 -0.491332 -0.453467 -0.439028 -0.438080 -0.418141 -0.416399 -0.410277 -0.403512 -0.398619 -0.394242 -0.391062 -0.381330 -0.376026 -0.368782 -0.367495 -0.358868 -0.354918 -0.349615 -0.344751 -0.331993 -0.327179 -0.325165 -0.316928 -0.315622 -0.310914 -0.308204 -0.305079 -0.294707 -0.292696 -0.290853 -0.281887 -0.278172 -0.277129 -0.269763 -0.247729 -0.223020 -0.219883 -0.212074 -0.164890 -0.047562 -0.032683 -0.029279 0.048709 0.078558 0.087033 0.089893 0.098460 0.101757 0.105578 0.107075 0.108953 0.110988 0.120185 0.122989 0.129839 0.131098 0.135624 0.138184 0.141455 0.143199 0.147429 0.152436 0.155312 0.157523 0.160224 0.165901 0.170777 0.176749 0.179657 0.183716 0.187373 0.188831 0.198419 0.200219 0.202603 0.204312 0.206336 0.210364 0.216277 0.225766 0.225839 0.232615 0.235216 0.240110 0.241299 0.251456 0.256261 0.260597 0.271535 0.277459 0.281504 0.284574 0.288908 0.296061 0.297828 0.302876 0.315052 0.325309 0.327790 0.330106 0.338254 0.341008 0.341179 0.348141 0.357284 0.362041 0.366325 0.371359 0.373549 0.379496 0.384399 0.393205 0.398038 0.406072 0.412639 0.413791 0.415888 0.425759 0.434595 0.441298 0.445752 0.453720 0.460546 0.463525 0.474960 0.483810 0.490587 0.500746 0.507994 0.512948 0.517390 0.542167 0.546890 0.562946 0.575492 0.585674 0.591978 0.608349 0.620902 0.626027 0.637517 0.646490 0.655636 0.688229 0.699458 0.719410 0.736305 0.758584 0.794736 0.803906 0.819300 0.841081 0.848315 0.866130 0.875130 0.885695 0.909184 0.919025 0.920943 0.933739 0.935189 0.939136 0.948472 0.956064 0.970130 0.988500 1.012702 1.022627 1.037876 1.044115 1.048851 1.053970 1.062843 1.067710 1.081525 1.097978 1.106079 1.114411 1.124179 1.138222 1.144406 1.146581 1.157962 1.161835 1.172056 1.188661 1.202377 1.208962 1.225655 1.243286 1.248665 1.268810 1.297580 1.357630 1.363595 1.392241 1.416181 1.483609 1.500087 1.516942 1.556037 1.749464 1.805550 22.325021 22.459806 22.474585 22.539745 22.560334 22.564920 22.569512 22.585497 22.605317 22.622535 22.648915 22.659073 22.676085 22.680085 22.692651 22.700973 22.716602 22.788628 31.535192 41.538037 41.575515 29.115194 29.116649 22.049472 15.956040 15.959381 15.958532 15.958447 15.955346 15.955455 15.957531 15.959498 15.955744 15.955990 15.954907 15.955715 15.956112 15.956152 15.954179 15.957788 15.956513 15.957484 2.477889 2.799752 1.707382 1.463368 1.443338 1.499626 1.481910 1.438289 1.601586 1.532359 1.488358 1.541566 1.492373 1.417514 1.508150 1.444654 1.488020 1.533323 1.189148 1.351493 1.275566 1.264562 1.287858 1.293464 1.238620 1.246128 1.106386 1.309738 1.353966 1.404928 1.297941 1.190350 1.234901 1.219782 1.268600 1.337174 1.188122 1.236635 1.106526 1.308814 1.384216 1.247097 1.138212 1.263248 1.131148 1.397482 1.417873 1.502533 1.536519 1.578108 1.417603 1.248398 1.271727 2.185236 1.897961 1.313989 1.542942 1.651146 2.110264 1.388314 1.669478 1.893013 1.290749 1.223364 1.316637 1.428127 1.245466 1.306836 1.203154 1.107885 1.413883 1.169141 1.436068 1.164800 1.169630 1.191367 1.165459 1.022039 1.211169 1.217006 1.118440 1.253462 1.346819 1.336971 1.502403 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13243 0.85922 0.95121 0.91422 0.98090 1.24181 1.18610 0.17470 0.46555 0.37161 1.13251 0.85916 0.97275 0.86111 1.30563 1.02556 1.05057 0.44102 0.38723 0.21705 1.15941 0.83089 0.83329 0.74111 0.89951 0.94785 1.16163 0.04749 0.09457 0.33762 1.17447 0.81403 0.74617 0.55058 0.69538 0.91968 0.92046 -0.01848 0.05711 0.10405 1.17426 0.81416 0.72442 0.63673 0.85859 0.91608 0.90165 0.05874 0.19586 0.15588 1.17426 0.81417 0.72528 0.62924 0.87325 0.86844 0.93442 0.08122 0.12358 0.19625 1.17435 0.81422 0.73060 0.63180 0.88778 0.80689 0.93037 0.11287 0.07782 0.22667 1.17435 0.81420 0.72981 0.64169 0.85406 0.90436 0.86661 0.07126 0.18329 0.15891 1.17426 0.81389 0.71585 0.71909 0.85519 0.87698 0.91512 0.05385 0.07502 0.16710 1.17440 0.81406 0.72639 0.57615 0.88534 0.83009 0.87025 0.08107 0.02289 0.02925 1.17467 0.81376 0.80328 0.30131 0.86931 0.71059 0.84322 0.05726 0.16927 0.05431 1.17427 0.81424 0.72150 0.63425 0.92298 0.86169 0.87872 0.18902 0.05442 0.13313 1.17440 0.81395 0.75269 0.41086 0.82927 0.82834 0.91965 0.03879 0.05334 -0.26657 1.17429 0.81431 0.73510 0.68260 0.80018 0.94620 0.92962 0.09129 0.22727 0.21623 1.17424 0.81429 0.72371 0.70826 0.89644 0.92484 0.88697 0.19293 0.24005 0.18406 1.17425 0.81434 0.72318 0.69778 0.91533 0.86719 0.91806 0.23058 0.14017 0.24085 1.17440 0.81403 0.75257 0.55021 0.84312 0.83729 0.93022 0.16611 0.15258 0.21300 1.17438 0.81399 0.75268 0.56292 0.84699 0.84245 0.92582 0.15296 0.15880 0.13497 1.17441 0.81414 0.75438 0.52600 0.84275 0.83820 0.92390 0.16424 0.17111 0.02587 1.17441 0.81411 0.75388 0.53367 0.83687 0.83108 0.93662 0.11832 0.11337 0.13912 1.17442 0.81417 0.75475 0.53703 0.84799 0.84244 0.91238 0.18713 0.18820 -0.01432 0.51225 0.25727 0.51195 0.27826 0.51017 0.26827 0.50998 0.27379 0.51175 0.26168 0.51644 0.26304 0.50969 0.31297 0.50950 0.30953 0.51616 0.26441 0.51273 0.24666 0.51571 0.28562 0.51269 0.24615 0.51376 0.27346 0.50859 0.30359 0.51324 0.26211 0.51325 0.26172 0.51171 0.26365 0.51022 0.25252 0.51155 0.28149 0.51260 0.27401 0.51070 0.28219 0.51081 0.26945 0.51695 0.25270 0.51189 0.21441 0.51641 0.25954 0.51633 0.25918 0.51613 0.25678 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 O O 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 H H H -0.277743 -0.252588 -0.053364 0.036551 -0.436368 -0.420098 -0.393362 -0.398527 -0.366343 -0.009901 0.203009 -0.384220 0.445290 -0.617102 -0.745792 -0.721741 -0.433528 -0.365965 -0.235001 -0.251437 -0.244175 0.230481 0.209788 0.221559 0.216226 0.226563 0.220520 0.177339 0.180966 0.219431 0.240616 0.198664 0.241165 0.212772 0.187826 0.224656 0.225035 0.224642 0.237260 0.206960 0.213389 0.207106 0.219747 0.230359 0.273700 0.224055 0.224486 0.227092 0.00000 -5.05408382e-01 -7.82563622e-03 2.85165382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2846 -0.0199 0.7248 1.4751 -114.0758 -124.9328 -128.3780 1.6031 3.9479 1.0999 8.3864 -2.4706 -5.9158 1.6031 3.9479 1.0999 -80.9730 -5.7460 25.2847 2.3809 31.6280 -8.7288 15.7671 10.4931 8.3419 -10.2509 -8878.7287 -2333.5622 -839.3069 -295.6994 199.8474 -356.4343 28.2051 139.2453 17.9704 -1769.0663 -1669.8219 -509.7228 38.9264 51.5119 -121.8420 0 -906.1031732 8.697E-9 1.271E-5 6.2350716,-1.8368379,-4.3982337,1.1918767,2.9351789,0.8177597 C01 [X(C18H27N1O2)] -0.5054084 -0.0078256 0.2851654 @ 0.000029974 -0.000003190 0.000009143 0.000022062 -0.000000800 0.000012866 -0.000018047 -0.000016697 0.000016823 -0.000000680 0.000031333 -0.000001152 -0.000002268 -0.000029170 -0.000005240 0.000002516 0.000006812 -0.000011755 0.000013333 0.000012527 0.000005623 0.000024329 0.000011147 -0.000008783 0.000026926 -0.000069587 0.000016321 -0.000013387 0.000031611 -0.000010491 -0.000057378 -0.000000279 0.000001793 -0.000017323 0.000000337 0.000020430 0.000021304 0.000031171 -0.000002493 -0.000028171 0.000002682 -0.000007905 0.000007458 -0.000018663 -0.000002017 0.000012498 0.000000761 0.000007487 -0.000014499 -0.000003704 -0.000002756 0.000002803 -0.000004949 0.000006077 0.000004352 0.000003737 -0.000002145 -0.000002943 0.000005023 -0.000011726 -0.000003325 -0.000001544 0.000005464 -0.000001243 -0.000009653 0.000000608 0.000001340 0.000002972 0.000006649 -0.000001381 0.000007840 0.000001578 -0.000005479 -0.000001481 -0.000005529 -0.000003938 -0.000003716 -0.000003017 -0.000003426 -0.000007617 -0.000005795 0.000012889 0.000006674 -0.000001887 -0.000009403 -0.000008316 0.000002668 -0.000003938 -0.000006279 0.000002068 -0.000010209 -0.000004873 -0.000012764 -0.000004869 0.000003623 -0.000006696 0.000001401 0.000014889 -0.000011552 0.000005404 -0.000013034 -0.000000299 0.000003355 0.000003066 -0.000000047 0.000004149 -0.000001985 0.000002106 0.000011085 -0.000001050 -0.000002149 -0.000008925 0.000010717 0.000004806 -0.000000159 0.000008314 -0.000001555 0.000005177 0.000002652 -0.000000339 0.000003190 0.000008063 -0.000014634 0.000000382 -0.000005444 0.000005400 -0.000009267 0.000002672 -0.000005672 0.000006436 -0.000005818 0.000001215 -0.000004324 0.000002987 0.000003870 -0.000000597 0.000002071 -0.000001570 0.000002307 0.000001445 0.000003448 0.000000505 0.000002724 0.000003527 262.19809999999984 AuxInfo=1/0/N:16,15,14,12,21,19,20,17,18,5,6,7,8,10,13,4,9,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,18.3,20.1/rA:48OO1NCCCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;;s9;s1s2s9;s10;s9;s3;s10;s12;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000110942 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:16,15,14,12,21,19,20,17,18,5,6,7,8,10,13,4,9,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,18.3,20.1/rA:48OO1NCCCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;;s9;s1s2s9;s10;s9;s3;s10;s12;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5222.inp" -scrdir="/scratch/" chk=000110942-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 000110942 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 16 16 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000289 0.000062 0.086019 0.025051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819519e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.3938982475 264 612 264 79 79 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 0 262.19809999999984 AuxInfo=1/0/N:16,15,14,12,21,19,20,17,18,5,6,7,8,10,13,4,9,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,18.3,20.1/rA:48OO1NCCCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;;s9;s1s2s9;s10;s9;s3;s10;s12;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330733 0.000000 4.258237 5.466182 0.000000 1.502351 2.777196 2.916506 0.000000 2.432921 4.188987 2.493808 1.532156 0.000000 2.491092 3.330666 2.493951 1.537137 2.531710 0.000000 3.809442 5.172108 1.482516 2.514136 1.544088 2.931044 0.000000 3.845904 4.527844 1.482848 2.517270 2.931256 1.544327 2.451727 0.000000 2.396106 2.496160 6.602366 3.802824 4.783886 4.495359 6.192478 5.979684 0.000000 3.381866 3.203671 7.201792 4.658150 5.777062 4.867577 7.092144 6.397365 1.589388 0.000000 1.398206 1.256021 5.334494 2.475612 3.694747 3.227762 4.951468 4.624733 1.526519 2.542314 0.000000 4.332203 3.246672 7.883463 5.368480 6.698328 5.422394 7.868420 6.851132 2.630375 1.551749 3.179828 0.000000 3.561101 3.124749 7.763715 4.863421 5.764600 5.764902 7.164840 7.165247 1.532184 2.619957 2.553637 3.147810 0.000000 5.713935 6.753841 1.475757 4.320811 3.818655 3.819400 2.454755 2.455806 8.053809 8.629701 6.742264 9.233276 9.184197 0.000000 4.515860 4.678604 8.376914 5.909544 6.824368 6.162596 8.227423 7.705297 2.560768 1.546762 3.878234 2.570981 3.172012 9.826085 0.000000 5.435515 4.462699 8.530350 6.338846 7.688242 6.047144 8.753097 7.402077 4.000853 2.586008 4.457365 1.545518 4.651697 9.810370 3.174231 0.000000 4.452907 4.476467 8.666034 5.829816 6.470426 6.837635 7.946964 8.239524 2.539592 3.505279 3.742268 4.238368 1.419766 10.102115 3.458191 5.627729 0.000000 4.296986 3.060393 8.235791 5.338834 6.388265 6.211228 7.638696 7.496091 2.594025 3.433791 3.066650 3.323305 1.420230 9.579981 4.191007 4.827073 2.439917 0.000000 5.709505 5.463392 9.856043 6.999174 7.608428 8.082253 9.042187 9.432069 3.852599 4.738899 4.926500 5.196992 2.466510 11.260775 4.600373 6.566716 1.412937 2.825914 0.000000 5.583793 4.373316 9.475442 6.590668 7.533437 7.555582 8.767266 8.785802 3.884248 4.684200 4.429784 4.480530 2.459789 10.790311 5.173145 5.894880 2.813873 1.412749 2.440955 0.000000 6.193582 5.426611 10.228208 7.335438 8.089597 8.402193 9.420057 9.681541 4.384401 5.229679 5.210229 5.302101 2.853133 11.581844 5.350788 6.686929 2.448003 2.455100 1.413551 1.414046 0.000000 2.118546 2.428581 3.379566 1.107559 2.194594 2.178742 2.839696 2.827919 4.048268 5.010436 2.575623 5.472864 4.844672 4.604313 6.365937 6.536372 5.907171 5.032644 6.933082 6.198999 7.065056 0.000000 2.701876 4.376765 3.448282 2.178372 1.105305 3.492924 2.186373 3.925956 4.803189 6.026670 3.839596 6.979804 5.534054 4.631358 6.994615 8.125169 6.090054 6.140592 7.107918 7.145420 7.589979 2.503299 0.000000 2.620666 4.732802 2.764394 2.163381 1.105072 2.801074 2.175681 3.339272 4.851646 5.703929 4.011279 6.801469 5.971079 4.096621 6.575045 7.691828 6.550607 6.796115 7.774246 7.977615 8.421869 3.094794 1.791384 0.000000 2.677308 3.968420 2.760936 2.166402 2.798201 1.105554 3.335455 2.174384 4.559869 4.749717 3.572746 5.506169 5.973505 4.093959 5.863671 5.993086 6.927086 6.626708 8.255316 8.001447 8.734385 3.083115 3.812851 2.613357 0.000000 2.791396 2.844323 3.446350 2.181990 3.491025 1.104732 3.922753 2.183705 4.300906 4.446051 3.033997 4.717193 5.534993 4.629898 5.852217 5.238980 6.743066 5.820456 7.953584 7.184262 8.150322 2.474808 4.334158 3.815285 1.797723 0.000000 4.603051 6.165251 2.112049 3.473832 2.179178 3.925690 1.105557 3.398223 6.962904 7.913568 5.834288 8.799894 7.903362 2.642044 8.940014 9.698563 8.548838 8.459959 9.621304 9.537217 10.081671 3.850781 2.531925 2.485938 4.143311 4.964745 0.000000 4.182018 5.105716 2.161003 2.809413 2.190115 3.369065 1.123772 2.758516 6.463394 7.453514 5.113185 8.072174 7.270295 2.774121 8.686103 9.029677 8.115984 7.547999 9.101801 8.593464 9.324173 2.678356 2.493402 3.101188 4.045832 4.172015 1.793468 0.000000 4.216054 4.411377 2.161415 2.811424 3.368630 2.189401 2.758528 1.123372 6.247103 6.755978 4.778096 7.023765 7.269609 2.775862 8.163686 7.646753 8.417300 7.394433 9.509354 8.612409 9.601783 2.664275 4.176067 4.048249 3.099807 2.487505 3.757657 2.588800 0.000000 4.654820 5.222379 2.112714 3.477719 3.926074 2.179449 3.398409 1.105587 6.635616 6.820794 5.353775 7.191168 7.903886 2.643995 8.101373 7.521050 9.011993 8.237759 10.244056 9.566310 10.498450 3.835783 4.967596 4.147873 2.485550 2.530925 4.211833 3.757585 1.793240 0.000000 2.323679 3.307907 6.473341 3.825741 4.492750 4.602842 5.993245 6.073849 1.105030 2.167999 2.114268 3.533032 2.148409 7.946476 2.653303 4.745943 2.593722 3.447320 3.998247 4.594141 4.821761 4.291411 4.459477 4.358373 4.477106 4.649816 6.628053 6.407404 6.485946 6.752889 0.000000 3.108003 3.313157 6.487007 4.226237 5.330747 4.154800 6.557606 5.674779 2.171738 1.112288 2.621607 2.166375 3.523660 7.891022 2.163635 2.732404 4.415210 4.345803 5.725207 5.669959 6.259893 4.750587 5.765120 5.152393 3.878810 3.763457 7.376894 7.025786 6.159965 5.988872 2.478523 0.000000 4.001638 2.440174 7.295568 4.807927 6.240484 4.846257 7.287942 6.176321 2.756741 2.179837 2.761932 1.106060 3.280972 8.588494 3.511416 2.172457 4.584042 3.159638 5.509986 4.393879 5.436169 4.745347 6.543982 6.500717 5.130537 4.044591 8.279687 7.375788 6.211682 6.545195 3.779066 2.560995 0.000000 4.991815 3.764579 8.763387 6.105625 7.393891 6.342910 8.619342 7.766260 2.952734 2.181697 3.735411 1.107290 2.907589 10.126099 2.763908 2.182817 3.850687 2.857961 4.565903 3.765238 4.533666 6.105952 7.537606 7.543721 6.483305 5.666424 9.532952 8.754731 7.865625 8.176918 3.878132 3.080598 1.775837 0.000000 6.104208 6.837951 2.177696 4.625506 4.246240 4.248712 2.794343 2.797794 8.407502 9.056431 7.001683 9.530177 9.422875 1.120132 10.342527 10.162037 10.397359 9.664686 11.476915 10.812760 11.673019 4.641961 4.923329 4.761311 4.760708 4.923211 3.065506 2.645409 2.650302 3.071072 8.406440 8.397347 8.783843 10.374076 0.000000 6.232291 7.515714 2.120823 4.915318 4.087219 4.607694 2.689723 3.408352 8.615805 9.271516 7.379095 10.000734 9.727917 1.104765 10.378238 10.625445 10.533266 10.210588 11.683330 11.388681 12.084410 5.272412 4.773875 4.228457 4.745552 5.524275 2.398463 3.121330 3.791426 3.644547 8.385758 8.539705 9.412946 10.875000 1.799590 0.000000 6.248896 7.205489 2.120975 4.916237 4.607841 4.087545 3.407718 2.689058 8.505889 8.896163 7.222782 9.439455 9.728104 1.104711 10.083005 9.848841 10.696114 10.132641 11.905888 11.398293 12.233629 5.266632 5.526225 4.750687 4.227048 4.772242 3.644046 3.788826 3.119885 2.398720 8.428722 8.066659 8.814140 10.396014 1.799642 1.787269 0.000000 5.321456 5.388854 8.919816 6.624955 7.589413 6.655257 8.926462 8.173112 3.534138 2.196729 4.700525 2.810155 4.189743 10.334167 1.104115 2.831277 4.506063 5.065790 5.558855 6.021749 6.240940 7.118928 7.868255 7.285023 6.273666 6.258860 9.658497 9.426268 8.673690 8.435414 3.669544 2.515015 3.851125 3.071663 10.887650 10.921164 10.483787 0.000000 5.093210 5.017930 9.157777 6.530032 7.438134 6.950287 8.881566 8.490506 2.843041 2.198503 4.298754 2.855122 2.875788 10.617980 1.105265 3.619899 2.895246 3.794163 3.808729 4.529301 4.541286 6.860703 7.469969 7.272112 6.757737 6.619570 9.589538 9.255604 8.858466 8.960331 3.032199 3.094677 3.803947 2.597586 11.072126 11.164879 10.941770 1.787681 0.000000 4.396873 5.090028 8.165827 5.824918 6.517248 6.149930 7.963304 7.675457 2.779154 2.205058 4.082468 3.536716 3.515377 9.623362 1.106280 4.145866 3.533815 4.755585 4.759304 5.724302 5.733245 6.419856 6.656250 6.123215 5.719358 6.031970 8.565545 8.524149 8.239501 8.101553 2.405825 2.507069 4.360598 3.801658 10.221128 10.071647 9.908896 1.782811 1.790177 0.000000 6.073741 5.348892 9.309999 7.109413 8.368456 6.858260 9.513302 8.260616 4.426810 2.900176 5.162869 2.213238 4.995022 10.622149 2.909212 1.105292 5.738421 5.319647 6.632399 6.274280 6.874768 7.395652 8.773947 8.262880 6.675509 6.135574 10.405848 9.863427 8.588302 8.368476 5.022043 3.123773 3.108356 2.543135 11.042879 11.386561 10.650865 2.250444 3.288005 3.876552 0.000000 5.221160 4.489977 7.880580 5.970861 7.299214 5.442385 8.262393 6.734875 4.240818 2.832511 4.457619 2.200736 5.186144 9.110274 3.558499 1.107120 6.212508 5.478857 7.286411 6.671562 7.491267 6.274421 7.869445 7.241464 5.294476 4.630851 9.202313 8.610182 7.066239 6.732556 4.872171 2.519830 2.554966 3.109678 9.516496 9.935393 9.056801 3.167182 4.257837 4.343264 1.787252 0.000000 6.197904 4.873456 9.124128 6.977754 8.403947 6.641097 9.381272 7.894726 4.804975 3.540785 5.118473 2.194681 5.270270 10.338589 4.175339 1.105460 6.307653 5.163037 7.103470 6.109924 7.019517 7.036685 8.840087 8.507801 6.710320 5.722955 10.376093 9.559097 8.015174 7.971409 5.660325 3.744472 2.486834 2.540041 10.600373 11.216730 10.348788 3.832077 4.457409 5.194424 1.781680 1.785647 0.000000 4.437328 4.970229 8.581050 5.880106 6.348550 6.857792 7.876356 8.279692 2.720191 3.589435 4.014763 4.639341 2.178614 10.034622 3.249849 5.907231 1.097176 3.435051 2.174880 3.910987 3.439185 6.146625 5.988422 6.251309 6.785879 6.884772 8.385686 8.183767 8.592775 9.028450 2.329700 4.350585 5.103825 4.411566 10.435729 10.385759 10.612648 4.299634 2.831993 2.990015 5.904149 6.380971 6.721744 0.000000 4.149309 2.385539 7.784718 4.975296 6.190936 5.695907 7.305604 6.904691 2.809061 3.469124 2.812173 3.044015 2.176595 9.071691 4.537114 4.482300 3.432069 1.094144 3.919876 2.178147 3.445244 4.548125 6.070208 6.694860 6.226747 5.172562 8.215336 7.142561 6.707218 7.596198 3.819145 4.228322 2.542087 2.769453 9.089899 9.788789 9.573420 5.300612 4.332458 5.195794 5.169734 5.053890 4.682229 4.339864 0.000000 6.502934 6.484186 10.613587 7.818258 8.287065 8.937537 9.746056 10.287820 4.715925 5.554548 5.854423 6.122613 3.454899 12.021138 5.179003 7.422872 2.176607 3.921899 1.096025 3.437429 2.180949 7.816219 7.724119 8.373623 9.040083 8.880310 10.239009 9.850509 10.414928 11.112170 4.670033 6.511961 6.522781 5.483716 12.276193 12.373454 12.689298 6.099146 4.339457 5.187259 7.373473 8.143142 7.999953 2.499290 5.015820 0.000000 6.308610 4.793964 9.980616 7.161344 8.167032 8.079035 9.290950 9.216212 4.764665 5.474279 5.102011 5.017009 3.448226 11.229808 6.067918 6.342691 3.909942 2.173160 3.435780 1.096108 2.178830 6.630794 7.787959 8.710514 8.627607 7.627439 10.100745 9.003611 8.921171 9.982242 5.563664 6.428573 4.784862 4.267851 11.154144 11.877395 11.833722 6.839543 5.435942 6.704737 6.795235 7.146807 6.376493 5.007033 2.501699 4.346207 0.000000 7.248920 6.428538 11.223232 8.349208 9.062707 9.448017 10.364247 10.692379 5.480231 6.288764 6.276222 6.279428 3.949035 12.552781 6.332504 7.609683 3.442787 3.448326 2.182053 2.183234 1.095904 8.024093 8.502390 9.423362 9.808561 9.191920 11.000123 10.214746 10.564811 11.526863 5.893884 7.334770 6.410169 5.434103 12.601448 13.041709 13.232763 7.176796 5.450317 6.714806 7.756651 8.465898 7.864893 4.345600 4.350685 2.516932 2.514545 0.000000 C18H27NO2 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 0 262.19809999999984 AuxInfo=1/0/N:16,15,14,12,21,19,20,17,18,5,6,7,8,10,13,4,9,11,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,18.3,20.1/rA:48OO1NCCCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;;s9;s1s2s9;s10;s9;s3;s10;s12;s13;s13;s17;s18;s19s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5194534 0.1383407 0.1226337 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= 16290 NPrTT= 81525 LenC2= 13937 LenP2D= 43131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.658141883869 -905.684100884903 -0.025959001034 -905.924554885636 -0.240454000733 -904.982643371825 0.941911513810 -906.010675315938 -1.028031944112 -906.100082423840 -0.089407107902 -906.102810348608 -0.002727924768 -906.103008712465 -0.000198363857 -906.103055019209 -0.000046306744 -906.103060296398 -0.000005277189 -906.103083273502 -0.000022977104 -906.103083654684 -0.000000381182 -906.103083658537 -0.000000003854 -906.103083906978 -0.000000248440 -906.103083961950 -0.000000054973 -906.103083962874 -0.000000000924 -906.103083963016 -0.000000000142 -906.103083963044 -0.000000000028 -906.103083963 18 9.013959460355e+02 -5.491405000280e+03 1.992512072034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353716. IVT= 231346 IEndB= 231346 NGot= 939524096 MDV= 327475061 LenX= 327475061 LenY= 327404924 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= 34980 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= 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621136378. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 2.83D+02 6.49D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 9.43D+01 2.30D+00. 144 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.75D-01 4.23D-02. 144 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 7.86D-05 5.16D-04. 68 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 8.45D-09 1.11D-05. 3 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 8.52D-13 7.66D-08. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 5.15D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 649 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.220 22.492 186.643 2.401 -3.249 182.293 347.292 52.600 290.973 11.068 -8.963 376.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4716S Wed Aug 9 19:25:26 2017 -18.79954 -18.75669 -13.98989 -10.02321 -9.95515 -9.92245 -9.92193 -9.91831 -9.91373 -9.91149 -9.90924 -9.90252 -9.90150 -9.90124 -9.90043 -9.89635 -9.89523 -9.89480 -9.88037 -9.87973 -9.87686 -1.00094 -0.92447 -0.84358 -0.77705 -0.74314 -0.72747 -0.68959 -0.68579 -0.66860 -0.65309 -0.64015 -0.61892 -0.57282 -0.56911 -0.56015 -0.54046 -0.53124 -0.50746 -0.49956 -0.49133 -0.45346 -0.43903 -0.43808 -0.41814 -0.41640 -0.41027 -0.40351 -0.39861 -0.39424 -0.39106 -0.38133 -0.37603 -0.36878 -0.36749 -0.35887 -0.35492 -0.34961 -0.34475 -0.33199 -0.32718 -0.32517 -0.31693 -0.31562 -0.31091 -0.30820 -0.30508 -0.29470 -0.29269 -0.29085 -0.28189 -0.27817 -0.27713 -0.26976 -0.24772 -0.22302 -0.21988 -0.21207 -0.16488 -0.04757 -0.03267 -0.02928 0.04870 0.07860 0.08703 0.08990 0.09846 0.10176 0.10558 0.10708 0.10896 0.11099 0.12019 0.12298 0.12985 0.13109 0.13563 0.13819 0.14145 0.14319 0.14743 0.15244 0.15531 0.15751 0.16023 0.16591 0.17078 0.17676 0.17966 0.18372 0.18738 0.18883 0.19842 0.20022 0.20260 0.20431 0.20633 0.21037 0.21627 0.22577 0.22584 0.23261 0.23520 0.24011 0.24129 0.25148 0.25625 0.26062 0.27153 0.27746 0.28148 0.28457 0.28892 0.29604 0.29782 0.30289 0.31507 0.32532 0.32783 0.33010 0.33824 0.34101 0.34119 0.34820 0.35730 0.36205 0.36633 0.37137 0.37356 0.37950 0.38441 0.39318 0.39807 0.40608 0.41266 0.41381 0.41593 0.42577 0.43460 0.44132 0.44578 0.45374 0.46056 0.46355 0.47498 0.48382 0.49059 0.50074 0.50800 0.51293 0.51738 0.54220 0.54686 0.56296 0.57552 0.58568 0.59197 0.60838 0.62091 0.62605 0.63759 0.64659 0.65563 0.68825 0.69948 0.71947 0.73634 0.75861 0.79475 0.80392 0.81946 0.84109 0.84838 0.86611 0.87515 0.88568 0.90916 0.91903 0.92095 0.93375 0.93519 0.93911 0.94849 0.95610 0.97015 0.98851 1.01271 1.02262 1.03790 1.04412 1.04884 1.05397 1.06286 1.06771 1.08153 1.09799 1.10608 1.11441 1.12418 1.13822 1.14440 1.14657 1.15796 1.16183 1.17205 1.18866 1.20237 1.20895 1.22566 1.24328 1.24866 1.26881 1.29755 1.35763 1.36361 1.39225 1.41623 1.48362 1.50010 1.51695 1.55606 1.74949 1.80560 22.32503 22.45981 22.47459 22.53975 22.56034 22.56493 22.56952 22.58550 22.60532 22.62253 22.64892 22.65908 22.67609 22.68009 22.69266 22.70098 22.71661 22.78864 31.53521 41.53805 41.57552 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 O O 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 H H H -0.277824 -0.252643 -0.053247 0.036413 -0.436413 -0.420146 -0.393285 -0.398488 -0.366267 -0.009590 0.203174 -0.384269 0.445283 -0.617231 -0.745946 -0.721716 -0.433649 -0.365833 -0.234925 -0.251367 -0.244288 0.230587 0.209790 0.221552 0.216293 0.226537 0.220506 0.177317 0.180950 0.219383 0.240584 0.198552 0.241159 0.212771 0.187823 0.224668 0.225052 0.224657 0.237266 0.206980 0.213374 0.207102 0.219748 0.230339 0.273662 0.224016 0.224448 0.227142 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 O O N C C C C C C C C C C C C C C C C C C -0.277824 -0.252643 -0.053247 0.266999 -0.005071 0.022685 0.004538 0.001845 -0.125684 0.188962 0.203174 0.069661 0.445283 0.020312 -0.077043 -0.081492 -0.203310 -0.092171 -0.010909 -0.026919 -0.017146 0.00000 5.13787542e-01 -5.06123414e-02 2.65382720e-01 2.45220221e+02 2.24919625e+01 1.86642670e+02 2.40085892e+00 -3.24853361e+00 1.82293402e+02 -11.6935 -6.3559 -4.3971 -0.0005 -0.0001 0.0004 5.3150 22.4757 37.8285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2485 21.9946 37.8100 44.9516 56.8684 65.7479 72.1559 89.1620 111.1206 159.2534 177.4641 183.6360 198.8609 214.6304 224.0930 240.1902 245.3052 250.1077 274.7995 302.0984 314.4500 328.8372 345.6551 367.0119 400.4344 407.1694 429.9832 452.8026 462.9643 481.2276 523.0298 588.4846 615.6046 649.1591 695.7386 710.3160 727.3875 744.2787 755.1354 776.5683 791.5771 817.6568 836.5798 854.8929 858.1837 892.4888 909.5012 922.3611 931.5262 963.0664 964.1837 980.3889 981.0070 988.0035 990.5306 997.8374 1005.0690 1029.0714 1031.8095 1037.7789 1067.4316 1075.2818 1086.1296 1089.4610 1103.3251 1124.8083 1128.1191 1131.7262 1144.0404 1147.2775 1165.8635 1171.4854 1193.0995 1193.8339 1205.3836 1231.3482 1260.5137 1267.5321 1269.7263 1274.1778 1293.1163 1306.0924 1309.2964 1315.8943 1335.6214 1338.9136 1344.1755 1352.2320 1357.6763 1360.1311 1375.3547 1381.9559 1385.9006 1392.5312 1431.0045 1442.4499 1452.2063 1462.9605 1465.3028 1465.7722 1468.2593 1473.4094 1480.5543 1480.7743 1482.4931 1482.9367 1485.7133 1489.0829 1589.6327 1610.8953 1621.8143 2816.4279 2826.6461 2858.8979 2950.5187 2973.9181 2977.6424 2988.3266 3005.4400 3007.3767 3013.5229 3018.9759 3029.6756 3029.8200 3035.2031 3041.5579 3067.8485 3069.7269 3073.2289 3076.1113 3077.1180 3079.3228 3082.0799 3114.9086 3125.3231 3138.6190 3155.4335 3166.8835 4.2829 3.2518 3.5285 3.4388 3.8323 2.4843 3.1591 3.5160 4.2543 3.3808 3.7803 4.8795 1.0365 1.3775 3.3674 1.3913 1.4378 3.1260 3.2452 2.9432 3.1874 4.8308 2.0060 2.8394 2.9020 2.8767 3.2312 2.2937 3.5970 3.0735 3.6077 2.8109 6.3300 3.9392 5.6227 1.7440 5.0083 3.3169 2.5601 1.4944 2.0768 1.4592 2.2858 2.5380 1.2509 3.9876 1.9437 1.8193 1.8278 1.3409 2.2807 1.3827 1.4325 1.9948 5.4109 1.3520 2.6444 2.2672 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