Gaussian 09 GINC-KIMIK2071 CBGUSER 000296771 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:10,11,12,21,22,17,19,18,20,13,15,14,16,4,5,8,9,3,7,6,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s3;s2;s6;s6;s7;s7;s7;s8;s9;s8;s9;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30788.inp" -scrdir="/scratch/" chk=000296771.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 6 37 4 5 7 4 5 6 23 24 25 26 27 8 9 10 11 12 13 15 14 16 28 29 30 31 32 33 34 35 36 17 38 18 39 19 40 20 41 21 42 22 43 21 44 22 45 46 47 1.4453 0.9858 1.5126 1.5135 1.4971 1.5536 1.5539 1.542 1.105 1.1022 1.0991 1.0982 1.1045 1.5255 1.5269 1.5445 1.5413 1.5415 1.4024 1.4013 1.4031 1.4008 1.0938 1.0945 1.0941 1.0977 1.094 1.0936 1.0976 1.0937 1.0937 1.3973 1.0887 1.3965 1.0935 1.3977 1.0934 1.3987 1.088 1.3988 1.0883 1.3989 1.0886 1.3981 1.0884 1.3979 1.0883 1.0879 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 4 4 4 5 5 6 2 2 2 3 3 24 2 2 2 3 3 26 1 1 1 3 3 8 2 2 2 10 10 11 6 6 13 6 6 14 7 7 7 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 17 9 9 18 8 8 19 9 9 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 5 7 7 5 6 23 6 23 23 3 24 25 24 25 25 3 26 27 26 27 27 3 8 9 8 9 9 10 11 12 11 12 12 13 15 15 14 16 16 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 38 38 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 21 44 44 22 45 45 19 46 46 20 47 47 110.6534 90.7727 118.1844 118.2039 87.7698 116.0538 113.5278 115.0267 113.2627 109.8231 90.4819 110.6574 116.5903 115.9273 114.3201 108.2338 90.4402 116.7481 110.4712 114.4594 115.2043 108.7408 110.1549 104.9616 107.2592 110.1229 112.9909 111.0057 113.8934 106.8667 106.9435 109.5368 109.5206 109.9964 120.238 120.0356 119.7216 118.3754 122.0788 119.5373 111.8365 110.958 111.7771 107.2231 107.6042 107.196 110.7941 112.0714 111.2263 107.118 107.7073 107.7136 110.781 111.189 112.1024 107.6688 107.1901 107.7006 119.9975 120.3467 119.6512 120.2772 119.1178 120.6049 120.0942 119.4114 120.4915 120.0712 120.631 119.2977 120.2131 119.8206 119.9658 120.0629 119.8862 120.0506 120.1432 119.8012 120.0555 120.2443 119.7976 119.958 119.8293 120.0597 120.1107 119.8061 120.0787 120.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 37 37 37 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 1 1 3 3 9 9 1 1 3 3 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 8 8 38 38 9 9 39 39 8 8 40 40 9 9 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 8 9 3 24 25 3 24 25 3 26 27 3 26 27 10 11 12 10 11 12 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 1 8 9 1 8 9 1 8 9 13 15 13 15 13 15 14 16 14 16 14 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 38 17 38 19 40 19 40 18 39 18 39 20 41 20 41 21 42 21 42 22 43 22 43 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 17 46 17 46 18 47 18 47 -39.3323 -157.8493 84.0151 -5.6073 -123.6715 112.0883 -128.5268 113.409 -10.8312 5.6064 -112.2689 122.8281 128.5097 10.6345 -114.2686 53.8264 174.9249 -67.3057 -53.9152 67.1833 -175.0472 5.4648 118.8158 -114.206 -111.4207 1.9303 128.9085 119.9293 -126.7197 0.2585 -5.4616 114.403 -118.4262 112.3724 -127.763 -0.5922 -120.1766 -0.312 126.8587 64.4701 179.7711 -55.467 -35.9258 79.3752 -155.8629 -165.0959 -49.7949 74.967 -166.8564 13.9481 74.605 -104.5905 -51.2885 129.516 28.7605 -152.3022 150.3453 -30.7174 -85.3744 93.5629 -60.6735 179.6528 60.0532 179.7277 60.054 -59.5456 59.0119 -60.6617 179.7386 52.4713 -67.1145 172.2415 176.298 56.7122 -63.9318 -63.2755 177.1386 56.4946 -52.7796 -172.468 66.9094 -176.645 63.6666 -56.956 62.9188 -56.7696 -177.3922 -178.8423 1.934 0.3557 -178.8679 178.9515 -1.6625 -0.2481 179.1378 179.3292 -0.7512 0.3641 -179.7163 -179.223 0.8611 -0.2977 179.7864 -0.1544 -179.898 179.0746 -0.6689 -0.2066 179.9743 179.8751 0.0559 -0.0615 179.8199 -179.4408 0.4407 0.0746 -179.9743 179.9917 -0.0572 -0.1557 -179.934 179.5875 -0.1908 -0.0189 -179.9134 179.7999 -0.0946 0.2638 -179.9581 -179.6173 0.1608 0.0849 179.9793 -179.8662 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 14833 LenP2D= 46744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.22D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00230 0.00236 0.00247 0.00389 0.00437 0.00535 0.00841 0.01415 0.01458 0.01700 0.01977 0.02060 0.02081 0.02091 0.02101 0.02103 0.02106 0.02108 0.02111 0.02112 0.02112 0.02114 0.02117 0.02119 0.02121 0.02131 0.02257 0.03331 0.04073 0.04406 0.04559 0.04671 0.04774 0.04980 0.05160 0.05295 0.05453 0.05463 0.05504 0.05526 0.05547 0.05812 0.06270 0.06364 0.07165 0.07385 0.07518 0.08195 0.08828 0.10723 0.11666 0.12233 0.14711 0.15374 0.15501 0.15599 0.15979 0.15988 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16017 0.16024 0.16041 0.16077 0.18009 0.20139 0.21953 0.21999 0.22023 0.22031 0.22267 0.23534 0.23578 0.24052 0.25126 0.26168 0.27091 0.27885 0.28058 0.28382 0.28556 0.28941 0.29467 0.30759 0.31596 0.32996 0.33260 0.33353 0.33470 0.33651 0.33867 0.33927 0.33962 0.34165 0.34332 0.34366 0.34379 0.34391 0.34394 0.34404 0.34486 0.34593 0.34960 0.34987 0.35002 0.35012 0.35017 0.35034 0.35055 0.35382 0.37528 0.41682 0.41695 0.41862 0.41942 0.44571 0.45315 0.45542 0.45635 0.45699 0.45935 0.46098 0.46708 0.47114 0.54357 RFO step: Lambda=-2.76934682D-08. 1 2 0.00080504 0.00000042 0.00000025 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.78068 1.94290 2.87271 2.87273 2.83306 2.96129 2.95814 2.95488 2.07600 2.08305 2.09682 2.09605 2.08260 2.93061 2.92452 2.93986 2.92505 2.92468 2.68103 2.67442 2.67968 2.67955 2.08924 2.08799 2.08924 2.08701 2.08957 2.08765 2.08681 2.08768 2.08945 2.66839 2.07198 2.66655 2.06694 2.67193 2.06700 2.67284 2.07161 2.67391 2.07155 2.67431 2.07163 2.67061 2.07188 2.66909 2.07166 2.07125 2.07113 1.86495 1.56895 2.14059 2.13856 1.51110 1.95920 2.03806 1.95509 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2.08304 2.09689 2.09607 2.08259 2.93059 2.92463 2.93988 2.92503 2.92464 2.68102 2.67444 2.67962 2.67964 2.08926 2.08800 2.08927 2.08705 2.08958 2.08767 2.08684 2.08770 2.08947 2.66838 2.07197 2.66659 2.06694 2.67191 2.06701 2.67279 2.07161 2.67390 2.07155 2.67427 2.07163 2.67063 2.07188 2.66914 2.07166 2.07126 2.07114 1.86497 1.56904 2.14055 2.13858 1.51106 1.95931 2.03812 1.95515 2.01687 1.94643 1.51908 2.00233 1.98486 2.04870 1.95806 1.92324 1.52008 1.98362 2.00526 1.95335 2.04901 1.92457 1.89348 1.89616 1.89049 1.90827 1.94956 1.92481 1.96971 1.86752 1.86835 1.91665 1.91621 1.92437 2.11313 2.09575 2.07422 2.06650 2.14713 2.06927 1.94846 1.91717 1.94962 1.87639 1.89284 1.87647 1.92733 1.94128 1.92659 1.88860 1.89628 1.88234 1.92720 1.92686 1.94056 1.89621 1.88906 1.88257 2.10579 2.09693 2.08022 2.10788 2.06273 2.11236 2.10432 2.05779 2.12100 2.10773 2.10550 2.06986 2.09815 2.09026 2.09474 2.10008 2.08981 2.09329 2.10026 2.08937 2.09355 2.09866 2.08908 2.09545 2.08354 2.09852 2.10109 2.08270 2.10072 2.09975 -0.07918 -2.15206 2.04011 -0.40520 -2.48028 1.56658 -2.66728 1.54083 -0.69550 0.40563 -1.56126 2.48214 2.66923 0.70234 -1.53745 0.99307 3.10321 -1.11708 -0.99595 1.11419 -3.10611 0.39357 2.42538 -1.60405 -1.56854 0.46327 2.71703 2.43553 -1.81584 0.43792 -0.39353 1.60257 -2.42931 1.57265 -2.71444 -0.46313 -2.45549 -0.45939 1.79192 0.87680 2.94203 -1.20577 -0.79011 1.27511 -2.87268 -3.08143 -1.01620 1.11918 -3.08026 0.07622 1.13938 -1.98733 -1.01077 2.14572 0.52963 -2.63750 2.61397 -0.55316 -1.54333 1.57273 -1.05888 -3.13866 1.06392 -3.14080 1.06261 -1.01800 1.02379 -1.05599 -3.13660 1.00006 -1.09709 3.09728 -3.13963 1.04640 -1.04241 -1.02593 -3.12308 1.07129 -0.99553 -3.09274 1.10164 -3.13929 1.04669 -1.04211 1.02994 -1.06727 3.12711 -3.11324 0.05216 0.01364 -3.10415 3.11754 -0.03763 -0.00950 3.11852 3.10992 -0.05353 -0.00729 3.11244 -3.11363 0.04296 0.00239 -3.12420 -0.00709 -3.13959 3.11093 -0.02157 0.00482 -3.14010 -3.11429 0.02398 -0.00121 3.13686 -3.12873 0.00934 0.00503 -3.13488 3.13192 -0.00799 -0.00378 -3.13679 3.12870 -0.00431 0.00268 3.13935 -3.13558 0.00109 0.00790 3.14090 -3.13016 0.00284 -0.00755 3.13896 3.13236 -0.00432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.004007 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.532583e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 6 37 4 5 7 4 5 6 23 24 25 26 27 8 9 10 11 12 13 15 14 16 28 29 30 31 32 33 34 35 36 17 38 18 39 19 40 20 41 21 42 22 43 21 44 22 45 46 47 1.4715 1.0281 1.5202 1.5202 1.4992 1.567 1.5654 1.5637 1.0986 1.1023 1.1096 1.1092 1.1021 1.5508 1.5476 1.5557 1.5479 1.5477 1.4187 1.4152 1.418 1.418 1.1056 1.1049 1.1056 1.1044 1.1058 1.1047 1.1043 1.1048 1.1057 1.412 1.0964 1.4111 1.0938 1.4139 1.0938 1.4144 1.0962 1.415 1.0962 1.4152 1.0963 1.4132 1.0964 1.4124 1.0963 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 4 4 4 5 5 6 2 2 2 3 3 24 2 2 2 3 3 26 1 1 1 3 3 8 2 2 2 10 10 11 6 6 13 6 6 14 7 7 7 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 17 9 9 18 8 8 19 9 9 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 5 7 7 5 6 23 6 23 23 3 24 25 24 25 25 3 26 27 26 27 27 3 8 9 8 9 9 10 11 12 11 12 12 13 15 15 14 16 16 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 38 38 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 21 44 44 22 45 45 19 46 46 20 47 47 106.854 89.8943 122.6466 122.5304 86.5797 112.2541 116.7724 112.0187 115.5568 111.5314 87.0384 114.7184 113.7227 117.3774 112.1975 110.1954 87.0978 113.653 114.8868 111.927 117.398 110.2674 108.4891 108.649 108.3116 109.3367 111.7091 110.2733 112.8566 106.9979 107.0468 109.8147 109.795 110.2592 121.0686 120.0815 118.8446 118.3975 123.0269 118.5601 111.6383 109.8455 111.7011 107.5084 108.4541 107.5168 110.4265 111.2233 110.384 108.2122 108.6532 107.8503 110.4185 110.4015 111.1825 108.6481 108.2369 107.8633 120.6529 120.1426 119.1906 120.7732 118.188 121.0267 120.5678 117.9004 121.5271 120.7646 120.6366 118.5934 120.2143 119.7635 120.0201 120.3255 119.7364 119.9378 120.3369 119.7118 119.951 120.2449 119.6934 120.0616 119.3786 120.2355 120.3841 119.3296 120.3632 120.3067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 37 37 37 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 1 1 3 3 9 9 1 1 3 3 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 8 8 38 38 9 9 39 39 8 8 40 40 9 9 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 8 9 3 24 25 3 24 25 3 26 27 3 26 27 10 11 12 10 11 12 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 1 8 9 1 8 9 1 8 9 13 15 13 15 13 15 14 16 14 16 14 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 38 17 38 19 40 19 40 18 39 18 39 20 41 20 41 21 42 21 42 22 43 22 43 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 17 46 17 46 18 47 18 -4.5317 -123.3046 116.9006 -23.2122 -142.0999 89.7726 -152.8151 88.2972 -39.8303 23.237 -89.4683 142.2106 152.9295 40.2242 -88.0969 56.915 177.8138 -63.9923 -57.0409 63.858 -177.9482 22.5469 138.9536 -91.9084 -89.8703 26.5364 155.6743 139.5418 -104.0515 25.0865 -22.5455 91.8246 -139.1819 90.1026 -155.5273 -26.5338 -140.6844 -26.3143 102.6792 50.2403 168.5782 -69.0808 -45.2656 73.0723 -164.5867 -176.5512 -58.2132 64.1277 -176.4823 4.3673 65.2796 -113.8709 -57.9173 122.9323 30.4157 -151.0415 149.8417 -31.6155 -88.3556 90.1872 -60.6977 -179.8587 60.9299 -179.9785 60.8605 -58.351 58.6316 -60.5294 -179.7409 57.3048 -62.8541 177.4695 -179.8839 59.9572 -59.7193 -58.7728 -178.9318 61.3918 -57.0474 -177.2117 63.1106 -179.8775 59.9581 -59.7196 58.9997 -61.1647 179.1576 -178.3743 2.9943 0.7864 -177.8449 178.6222 -2.1537 -0.5471 178.677 178.1836 -3.0702 -0.4255 178.3208 -178.3961 2.461 0.1444 -178.9984 -0.4083 -179.8872 178.236 -1.2429 0.279 -179.9112 -178.4315 1.3784 -0.0709 179.7263 -179.2664 0.5308 0.2854 -179.6171 179.4454 -0.4571 -0.2186 -179.7291 179.2589 -0.2516 0.1552 179.8707 -179.6543 0.0612 0.4568 179.9666 -179.3399 0.1699 -0.4343 179.8501 179.4678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:10,11,12,21,22,17,19,18,20,13,15,14,16,4,5,8,9,3,7,6,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s3;s2;s6;s6;s7;s7;s7;s8;s9;s8;s9;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281123 0.000000 2.450050 2.177431 0.000000 3.093255 1.512595 1.553618 0.000000 2.829357 1.513478 1.553852 2.154136 0.000000 1.445340 3.281964 1.542031 2.626036 2.611436 0.000000 4.769107 1.497101 3.419649 2.582316 2.583339 4.713455 0.000000 2.356812 4.390894 2.514664 3.944157 3.272855 1.525483 5.731568 0.000000 2.393718 4.214192 2.558997 3.107460 3.922530 1.526876 5.589722 2.515615 0.000000 5.635363 2.549478 3.697376 3.098101 3.099747 5.203285 1.544486 6.034320 6.026735 0.000000 5.299388 2.440480 4.371195 3.865182 3.082568 5.512471 1.541302 6.327579 6.616014 2.520555 0.000000 5.470924 2.441838 4.373302 3.084557 3.867350 5.522479 1.541482 6.763365 6.089152 2.520451 2.525213 0.000000 3.673936 5.307840 3.203556 4.646290 4.171851 2.539372 6.522131 1.402372 3.010416 6.524337 7.241119 7.574295 0.000000 2.705395 5.159152 3.795033 4.183358 4.967707 2.517176 6.586309 3.283115 1.403062 7.219063 7.516715 6.936054 3.879251 0.000000 2.625573 4.922359 3.472217 4.852000 3.688122 2.535882 6.238824 1.401300 3.660637 6.693082 6.516542 7.358036 2.424637 4.094963 0.000000 3.674607 4.655104 2.963368 3.268615 4.499832 2.562265 5.822097 3.403798 1.400754 5.969157 7.057857 6.215106 3.397332 2.422495 4.730436 0.000000 4.766005 6.471449 4.455976 5.957482 5.184946 3.823983 7.624143 2.424579 4.339470 7.545982 8.189677 8.786215 1.397324 5.028083 2.795744 4.717250 0.000000 4.075573 6.264371 4.940178 5.126259 6.220674 3.811016 7.614830 4.521293 2.427836 8.187778 8.662939 7.779014 4.847282 1.396457 5.389551 2.797731 5.927976 0.000000 4.016054 6.161422 4.653982 6.120247 4.806981 3.822574 7.385475 2.425136 4.812781 7.694014 7.559781 8.602350 2.797421 5.195682 1.397677 5.750735 2.420102 6.377605 0.000000 4.774003 5.858018 4.335511 4.413322 5.855401 3.841009 6.966692 4.609480 2.425263 7.112982 8.270089 7.145887 4.470779 2.793328 5.886560 1.398694 5.666417 2.419726 6.836944 0.000000 4.905201 6.841226 5.057226 6.591990 5.454877 4.327731 8.009834 2.802382 5.090167 8.079343 8.333942 9.249164 2.424138 5.593738 2.422932 5.748320 1.398832 6.615787 1.398069 6.746578 0.000000 4.937102 6.566821 5.160275 5.223908 6.598135 4.330916 7.784381 5.069980 2.804664 8.143165 9.001995 7.875181 5.098073 2.421656 6.166410 2.424855 6.211485 1.398944 7.112513 1.397851 7.135664 0.000000 3.388027 2.978800 1.105006 2.237276 2.234224 2.180500 3.930826 2.677915 2.934990 3.764401 4.941194 4.945203 2.858845 4.304029 3.797533 2.925664 4.044626 5.320479 4.755047 4.284530 4.857300 5.314871 0.000000 2.929034 2.163148 2.264098 1.102239 2.962798 2.741584 3.269702 4.236953 2.829600 4.026359 4.487200 3.358813 5.033610 3.620024 5.123660 3.103656 6.395981 4.444449 6.467878 4.036165 7.013633 4.622212 3.056789 0.000000 4.129817 2.232516 2.242345 1.099064 2.911210 3.444768 2.740917 4.659498 3.677671 2.786533 4.218575 3.048510 5.102886 4.837953 5.699117 3.406602 6.404426 5.592605 6.889343 4.415509 7.194064 5.416737 2.447394 1.783529 0.000000 3.820296 2.234479 2.243593 2.913236 1.098232 3.426791 2.744450 3.756735 4.743598 2.793008 3.046719 4.222989 4.413944 5.885850 4.109859 5.157409 5.246449 7.122334 4.996039 6.535165 5.502590 7.402587 2.445048 3.877692 3.376768 0.000000 2.440354 2.163253 2.257418 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-886.0681 -84.0191 77.5307 -68.9093 67.9699 23.9954 7.9634 -1441.8818 -1163.2683 -654.7359 -49.0221 13.0572 -21.0380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:10,11,12,21,22,17,19,18,20,13,15,14,16,4,5,8,9,3,7,6,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s3;s2;s6;s6;s7;s7;s7;s8;s9;s8;s9;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673450 0.000000 2.463648 2.126123 0.000000 2.888959 1.520173 1.567046 0.000000 2.837657 1.520183 1.565381 2.147873 0.000000 1.471471 2.952692 1.563654 2.599344 2.594373 0.000000 3.975220 1.499190 3.551119 2.649031 2.647570 4.444169 0.000000 2.455536 4.047326 2.540850 3.941766 3.179272 1.550813 5.488060 0.000000 2.447691 4.025845 2.574927 3.183104 3.951072 1.547588 5.462891 2.542293 0.000000 5.217142 2.545513 4.093726 3.199559 3.198510 5.345573 1.555705 6.310643 6.311424 0.000000 4.344133 2.449538 4.405588 3.911381 3.135331 5.057025 1.547871 5.802667 6.296225 2.539423 0.000000 4.385774 2.450154 4.408832 3.139454 3.911215 5.062699 1.547676 6.334520 5.761792 2.538958 2.539733 0.000000 3.792697 5.035005 3.161988 4.677084 3.963677 2.586258 6.471646 1.418740 3.107756 7.048798 6.887944 7.401282 0.000000 2.776228 4.873410 3.826521 4.206652 5.024478 2.548176 6.219276 3.343958 1.418028 7.266998 6.940909 6.267632 4.050304 0.000000 2.737780 4.548182 3.585521 4.854343 3.714283 2.570624 5.839209 1.415242 3.655150 6.818866 5.786763 6.713295 2.439889 4.081477 0.000000 3.743616 4.704501 2.997563 3.502464 4.553592 2.607237 6.082076 3.421664 1.417958 6.643048 7.120301 6.381789 3.452230 2.438024 4.732559 0.000000 4.909775 6.195079 4.449124 5.999594 4.982712 3.886333 7.568889 2.459562 4.437013 8.113561 7.792483 8.601230 1.412049 5.202678 2.821577 4.768613 0.000000 4.162218 6.085404 4.987693 5.225670 6.305749 3.859272 7.378012 4.580477 2.459567 8.356372 8.211907 7.262839 5.025718 1.411076 5.362547 2.818097 6.106268 0.000000 4.149322 5.808927 4.761733 6.141137 4.789793 3.876459 7.038746 2.457108 4.835857 7.918296 6.841423 8.019303 2.818892 5.225322 1.413922 5.763808 2.441590 6.384407 0.000000 4.863814 5.951506 4.385723 4.676922 5.939212 3.901685 7.262551 4.642434 2.462292 7.819096 8.364899 7.360312 4.562915 2.819536 5.878531 1.414404 5.746905 2.440465 6.838049 0.000000 5.059035 6.531125 5.119170 6.633926 5.338840 4.398006 7.823346 2.847454 5.161202 8.510266 7.776280 8.879990 2.450913 5.710601 2.452529 5.786905 1.414973 6.719144 1.413228 6.790331 0.000000 5.038987 6.556176 5.221435 5.430299 6.700337 4.397593 7.848744 5.123415 2.851147 8.610096 8.859486 7.766667 5.247621 2.451617 6.148577 2.451119 6.351536 1.415183 7.112716 1.412423 7.210203 0.000000 3.429379 3.076744 1.098574 2.283287 2.267388 2.216478 4.379826 2.786097 2.877028 4.609563 5.280309 5.291252 2.875890 4.271761 4.016272 2.825608 4.125613 5.272972 4.990545 4.189815 5.040733 5.247802 0.000000 2.854307 2.219776 2.293328 1.102302 3.103139 2.761520 3.210029 4.280463 2.880373 3.945386 4.482954 3.187406 5.084734 3.640635 5.192882 3.234501 6.463592 4.512469 6.550678 4.190124 7.100322 4.753217 2.997496 0.000000 3.987752 2.213440 2.236210 1.109588 2.680855 3.536611 2.891071 4.762628 3.985702 2.874950 4.306594 3.393563 5.275725 5.097102 5.760397 3.954657 6.571986 5.978996 6.969935 5.039032 7.325667 5.962013 2.519547 1.814040 0.000000 3.939009 2.212284 2.231019 2.676833 1.109181 3.529666 2.889522 3.957930 4.788261 2.873093 3.391886 4.305201 4.456588 5.974422 4.536200 5.150437 5.363514 7.195864 5.433609 6.529436 5.801317 7.441456 2.496493 3.758334 2.768078 0.000000 2.762183 2.221611 2.291872 3.104413 1.102063 2.754939 3.209063 2.902481 4.278513 3.943657 3.182818 4.483530 3.822208 5.200973 3.025962 5.091004 4.626243 6.565859 3.996537 6.481938 4.704121 7.121780 2.974844 3.919517 3.762502 1.814305 0.000000 5.426659 2.838230 4.022612 2.931283 3.526853 5.366450 2.216073 6.455264 6.105695 1.105579 3.515719 2.793999 7.075809 7.111110 7.165539 6.224865 8.229771 8.071273 8.310666 7.300907 8.793761 8.163198 4.390827 3.592268 2.279328 3.185395 4.462978 0.000000 6.119216 3.489408 5.182054 4.221235 4.221047 6.379216 2.192753 7.345052 7.338812 1.104919 2.785019 2.781779 8.123435 8.224138 7.763514 7.693284 9.159678 9.298390 8.845789 8.831333 9.493177 9.580834 5.714123 4.854368 3.878276 3.878366 4.853951 1.782739 0.000000 5.406375 2.840953 4.024714 3.530309 2.933051 5.366927 2.216864 6.096322 6.471906 1.105579 2.793229 3.515794 6.704475 7.543667 6.573934 6.771365 7.644333 8.693953 7.534133 8.032984 8.025873 8.918640 4.386427 4.466721 3.191280 2.281189 3.591957 1.794000 1.782836 0.000000 3.865058 2.673573 4.544091 4.147371 3.419288 4.847674 2.192904 5.564335 6.064368 3.506798 1.104399 2.778167 6.789766 6.509974 5.370128 7.062797 7.671096 7.795756 6.450646 8.264211 7.527696 8.595722 5.532878 4.534867 4.775551 3.964084 3.245166 4.374233 3.797108 3.813785 0.000000 4.522621 2.732118 4.322584 4.178374 2.837654 5.045034 2.204038 5.528373 6.429257 2.796813 1.105755 3.511954 6.503897 7.195761 5.442849 7.223655 7.268636 8.525233 6.340215 8.550273 7.199513 9.138221 5.076618 4.937040 4.531848 2.901273 2.686715 3.818564 3.151053 2.595107 1.790455 0.000000 5.390506 3.422811 5.435283 4.795165 4.168732 6.139314 2.192615 6.906907 7.331545 2.781670 1.104736 2.799013 7.979570 7.942522 6.860787 8.119278 8.867648 9.177259 7.879057 9.331078 8.826592 9.817668 6.272822 5.315283 5.048561 4.273395 4.244806 3.803110 2.570123 3.127151 1.794601 1.786626 0.000000 3.909596 2.672103 4.544356 3.419778 4.145506 4.850627 2.192552 6.118372 5.499511 3.506279 2.779782 1.104294 7.311048 5.777535 6.362638 6.307834 8.494847 6.776996 7.695532 7.233533 8.669143 7.451358 5.540440 3.244712 3.962209 4.773134 4.535032 3.812835 3.795535 4.374474 2.560555 3.795857 3.146547 0.000000 5.423807 3.423314 5.438527 4.173947 4.794350 6.143825 2.192680 7.369981 6.866168 2.783352 2.797367 1.104754 8.437656 7.345585 7.676417 7.463890 9.603400 8.316159 8.944571 8.419344 9.835819 8.818325 6.283289 4.250915 4.277465 5.047567 5.313824 3.132627 2.568814 3.803441 3.141199 3.817917 2.602405 1.794472 0.000000 4.594506 2.734409 4.330048 2.844824 4.180701 5.057583 2.203300 6.458698 5.501750 2.793674 3.511643 1.105689 7.414093 6.041878 7.043504 5.919142 8.701039 6.887060 8.389897 6.777404 9.140039 7.228884 5.097564 2.696585 2.903331 4.530679 4.940399 2.592921 3.142907 3.817338 3.795495 4.374519 3.817912 1.790596 1.786735 0.000000 1.028138 1.756145 2.321701 2.323780 2.310721 2.024737 2.962142 3.138063 3.086031 4.266567 3.392483 3.404275 4.413640 3.568840 3.428340 4.199126 5.554873 4.889782 4.810406 5.368791 5.723872 5.661951 3.410041 2.426229 3.399608 3.387415 2.406854 4.541198 5.126357 4.538012 2.995889 3.682916 4.422656 3.006933 4.430809 3.704515 0.000000 4.205105 5.163250 3.087144 4.498441 4.176503 2.796226 6.600920 2.185698 2.936069 7.025882 7.238089 7.466054 1.096442 4.050640 3.437807 2.814855 2.169392 4.837512 3.914939 3.867121 3.438113 4.768093 2.499571 4.868703 4.932457 4.549586 4.313554 6.884638 8.126041 6.715398 7.245442 6.914864 8.310358 7.471811 8.515084 7.322540 4.746201 0.000000 2.383592 4.818742 4.118809 4.483686 5.039685 2.700792 6.093160 3.378032 2.161585 7.308728 6.604506 6.114449 4.357092 1.093780 3.739726 3.421459 5.394898 2.185988 4.907581 3.912960 5.633956 3.448556 4.757863 3.953750 5.494599 6.083033 5.031871 7.303986 8.209160 7.602914 6.022394 6.886318 7.590122 5.473222 7.155626 6.060594 3.254187 4.609976 0.000000 2.283251 4.241318 3.782782 4.778135 3.706697 2.730639 5.411004 2.155938 3.868060 6.570665 5.214237 6.161159 3.420647 4.080387 1.093811 5.125106 3.915054 5.422078 2.193855 6.250962 3.452460 6.381110 4.463336 5.025335 5.776330 4.651934 2.947276 7.007382 7.435892 6.445140 4.633306 4.994059 6.253382 5.683560 7.079960 6.597830 2.916816 4.328374 3.491476 0.000000 4.146611 4.558233 2.686111 3.283042 4.220742 2.842647 5.886946 3.549087 2.190119 6.209339 6.980515 6.359982 3.347460 3.440437 4.949391 1.096250 4.649320 3.914053 5.909358 2.164821 5.793634 3.433546 2.159371 3.306876 3.484637 4.602485 4.875737 5.730580 7.280624 6.224430 7.085627 6.984596 7.959495 6.466689 7.408309 5.877831 4.433356 2.513706 4.336668 5.443762 0.000000 5.900804 7.038115 5.173043 6.714209 5.780465 4.760422 8.401930 3.449360 5.135081 8.811665 8.696287 9.459530 2.175409 5.942862 3.917752 5.204183 1.096217 6.691442 3.437023 6.050830 2.180803 6.744614 4.651467 7.194878 7.164935 6.021895 5.520359 8.853265 9.868755 8.286827 8.649732 8.135673 9.758520 9.419723 10.461281 9.491897 6.522766 2.491079 6.260561 5.011130 4.972048 0.000000 4.780106 6.859638 5.942331 6.116077 7.169036 4.722097 8.088962 5.370538 3.448818 9.167303 8.839516 7.850885 5.892112 2.174276 5.955677 3.914337 6.871296 1.096257 6.923308 3.435502 7.344112 2.180139 6.307007 5.335456 6.915440 8.113851 7.349870 8.924198 10.063357 9.558476 8.318601 9.211085 9.773398 7.247405 8.865070 7.515228 5.530072 5.805586 2.518751 5.902979 5.010298 7.479229 0.000000 4.749941 6.425264 5.646835 6.938411 5.482293 4.746504 7.536968 3.446607 5.741101 8.489304 7.130763 8.501055 3.915244 5.979079 2.176682 6.763824 3.437008 7.139638 1.096394 7.814555 2.178635 7.984220 5.972555 7.334090 7.805733 6.132316 4.561386 8.986573 9.344840 8.104741 6.643627 6.610063 8.108899 8.105506 9.364132 8.979612 5.367891 5.011216 5.501757 2.529386 6.957623 4.346018 7.565298 0.000000 5.839535 6.643856 5.023639 5.262614 6.585185 4.781826 7.897107 5.463301 3.450977 8.276602 9.087916 8.007216 5.177874 3.915767 6.766333 2.176819 6.295260 3.436784 7.655272 1.096276 7.459645 2.179001 4.637338 4.841490 5.416972 7.035949 7.213387 7.648284 9.280166 8.462662 9.084959 9.249008 10.025781 7.991198 9.033044 7.331835 6.268793 4.319889 5.009084 7.214786 2.482141 6.435073 4.345600 8.671435 0.000000 6.119486 7.556311 6.175200 7.700262 6.317644 5.494044 8.803518 3.943512 6.222760 9.450217 8.667182 9.904137 3.444647 6.721338 3.447124 6.796313 2.182984 7.665685 2.183001 7.737926 1.096059 8.136743 6.043667 8.190937 8.361696 6.701517 5.633197 9.766694 10.410517 8.901560 8.419790 8.022147 9.688687 9.695474 10.835445 10.196503 6.775613 4.341888 6.624576 4.363795 6.779191 2.515345 8.240579 2.514999 8.360053 0.000000 6.097038 7.589687 6.286676 6.423124 7.776795 5.493459 8.839614 6.179059 3.947143 9.573283 9.886878 8.664550 6.223883 3.445682 7.178164 3.445560 7.253119 2.184487 8.085322 2.181395 8.127483 1.095996 6.266748 5.693516 6.887083 8.495685 8.216221 9.069344 10.521583 9.916994 9.616498 10.200236 10.821387 8.340611 9.688145 8.064532 6.711586 5.699779 4.357966 7.412373 4.336530 7.560846 2.516287 8.938992 2.514656 9.005323 0.000000 0.3499485 0.2121828 0.1554797 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= 257 258 258 258 259 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 14867 LenP2D= 46885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 261 262 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -905.397280738451 -905.541283721658 -0.144002983207 -905.802323809927 -0.261040088269 -905.806827429812 -0.004503619885 -905.817519447100 -0.010692017288 -905.818380505694 -0.000861058594 -905.818418126499 -0.000037620805 -905.818424520452 -0.000006393953 -905.818414281358 0.000010239094 -905.818420242985 -0.000005961627 -905.818419340741 0.000000902244 -905.818420448567 -0.000001107826 -905.818420459030 -0.000000010463 -905.818420459543 -0.000000000513 -905.818420459678 -0.000000000136 -905.818420459702 -0.000000000024 -905.818420459701 0.000000000001 -905.818420460 17 9.019651665842e+02 -5.731271496759e+03 2.110941818189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.69795195e-01 2.50228424e-01 7.08112695e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006468761 -0.004299061 -0.019942813 0.001866540 -0.000998106 0.007206544 -0.001847178 -0.000833684 0.006381351 0.000877343 0.005574651 -0.007897607 -0.000881725 -0.006565106 -0.009743603 -0.002662742 0.000414165 0.001822342 0.002362670 0.001271942 -0.007169759 0.003133316 0.005202755 -0.000951541 0.005117283 -0.006104161 0.002429400 -0.000738672 -0.000763469 0.001225254 -0.000362901 0.001851957 -0.003857710 -0.000101391 -0.000927059 -0.004397253 0.000592517 0.002874352 0.004561538 -0.002704241 -0.003858848 -0.009614577 0.005399427 -0.001722364 -0.010353013 0.001711069 -0.000192191 0.005174753 -0.003802848 0.000282855 0.008869610 -0.004868561 0.002207955 -0.006626972 -0.000949432 -0.006536747 -0.004762968 0.000473850 0.004546506 0.008689130 -0.005973654 -0.009037919 0.001898526 -0.005672161 0.009219167 0.001807171 0.000120149 0.000527469 -0.002318180 -0.003018413 0.003856885 0.001584375 0.002361469 0.001260797 0.004879471 0.002991800 -0.001750153 0.004933012 -0.001963739 -0.002340727 0.003104563 -0.003127350 0.006263366 0.004046574 0.006911038 0.000321972 0.000556503 -0.002449454 -0.006940415 0.001452017 -0.001515631 0.002411746 -0.004244942 -0.003320539 -0.006484843 0.003383284 0.007342606 0.000414484 0.002930877 -0.001332532 -0.000989337 -0.004927764 0.007258927 -0.000566194 0.002749817 -0.003921175 0.004932756 0.005280182 0.004391546 0.003695248 -0.000427168 -0.000358049 0.003685322 0.002834844 0.000843225 -0.000285947 0.000421502 -0.000449278 0.001310869 0.001059939 0.003576464 -0.001427034 0.003732592 -0.002654912 -0.000310420 0.004607680 -0.002948245 0.001767501 -0.003667723 -0.000398527 -0.003978705 -0.003334199 0.000233684 0.002834912 0.004572058 -0.003267094 -0.004436798 0.001277567 -0.002743236 0.004619654 0.000765314 0.019942813 0.004415101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.835588959907 -905.835605788533 -0.000016828626 -905.835605693909 0.000000094623 -905.835605878136 -0.000000184226 -905.835605895159 -0.000000017023 -905.835605896379 -0.000000001220 -905.835605896495 -0.000000000116 -905.835605896481 0.000000000014 -905.835605896 8 9.010279403047e+02 -5.728019671129e+03 2.109964101090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.723496 -14.007969 -9.959471 -9.947544 -9.927497 -9.926948 -9.916299 -9.904267 -9.902806 -9.898888 -9.898210 -9.897370 -9.897203 -9.896116 -9.895761 -9.895292 -9.895227 -9.890851 -9.888798 -9.887770 -9.887691 -9.887492 -0.908616 -0.861004 -0.770400 -0.762323 -0.747618 -0.701616 -0.664781 -0.662940 -0.661642 -0.647855 -0.632269 -0.625155 -0.609218 -0.590282 -0.544152 -0.533647 -0.527231 -0.521597 -0.496769 -0.490709 -0.457791 -0.454230 -0.448746 -0.440371 -0.410491 -0.408121 -0.398401 -0.397327 -0.387102 -0.385472 -0.378527 -0.375712 -0.372443 -0.362918 -0.360605 -0.358000 -0.353504 -0.344809 -0.334859 -0.330436 -0.324719 -0.317448 -0.310144 -0.305646 -0.303661 -0.299865 -0.296934 -0.289852 -0.287777 -0.283645 -0.278145 -0.261208 -0.219658 -0.217406 -0.214359 -0.203841 -0.198124 -0.187261 -0.036299 -0.031165 -0.024655 -0.019037 0.042638 0.067182 0.073147 0.083149 0.091912 0.097414 0.103506 0.104102 0.109418 0.111157 0.115722 0.118078 0.121238 0.128199 0.135242 0.137560 0.141132 0.142639 0.146693 0.151178 0.152798 0.157351 0.162778 0.165057 0.170866 0.178053 0.180722 0.187456 0.189571 0.194561 0.198244 0.201074 0.201718 0.210922 0.211914 0.220936 0.225439 0.232468 0.237225 0.254419 0.258346 0.265593 0.268558 0.270923 0.280715 0.284168 0.287861 0.288385 0.290638 0.293170 0.294715 0.305505 0.312617 0.322950 0.326102 0.327330 0.332658 0.337298 0.345656 0.353629 0.356894 0.359741 0.363677 0.374333 0.374587 0.375679 0.376918 0.381593 0.385518 0.397744 0.399662 0.403678 0.412761 0.415526 0.421842 0.425737 0.429492 0.435185 0.438682 0.449285 0.462002 0.464425 0.467577 0.477237 0.485611 0.487196 0.491518 0.499273 0.507943 0.510318 0.528729 0.538107 0.550685 0.565717 0.577302 0.590102 0.606883 0.611581 0.630336 0.636464 0.640784 0.641769 0.658424 0.663813 0.678927 0.680848 0.693688 0.709407 0.726094 0.730559 0.751367 0.774886 0.779317 0.854580 0.874443 0.881305 0.899009 0.909872 0.917338 0.922530 0.931448 0.940717 0.954868 0.955742 0.967913 0.974560 0.987195 1.000191 1.013581 1.022248 1.022904 1.047719 1.065474 1.074236 1.087951 1.093718 1.095234 1.111144 1.119465 1.122880 1.136599 1.147873 1.152717 1.163335 1.183544 1.199212 1.207706 1.229417 1.237849 1.251913 1.264814 1.277012 1.302030 1.310567 1.321270 1.345983 1.369583 1.374350 1.406264 1.456704 1.512831 1.543662 1.581926 1.844669 22.306315 22.400762 22.486884 22.544772 22.568663 22.571242 22.584553 22.597179 22.607359 22.639195 22.644274 22.647454 22.655282 22.671436 22.697825 22.703312 22.707424 22.724016 22.784564 22.809653 31.538175 41.626443 29.117014 22.048610 15.959414 15.962031 15.957106 15.956847 15.956115 15.954045 15.954056 15.955440 15.954547 15.955677 15.956120 15.956092 15.955834 15.955785 15.954508 15.956272 15.954323 15.954415 15.955970 15.956087 2.195567 1.853877 1.533637 1.491941 1.426874 1.594806 1.602595 1.618021 1.622522 1.642374 1.335250 1.340247 1.446288 1.636024 1.410520 1.476582 1.501775 1.515835 1.347438 1.363956 0.988647 1.099276 1.255737 1.167230 1.315487 1.210058 1.234108 1.158363 1.345480 1.272344 1.110913 1.259036 1.231847 1.195539 1.220244 1.350928 1.157804 1.104198 1.250423 1.215917 1.071170 1.073274 1.123006 1.174333 1.318863 1.327887 1.474018 1.403741 1.406328 1.473272 1.493325 1.905826 1.251752 1.163446 1.146575 1.251149 2.193526 1.876461 1.406864 1.363288 1.406310 1.472919 1.393833 1.290358 1.406521 1.362895 1.467685 1.203950 1.387394 1.354738 1.487239 1.284768 1.164864 1.200560 1.474014 1.468975 1.278746 1.255479 1.150613 1.367493 1.206739 1.205750 1.152490 1.033094 0.817190 1.312947 1.017595 1.276511 1.311944 1.346070 1.649628 1.167917 1.537355 1.537233 1.481243 1.228157 1.583366 1.353493 1.300237 1.050635 1.284524 1.538998 1.527224 1.551454 1.453185 1.291673 1.287879 1.481047 1.358004 1.258371 1.611134 1.588679 1.421978 1.399281 2.189675 1.308880 1.329623 1.501685 1.632173 1.821761 1.594200 1.523281 1.940700 1.738078 1.987080 1.578539 1.336024 1.931850 1.555624 1.760101 1.794347 2.309245 1.955892 1.555928 1.897196 2.094777 1.957109 1.854247 1.745455 1.796909 2.061566 2.516270 2.237948 2.250078 1.823755 2.122255 2.123411 1.896268 1.987553 2.380642 1.957817 2.072147 1.785607 1.830057 1.764833 1.832131 1.784760 1.969064 2.004174 2.397973 3.218177 3.054435 2.235454 2.209153 1.966295 2.002731 2.169631 2.115044 2.060789 2.297085 2.530593 2.860101 2.518824 2.435863 2.264751 2.623537 2.642918 2.896226 2.787270 2.808888 2.885278 2.906837 2.840346 2.988511 2.876542 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6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85946 0.93404 0.93954 1.06040 1.33036 1.05747 0.27184 0.54620 0.37457 1.15956 0.83070 0.83059 0.81761 0.94170 0.88845 1.13471 0.17517 0.11267 0.33857 1.17435 0.81395 0.72508 0.62116 0.86530 0.83378 0.91003 0.04745 0.03449 0.24317 1.17437 0.81409 0.73293 0.65236 0.83547 0.88736 0.88686 0.11964 0.13982 0.18807 1.17437 0.81405 0.73095 0.66871 0.83384 0.87841 0.89757 0.12309 0.13121 0.19901 1.17445 0.81370 0.72865 0.66952 0.85551 0.89564 0.76102 0.00385 0.03869 0.04474 1.17448 0.81406 0.74057 0.45162 0.76558 0.88498 0.87129 0.02271 -0.01291 0.00044 1.17442 0.81380 0.75363 0.43154 0.82457 0.86048 0.88916 0.02228 -0.05589 -0.13179 1.17442 0.81381 0.75327 0.43610 0.81023 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0.02867 1.17442 0.81416 0.75462 0.53771 0.81874 0.87556 0.90895 0.21120 0.17737 -0.02648 0.52117 0.22975 0.51556 0.22089 0.51409 0.28084 0.51425 0.27888 0.51584 0.21699 0.51156 0.27579 0.50949 0.26710 0.51150 0.27520 0.50950 0.26226 0.51208 0.26436 0.50995 0.27851 0.50947 0.26165 0.50994 0.27892 0.51207 0.26530 0.44763 0.17414 0.51797 0.25452 0.51127 0.21045 0.50963 0.20356 0.51962 0.26335 0.51669 0.26263 0.51640 0.26142 0.51663 0.26197 0.51695 0.26181 0.51635 0.25919 0.51630 0.25858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.506180 -0.229722 -0.268761 -0.430961 -0.451204 0.014216 0.287175 0.417794 0.410481 -0.709237 -0.706512 -0.704472 -0.376396 -0.379467 -0.411475 -0.393930 -0.248207 -0.224044 -0.227565 -0.260251 -0.245045 -0.246259 0.249080 0.263551 0.205073 0.206868 0.267168 0.212646 0.223411 0.213292 0.228234 0.223559 0.211537 0.228887 0.211137 0.222631 0.378229 0.227503 0.278277 0.286815 0.217024 0.220685 0.222183 0.221404 0.221246 0.224459 0.225123 0.00000 1.18394590e+00 1.06249869e-02 9.24577140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0093 0.0270 2.3500 3.8183 -122.5223 -127.9487 -127.2841 -1.0581 -0.9772 2.0610 3.3960 -2.0303 -1.3657 -1.0581 -0.9772 2.0610 15.2219 -12.9087 -12.4883 -51.7387 0.3316 -1.8156 -28.5886 2.7758 -13.4251 4.8781 -5793.4352 -3221.9008 -927.2000 20.8522 -3.0208 9.8834 30.4404 42.5596 -11.0189 -1396.9675 -1124.0011 -670.2377 -44.5944 27.9980 -9.0041 0 -905.8356059 7.042E-9 1.329E-5 2.5248725,-1.5094944,-1.015378,-0.7866392,-0.7264909,1.53228 C01 [X(C20H25N1O1)] 1.1839459 0.010625 0.9245771 @ 0.000021208 -0.000012175 0.000015483 -0.000043130 0.000013457 0.000046385 0.000010502 0.000013260 -0.000005641 0.000035798 -0.000026589 -0.000052703 0.000030825 0.000008639 -0.000033830 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AuxInfo=1/0/N:10,11,12,21,22,17,19,18,20,13,15,14,16,4,5,8,9,3,7,6,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s3;s2;s6;s6;s7;s7;s7;s8;s9;s8;s9;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000296771 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:10,11,12,21,22,17,19,18,20,13,15,14,16,4,5,8,9,3,7,6,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s3;s2;s6;s6;s7;s7;s7;s8;s9;s8;s9;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30111.inp" -scrdir="/scratch/" chk=000296771-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000245 0.000041 0.025959 0.008199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.177572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1811.1920716753 270 628 270 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:10,11,12,21,22,17,19,18,20,13,15,14,16,4,5,8,9,3,7,6,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s3;s2;s6;s6;s7;s7;s7;s8;s9;s8;s9;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673450 0.000000 2.463648 2.126124 0.000000 2.888959 1.520174 1.567046 0.000000 2.837657 1.520183 1.565381 2.147873 0.000000 1.471470 2.952692 1.563653 2.599344 2.594372 0.000000 3.975219 1.499190 3.551118 2.649031 2.647569 4.444168 0.000000 2.455536 4.047326 2.540850 3.941767 3.179273 1.550812 5.488060 0.000000 2.447691 4.025846 2.574927 3.183105 3.951072 1.547588 5.462891 2.542292 0.000000 5.217141 2.545513 4.093725 3.199559 3.198510 5.345573 1.555706 6.310643 6.311424 0.000000 4.344134 2.449538 4.405588 3.911381 3.135330 5.057025 1.547871 5.802668 6.296226 2.539423 0.000000 4.385774 2.450153 4.408831 3.139454 3.911214 5.062699 1.547677 6.334520 5.761792 2.538958 2.539734 0.000000 3.792697 5.035005 3.161988 4.677084 3.963677 2.586258 6.471645 1.418740 3.107756 7.048797 6.887944 7.401282 0.000000 2.776228 4.873410 3.826521 4.206652 5.024478 2.548176 6.219276 3.343957 1.418028 7.266997 6.940909 6.267632 4.050304 0.000000 2.737779 4.548182 3.585520 4.854343 3.714283 2.570624 5.839208 1.415242 3.655149 6.818865 5.786763 6.713295 2.439889 4.081477 0.000000 3.743615 4.704501 2.997563 3.502464 4.553592 2.607237 6.082075 3.421663 1.417958 6.643047 7.120301 6.381789 3.452231 2.438025 4.732559 0.000000 4.909775 6.195079 4.449124 5.999595 4.982713 3.886334 7.568888 2.459562 4.437013 8.113561 7.792483 8.601231 1.412049 5.202678 2.821577 4.768614 0.000000 4.162217 6.085403 4.987692 5.225669 6.305748 3.859272 7.378011 4.580477 2.459566 8.356371 8.211907 7.262838 5.025718 1.411076 5.362547 2.818097 6.106268 0.000000 4.149322 5.808927 4.761733 6.141138 4.789793 3.876459 7.038745 2.457108 4.835856 7.918296 6.841423 8.019303 2.818892 5.225322 1.413923 5.763808 2.441589 6.384407 0.000000 4.863814 5.951507 4.385722 4.676922 5.939212 3.901685 7.262550 4.642434 2.462292 7.819095 8.364900 7.360312 4.562915 2.819536 5.878531 1.414404 5.746906 2.440464 6.838049 0.000000 5.059035 6.531125 5.119170 6.633926 5.338840 4.398005 7.823345 2.847453 5.161201 8.510265 7.776280 8.879990 2.450912 5.710601 2.452529 5.786905 1.414973 6.719144 1.413228 6.790331 0.000000 5.038987 6.556176 5.221434 5.430298 6.700336 4.397593 7.848743 5.123414 2.851147 8.610096 8.859486 7.766667 5.247621 2.451617 6.148576 2.451119 6.351536 1.415183 7.112716 1.412422 7.210203 0.000000 3.429379 3.076745 1.098574 2.283288 2.267388 2.216478 4.379826 2.786096 2.877028 4.609563 5.280309 5.291252 2.875889 4.271761 4.016271 2.825607 4.125613 5.272971 4.990544 4.189815 5.040732 5.247801 0.000000 2.854307 2.219776 2.293327 1.102302 3.103139 2.761520 3.210029 4.280463 2.880374 3.945386 4.482954 3.187406 5.084734 3.640634 5.192882 3.234501 6.463592 4.512469 6.550678 4.190124 7.100322 4.753216 2.997496 0.000000 3.987752 2.213440 2.236210 1.109588 2.680855 3.536611 2.891070 4.762628 3.985703 2.874950 4.306594 3.393562 5.275725 5.097102 5.760397 3.954657 6.571986 5.978995 6.969935 5.039032 7.325666 5.962013 2.519547 1.814040 0.000000 3.939008 2.212284 2.231020 2.676834 1.109181 3.529665 2.889522 3.957930 4.788262 2.873092 3.391885 4.305201 4.456587 5.974422 4.536200 5.150437 5.363514 7.195863 5.433609 6.529436 5.801316 7.441456 2.496494 3.758334 2.768078 0.000000 2.762183 2.221611 2.291872 3.104414 1.102063 2.754938 3.209063 2.902481 4.278513 3.943657 3.182819 4.483530 3.822208 5.200973 3.025961 5.091004 4.626242 6.565858 3.996537 6.481937 4.704120 7.121780 2.974844 3.919517 3.762502 1.814305 0.000000 5.426658 2.838230 4.022612 2.931283 3.526853 5.366450 2.216073 6.455265 6.105696 1.105578 3.515719 2.793998 7.075809 7.111110 7.165539 6.224865 8.229771 8.071273 8.310666 7.300907 8.793761 8.163198 4.390828 3.592269 2.279327 3.185395 4.462978 0.000000 6.119215 3.489408 5.182055 4.221235 4.221047 6.379216 2.192753 7.345052 7.338812 1.104919 2.785018 2.781779 8.123435 8.224137 7.763513 7.693283 9.159678 9.298390 8.845789 8.831333 9.493177 9.580834 5.714123 4.854368 3.878275 3.878366 4.853952 1.782739 0.000000 5.406375 2.840953 4.024714 3.530309 2.933051 5.366927 2.216864 6.096322 6.471907 1.105579 2.793229 3.515794 6.704474 7.543667 6.573934 6.771365 7.644333 8.693952 7.534133 8.032983 8.025872 8.918639 4.386427 4.466721 3.191279 2.281189 3.591958 1.794000 1.782836 0.000000 3.865058 2.673572 4.544090 4.147371 3.419287 4.847674 2.192904 5.564335 6.064368 3.506798 1.104399 2.778167 6.789766 6.509974 5.370128 7.062796 7.671096 7.795755 6.450646 8.264210 7.527696 8.595722 5.532878 4.534867 4.775550 3.964083 3.245166 4.374232 3.797107 3.813785 0.000000 4.522620 2.732117 4.322584 4.178374 2.837654 5.045033 2.204037 5.528373 6.429257 2.796813 1.105754 3.511954 6.503896 7.195760 5.442848 7.223654 7.268636 8.525232 6.340214 8.550273 7.199512 9.138221 5.076618 4.937040 4.531847 2.901273 2.686716 3.818563 3.151053 2.595107 1.790454 0.000000 5.390505 3.422810 5.435283 4.795164 4.168732 6.139314 2.192615 6.906906 7.331544 2.781670 1.104735 2.799013 7.979569 7.942521 6.860787 8.119278 8.867648 9.177258 7.879056 9.331077 8.826591 9.817668 6.272822 5.315283 5.048561 4.273395 4.244806 3.803110 2.570123 3.127152 1.794600 1.786626 0.000000 3.909595 2.672103 4.544356 3.419778 4.145506 4.850627 2.192553 6.118372 5.499512 3.506280 2.779784 1.104295 7.311048 5.777534 6.362638 6.307833 8.494847 6.776995 7.695532 7.233533 8.669143 7.451357 5.540440 3.244712 3.962210 4.773135 4.535032 3.812836 3.795536 4.374475 2.560556 3.795857 3.146547 0.000000 5.423807 3.423314 5.438527 4.173947 4.794349 6.143824 2.192681 7.369981 6.866168 2.783353 2.797368 1.104754 8.437655 7.345585 7.676416 7.463890 9.603400 8.316158 8.944570 8.419344 9.835818 8.818325 6.283289 4.250915 4.277464 5.047567 5.313824 3.132626 2.568814 3.803441 3.141199 3.817917 2.602405 1.794472 0.000000 4.594506 2.734409 4.330048 2.844824 4.180701 5.057583 2.203301 6.458699 5.501751 2.793675 3.511643 1.105689 7.414093 6.041877 7.043504 5.919142 8.701039 6.887060 8.389897 6.777404 9.140039 7.228884 5.097564 2.696585 2.903332 4.530680 4.940399 2.592921 3.142907 3.817339 3.795495 4.374519 3.817911 1.790596 1.786735 0.000000 1.028137 1.756145 2.321700 2.323781 2.310721 2.024737 2.962142 3.138063 3.086031 4.266567 3.392484 3.404276 4.413640 3.568840 3.428339 4.199126 5.554873 4.889782 4.810406 5.368791 5.723871 5.661951 3.410041 2.426230 3.399608 3.387416 2.406854 4.541199 5.126357 4.538013 2.995889 3.682916 4.422656 3.006933 4.430809 3.704516 0.000000 4.205105 5.163250 3.087144 4.498441 4.176503 2.796226 6.600920 2.185698 2.936068 7.025881 7.238090 7.466054 1.096443 4.050640 3.437807 2.814855 2.169392 4.837511 3.914939 3.867121 3.438113 4.768093 2.499571 4.868703 4.932458 4.549587 4.313554 6.884638 8.126041 6.715398 7.245442 6.914864 8.310358 7.471811 8.515084 7.322540 4.746201 0.000000 2.383593 4.818743 4.118808 4.483687 5.039685 2.700793 6.093161 3.378032 2.161585 7.308728 6.604507 6.114450 4.357093 1.093779 3.739726 3.421458 5.394898 2.185988 4.907581 3.912960 5.633957 3.448556 4.757863 3.953750 5.494599 6.083034 5.031872 7.303987 8.209161 7.602915 6.022395 6.886318 7.590122 5.473222 7.155626 6.060595 3.254187 4.609975 0.000000 2.283251 4.241318 3.782782 4.778136 3.706697 2.730639 5.411004 2.155938 3.868060 6.570665 5.214238 6.161159 3.420646 4.080387 1.093811 5.125106 3.915054 5.422078 2.193855 6.250962 3.452459 6.381110 4.463336 5.025335 5.776330 4.651934 2.947276 7.007382 7.435892 6.445140 4.633306 4.994059 6.253382 5.683560 7.079960 6.597831 2.916816 4.328374 3.491477 0.000000 4.146611 4.558234 2.686111 3.283042 4.220743 2.842648 5.886946 3.549088 2.190120 6.209339 6.980515 6.359982 3.347460 3.440438 4.949392 1.096250 4.649321 3.914053 5.909358 2.164821 5.793634 3.433546 2.159371 3.306876 3.484637 4.602485 4.875737 5.730580 7.280623 6.224430 7.085627 6.984596 7.959495 6.466689 7.408309 5.877831 4.433357 2.513706 4.336669 5.443762 0.000000 5.900804 7.038116 5.173043 6.714209 5.780466 4.760422 8.401930 3.449360 5.135080 8.811665 8.696287 9.459530 2.175410 5.942862 3.917752 5.204184 1.096217 6.691442 3.437023 6.050830 2.180802 6.744613 4.651467 7.194879 7.164935 6.021895 5.520359 8.853265 9.868755 8.286827 8.649732 8.135673 9.758520 9.419723 10.461280 9.491898 6.522766 2.491080 6.260561 5.011130 4.972048 0.000000 4.780107 6.859639 5.942331 6.116078 7.169036 4.722097 8.088962 5.370538 3.448818 9.167303 8.839517 7.850886 5.892113 2.174276 5.955677 3.914337 6.871296 1.096258 6.923308 3.435502 7.344112 2.180139 6.307006 5.335456 6.915441 8.113851 7.349870 8.924198 10.063357 9.558476 8.318602 9.211085 9.773398 7.247405 8.865070 7.515228 5.530072 5.805585 2.518750 5.902980 5.010299 7.479229 0.000000 4.749941 6.425264 5.646835 6.938412 5.482293 4.746504 7.536968 3.446608 5.741101 8.489304 7.130763 8.501055 3.915244 5.979079 2.176683 6.763824 3.437008 7.139638 1.096394 7.814555 2.178636 7.984220 5.972555 7.334090 7.805733 6.132316 4.561386 8.986573 9.344840 8.104742 6.643627 6.610063 8.108899 8.105506 9.364132 8.979613 5.367891 5.011216 5.501757 2.529385 6.957624 4.346018 7.565298 0.000000 5.839536 6.643857 5.023639 5.262615 6.585186 4.781827 7.897107 5.463301 3.450977 8.276602 9.087916 8.007216 5.177875 3.915768 6.766333 2.176820 6.295260 3.436784 7.655272 1.096276 7.459645 2.179001 4.637338 4.841491 5.416973 7.035950 7.213387 7.648285 9.280166 8.462662 9.084959 9.249008 10.025781 7.991198 9.033044 7.331835 6.268793 4.319889 5.009084 7.214786 2.482141 6.435073 4.345600 8.671435 0.000000 6.119487 7.556311 6.175200 7.700263 6.317644 5.494044 8.803517 3.943513 6.222759 9.450217 8.667183 9.904137 3.444647 6.721338 3.447124 6.796314 2.182983 7.665686 2.183001 7.737926 1.096060 8.136743 6.043667 8.190937 8.361697 6.701517 5.633197 9.766694 10.410516 8.901560 8.419791 8.022147 9.688687 9.695475 10.835445 10.196503 6.775613 4.341889 6.624576 4.363795 6.779192 2.515345 8.240579 2.515000 8.360054 0.000000 6.097037 7.589687 6.286675 6.423124 7.776794 5.493459 8.839614 6.179059 3.947143 9.573283 9.886878 8.664550 6.223883 3.445682 7.178163 3.445560 7.253119 2.184486 8.085322 2.181395 8.127483 1.095996 6.266747 5.693515 6.887083 8.495684 8.216220 9.069344 10.521583 9.916994 9.616497 10.200235 10.821386 8.340610 9.688144 8.064532 6.711586 5.699778 4.357966 7.412373 4.336530 7.560846 2.516287 8.938992 2.514656 9.005323 0.000000 C20H25NO 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 0 270.22009999999983 AuxInfo=1/0/N:10,11,12,21,22,17,19,18,20,13,15,14,16,4,5,8,9,3,7,6,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:47ONCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2s3;s1s3;s2;s6;s6;s7;s7;s7;s8;s9;s8;s9;s13;s14;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499485 0.2121828 0.1554797 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= 16653 NPrTT= 83973 LenC2= 14867 LenP2D= 46885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -905.439883291558 -905.568029657462 -0.128146365903 -905.811766819697 -0.243737162235 -905.821596906367 -0.009830086670 -905.834280700557 -0.012683794190 -905.835393704262 -0.001113003705 -905.835448844437 -0.000055140175 -905.835458110474 -0.000009266037 -905.835578997038 -0.000120886564 -905.835586896112 -0.000007899074 -905.835585165632 0.000001730480 -905.835587274493 -0.000002108860 -905.835587287337 -0.000000012844 -905.835587287951 -0.000000000613 -905.835587288321 -0.000000000371 -905.835587288301 0.000000000020 -905.835587288 16 9.010280297276e+02 -5.728019855536e+03 2.109964166845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241036 IEndB= 241036 NGot= 402653184 MDV= 402501959 LenX= 402501959 LenY= 402428618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.43D+02 8.65D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 6.43D+01 1.38D+00. 141 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 2.59D-01 4.50D-02. 141 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 5.85D-05 6.31D-04. 80 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.75D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.68D-12 8.24D-08. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.88D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 651 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.677 4.376 236.717 8.563 8.429 193.340 332.866 13.723 403.017 31.691 31.145 409.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8345.200S 2018-04-22T07:43:29.000+02:00 -18.72350 -14.00797 -9.95947 -9.94754 -9.92750 -9.92694 -9.91630 -9.90426 -9.90281 -9.89889 -9.89821 -9.89737 -9.89720 -9.89612 -9.89576 -9.89529 -9.89523 -9.89085 -9.88880 -9.88777 -9.88769 -9.88749 -0.90862 -0.86100 -0.77040 -0.76232 -0.74762 -0.70162 -0.66478 -0.66294 -0.66164 -0.64786 -0.63227 -0.62515 -0.60922 -0.59028 -0.54415 -0.53365 -0.52723 -0.52160 -0.49677 -0.49071 -0.45779 -0.45423 -0.44875 -0.44037 -0.41049 -0.40812 -0.39840 -0.39732 -0.38710 -0.38547 -0.37853 -0.37571 -0.37244 -0.36292 -0.36060 -0.35800 -0.35350 -0.34481 -0.33486 -0.33043 -0.32472 -0.31745 -0.31014 -0.30565 -0.30366 -0.29986 -0.29693 -0.28985 -0.28778 -0.28365 -0.27814 -0.26121 -0.21966 -0.21741 -0.21436 -0.20384 -0.19813 -0.18726 -0.03630 -0.03116 -0.02466 -0.01904 0.04264 0.06718 0.07315 0.08315 0.09191 0.09741 0.10351 0.10410 0.10942 0.11116 0.11572 0.11808 0.12124 0.12820 0.13524 0.13756 0.14113 0.14264 0.14669 0.15118 0.15280 0.15735 0.16278 0.16506 0.17087 0.17805 0.18072 0.18746 0.18957 0.19456 0.19825 0.20107 0.20172 0.21092 0.21192 0.22094 0.22544 0.23246 0.23722 0.25442 0.25835 0.26559 0.26856 0.27092 0.28071 0.28417 0.28786 0.28838 0.29064 0.29317 0.29471 0.30551 0.31262 0.32295 0.32610 0.32734 0.33266 0.33730 0.34566 0.35362 0.35690 0.35974 0.36368 0.37433 0.37459 0.37568 0.37692 0.38160 0.38552 0.39775 0.39966 0.40367 0.41276 0.41553 0.42184 0.42574 0.42950 0.43518 0.43868 0.44929 0.46200 0.46443 0.46757 0.47724 0.48561 0.48720 0.49152 0.49928 0.50794 0.51031 0.52873 0.53809 0.55069 0.56572 0.57730 0.59010 0.60689 0.61158 0.63034 0.63646 0.64078 0.64178 0.65842 0.66381 0.67893 0.68084 0.69369 0.70941 0.72611 0.73056 0.75137 0.77488 0.77932 0.85458 0.87444 0.88131 0.89902 0.90987 0.91734 0.92253 0.93145 0.94072 0.95487 0.95574 0.96791 0.97455 0.98719 1.00019 1.01358 1.02225 1.02291 1.04772 1.06547 1.07424 1.08795 1.09372 1.09524 1.11114 1.11947 1.12288 1.13660 1.14787 1.15272 1.16333 1.18355 1.19921 1.20770 1.22942 1.23785 1.25191 1.26481 1.27701 1.30203 1.31057 1.32127 1.34598 1.36958 1.37436 1.40627 1.45670 1.51283 1.54366 1.58192 1.84467 22.30631 22.40076 22.48689 22.54477 22.56866 22.57124 22.58455 22.59718 22.60736 22.63920 22.64428 22.64746 22.65528 22.67144 22.69782 22.70331 22.70742 22.72402 22.78456 22.80965 31.53817 41.62644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.506163 -0.229753 -0.268544 -0.431005 -0.451191 0.014016 0.287129 0.417867 0.410564 -0.709185 -0.706452 -0.704467 -0.376426 -0.379412 -0.411512 -0.393988 -0.248202 -0.224029 -0.227557 -0.260284 -0.245045 -0.246273 0.249037 0.263570 0.205070 0.206861 0.267145 0.212623 0.223414 0.213287 0.228222 0.223546 0.211529 0.228889 0.211133 0.222628 0.378238 0.227507 0.278279 0.286820 0.217004 0.220686 0.222173 0.221406 0.221255 0.224460 0.225128 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.127925 -0.229753 -0.019506 0.037635 0.022815 0.014016 0.287129 0.417867 0.410564 -0.059860 -0.043155 -0.041817 -0.148920 -0.101132 -0.124692 -0.176984 -0.027516 -0.001856 -0.006151 -0.039030 -0.020585 -0.021145 0.00000 1.16080605e+00 -4.70999045e-02 -9.52199475e-01 2.23676673e+02 4.37601098e+00 2.36716928e+02 8.56314016e+00 8.42932926e+00 1.93340444e+02 -5.6432 -0.0007 -0.0003 0.0005 3.2231 9.3242 25.3616 33.8178 35.0066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3419 33.7668 34.9819 43.1239 57.8908 66.5606 124.6511 155.3199 160.6892 193.2943 203.4795 205.7943 244.0120 248.0807 262.2816 275.9361 290.0305 326.5901 337.3893 342.9617 364.5688 374.0058 385.3089 400.9276 403.6248 453.3264 469.2948 491.2813 502.7013 514.8450 573.6666 615.7154 616.6038 624.8452 634.0829 691.3368 702.1258 707.3684 755.2763 769.3039 789.5707 849.9332 854.4295 861.3189 872.6260 882.8660 894.7677 905.4968 907.8411 922.7059 923.8796 940.0111 942.4304 971.0835 975.8615 979.6454 988.7511 989.5056 991.0107 995.3849 1000.4088 1006.9327 1017.6399 1023.4962 1029.4522 1034.2510 1051.9628 1074.0158 1077.4966 1087.0058 1106.3112 1135.3852 1159.3052 1167.6822 1170.2179 1172.8280 1182.6240 1186.6205 1196.6023 1205.3141 1228.1810 1235.8788 1246.2472 1262.7599 1283.0906 1304.9393 1307.1548 1317.7189 1373.8133 1375.4801 1377.1382 1380.9724 1400.4567 1429.4079 1432.9185 1454.9719 1462.3504 1467.6442 1470.6138 1473.3147 1476.9112 1478.0413 1484.1776 1487.7255 1496.2140 1508.9611 1587.8187 1591.1080 1606.3525 1611.1260 2865.5697 2962.7536 2972.3204 2979.0668 2979.8061 2985.3864 3068.9733 3070.7192 3072.6480 3075.4565 3077.0131 3081.0259 3086.7493 3092.6658 3093.3593 3115.8632 3116.5646 3124.6835 3126.3638 3137.5878 3138.5227 3154.9393 3155.6192 3169.2471 3172.0921 3.5455 3.9867 4.0014 3.0849 4.5597 3.9778 3.3019 2.6874 3.5218 1.1733 3.4985 4.0615 3.5007 1.0963 1.0876 4.6256 2.7893 3.6674 3.7206 3.7006 2.4142 2.5681 2.9453 2.8317 2.8794 4.3122 2.7722 2.8169 3.6495 3.2248 3.1303 6.3924 6.3368 3.5730 5.6834 4.9346 1.8329 1.6978 1.8126 2.0252 2.8124 1.2361 1.2246 1.1411 4.1938 1.7749 2.7875 2.1069 1.7489 1.5498 1.5846 1.9247 1.2162 2.4641 1.5152 1.3898 2.5441 5.7012 5.5342 1.3443 1.5529 1.9592 1.4930 2.2677 2.1143 1.8856 2.0445 1.5677 1.6091 1.0402 2.8230 2.0609 1.5070 1.1331 1.0751 1.7486 1.3114 1.3967 1.3742 3.4237 2.9583 3.0467 1.5474 2.4151 1.5599 1.3643 1.4694 1.3533 1.2105 1.2189 8.2251 8.6584 1.2102 2.1940 2.2188 1.0515 1.0502 1.0490 1.0830 2.0800 1.3005 1.5477 1.0576 1.1264 1.0757 1.1897 6.1753 6.1517 6.1476 6.0826 1.0718 1.0623 1.0575 1.0397 1.0351 1.0383 1.0998 1.1014 1.1003 1.0995 1.0989 1.0985 1.1006 1.0926 1.0957 1.0844 1.0843 1.0878 1.0877 1.0937 1.0936 1.0979 1.0980 1.0960 1.0964 0.0013 0.0027 0.0029 0.0034 0.0090 0.0104 0.0302 0.0382 0.0536 0.0258 0.0853 0.1013 0.1228 0.0398 0.0441 0.2075 0.1382 0.2305 0.2495 0.2565 0.1891 0.2117 0.2576 0.2682 0.2764 0.5221 0.3597 0.4006 0.5434 0.5036 0.6070 1.4278 1.4195 0.8219 1.3463 1.3896 0.5324 0.5005 0.6092 0.7062 1.0330 0.5261 0.5267 0.4988 1.8816 0.8151 1.3149 1.0178 0.8492 0.7774 0.7969 1.0020 0.6364 1.3691 0.8501 0.7858 1.4654 3.2889 3.2023 0.7848 0.9157 1.1704 0.9110 1.3996 1.3202 1.1883 1.3330 1.0655 1.1007 0.7242 2.0357 1.5653 1.1933 0.9103 0.8674 1.4171 1.0806 1.1587 1.1593 2.9305 2.6292 2.7418 1.4160 2.2690 1.5131 1.3688 1.4792 1.3845 1.3461 1.3587 9.1907 9.7288 1.3985 2.6411 2.6841 1.3115 1.3232 1.3312 1.3800 2.6601 1.6713 1.9922 1.3725 1.4689 1.4188 1.5960 9.1730 9.1758 9.3462 9.3025 5.1856 5.4939 5.5046 5.4366 5.4154 5.4520 6.1032 6.1192 6.1203 6.1275 6.1303 6.1437 6.1787 6.1570 6.1774 6.2031 6.2053 6.2575 6.2636 6.3436 6.3466 6.4389 6.4419 6.4858 6.5002 0.0963 0.3077 0.3685 0.0906 0.0463 0.7156 0.9077 0.5459 0.8068 0.0746 1.6862 0.6480 2.0329 0.2327 0.0695 2.3962 5.1925 3.0727 3.4479 4.5111 2.6133 6.7884 1.8461 0.0617 0.1302 2.9778 0.0637 2.9823 11.8390 17.6289 3.0283 0.1460 0.2519 11.8068 21.0606 1.2308 32.5575 78.2251 34.5385 46.3108 3.5351 2.6522 5.6403 33.5771 4.7762 4.5525 9.0189 5.8506 2.7748 0.9447 1.5663 5.9430 0.1468 26.3661 6.1233 0.5818 6.9092 0.5287 1.5411 2.6527 10.2154 9.0494 3.6405 8.7777 2.5724 5.2192 4.6373 13.5674 4.4522 2.0938 0.3261 0.4795 19.5958 10.5762 2.5027 20.8637 10.6616 1.6883 0.8846 8.8710 41.1802 124.6273 11.9356 6.5886 6.6593 1.1621 1.5384 1.4056 35.9382 27.5939 0.1391 1.8788 17.5674 2.8777 11.6394 1.0761 0.9970 0.1118 1.1419 28.3362 29.8820 10.5779 14.8680 10.4134 12.8192 118.2826 0.1901 0.7681 11.2577 1.9102 1010.5872 39.5566 11.5250 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