Gaussian 09 GINC-KIMIK2020 CBGUSER 000131857 EM64L-G09RevD.01 15-Jul-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 362.27569999999974 0 1 AuxInfo=1/0/N:19,27,28,25,26,17,18,20,21,7,8,15,16,11,13,14,22,6,23,24,12,9,10,29,5,4,3,1,2/E:(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.1/rA:50OO1NN2N2CCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s4s6;s3s5;s3;s4s10;s12;s11;s13;s5s15;s14;s14;s13;s17;s18;s20s21;s22;s23;s23;s24;s25;s26s27;s1s2s24;s6;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16888.inp" -scrdir="/scratch/" chk=000131857.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 000131857 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 50 29 9 10 11 9 12 10 16 7 8 9 30 8 31 32 33 34 12 14 35 36 13 15 19 17 18 16 37 38 20 39 21 40 41 42 43 22 44 22 45 23 24 25 26 29 27 46 28 47 28 48 49 1.3598 0.9811 1.2329 1.3692 1.3662 1.444 1.3163 1.3737 1.3434 1.3552 1.5021 1.5022 1.5349 1.0845 1.5007 1.0829 1.0838 1.0833 1.0832 1.388 1.5047 1.0949 1.0971 1.4008 1.3951 1.4915 1.3882 1.3881 1.3915 1.0856 1.087 1.3948 1.0861 1.3949 1.0848 1.0949 1.0947 1.0949 1.3949 1.0875 1.3949 1.0875 1.4469 1.3964 1.3963 1.3948 1.4584 1.3949 1.0878 1.395 1.0869 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 9 9 10 9 10 7 7 8 8 9 6 6 8 8 31 6 6 7 7 33 3 3 4 3 3 5 3 3 3 14 14 35 4 4 10 12 12 15 11 11 17 13 13 16 5 5 15 14 14 20 14 14 21 13 13 13 41 41 42 17 17 22 18 18 22 20 20 21 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 2 1 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 50 10 11 11 12 16 9 30 9 30 30 31 32 31 32 32 33 34 33 34 34 4 6 6 5 12 12 14 35 36 35 36 36 10 13 13 15 19 19 17 18 18 16 37 37 15 38 38 20 39 39 21 40 40 41 42 43 42 43 43 22 44 44 22 45 45 21 23 23 24 25 25 26 29 29 27 46 46 28 47 47 28 48 48 27 49 49 2 24 24 111.8584 107.1995 126.4178 126.3827 104.946 112.2722 118.8141 114.9169 118.806 117.3298 115.6178 119.7969 117.6874 117.5223 117.5988 113.9301 117.7253 118.8705 117.7355 117.7503 114.2784 112.1235 124.7288 123.1475 127.1762 105.1305 127.6933 111.4013 109.3608 108.1577 111.4377 110.7012 105.5668 110.6006 131.624 117.7755 117.2286 123.0556 119.7158 119.5304 119.5222 120.9474 118.9755 121.0381 119.9864 126.0549 114.2651 119.6799 119.5346 121.2015 119.2635 119.5311 121.4219 119.0358 110.2759 111.5588 110.2806 107.8546 108.938 107.8421 119.9904 119.0649 120.9447 119.9907 119.0558 120.953 120.0059 119.9932 120.0009 121.3308 118.8841 119.7851 120.1047 121.6642 118.231 120.1099 120.9722 118.9179 120.0055 121.9161 118.0725 120.0016 120.0135 119.9849 119.9932 120.0269 119.9795 122.41 112.3124 125.2776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 10 10 11 11 9 9 11 11 9 9 9 10 10 10 12 12 9 9 16 16 10 10 9 9 30 30 9 9 30 30 7 7 8 8 30 30 31 31 32 32 3 3 5 5 3 3 35 35 36 36 4 4 10 10 12 12 19 19 12 12 12 15 15 15 11 11 18 18 11 11 17 17 13 13 37 37 14 14 39 39 14 14 40 40 17 17 44 44 18 18 45 45 20 20 21 21 22 22 25 25 22 22 24 24 23 23 29 29 23 23 26 26 23 23 46 46 24 24 47 47 25 25 48 48 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 12 12 10 10 16 16 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 28 28 28 28 2 24 4 6 4 6 5 12 5 12 14 35 36 14 35 36 3 6 10 13 3 12 15 38 31 32 31 32 33 34 33 34 3 4 3 4 3 4 33 34 33 34 4 13 4 13 17 18 17 18 17 18 15 19 15 19 16 37 16 37 41 42 43 41 42 43 20 39 20 39 21 40 21 40 5 38 5 38 22 44 22 44 22 45 22 45 21 23 21 23 20 23 20 23 24 25 24 25 26 29 26 29 27 46 27 46 28 47 28 47 1 2 1 2 28 48 28 48 27 49 27 49 26 49 26 49 -0.0158 -179.9591 -0.0125 179.7984 -179.9388 -0.1278 -179.9524 0.0061 -0.0261 179.9323 89.9131 -33.7153 -148.2092 -89.9994 146.3722 31.8784 0.0132 -179.8012 -0.0091 179.9407 179.9529 0.0036 -0.0096 -179.9824 1.9515 -143.977 145.0475 -0.881 143.8175 -1.288 -3.2808 -148.3864 175.4739 -4.7353 -115.0167 64.7742 32.6275 -147.5817 -142.0623 1.2171 -0.0168 143.2626 0.0018 -179.9558 179.9599 0.0024 89.9972 -89.9963 -147.5623 32.4442 -30.3952 149.6114 -179.9498 -0.0251 -0.003 179.9217 -0.0023 179.9705 -179.9295 0.0432 -119.6152 0.2133 120.0292 60.3077 -179.8638 -60.0479 -179.9945 0.2409 -0.0012 -179.7658 179.9969 -1.2338 0.0036 178.7729 0.0093 179.9808 -179.9637 0.0078 0.0013 -179.9738 179.7705 -0.2046 -0.0062 179.7483 -178.805 0.9496 -0.004 -179.9642 179.9707 0.0105 0.0064 179.9666 -179.7434 0.2168 -89.9801 89.999 90.0597 -89.9612 179.9921 -0.0617 0.0132 179.9594 -179.9885 0.0249 -0.0091 -179.9957 -0.0083 179.0841 -179.9564 -0.8639 149.986 -29.9554 -30.0668 149.9918 0.0001 -179.9453 179.987 0.0416 -0.0007 179.7904 -179.1276 0.6634 0.0048 -179.7863 179.9502 0.159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 19178 LenP2D= 58590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.38D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00275 0.00449 0.00795 0.00883 0.01473 0.01522 0.01571 0.01613 0.01794 0.01943 0.01987 0.01996 0.02012 0.02111 0.02124 0.02136 0.02139 0.02153 0.02155 0.02158 0.02160 0.02164 0.02174 0.02177 0.02181 0.02194 0.02201 0.02217 0.02227 0.02232 0.02278 0.02312 0.02387 0.02568 0.02657 0.03137 0.03205 0.03357 0.03492 0.03626 0.03860 0.05566 0.06715 0.07303 0.07332 0.07719 0.10148 0.10399 0.10714 0.10869 0.13758 0.14874 0.15498 0.15812 0.15991 0.15997 0.15999 0.16001 0.16002 0.16003 0.16006 0.16006 0.16038 0.16063 0.16067 0.16217 0.16553 0.17122 0.21372 0.21980 0.22021 0.22469 0.22596 0.23065 0.23172 0.24162 0.24468 0.24474 0.24817 0.24901 0.24960 0.24985 0.25107 0.25213 0.25340 0.25747 0.26937 0.27870 0.28285 0.29620 0.31495 0.32078 0.33404 0.34060 0.34253 0.34257 0.34274 0.34302 0.34819 0.35075 0.35106 0.35142 0.35190 0.35268 0.35273 0.35307 0.35327 0.35352 0.35434 0.35556 0.35615 0.35652 0.35696 0.36462 0.37859 0.38806 0.39718 0.39969 0.40962 0.42483 0.42664 0.43131 0.44057 0.44727 0.45655 0.45986 0.46328 0.46467 0.46486 0.46725 0.46928 0.46970 0.47320 0.49005 0.49502 0.50549 0.51095 0.51587 0.52900 0.54887 0.56812 0.61195 0.90134 RFO step: Lambda=-1.35785053D-07. 1 2 3 0.00160452 0.00000111 0.00000000 0.00000077 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.66583 1.88057 2.36945 2.66985 2.65329 2.78218 2.55884 2.66166 2.55186 2.58834 2.91076 2.93975 2.78684 2.06485 2.88065 2.06576 2.06699 2.06560 2.06674 2.71101 2.88240 2.09173 2.09339 2.67574 2.68544 2.85890 2.67724 2.67368 2.68536 2.07064 2.06969 2.65804 2.07039 2.66659 2.07362 2.09022 2.08177 2.09014 2.68267 2.07103 2.67891 2.07127 2.82370 2.70749 2.68335 2.68734 2.82211 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0.03390 0.01953 3.12521 0.03301 -3.13014 -3.01323 0.10681 2.81261 -0.37228 -0.42605 2.67224 0.01461 3.13716 -3.09056 0.03198 0.00166 3.13448 -3.11793 0.01489 -0.02537 3.12503 3.13536 0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.007993 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.392624e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 50 29 9 10 11 9 12 10 16 7 8 9 30 8 31 32 33 34 12 14 35 36 13 15 19 17 18 16 37 38 20 39 21 40 41 42 43 22 44 22 45 23 24 25 26 29 27 46 28 47 28 48 49 1.4107 0.9952 1.2539 1.4128 1.4041 1.4723 1.3541 1.4085 1.3504 1.3697 1.5403 1.5556 1.4747 1.0927 1.5244 1.0932 1.0938 1.0931 1.0937 1.4346 1.5253 1.1069 1.1078 1.4159 1.4211 1.5129 1.4167 1.4149 1.421 1.0957 1.0952 1.4066 1.0956 1.4111 1.0973 1.1061 1.1016 1.1061 1.4196 1.0959 1.4176 1.0961 1.4942 1.4327 1.42 1.4221 1.4934 1.4109 1.0954 1.4081 1.0931 1.4138 1.0956 1.0949 -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 = -0.0001|-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 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 29 9 9 10 9 10 7 7 8 8 9 6 6 8 8 31 6 6 7 7 33 3 3 4 3 3 5 3 3 3 14 14 35 4 4 10 12 12 15 11 11 17 13 13 16 5 5 15 14 14 20 14 14 21 13 13 13 41 41 42 17 17 22 18 18 22 20 20 21 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 2 1 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 50 10 11 11 12 16 9 30 9 30 30 31 32 31 32 32 33 34 33 34 34 4 6 6 5 12 12 14 35 36 35 36 36 10 13 13 15 19 19 17 18 18 16 37 37 15 38 38 20 39 39 21 40 40 41 42 43 42 43 43 22 44 44 22 45 45 21 23 23 24 25 25 26 29 29 27 46 46 28 47 47 28 48 48 27 49 49 2 24 24 108.2379 106.657 129.4653 123.877 105.2816 113.3068 119.362 117.2117 118.3499 115.3439 115.693 115.6048 117.1477 117.3593 118.8504 115.7362 116.7461 115.4335 120.5436 116.9553 115.5519 112.2921 122.8042 124.8533 126.8168 105.644 127.5392 113.8506 109.8825 104.8853 109.7718 110.9435 107.2209 110.1252 131.4989 118.3759 115.0326 121.7602 123.2072 121.2339 120.0607 118.7054 121.7529 119.6419 118.6052 123.9924 115.6996 120.308 120.5763 119.5833 119.8292 120.7423 119.7237 119.524 111.1541 110.37 111.1252 108.4895 107.1238 108.4597 120.8933 119.7139 119.3927 120.6025 119.8452 119.4798 118.4115 121.0225 120.5292 123.6518 118.3323 117.9497 120.0053 121.7159 118.0449 121.6942 118.419 119.855 120.9278 118.4941 120.5665 119.9459 119.7966 120.2485 119.4273 120.0803 120.4905 120.5363 111.7595 127.6592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 50 50 10 10 11 11 9 9 11 11 9 9 9 10 10 10 12 12 9 9 16 16 10 10 9 9 30 30 9 9 30 30 7 7 8 8 30 30 31 31 32 32 3 3 5 5 3 3 35 35 36 36 4 4 10 10 12 12 19 19 12 12 12 15 15 15 11 11 18 18 11 11 17 17 13 13 37 37 14 14 39 39 14 14 40 40 17 17 44 44 18 18 45 45 20 20 21 21 22 22 25 25 22 22 24 24 23 23 29 29 23 23 26 26 23 23 46 46 24 24 47 47 25 25 48 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 29 29 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 12 12 10 10 16 16 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 28 28 28 2 24 4 6 4 6 5 12 5 12 14 35 36 14 35 36 3 6 10 13 3 12 15 38 31 32 31 32 33 34 33 34 3 4 3 4 3 4 33 34 33 34 4 13 4 13 17 18 17 18 17 18 15 19 15 19 16 37 16 37 41 42 43 41 42 43 20 39 20 39 21 40 21 40 5 38 5 38 22 44 22 44 22 45 22 45 21 23 21 23 20 23 20 23 24 25 24 25 26 29 26 29 27 46 27 46 28 47 28 47 1 2 1 2 28 48 28 48 27 49 27 49 26 49 26 -0.9913 176.7497 -0.0336 177.4985 179.6766 -2.7913 -179.9516 -0.0162 0.3179 -179.7467 56.2021 -67.3842 177.6624 -124.1324 112.2814 -2.672 0.0687 -177.4034 -0.0782 180.0117 179.8691 -0.0524 0.1424 -179.8679 -1.176 -143.0695 146.8881 4.9947 139.5106 -1.2489 -3.682 -144.4414 164.7205 -18.0623 -126.8779 50.3392 16.1896 -166.5932 -149.1302 0.4046 -1.6439 147.8909 0.0589 -180.0176 179.9936 -0.0829 36.4999 -143.489 160.1461 -19.8427 -81.5311 98.48 -179.9727 0.0074 0.1232 -179.8967 -0.0425 179.9801 179.9778 0.0003 -120.2994 0.1254 120.4936 59.6791 -179.8962 -59.5279 -178.0499 0.7315 1.9392 -179.2795 178.8383 -0.0032 -1.1509 180.0076 -0.1007 179.9101 179.877 -0.1122 -0.3643 179.5015 -179.1426 0.7231 -1.2259 -178.1125 177.618 0.7314 -1.9888 -179.7941 178.1451 0.3397 2.773 -179.4104 179.6709 -2.5125 -54.5816 122.3944 127.6594 -55.3646 174.5435 -11.1217 -2.4433 171.8914 -176.0409 1.9039 1.1097 179.0545 1.8866 -179.3433 -172.6537 6.1164 161.1403 -21.3175 -24.418 153.1241 0.8366 179.7502 -177.0792 1.8344 0.0898 179.5858 -178.6549 0.8411 -1.4454 179.0607 179.646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.27569999999974 AuxInfo=1/0/N:19,27,28,25,26,17,18,20,21,7,8,15,16,11,13,14,22,6,23,24,12,9,10,29,5,4,3,1,2/E:(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.1/rA:50OO1NN2N2CCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s4s6;s3s5;s3;s4s10;s12;s11;s13;s5s15;s14;s14;s13;s17;s18;s20s21;s22;s23;s23;s24;s25;s26s27;s1s2s24;s6;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272906 0.000000 7.389138 5.424615 0.000000 7.942833 6.012278 2.228170 0.000000 7.616833 6.184903 2.426789 3.573252 0.000000 8.046000 5.813580 2.573897 2.509515 4.943976 0.000000 8.800425 6.601497 3.896926 2.987898 6.118539 1.502126 0.000000 7.451135 5.227891 3.672292 3.252969 5.930106 1.502241 1.500690 0.000000 7.670949 5.583235 1.369208 1.316264 3.511099 1.534850 2.614296 2.614286 0.000000 7.488707 5.778847 1.366164 2.270511 1.343434 3.687351 4.792195 4.676989 2.201678 0.000000 7.409416 5.453264 1.443985 3.616763 3.035891 3.102444 4.593027 4.163888 2.511439 2.508353 0.000000 7.823521 6.113671 2.186981 1.373659 2.451869 3.622564 4.332307 4.445975 2.133574 1.388009 3.597810 0.000000 8.297377 6.862595 3.505980 2.530906 2.867643 4.965275 5.496088 5.679176 3.516498 2.387668 4.848472 1.400803 0.000000 6.124957 4.228233 2.436174 4.383741 3.679693 3.715406 5.164166 4.300390 3.323420 3.321379 1.504714 4.370367 5.551690 0.000000 8.407839 7.212064 4.031001 3.721862 2.447972 5.978615 6.706071 6.773064 4.455090 2.685951 5.148550 2.386774 1.395058 5.784323 0.000000 8.064247 6.869272 3.561488 4.057487 1.355198 5.907415 6.902267 6.815746 4.389915 2.240855 4.366392 2.710220 2.400672 4.954466 1.391493 0.000000 5.571680 4.081303 3.262205 5.180753 3.562712 4.983112 6.403857 5.497877 4.337912 3.672355 2.500064 4.838793 5.782954 1.388186 5.713250 4.709395 0.000000 5.838741 3.771795 3.262052 4.804748 4.922526 3.534002 4.827710 3.704378 3.673270 4.335787 2.499916 5.127937 6.384508 1.388134 6.819671 6.149115 2.415758 0.000000 9.007400 7.645500 4.726472 3.134726 4.358653 5.629941 5.783601 6.142789 4.379261 3.785155 6.139736 2.542816 1.491470 6.824577 2.496689 3.768406 7.134352 7.499016 0.000000 4.569587 3.408194 4.490415 6.203320 4.759543 5.887181 7.220026 6.103381 5.400231 4.881857 3.781875 5.922231 6.795162 2.404504 6.710917 5.762954 1.394842 2.789717 8.067284 0.000000 4.891672 3.030630 4.490355 5.892948 5.847532 4.723932 5.867238 4.554696 4.882396 5.398765 3.781809 6.160827 7.314061 2.404478 7.675012 6.989105 2.789653 1.394914 8.391612 2.416077 0.000000 4.162108 2.806954 4.992353 6.513315 5.779529 5.779249 6.988191 5.701686 5.627746 5.626893 4.281088 6.507128 7.496642 2.776374 7.626786 6.822432 2.415836 2.415939 8.651006 1.394860 1.394903 0.000000 3.593902 2.963656 6.397881 7.786770 7.061734 7.051678 8.154916 6.777098 6.966760 6.966193 5.728037 7.782804 8.691576 4.223323 8.784212 8.007831 3.739563 3.739729 9.782146 2.461133 2.461265 1.446949 0.000000 2.341328 2.392509 6.983262 8.058098 7.547928 7.550698 8.503908 7.075471 7.415731 7.415484 6.563845 8.052609 8.833113 5.091492 8.955539 8.332897 4.590713 4.591310 9.784695 3.334677 3.335414 2.478899 1.396422 0.000000 4.713370 4.336723 7.389337 8.948989 8.045527 8.016776 9.158128 7.800953 8.028358 8.027578 6.517778 8.948032 9.897855 5.047713 9.933268 9.050747 4.550398 4.550371 11.049131 3.301401 3.301241 2.448506 1.396307 2.415951 0.000000 2.712402 3.560268 8.378013 9.412530 8.880250 8.874815 9.767933 8.309823 8.791339 8.791177 7.934594 9.408819 10.140900 6.449854 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4.304718 4.962418 2.547619 5.944613 7.270909 1.414850 7.600819 6.796143 2.436075 0.000000 10.379775 8.997495 4.815800 3.154034 4.448420 5.651963 5.874230 6.043154 4.438531 3.856261 6.245936 2.559049 1.512865 7.137913 2.581292 3.886659 6.927656 8.458239 0.000000 4.410264 3.071078 4.329799 5.565268 5.804007 4.359158 5.564667 4.316911 4.594317 5.247002 3.856073 5.909929 7.069767 2.452130 7.482770 6.910886 1.406572 2.812265 8.069191 0.000000 5.530857 3.784826 4.897080 6.558854 6.611632 4.726006 5.926986 5.099931 5.286409 6.105412 3.850509 6.991522 8.309136 2.456446 8.685790 7.922162 2.816905 1.411099 9.424466 2.437208 0.000000 4.382137 2.976172 5.149848 6.542672 6.784571 4.897441 6.031473 4.903187 5.412344 6.240541 4.381029 6.988230 8.234480 2.856139 8.652199 7.993941 2.458492 2.457145 9.260623 1.419606 1.417618 0.000000 3.727558 3.048414 6.603385 7.837262 8.211394 6.123117 7.075952 5.860244 6.760933 7.670596 5.875199 8.345588 9.561271 4.350373 10.004487 9.380465 3.829734 3.826125 10.512536 2.536629 2.528724 1.494238 0.000000 2.404636 2.467885 7.266462 8.129794 8.992500 6.412115 7.114475 5.798789 7.175381 8.316069 6.772339 8.781530 9.963664 5.281996 10.545589 10.087589 4.562741 4.920096 10.746844 3.215579 3.707142 2.580347 1.432743 0.000000 4.839829 4.427584 7.586345 9.035487 9.002190 7.340722 8.364687 7.212433 7.914413 8.620057 6.670480 9.435203 10.633670 5.176153 10.947611 10.190824 4.816096 4.453098 11.675497 3.616635 3.108119 2.502596 1.419970 2.444616 0.000000 2.739754 3.654685 8.677382 9.508559 10.337993 7.802165 8.423839 7.105684 8.584966 9.700427 8.158376 10.156959 11.306092 6.653397 11.871004 11.409783 5.919910 6.214809 12.056570 4.537430 4.915664 3.865964 2.472422 1.422081 2.810025 0.000000 5.015814 5.176634 8.942700 10.288052 10.347406 8.571377 9.490472 8.289890 9.204824 9.960592 8.069743 10.724430 11.899741 6.566641 12.230859 11.503449 6.119038 5.845723 12.889380 4.834639 4.475737 3.815774 2.472232 2.833586 1.410860 2.436697 0.000000 4.143694 4.869087 9.429755 10.501447 10.955864 8.778200 9.521966 8.247409 9.504463 10.448040 8.732219 11.050763 12.206127 7.206945 12.654280 12.062908 6.587962 6.609350 13.063272 5.210191 5.232858 4.353438 2.862725 2.462362 2.445534 1.408062 1.413770 0.000000 1.410697 1.253859 6.792782 7.268763 8.692318 5.564418 6.036032 4.680113 6.432231 7.839108 6.572831 8.080226 9.249583 5.210409 9.997965 9.724883 4.418780 5.081541 9.871102 3.275313 4.133543 3.055700 2.555904 1.493395 3.828338 2.499908 4.319760 3.803232 0.000000 6.496494 4.239295 2.738443 3.426904 5.194083 1.092673 2.259587 2.251484 2.183121 4.077809 2.808369 4.361862 5.767721 2.745911 6.606914 6.341815 3.350531 3.118825 6.574740 4.102259 3.930633 4.356840 5.609697 6.054062 6.728559 7.444325 7.990642 8.309167 5.386336 0.000000 7.533197 5.705269 4.139799 2.678701 6.133529 2.241178 1.093154 2.247293 2.752268 4.791563 5.146271 4.062080 5.068738 5.469508 6.363066 6.773794 5.577087 6.182341 5.124831 6.329185 6.883875 6.942266 8.017226 8.028888 9.323045 9.333865 10.455921 10.465166 6.901146 3.135747 0.000000 7.006916 4.988937 4.678174 4.049341 7.008820 2.259748 1.093806 2.264777 3.497235 5.715863 5.207361 5.380378 6.582739 5.245483 7.752088 7.900306 5.565790 5.534952 6.860285 6.088319 6.077190 6.323355 7.281046 7.300135 8.524566 8.558947 9.608744 9.630981 6.240657 2.540468 1.851974 0.000000 4.516746 2.544345 4.440605 4.216055 6.753112 2.268336 2.282993 1.093068 3.480649 5.542558 4.790117 5.404714 6.655461 4.162035 7.708894 7.719225 3.897008 4.513779 7.095337 3.983468 4.604644 4.334313 5.105415 4.926121 6.471266 6.189869 7.467477 7.351646 3.765738 2.516104 3.172665 2.607846 0.000000 5.372885 3.830290 3.895013 2.924919 5.868074 2.253330 2.243047 1.093669 2.743326 4.607358 4.755451 4.105935 5.171184 4.493460 6.326570 6.586243 3.991648 5.332206 5.431672 4.430244 5.681619 5.269262 6.184912 6.030330 7.564294 7.299068 8.603255 8.489418 4.858143 3.122967 2.522520 3.153134 1.849912 0.000000 8.310789 6.159138 2.121614 4.161626 3.708004 3.273026 4.649706 4.689391 2.990725 3.207260 1.106895 4.254745 5.521386 2.166565 5.800459 5.028911 3.444705 2.643664 6.769927 4.599273 4.041161 4.856458 6.321465 7.249288 7.058854 8.627165 8.460033 9.165742 7.052975 2.702938 5.183222 5.004231 5.044254 5.236924 0.000000 8.505927 6.617875 2.057343 4.323577 2.502308 4.192114 5.685257 5.406553 3.423086 2.541792 1.107773 3.918340 4.970153 2.182119 4.896933 3.859965 3.036851 3.140124 6.397868 4.326611 4.401043 4.904506 6.375577 7.376472 7.019891 8.718547 8.417677 9.182312 7.318054 3.914779 6.085331 6.280150 5.818274 5.642738 1.782811 0.000000 11.621438 10.224258 5.178068 4.717106 3.428079 7.024934 7.744686 7.747585 5.567646 3.792933 6.258381 3.400144 2.181816 7.321967 1.095734 2.170469 7.212372 8.672335 2.809093 8.465613 9.743494 9.670285 10.996834 11.513573 11.927087 12.814495 13.189612 13.598729 10.957875 7.682689 7.239817 8.718382 8.703390 7.235996 6.866221 5.912819 0.000000 11.374286 9.862700 4.532884 5.237698 2.092045 6.934086 8.050257 7.917191 5.507523 3.258711 5.072921 3.864269 3.470794 6.166182 2.188538 1.095233 6.267485 7.394957 4.767884 7.552338 8.511766 8.605818 9.971907 10.756196 10.672522 12.043747 11.973115 12.607254 10.504784 7.267753 7.857324 8.937417 8.707189 7.621558 5.687958 4.351798 2.498401 0.000000 5.906053 4.449054 2.688281 3.852145 3.827521 3.594828 4.934713 3.896632 3.139778 3.253612 2.770956 3.894566 4.958533 2.177173 5.320938 4.824614 1.095605 3.430318 6.036639 2.170687 3.912499 3.447822 4.705883 5.275047 5.719433 6.596950 6.960908 7.339335 4.973792 3.728679 5.394800 5.744180 4.141312 3.725542 3.801616 3.096216 6.296710 5.540395 0.000000 7.383660 5.318440 4.052467 6.001238 5.701915 4.308225 5.598239 5.288358 4.669025 5.276937 2.747613 6.310972 7.638603 2.178404 7.929299 7.071141 3.433193 1.097313 8.853484 3.909474 2.172873 3.446203 4.699925 5.816409 5.170239 7.061072 6.529775 7.372476 5.991473 3.344466 6.456833 5.681479 5.129379 6.006472 2.403397 3.281963 9.001214 7.631073 4.340905 0.000000 10.473830 9.301519 5.502478 3.912426 4.956841 6.360929 6.597366 6.572242 5.169544 4.495474 6.902101 3.290604 2.172550 7.667560 2.911562 4.253555 7.274978 9.031969 1.106096 8.329154 9.908410 9.603822 10.783356 10.950808 11.943403 12.204646 13.102993 13.220981 10.077257 7.307115 5.874678 7.625651 7.577799 5.819474 7.541931 6.994189 2.879314 5.020660 6.296409 9.522817 0.000000 9.801206 8.410568 4.746934 2.703637 4.940642 5.071523 5.060199 5.305821 4.057057 4.074642 6.218136 2.647165 2.159300 7.002334 3.477011 4.641942 6.779616 8.260937 1.101627 7.845339 9.165919 8.985748 10.191946 10.323843 11.424816 11.627221 12.611296 12.703507 9.339035 6.070511 4.227260 6.029098 6.372419 4.691252 6.684830 6.556862 3.866250 5.616026 5.957632 8.668880 1.791614 0.000000 11.420075 9.967445 5.502753 3.914243 4.955292 6.378227 6.518517 6.880908 5.171113 4.494894 6.900479 3.291355 2.172155 7.929884 2.910132 4.252222 7.848932 9.216484 1.106052 9.043074 10.261137 10.192797 11.484391 11.758498 12.630457 13.086683 13.872620 14.082682 10.883177 7.264816 5.693482 7.429405 7.957094 6.352177 7.309649 7.003505 2.877135 5.019548 6.996711 9.514230 1.779670 1.791243 0.000000 3.890847 3.107899 4.987073 5.919239 6.282156 4.961964 6.030426 4.639349 5.137703 5.736218 4.732136 6.246532 7.286511 3.441960 7.714093 7.250763 2.169725 3.908177 8.176312 1.095942 3.431294 2.177964 2.746957 3.043616 3.840623 4.230527 4.845253 5.003072 3.030685 4.889470 6.715935 6.627476 4.295403 4.529331 5.562320 5.139032 8.630254 7.882534 2.494800 5.005409 8.298099 7.950333 9.207793 0.000000 5.898866 4.264265 5.840102 7.501507 7.573214 5.506229 6.590245 5.862360 6.196053 7.085332 4.721740 7.983080 9.322256 3.445984 9.700858 8.906420 3.912808 2.175311 10.433482 3.432497 1.096067 2.177225 2.736812 3.908153 2.959174 4.922716 4.199838 5.049909 4.512777 4.609212 7.600911 6.579585 5.259981 6.539888 4.722489 5.255046 10.765314 9.470435 5.008405 2.497341 10.952335 10.145651 11.243675 4.339825 0.000000 5.821208 5.134723 7.406802 9.079242 8.663603 7.450233 8.601009 7.546138 7.911220 8.410477 6.336628 9.362165 10.554114 4.923589 10.753645 9.879620 4.771287 4.103668 11.698067 3.787936 2.889220 2.673941 2.167185 3.434372 1.095390 3.904980 2.174642 3.437065 4.714135 6.760605 9.550432 8.770085 6.901101 7.938123 6.675980 6.562313 11.732082 10.282519 5.712255 4.701909 12.006909 11.524577 12.610110 4.202795 2.669138 0.000000 2.343644 3.877518 9.283624 9.886835 10.996495 8.218678 8.674908 7.339453 9.053128 10.284660 8.897492 10.611430 11.725474 7.425617 12.371771 12.016960 6.615225 7.072845 12.359545 5.259323 5.825994 4.742378 3.452794 2.168013 3.902933 1.093076 3.433246 2.177809 2.672418 7.958374 9.543209 8.796227 6.397588 7.464805 9.380411 9.510754 13.292261 12.695196 7.198494 7.932320 12.462320 11.869048 13.403840 4.826689 5.865255 4.997913 0.000000 6.081603 6.251610 9.728665 11.198089 11.016129 9.495658 10.465027 9.301424 10.087760 10.723796 8.759524 11.568956 12.733511 7.293752 12.984459 12.177929 6.935109 6.497179 13.780327 5.715403 5.165173 4.675817 3.458038 3.929108 2.174164 3.432665 1.095573 2.181636 5.414481 8.862700 11.439445 10.564364 8.495804 9.633971 9.114157 9.020615 13.933166 12.577540 7.788434 7.085619 13.996635 13.546887 14.749934 5.766249 4.771157 2.500753 4.345116 0.000000 4.767008 5.791827 10.514899 11.543748 12.018114 9.824289 10.513136 9.231264 10.569418 11.519537 9.825586 12.102338 13.238830 8.300387 13.687417 13.106403 7.661479 7.690568 14.067442 6.275015 6.305879 5.447834 3.957600 3.452704 3.440837 2.174142 2.183667 1.094905 4.670680 9.367906 11.451774 10.597426 8.311043 9.449829 10.257035 10.263422 14.616296 13.636702 8.383715 8.429932 14.191453 13.697626 15.098814 6.000741 6.063224 4.345621 2.512760 2.521219 0.000000 0.995155 2.363124 7.741416 7.646497 9.636110 6.212606 6.275487 4.933423 7.092902 8.658483 7.849064 8.584945 9.621037 6.659906 10.530440 10.509344 5.745413 6.756338 9.957269 4.798943 5.981351 4.915425 4.485856 3.257885 5.694192 3.707688 5.960916 5.115212 1.964464 6.322101 6.963950 6.504967 4.095542 4.861716 8.365509 8.647815 11.411971 11.365591 6.016227 7.656291 10.053776 9.303117 10.981103 4.309910 6.405534 6.631393 3.259216 7.035700 5.724908 0.000000 0.3517205 0.0797898 0.0732818 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= 315 315 316 317 317 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 23436 NPrTT= 120967 LenC2= 18847 LenP2D= 57509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.58D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 314 314 314 315 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1239.71356921211 -1239.72716294089 -0.013593728780 -1240.01986369594 -0.292700755057 -1239.03732134128 0.982542354662 -1240.10491723604 -1.067595894759 -1240.18724840394 -0.082331167897 -1240.19453509819 -0.007286694254 -1240.19517018748 -0.000635089284 -1240.19532273150 -0.000152544025 -1240.19533067931 -0.000007947809 -1240.19538811316 -0.000057433850 -1240.19540271940 -0.000014606239 -1240.19539898766 0.000003731745 -1240.19540311818 -0.000004130529 -1240.19540328433 -0.000000166145 -1240.19540328678 -0.000000002453 -1240.19540328682 -0.000000000039 -1240.19540328684 -0.000000000014 -1240.19540328689 -0.000000000057 -1240.19540329 19 1.236253312438e+03 -8.054422064833e+03 2.995286571041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07459458e+00 -2.00853365e-01 6.24001970e-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 49 50 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018367060 0.024358298 -0.013265801 -0.031817137 -0.012700868 -0.007778760 0.011087885 -0.016564025 0.020163590 -0.022217358 -0.006979957 -0.033253668 0.004264927 0.000259422 0.006290517 -0.014421876 0.041079723 0.025341382 -0.016093929 -0.010631028 -0.012658979 0.020626114 -0.006175954 -0.015996470 0.012079980 -0.060771321 -0.009872447 0.012022079 0.014866301 0.022498802 0.003461883 0.000148327 0.014560897 -0.020395099 0.020555206 -0.019877110 -0.011101337 -0.000498456 -0.015134053 -0.019904355 -0.005382150 0.010306362 -0.001341113 0.000239827 -0.001601311 0.010605358 0.016699413 0.023240461 0.004853797 0.012875457 0.004822961 0.010528161 -0.010270395 -0.004738164 -0.002007854 -0.008158373 -0.006707804 -0.002083163 0.009664948 0.005088204 -0.002331330 -0.012551247 -0.001155721 -0.009691874 -0.001642617 0.002528040 0.006808465 -0.004789378 0.003862010 0.009796450 0.006815110 -0.006956453 0.006277335 -0.003026885 0.007967717 0.017945185 0.003425038 -0.005517455 0.008639633 -0.002333046 0.007408183 0.010354526 0.001469712 -0.004457973 -0.000080110 -0.007309738 0.008762501 0.003639181 -0.000870762 0.007201411 -0.004934685 0.006327318 -0.000161271 -0.002184006 -0.006452660 0.002728879 0.007016732 -0.004317656 0.000158661 0.001740622 0.006343101 -0.002096228 -0.000672502 -0.006298874 -0.001657728 -0.001293510 0.005570544 0.002239331 -0.002713913 0.004545180 -0.001456457 0.000356795 0.006130672 0.003589404 -0.006276653 0.002867890 0.002409371 -0.004767452 -0.004996491 -0.001147328 -0.000553149 0.005605790 -0.004907745 0.000397784 -0.004646229 -0.001833760 -0.006718633 0.003386392 -0.000335705 0.004672033 0.004156813 0.000053424 0.004758155 -0.001509646 -0.003376966 -0.004724520 -0.001474999 0.003356302 -0.003900163 0.003263105 -0.004463266 0.004847092 -0.001519013 0.004381404 0.005995650 0.000935074 -0.001977905 -0.008917159 0.000283105 -0.006573283 0.060771321 0.011516954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.23182463222 -1240.23184918398 -0.000024551762 -1240.23184875111 0.000000432871 -1240.23184932432 -0.000000573216 -1240.23184935880 -0.000000034474 -1240.23184937255 -0.000000013749 -1240.23184937329 -0.000000000749 -1240.23184937344 -0.000000000142 -1240.23184937336 0.000000000080 -1240.23184937 9 1.234164019916e+03 -7.966043875553e+03 2.952195543675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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 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-0.033443 -0.019090 -0.012382 0.002543 0.034675 0.075767 0.080699 0.086157 0.089839 0.093768 0.096559 0.101093 0.102237 0.108289 0.111385 0.117148 0.122460 0.124409 0.126009 0.128845 0.133412 0.136724 0.138211 0.143973 0.150847 0.154039 0.155570 0.160285 0.162123 0.169594 0.175301 0.179388 0.186048 0.191815 0.195898 0.197345 0.200160 0.206514 0.209548 0.215476 0.220719 0.226215 0.233119 0.239217 0.245424 0.251531 0.253468 0.254785 0.257314 0.260143 0.268153 0.268579 0.273845 0.276959 0.283339 0.287165 0.288480 0.292425 0.295833 0.298825 0.301137 0.308819 0.312003 0.314124 0.323396 0.329435 0.330691 0.339059 0.340316 0.343313 0.349252 0.353430 0.356217 0.357570 0.362129 0.365664 0.366148 0.374231 0.375451 0.383476 0.385840 0.388882 0.391046 0.392926 0.396843 0.402415 0.406783 0.410480 0.412769 0.414607 0.420102 0.425165 0.429958 0.431246 0.438140 0.444184 0.449184 0.457607 0.462100 0.465317 0.469586 0.477016 0.482564 0.487213 0.493235 0.496614 0.507473 0.520093 0.525507 0.529246 0.538183 0.549217 0.558323 0.569169 0.578534 0.583980 0.602643 0.607105 0.611466 0.617387 0.620638 0.622771 0.629011 0.632383 0.646624 0.651735 0.660931 0.666035 0.669872 0.679172 0.693017 0.704250 0.708837 0.720000 0.735775 0.742445 0.747218 0.765807 0.775847 0.791802 0.808326 0.816381 0.836965 0.841407 0.846604 0.887276 0.891324 0.907355 0.908814 0.916080 0.923006 0.927586 0.936754 0.947326 0.955077 0.963896 0.979405 0.983760 0.997857 1.000469 1.019699 1.026258 1.029648 1.044572 1.052872 1.062141 1.075990 1.078776 1.100929 1.108672 1.120960 1.127241 1.134460 1.143080 1.165553 1.174931 1.186734 1.200225 1.207004 1.209044 1.221500 1.224252 1.245795 1.276945 1.292600 1.309277 1.344879 1.364331 1.372950 1.390783 1.435337 1.462720 1.476404 1.495539 1.520596 1.588066 1.616303 1.761331 22.266444 22.360955 22.428394 22.467707 22.484710 22.534285 22.548604 22.560166 22.563944 22.579281 22.583700 22.612965 22.633537 22.640247 22.645988 22.660167 22.666068 22.671281 22.683433 22.699876 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13237 0.85937 0.95293 0.89500 1.20463 1.24329 0.99478 0.43866 0.48726 0.22762 1.13253 0.85913 0.97374 0.87049 1.04735 1.02990 1.29868 0.23465 0.33404 0.45377 1.15919 0.83094 0.82232 0.73921 1.03950 1.05435 0.99291 0.24389 0.23371 0.10710 1.15977 0.83027 0.88242 0.77220 0.91634 0.90930 1.09224 0.09712 0.13078 0.30494 1.15971 0.83039 0.88230 0.73932 0.96782 0.89684 1.07410 0.16219 0.09020 0.22496 1.17416 0.81420 0.72757 0.58854 0.91623 0.90450 0.85881 0.12966 0.15165 0.02840 1.17424 0.81434 0.73391 0.60572 0.92105 0.89775 0.85573 0.16110 0.17159 0.15505 1.17427 0.81429 0.73781 0.60673 0.91797 0.91332 0.83205 0.18175 0.17821 0.12921 1.17445 0.81403 0.78019 0.29224 0.87196 0.86236 0.79935 0.03365 0.04528 0.06407 1.17427 0.81397 0.76505 0.28088 0.84331 0.83767 0.91630 0.11302 0.07255 0.17143 1.17424 0.81416 0.72656 0.71494 0.84091 0.96894 0.85499 0.08455 0.24853 0.14703 1.17429 0.81383 0.75743 0.39640 0.89432 0.86103 0.85870 0.03368 0.08995 0.18633 1.17442 0.81389 0.75694 0.43180 0.84338 0.82971 0.89520 0.04412 0.03625 -0.11655 1.17439 0.81397 0.75580 0.40035 0.88831 0.86729 0.82934 -0.12406 -0.14934 0.02831 1.17435 0.81405 0.74718 0.55599 0.87479 0.86043 0.89047 0.19987 0.19751 -0.02764 1.17442 0.81417 0.76464 0.50770 0.81965 0.83128 0.92912 0.17127 0.18117 0.17924 1.17436 0.81398 0.75017 0.56409 0.92584 0.87033 0.82382 0.11182 0.16703 0.16113 1.17437 0.81402 0.74711 0.57542 0.91543 0.87226 0.83142 0.10353 0.19606 0.23162 1.17417 0.81431 0.72251 0.72915 0.91257 0.93665 0.88945 0.21210 0.23827 0.18514 1.17439 0.81392 0.75199 0.56795 0.91069 0.87437 0.82470 0.06011 0.18234 0.22523 1.17438 0.81399 0.75030 0.56742 0.92376 0.86882 0.82054 0.12993 0.16346 0.18609 1.17434 0.81387 0.75246 0.45985 0.89483 0.87092 0.83856 -0.13690 -0.09475 0.07876 1.17438 0.81375 0.75494 0.47197 0.91994 0.75421 0.91288 -0.11518 0.21180 -0.16588 1.17432 0.81385 0.74833 0.49025 0.90453 0.81403 0.89429 -0.06718 0.22557 -0.07523 1.17439 0.81398 0.75353 0.55534 0.91289 0.76037 0.93951 0.03248 0.24091 0.20422 1.17441 0.81397 0.75567 0.56970 0.90702 0.73261 0.96298 0.03689 0.22386 0.15305 1.17444 0.81411 0.75849 0.53048 0.92703 0.73761 0.93192 0.06899 0.23295 0.05127 1.17440 0.81414 0.75449 0.53792 0.93856 0.75870 0.91220 0.13796 0.24068 -0.03834 1.17464 0.81374 0.80248 0.28345 0.84786 0.75397 0.83421 0.14061 0.15337 0.12322 0.51663 0.22481 0.50912 0.23049 0.51395 0.24997 0.51021 0.20034 0.51151 0.24809 0.51258 0.25015 0.50263 0.22418 0.51406 0.26049 0.51717 0.24816 0.51458 0.23591 0.51590 0.25187 0.50694 0.26329 0.50744 0.22490 0.50688 0.26238 0.51615 0.24217 0.51578 0.24120 0.51475 0.22920 0.51163 0.21144 0.51509 0.24989 0.51489 0.24722 0.47265 0.14368 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.435911 -0.234282 -0.223108 -0.095381 -0.027827 -0.293716 -0.490480 -0.485608 0.262418 0.011542 -0.574848 -0.065960 0.290840 0.515637 -0.287012 -0.372640 -0.362577 -0.461231 -0.814322 -0.385690 -0.398674 0.348063 0.267205 0.077252 -0.387612 -0.330148 -0.227296 -0.230710 0.072442 0.258563 0.260395 0.236082 0.289452 0.240406 0.237270 0.273186 0.225445 0.234677 0.249507 0.232231 0.229764 0.267654 0.230739 0.241679 0.243025 0.256041 0.276932 0.235023 0.237896 0.383666 0.00000 1.43959397e+00 -1.21088123e-01 1.94943262e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6591 -0.3078 0.0495 3.6723 -146.3325 -164.3889 -159.9136 -5.9645 2.7243 -6.5890 10.5458 -7.5106 -3.0352 -5.9645 2.7243 -6.5890 165.2699 46.4462 -42.5026 -29.2320 75.9266 4.0568 62.2218 0.6275 10.2267 6.0127 -13596.7268 -1662.1346 -2506.4418 492.2203 582.6862 792.6746 -248.7862 305.7741 -266.6593 -2826.4613 -2930.7758 -709.1178 -69.9044 120.2075 231.8013 0 -1240.2318494 5.247E-9 2.808E-5 7.8405493,-5.5839268,-2.2566225,-4.4344698,2.0254591,-4.8987524 C01 [X(C24H21N3O2)] 1.439594 -0.1210881 0.0194943 @ 0.000004055 -0.000009744 -0.000048634 0.000051700 0.000009514 -0.000003802 0.000034941 0.000070556 -0.000012988 0.000033136 -0.000074700 0.000058620 -0.000008255 0.000041458 0.000017569 0.000055768 -0.000050023 -0.000056504 -0.000005256 -0.000005249 0.000026960 -0.000138448 0.000041804 0.000047730 -0.000096284 0.000034011 -0.000041516 -0.000035925 -0.000076109 -0.000041876 0.000009846 -0.000025028 -0.000016922 0.000033701 0.000047327 0.000018858 0.000032632 0.000008095 -0.000005452 0.000017578 -0.000027697 0.000014333 -0.000023028 0.000006355 -0.000007346 0.000019016 -0.000013491 -0.000006320 -0.000031555 -0.000007722 -0.000011362 -0.000032919 0.000032729 -0.000000879 -0.000015123 0.000005425 0.000013857 0.000008035 0.000020081 -0.000001871 0.000008714 0.000025496 -0.000021981 0.000011927 -0.000045786 0.000033654 0.000017958 -0.000012726 0.000003040 -0.000017577 -0.000009644 -0.000029157 -0.000021870 0.000000591 -0.000003517 0.000017850 0.000014268 0.000003903 -0.000014915 -0.000002178 0.000014081 -0.000005986 -0.000008773 -0.000023145 -0.000070135 -0.000011178 0.000045830 -0.000005748 0.000011890 0.000015913 0.000003985 0.000009362 0.000013179 0.000018203 0.000008377 0.000001523 -0.000001147 -0.000001258 -0.000005758 0.000087337 0.000001425 -0.000030040 -0.000002154 -0.000004777 -0.000002880 0.000000919 -0.000001197 0.000009868 0.000002090 -0.000003288 -0.000000327 0.000003620 0.000006493 0.000001462 0.000015761 0.000013550 0.000001438 -0.000000193 -0.000003047 0.000002287 0.000012828 -0.000001937 -0.000008292 -0.000001446 0.000002452 -0.000005803 0.000002277 0.000008609 0.000000850 -0.000003358 -0.000002694 -0.000006987 -0.000004913 -0.000004102 0.000004863 0.000004760 -0.000007603 -0.000001263 0.000006527 -0.000009019 0.000008373 0.000006612 -0.000005398 -0.000002877 0.000000330 0.000001679 0.000007305 0.000014133 0.000002819 0.000032004 362.27569999999974 AuxInfo=1/0/N:19,27,28,25,26,17,18,20,21,7,8,15,16,11,13,14,22,6,23,24,12,9,10,29,5,4,3,1,2/E:(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.1/rA:50OO1NN2N2CCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s4s6;s3s5;s3;s4s10;s12;s11;s13;s5s15;s14;s14;s13;s17;s18;s20s21;s22;s23;s23;s24;s25;s26s27;s1s2s24;s6;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000131857 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.27569999999974 0 1 AuxInfo=1/0/N:19,27,28,25,26,17,18,20,21,7,8,15,16,11,13,14,22,6,23,24,12,9,10,29,5,4,3,1,2/E:(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.1/rA:50OO1NN2N2CCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s4s6;s3s5;s3;s4s10;s12;s11;s13;s5s15;s14;s14;s13;s17;s18;s20s21;s22;s23;s23;s24;s25;s26s27;s1s2s24;s6;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2558.inp" -scrdir="/scratch/" chk=000131857-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 000131857 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000055 0.083182 0.020387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.964778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2539.4524680334 332 780 332 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.27569999999974 AuxInfo=1/0/N:19,27,28,25,26,17,18,20,21,7,8,15,16,11,13,14,22,6,23,24,12,9,10,29,5,4,3,1,2/E:(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.1/rA:50OO1NN2N2CCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s4s6;s3s5;s3;s4s10;s12;s11;s13;s5s15;s14;s14;s13;s17;s18;s20s21;s22;s23;s23;s24;s25;s26s27;s1s2s24;s6;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315091 0.000000 7.829822 5.881778 0.000000 8.008321 6.252904 2.298035 0.000000 9.652942 7.962137 2.463198 3.639559 0.000000 6.511157 4.398865 2.535450 2.508134 4.936384 0.000000 6.775539 4.807002 3.906464 3.037004 6.165820 1.540308 0.000000 5.388979 3.506130 3.756261 3.176623 6.012752 1.555647 1.524374 0.000000 7.347416 5.386987 1.412824 1.354077 3.575273 1.474734 2.602880 2.602627 0.000000 8.770910 6.997719 1.404060 2.330754 1.350386 3.675839 4.838524 4.734412 2.259352 0.000000 7.773028 5.758753 1.472267 3.728547 3.037244 3.149792 4.654949 4.400655 2.609186 2.538399 0.000000 8.850924 7.172821 2.261815 1.408490 2.498480 3.631916 4.402263 4.432091 2.196066 1.434604 3.687818 0.000000 9.916867 8.399006 3.595809 2.575198 2.935555 4.993228 5.591663 5.653155 3.593134 2.448215 4.944064 1.415940 0.000000 6.466587 4.524596 2.512006 4.437593 4.193856 3.256911 4.759968 4.099670 3.219525 3.657379 1.525298 4.639516 5.930006 0.000000 10.722993 9.233975 4.082335 3.767342 2.464093 5.983283 6.786309 6.770809 4.515780 2.699166 5.182811 2.393148 1.421074 6.255006 0.000000 10.578530 9.015266 3.625855 4.145922 1.369689 5.930174 6.993086 6.889135 4.480461 2.272269 4.390043 2.769038 2.482786 5.507150 1.421034 0.000000 5.533216 3.896460 2.968256 4.429131 4.436392 3.528209 4.924798 3.887402 3.436967 3.866674 2.564122 4.636447 5.824298 1.416736 6.196688 5.587944 0.000000 6.456059 4.470605 3.737433 5.614327 5.447515 3.955083 5.312880 4.725394 4.304718 4.962418 2.547618 5.944612 7.270909 1.414850 7.600819 6.796143 2.436075 0.000000 10.379775 8.997495 4.815800 3.154034 4.448420 5.651963 5.874230 6.043153 4.438531 3.856261 6.245936 2.559049 1.512865 7.137914 2.581292 3.886659 6.927656 8.458239 0.000000 4.410264 3.071077 4.329798 5.565267 5.804007 4.359158 5.564667 4.316911 4.594317 5.247002 3.856073 5.909929 7.069767 2.452130 7.482771 6.910886 1.406573 2.812266 8.069191 0.000000 5.530857 3.784826 4.897080 6.558854 6.611632 4.726006 5.926986 5.099932 5.286409 6.105412 3.850508 6.991522 8.309136 2.456445 8.685790 7.922162 2.816904 1.411099 9.424466 2.437208 0.000000 4.382138 2.976172 5.149848 6.542672 6.784571 4.897441 6.031474 4.903187 5.412344 6.240541 4.381029 6.988231 8.234480 2.856139 8.652199 7.993941 2.458492 2.457146 9.260623 1.419606 1.417619 0.000000 3.727558 3.048414 6.603384 7.837261 8.211394 6.123116 7.075952 5.860244 6.760933 7.670596 5.875199 8.345587 9.561271 4.350373 10.004487 9.380465 3.829734 3.826125 10.512535 2.536629 2.528724 1.494238 0.000000 2.404636 2.467886 7.266461 8.129794 8.992500 6.412115 7.114476 5.798789 7.175381 8.316069 6.772338 8.781530 9.963663 5.281996 10.545589 10.087589 4.562741 4.920096 10.746844 3.215578 3.707142 2.580347 1.432743 0.000000 4.839830 4.427584 7.586344 9.035487 9.002190 7.340722 8.364687 7.212433 7.914413 8.620057 6.670480 9.435203 10.633670 5.176153 10.947612 10.190825 4.816096 4.453099 11.675497 3.616635 3.108120 2.502596 1.419970 2.444616 0.000000 2.739755 3.654686 8.677382 9.508559 10.337993 7.802165 8.423839 7.105685 8.584966 9.700427 8.158375 10.156959 11.306092 6.653397 11.871004 11.409783 5.919910 6.214810 12.056570 4.537430 4.915664 3.865964 2.472422 1.422081 2.810024 0.000000 5.015814 5.176634 8.942699 10.288051 10.347406 8.571377 9.490472 8.289890 9.204824 9.960592 8.069742 10.724430 11.899740 6.566641 12.230859 11.503449 6.119038 5.845723 12.889380 4.834639 4.475737 3.815774 2.472232 2.833585 1.410859 2.436696 0.000000 4.143694 4.869087 9.429755 10.501446 10.955864 8.778200 9.521966 8.247409 9.504463 10.448040 8.732219 11.050763 12.206127 7.206945 12.654281 12.062908 6.587962 6.609351 13.063271 5.210191 5.232858 4.353438 2.862725 2.462362 2.445535 1.408061 1.413770 0.000000 1.410697 1.253860 6.792782 7.268763 8.692319 5.564419 6.036033 4.680113 6.432232 7.839109 6.572831 8.080226 9.249583 5.210410 9.997966 9.724884 4.418781 5.081542 9.871102 3.275313 4.133543 3.055700 2.555904 1.493395 3.828338 2.499908 4.319760 3.803232 0.000000 6.496494 4.239294 2.738443 3.426904 5.194083 1.092673 2.259587 2.251484 2.183121 4.077809 2.808369 4.361862 5.767721 2.745911 6.606914 6.341815 3.350530 3.118825 6.574740 4.102258 3.930632 4.356840 5.609697 6.054062 6.728558 7.444324 7.990641 8.309166 5.386336 0.000000 7.533196 5.705269 4.139798 2.678701 6.133528 2.241177 1.093153 2.247292 2.752268 4.791562 5.146271 4.062080 5.068738 5.469508 6.363065 6.773794 5.577087 6.182341 5.124830 6.329184 6.883874 6.942266 8.017225 8.028887 9.323044 9.333864 10.455921 10.465166 6.901146 3.135747 0.000000 7.006916 4.988937 4.678175 4.049341 7.008819 2.259748 1.093806 2.264777 3.497235 5.715863 5.207362 5.380378 6.582739 5.245483 7.752088 7.900306 5.565790 5.534952 6.860285 6.088319 6.077190 6.323355 7.281046 7.300135 8.524566 8.558948 9.608745 9.630981 6.240657 2.540468 1.851974 0.000000 4.516747 2.544345 4.440605 4.216054 6.753112 2.268336 2.282993 1.093067 3.480648 5.542558 4.790117 5.404714 6.655460 4.162035 7.708894 7.719224 3.897008 4.513779 7.095337 3.983467 4.604645 4.334313 5.105415 4.926122 6.471266 6.189869 7.467477 7.351646 3.765738 2.516103 3.172665 2.607846 0.000000 5.372885 3.830289 3.895014 2.924919 5.868074 2.253331 2.243048 1.093669 2.743326 4.607358 4.755452 4.105936 5.171184 4.493460 6.326570 6.586244 3.991648 5.332207 5.431672 4.430243 5.681619 5.269262 6.184911 6.030329 7.564294 7.299068 8.603254 8.489418 4.858143 3.122967 2.522521 3.153135 1.849912 0.000000 8.310789 6.159137 2.121613 4.161626 3.708003 3.273026 4.649705 4.689391 2.990725 3.207260 1.106894 4.254745 5.521386 2.166564 5.800459 5.028910 3.444704 2.643663 6.769927 4.599272 4.041160 4.856458 6.321465 7.249287 7.058854 8.627164 8.460033 9.165742 7.052976 2.702938 5.183221 5.004231 5.044254 5.236924 0.000000 8.505927 6.617874 2.057342 4.323577 2.502308 4.192113 5.685257 5.406553 3.423086 2.541792 1.107772 3.918339 4.970153 2.182119 4.896933 3.859965 3.036851 3.140124 6.397868 4.326612 4.401043 4.904506 6.375577 7.376471 7.019891 8.718547 8.417677 9.182312 7.318055 3.914779 6.085330 6.280150 5.818273 5.642738 1.782811 0.000000 11.621438 10.224257 5.178068 4.717106 3.428078 7.024933 7.744685 7.747585 5.567645 3.792932 6.258381 3.400143 2.181815 7.321966 1.095733 2.170468 7.212371 8.672334 2.809093 8.465612 9.743493 9.670284 10.996833 11.513572 11.927087 12.814495 13.189611 13.598728 10.957875 7.682689 7.239817 8.718382 8.703389 7.235996 6.866220 5.912818 0.000000 11.374286 9.862700 4.532884 5.237699 2.092046 6.934085 8.050257 7.917191 5.507523 3.258712 5.072921 3.864268 3.470794 6.166182 2.188538 1.095233 6.267485 7.394957 4.767884 7.552338 8.511766 8.605818 9.971907 10.756196 10.672522 12.043747 11.973115 12.607254 10.504785 7.267754 7.857324 8.937417 8.707189 7.621558 5.687958 4.351798 2.498400 0.000000 5.906053 4.449053 2.688280 3.852145 3.827521 3.594828 4.934713 3.896633 3.139778 3.253612 2.770956 3.894566 4.958532 2.177174 5.320938 4.824614 1.095606 3.430319 6.036639 2.170687 3.912499 3.447823 4.705883 5.275047 5.719434 6.596950 6.960908 7.339336 4.973793 3.728679 5.394799 5.744180 4.141312 3.725542 3.801616 3.096217 6.296710 5.540395 0.000000 7.383661 5.318441 4.052467 6.001238 5.701915 4.308225 5.598239 5.288358 4.669026 5.276937 2.747612 6.310972 7.638603 2.178404 7.929300 7.071141 3.433194 1.097313 8.853484 3.909475 2.172874 3.446204 4.699925 5.816409 5.170239 7.061072 6.529775 7.372476 5.991474 3.344466 6.456833 5.681479 5.129380 6.006473 2.403397 3.281963 9.001213 7.631073 4.340906 0.000000 10.473830 9.301518 5.502479 3.912426 4.956841 6.360928 6.597366 6.572242 5.169544 4.495474 6.902101 3.290604 2.172550 7.667561 2.911562 4.253556 7.274978 9.031969 1.106096 8.329154 9.908410 9.603822 10.783356 10.950807 11.943403 12.204646 13.102993 13.220981 10.077257 7.307115 5.874678 7.625650 7.577798 5.819474 7.541931 6.994189 2.879314 5.020660 6.296409 9.522817 0.000000 9.801206 8.410568 4.746935 2.703637 4.940641 5.071523 5.060199 5.305821 4.057057 4.074642 6.218136 2.647165 2.159300 7.002334 3.477011 4.641942 6.779615 8.260937 1.101626 7.845339 9.165918 8.985748 10.191945 10.323843 11.424816 11.627222 12.611295 12.703507 9.339035 6.070511 4.227260 6.029098 6.372418 4.691252 6.684830 6.556862 3.866250 5.616026 5.957632 8.668880 1.791615 0.000000 11.420075 9.967445 5.502753 3.914243 4.955292 6.378227 6.518516 6.880908 5.171112 4.494894 6.900479 3.291355 2.172155 7.929884 2.910131 4.252222 7.848932 9.216484 1.106053 9.043074 10.261137 10.192797 11.484391 11.758498 12.630457 13.086683 13.872620 14.082682 10.883177 7.264816 5.693482 7.429404 7.957094 6.352178 7.309648 7.003504 2.877135 5.019548 6.996710 9.514230 1.779671 1.791243 0.000000 3.890848 3.107898 4.987072 5.919238 6.282156 4.961963 6.030426 4.639349 5.137703 5.736218 4.732136 6.246532 7.286511 3.441959 7.714093 7.250763 2.169725 3.908177 8.176312 1.095942 3.431294 2.177963 2.746956 3.043615 3.840623 4.230527 4.845252 5.003072 3.030686 4.889470 6.715935 6.627476 4.295403 4.529331 5.562319 5.139032 8.630253 7.882534 2.494799 5.005409 8.298099 7.950333 9.207793 0.000000 5.898867 4.264265 5.840101 7.501507 7.573214 5.506230 6.590246 5.862361 6.196053 7.085332 4.721740 7.983080 9.322256 3.445984 9.700858 8.906420 3.912809 2.175311 10.433482 3.432497 1.096067 2.177226 2.736812 3.908153 2.959174 4.922716 4.199838 5.049909 4.512777 4.609212 7.600911 6.579585 5.259982 6.539888 4.722489 5.255046 10.765313 9.470435 5.008405 2.497341 10.952335 10.145651 11.243675 4.339824 0.000000 5.821208 5.134723 7.406801 9.079241 8.663603 7.450233 8.601009 7.546138 7.911220 8.410477 6.336627 9.362164 10.554113 4.923589 10.753645 9.879620 4.771287 4.103668 11.698067 3.787936 2.889219 2.673941 2.167185 3.434372 1.095390 3.904980 2.174642 3.437065 4.714136 6.760604 9.550431 8.770085 6.901101 7.938123 6.675979 6.562312 11.732081 10.282519 5.712255 4.701908 12.006908 11.524577 12.610110 4.202794 2.669138 0.000000 2.343644 3.877519 9.283624 9.886835 10.996495 8.218678 8.674908 7.339453 9.053127 10.284659 8.897492 10.611430 11.725474 7.425616 12.371771 12.016960 6.615225 7.072845 12.359545 5.259323 5.825994 4.742377 3.452794 2.168013 3.902933 1.093076 3.433245 2.177809 2.672417 7.958374 9.543209 8.796228 6.397588 7.464804 9.380410 9.510754 13.292260 12.695195 7.198493 7.932320 12.462320 11.869048 13.403840 4.826689 5.865256 4.997914 0.000000 6.081603 6.251610 9.728664 11.198089 11.016129 9.495658 10.465027 9.301424 10.087760 10.723796 8.759523 11.568955 12.733511 7.293751 12.984459 12.177929 6.935109 6.497179 13.780326 5.715402 5.165173 4.675817 3.458039 3.929108 2.174164 3.432665 1.095573 2.181636 5.414481 8.862700 11.439444 10.564364 8.495804 9.633971 9.114156 9.020614 13.933165 12.577540 7.788434 7.085619 13.996635 13.546887 14.749934 5.766249 4.771157 2.500753 4.345116 0.000000 4.767008 5.791827 10.514899 11.543747 12.018114 9.824289 10.513136 9.231264 10.569418 11.519537 9.825585 12.102338 13.238830 8.300386 13.687417 13.106403 7.661479 7.690568 14.067442 6.275015 6.305878 5.447834 3.957600 3.452704 3.440837 2.174141 2.183667 1.094905 4.670680 9.367905 11.451773 10.597427 8.311043 9.449828 10.257034 10.263422 14.616295 13.636702 8.383715 8.429932 14.191453 13.697625 15.098814 6.000741 6.063224 4.345621 2.512760 2.521219 0.000000 0.995155 2.363123 7.741416 7.646497 9.636110 6.212606 6.275488 4.933423 7.092902 8.658483 7.849063 8.584945 9.621037 6.659907 10.530440 10.509344 5.745413 6.756339 9.957269 4.798943 5.981351 4.915425 4.485856 3.257885 5.694191 3.707688 5.960916 5.115211 1.964463 6.322100 6.963950 6.504967 4.095542 4.861716 8.365508 8.647815 11.411971 11.365591 6.016227 7.656292 10.053776 9.303117 10.981103 4.309911 6.405534 6.631393 3.259215 7.035700 5.724907 0.000000 C24H21N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.27569999999974 AuxInfo=1/0/N:19,27,28,25,26,17,18,20,21,7,8,15,16,11,13,14,22,6,23,24,12,9,10,29,5,4,3,1,2/E:(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.1/rA:50OO1NN2N2CCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s4s6;s3s5;s3;s4s10;s12;s11;s13;s5s15;s14;s14;s13;s17;s18;s20s21;s22;s23;s23;s24;s25;s26s27;s1s2s24;s6;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s25;s26;s27;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3517205 0.0797898 0.0732818 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= 23436 NPrTT= 120967 LenC2= 18847 LenP2D= 57509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.58D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 314 314 315 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1239.78562580752 -1239.75817543774 0.027450369783 -1240.05982893882 -0.301653501079 -1240.00982261383 0.050006324989 -1240.20736457631 -0.197541962482 -1240.22738041009 -0.020015833784 -1240.23105929387 -0.003678883776 -1240.23168922252 -0.000629928647 -1240.23177570068 -0.000086478161 -1240.23188935322 -0.000113652541 -1240.23190653434 -0.000017181118 -1240.23189763246 0.000008901874 -1240.23190845284 -0.000010820374 -1240.23190875262 -0.000000299781 -1240.23190876485 -0.000000012233 -1240.23190876530 -0.000000000448 -1240.23190876532 -0.000000000018 -1240.23190876546 -0.000000000144 -1240.23190877 18 1.234163602409e+03 -7.966043211848e+03 2.952195232640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523260 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= 670000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 7.95D+02 1.26D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.90D+02 2.44D+00. 150 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 8.54D-01 6.43D-02. 150 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 5.32D-04 1.26D-03. 114 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 8.81D-08 1.56D-05. 15 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 8.96D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 3.80D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 732 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.596 -7.105 272.294 -20.951 -8.617 205.025 686.579 -12.006 547.840 -42.000 -41.455 411.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10332.100S 2017-07-16T01:49:01.000+02:00 -18.81420 -18.77102 -14.05160 -13.99486 -13.98039 -10.04494 -9.96712 -9.95709 -9.94771 -9.94132 -9.94056 -9.92788 -9.92659 -9.92586 -9.92378 -9.92358 -9.92355 -9.92318 -9.92250 -9.92213 -9.91309 -9.91271 -9.91213 -9.91102 -9.90801 -9.89963 -9.89467 -9.89271 -9.88573 -1.02036 -0.93918 -0.93904 -0.85468 -0.82026 -0.80598 -0.78243 -0.77777 -0.73272 -0.72334 -0.71197 -0.68877 -0.68144 -0.67451 -0.64205 -0.63535 -0.61035 -0.59287 -0.57235 -0.56061 -0.55792 -0.55030 -0.52824 -0.52595 -0.51822 -0.49675 -0.48863 -0.47261 -0.46364 -0.45775 -0.44361 -0.43378 -0.42493 -0.42249 -0.41944 -0.41365 -0.40997 -0.40588 -0.40116 -0.40021 -0.39438 -0.38911 -0.37887 -0.37834 -0.37207 -0.36043 -0.35280 -0.35114 -0.34319 -0.33890 -0.33497 -0.33163 -0.32909 -0.32310 -0.31801 -0.31261 -0.30836 -0.30715 -0.30457 -0.28072 -0.26459 -0.26231 -0.26009 -0.25489 -0.24730 -0.23741 -0.23553 -0.23075 -0.21458 -0.20468 -0.19702 -0.19331 -0.09738 -0.06266 -0.05602 -0.04378 -0.03344 -0.01909 -0.01238 0.00254 0.03468 0.07577 0.08066 0.08614 0.08984 0.09375 0.09655 0.10108 0.10223 0.10828 0.11138 0.11713 0.12245 0.12441 0.12601 0.12885 0.13341 0.13672 0.13821 0.14395 0.15085 0.15403 0.15558 0.16028 0.16211 0.16958 0.17530 0.17938 0.18604 0.19181 0.19589 0.19736 0.20016 0.20650 0.20954 0.21545 0.22071 0.22621 0.23310 0.23921 0.24539 0.25152 0.25346 0.25482 0.25731 0.26014 0.26813 0.26858 0.27381 0.27694 0.28331 0.28716 0.28850 0.29244 0.29584 0.29881 0.30112 0.30882 0.31201 0.31412 0.32340 0.32943 0.33070 0.33906 0.34030 0.34329 0.34926 0.35341 0.35622 0.35757 0.36213 0.36566 0.36612 0.37423 0.37545 0.38349 0.38582 0.38888 0.39104 0.39291 0.39685 0.40242 0.40678 0.41048 0.41278 0.41462 0.42009 0.42520 0.42996 0.43124 0.43814 0.44415 0.44916 0.45764 0.46209 0.46532 0.46953 0.47702 0.48255 0.48721 0.49322 0.49660 0.50746 0.52007 0.52545 0.52924 0.53818 0.54920 0.55833 0.56915 0.57852 0.58397 0.60263 0.60710 0.61147 0.61739 0.62061 0.62278 0.62901 0.63237 0.64663 0.65178 0.66093 0.66605 0.66984 0.67918 0.69301 0.70423 0.70884 0.72001 0.73577 0.74244 0.74720 0.76580 0.77584 0.79180 0.80833 0.81637 0.83695 0.84140 0.84658 0.88728 0.89133 0.90736 0.90881 0.91608 0.92300 0.92759 0.93675 0.94732 0.95510 0.96391 0.97939 0.98375 0.99786 1.00046 1.01971 1.02627 1.02964 1.04458 1.05291 1.06216 1.07602 1.07876 1.10091 1.10867 1.12095 1.12723 1.13443 1.14307 1.16551 1.17491 1.18672 1.20021 1.20698 1.20902 1.22150 1.22424 1.24580 1.27693 1.29260 1.30930 1.34486 1.36430 1.37294 1.39077 1.43534 1.46275 1.47640 1.49553 1.52060 1.58806 1.61630 1.76132 22.26644 22.36095 22.42839 22.46770 22.48471 22.53428 22.54860 22.56016 22.56394 22.57928 22.58370 22.61296 22.63353 22.64024 22.64599 22.66016 22.66606 22.67128 22.68342 22.69987 22.73332 22.76738 22.77985 22.79030 31.52653 31.55250 31.60362 41.45433 41.55904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.435920 -0.234271 -0.223065 -0.095425 -0.027770 -0.293708 -0.490426 -0.485646 0.262406 0.011390 -0.574809 -0.065958 0.290679 0.515519 -0.286941 -0.372616 -0.362481 -0.461191 -0.814341 -0.385654 -0.398526 0.347984 0.267045 0.077359 -0.387516 -0.330295 -0.227289 -0.230750 0.072460 0.258553 0.260417 0.236087 0.289477 0.240446 0.237257 0.273192 0.225437 0.234708 0.249504 0.232234 0.229778 0.267666 0.230731 0.241671 0.243003 0.256031 0.276967 0.235023 0.237907 0.383665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.052255 -0.234271 -0.223065 -0.095425 -0.027770 -0.035155 0.006078 0.044278 0.262406 0.011390 -0.064360 -0.065958 0.290679 0.515519 -0.061505 -0.137908 -0.112977 -0.228957 -0.086166 -0.143983 -0.155523 0.347984 0.267045 0.077359 -0.131485 -0.053328 0.007734 0.007158 0.072460 0.00000 -1.43787790e+00 -1.34534242e-01 -1.99809480e-02 4.14596359e+02 -7.10529958e+00 2.72294172e+02 -2.09505779e+01 -8.61701524e+00 2.05025009e+02 -55.0121 -2.6792 -0.0005 0.0005 0.0008 3.6188 6.1400 19.2883 20.9401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -55.0104 19.2384 20.8871 36.1311 46.5211 50.7223 55.5285 63.3950 84.1096 99.0194 116.4942 130.5398 139.3715 159.4759 172.2233 207.7022 237.3332 239.3234 241.3962 272.5824 279.4727 316.4931 322.4663 343.8641 368.0132 396.2522 405.1028 415.9630 424.4400 484.5603 507.9693 530.6547 535.0551 545.6188 554.1535 580.0654 591.4369 594.1434 604.0134 621.0399 637.4695 644.0227 679.7429 700.5678 708.0361 725.5245 748.3869 760.8431 769.6580 773.0180 789.5313 790.9485 798.6348 804.9039 822.1732 828.9859 834.7259 847.8337 853.0660 878.3710 895.4547 903.2892 939.9658 945.1284 960.9474 972.9996 976.2184 990.8565 997.7266 999.8530 1001.6732 1022.0291 1040.5773 1043.2027 1050.1250 1050.9449 1071.7917 1074.3987 1092.3014 1096.5704 1113.4272 1122.7358 1157.2030 1158.6865 1173.7355 1178.2046 1193.2059 1202.2578 1212.8807 1226.1797 1242.4317 1260.6003 1266.3508 1281.2332 1291.9019 1303.2453 1310.9373 1319.9127 1344.2265 1359.0831 1371.8770 1381.4007 1392.8712 1394.9086 1410.3755 1423.0849 1429.4926 1435.2494 1457.8663 1461.8891 1469.8478 1472.6385 1475.1483 1477.7385 1508.1153 1514.4491 1567.2066 1569.3458 1580.9845 1602.8849 1603.5963 1625.0079 1639.4487 2981.6485 2982.2752 3031.5327 3058.7630 3100.3768 3105.2013 3107.8624 3115.1219 3126.9837 3130.6988 3132.6421 3142.0192 3147.5278 3150.7923 3152.7904 3155.4287 3162.1842 3181.5976 3207.0068 3225.4360 3522.1112 1.0245 5.7626 5.2718 6.1399 6.7484 3.7437 4.5175 4.8434 4.3286 3.6664 4.6723 4.1671 4.1305 5.6169 4.7270 4.5702 3.9253 3.8312 3.8430 3.5781 5.5032 4.9203 4.5565 3.6331 5.1096 5.2352 2.8914 3.6454 4.2821 5.4707 4.2849 3.9211 3.7669 4.8993 3.3304 5.6727 3.7197 1.5880 2.7000 4.8540 6.3865 5.0210 4.4337 4.2636 6.2883 3.7323 3.9886 3.2631 2.1774 2.1484 8.0668 2.2457 1.7984 2.4161 3.1716 1.2320 1.6914 1.2681 4.9083 2.0365 1.4259 3.6004 1.3672 1.6175 1.6642 1.4470 1.3823 5.1534 4.0339 2.1576 1.3777 2.7541 3.5471 1.5402 2.0205 1.2428 1.5561 1.1603 1.5679 1.2925 1.6847 1.4574 3.5312 1.7799 1.3862 1.0674 1.1662 2.3585 2.1811 2.5809 2.5027 1.7370 1.9965 1.8871 2.3279 2.4046 1.4110 3.0811 2.2919 3.0349 6.3866 2.5571 1.2803 2.8730 3.0877 2.5591 2.2681 1.1069 1.2328 1.3857 1.7239 2.3269 1.4894 1.0472 6.3542 2.9084 7.5714 7.2766 7.0685 6.2937 7.4055 6.3780 8.6597 1.0579 1.0386 1.1028 1.0972 1.0513 1.0986 1.0606 1.0877 1.0875 1.0874 1.0861 1.0956 1.0912 1.0971 1.0907 1.0968 1.0969 1.0970 1.1181 1.1158 1.0641 0.0018 0.0013 0.0014 0.0047 0.0086 0.0057 0.0082 0.0115 0.0180 0.0212 0.0374 0.0418 0.0473 0.0842 0.0826 0.1162 0.1303 0.1293 0.1319 0.1566 0.2532 0.2904 0.2792 0.2531 0.4077 0.4843 0.2796 0.3716 0.4545 0.7568 0.6514 0.6506 0.6354 0.8593 0.6026 1.1246 0.7666 0.3303 0.5804 1.1030 1.5291 1.2270 1.2070 1.2329 1.8574 1.1575 1.3162 1.1129 0.7600 0.7564 2.9627 0.8277 0.6758 0.9223 1.2631 0.4988 0.6944 0.5371 2.1045 0.9257 0.6736 1.7308 0.7117 0.8513 0.9054 0.8071 0.7761 2.9810 2.3659 1.2709 0.8144 1.6949 2.2629 0.9875 1.3128 0.8087 1.0532 0.7891 1.1022 0.9157 1.2306 1.0824 2.7860 1.4079 1.1252 0.8730 0.9783 2.0086 1.8904 2.2863 2.2762 1.6263 1.8864 1.8252 2.2892 2.4063 1.4287 3.1627 2.4400 3.3028 7.0819 2.8750 1.4635 3.2936 3.6187 3.0535 2.7308 1.3434 1.5437 1.7448 2.1943 2.9732 1.9095 1.3473 8.5149 3.9301 10.9567 10.5588 10.4096 9.5271 11.2200 9.9231 13.7136 5.5415 5.4423 5.9713 6.0485 5.9542 6.2412 6.0358 6.2188 6.2651 6.2795 6.2797 6.3729 6.3695 6.4170 6.3876 6.4340 6.4621 6.5423 6.7751 6.8395 7.7776 0.4227 0.0304 0.1081 0.2207 2.0552 0.7074 0.0743 0.3806 0.0731 0.6278 3.0185 0.1480 3.5061 3.8471 1.7825 0.9473 1.3248 0.4084 1.3821 0.7184 0.3317 1.1573 2.7617 5.3031 3.0169 1.8511 0.0517 8.1796 2.1971 3.2131 3.1722 16.0452 2.1175 6.9350 18.5926 2.5441 2.4013 74.4221 45.4126 14.0101 1.5981 3.4323 22.6842 40.5201 4.7047 6.0420 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