Gaussian 09 GINC-KIMIK2030 CBGUSER 000299798 EM64L-G09RevD.01 19-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 340.2469999999998 0 1 AuxInfo=1/0/N:13,14,27,25,26,23,24,16,17,18,19,7,12,21,9,15,22,20,6,8,10,11,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1/rA:53O1O1ONNCCCCC3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s7;s1s5s6;s2s4s8;s8;s9;s9;s12;s15;s15;s16;s17;s3s18s19;s3;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s9;s4;s12;s12;s5;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22990.inp" -scrdir="/scratch/" chk=000299798.chk nprocshared=4 mem=7GB #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 000299798 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 16 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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 R55 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 10 11 20 21 6 11 33 8 10 36 7 10 28 9 29 30 11 12 31 13 14 32 15 34 35 37 38 39 40 41 42 16 17 18 43 19 44 20 45 20 46 22 47 48 23 24 25 49 26 50 27 51 27 52 53 1.2194 1.2206 1.3752 1.4624 1.4772 1.3899 1.0228 1.4781 1.3883 1.0233 1.5409 1.5381 1.1308 1.5447 1.1069 1.1122 1.5401 1.5442 1.1287 1.5323 1.5321 1.1225 1.5006 1.1102 1.1173 1.0947 1.097 1.0957 1.0967 1.0967 1.0956 1.4089 1.4002 1.3884 1.0908 1.3987 1.0907 1.4121 1.0882 1.3999 1.0843 1.5041 1.1065 1.1051 1.403 1.4013 1.3972 1.0879 1.3977 1.0916 1.3991 1.0889 1.3983 1.089 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 6 6 11 8 8 10 4 4 4 7 7 10 6 6 6 9 9 29 5 5 5 11 11 12 7 7 7 13 13 14 1 1 5 2 2 4 8 8 8 15 15 34 9 9 9 37 37 38 9 9 9 40 40 41 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 22 22 47 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 11 33 33 10 36 36 7 10 28 10 28 28 9 29 30 29 30 30 11 12 31 12 31 31 13 14 32 14 32 32 5 6 6 4 8 8 15 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 16 17 17 18 43 43 19 44 44 20 45 45 20 46 46 18 19 19 22 47 48 47 48 48 23 24 24 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 117.8045 123.9729 116.2451 118.2076 124.6972 116.3231 118.8797 112.5801 111.2006 107.6782 109.1133 109.3109 106.7693 114.2542 110.1025 109.0467 109.478 108.0731 105.4982 112.8946 110.4219 108.5609 108.7519 106.7601 109.3424 112.3772 111.3115 106.4111 110.9405 107.6509 107.8733 119.7148 122.0214 118.2434 119.5592 121.9152 118.5234 111.9329 110.1355 108.5939 111.258 110.3748 104.2429 112.2674 110.8701 111.6819 106.6091 108.0125 107.1236 112.1012 111.5433 111.3391 106.9613 107.2202 107.4049 120.2377 120.2491 119.5126 120.6675 119.9117 119.419 120.9712 119.9288 119.0995 118.766 121.8276 119.4057 118.4649 119.7072 121.8276 112.5335 125.8506 121.6157 105.1018 108.4934 108.1983 111.3846 112.7213 110.6605 119.2032 120.7068 120.0802 119.7358 120.4865 119.7777 119.863 119.5405 120.5926 120.2364 119.8191 119.9442 120.1492 119.8066 120.0442 119.9337 120.0068 120.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 21 21 20 20 20 11 11 11 33 33 33 6 6 33 33 10 10 10 36 36 36 8 8 36 36 4 4 4 10 10 10 28 28 28 4 4 7 7 28 28 6 6 6 29 29 29 30 30 30 5 5 12 12 31 31 5 5 5 11 11 11 31 31 31 7 7 7 14 14 14 32 32 32 7 7 7 13 13 13 32 32 32 8 8 34 34 35 35 12 12 17 17 12 12 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 3 3 47 47 48 48 21 21 24 24 21 21 23 23 22 22 49 49 22 22 50 50 23 23 51 51 24 24 52 52 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 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 20 20 21 21 21 6 6 6 6 6 6 11 11 11 11 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 18 19 22 47 48 7 10 28 7 10 28 2 8 2 8 11 12 31 11 12 31 1 6 1 6 9 29 30 9 29 30 9 29 30 1 5 1 5 1 5 13 14 32 13 14 32 13 14 32 2 4 2 4 2 4 15 34 35 15 34 35 15 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 17 16 17 16 17 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 3 19 3 19 3 18 3 18 23 24 23 24 23 24 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 53 -178.513 1.6405 -179.1647 -59.9232 60.1819 -90.3171 32.4801 149.1229 75.0783 -162.1245 -45.4817 170.6158 -9.9077 5.4861 -175.0374 19.9045 141.8832 -98.2596 -156.4058 -34.4271 85.43 -178.1923 3.4184 -1.9692 179.6415 -88.0011 35.6652 150.9666 148.0387 -88.295 27.0064 31.6163 155.2826 -89.416 153.0846 -28.5654 -82.1446 96.2054 35.8868 -145.7632 62.6754 -62.4582 -179.7377 -61.3261 173.5403 56.2607 -175.7546 59.1117 -58.1678 162.6746 -16.789 39.7612 -139.7023 -78.1133 102.4231 70.1464 -54.1822 -167.7496 -165.4651 70.2064 -43.3611 -49.2388 -173.5674 72.8652 -71.9173 168.9602 49.5747 53.4193 -65.7032 174.9112 171.2342 52.1117 -67.2738 62.9182 -57.0041 -176.9703 -63.0143 177.0634 57.0972 179.3061 59.3839 -60.5823 -102.3749 77.8916 21.3253 -158.4082 136.5457 -43.1877 179.7948 -0.6828 -0.4698 179.0526 -179.7741 0.4796 0.4906 -179.2557 0.1374 179.8174 -179.3874 0.2926 -0.1767 -179.9655 179.5717 -0.2172 -179.6704 0.1835 0.6417 -179.5044 179.6691 -0.1643 -0.5467 179.6198 -152.5203 28.6166 90.1891 -88.6741 -34.8945 146.2423 -178.5392 1.5364 0.3313 -179.5932 178.8602 -1.8478 0.0069 179.299 -0.3585 179.8324 179.5665 -0.2427 -0.3198 179.7129 -179.6042 0.4285 0.0473 -179.838 179.8563 -0.029 0.2934 -179.8214 -179.7394 0.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 16508 LenP2D= 50171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.68D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00176 0.00229 0.00339 0.00379 0.00436 0.00491 0.00655 0.00758 0.00794 0.00962 0.01080 0.01218 0.01516 0.01539 0.01991 0.01995 0.02052 0.02064 0.02074 0.02088 0.02093 0.02095 0.02097 0.02104 0.02106 0.02109 0.02113 0.02116 0.02119 0.02148 0.02162 0.02812 0.03470 0.03515 0.03676 0.03953 0.04265 0.04701 0.04815 0.05009 0.05043 0.05251 0.05407 0.05449 0.05499 0.05557 0.05604 0.05779 0.06236 0.06417 0.06665 0.07364 0.08751 0.09117 0.11470 0.12525 0.12808 0.13944 0.15530 0.15866 0.15901 0.15968 0.15989 0.15996 0.15999 0.15999 0.16000 0.16001 0.16003 0.16006 0.16019 0.16032 0.16045 0.16116 0.16326 0.16645 0.16880 0.17736 0.18686 0.18796 0.20352 0.21986 0.21994 0.22007 0.22099 0.22940 0.23011 0.23404 0.23881 0.24425 0.24664 0.24936 0.25145 0.25195 0.25933 0.26233 0.27553 0.27923 0.28448 0.28774 0.29227 0.29371 0.30513 0.30656 0.31193 0.31270 0.31584 0.31861 0.32377 0.32541 0.32630 0.32922 0.32960 0.33111 0.33333 0.33817 0.34037 0.34103 0.34158 0.34178 0.34369 0.34496 0.34689 0.34727 0.34840 0.34937 0.34963 0.35008 0.35027 0.35112 0.35599 0.36289 0.37307 0.40935 0.41678 0.41821 0.41932 0.43862 0.44217 0.44581 0.44612 0.45076 0.45291 0.45528 0.45768 0.45834 0.46158 0.46423 0.51506 0.52573 0.81755 0.95395 RFO step: Lambda=-1.23606982D-08. 1 2 3 0.00210908 0.00000304 0.00000000 0.00000181 0.00000015 0.00000015 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 R55 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 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0.00001 0.00005 0.00000 2.39636 2.39854 2.65190 2.78441 2.79661 2.60195 1.93563 2.78536 2.60068 1.94008 2.95574 2.90680 2.08934 2.94057 2.09429 2.09166 2.90932 2.94535 2.10344 2.92748 2.92537 2.09873 2.87353 2.08896 2.08618 2.09531 2.08903 2.08999 2.09143 2.08814 2.08921 2.68736 2.67718 2.66106 2.07360 2.66848 2.07374 2.67664 2.06768 2.68054 2.06709 2.86488 2.10113 2.09604 2.67698 2.67657 2.67040 2.07400 2.66948 2.06782 2.67171 2.07061 2.67306 2.07082 2.07061 2.05078 2.21628 2.05086 2.00437 2.21925 2.03347 2.02584 1.97761 1.95595 1.88731 1.91106 1.89345 1.83151 2.02602 1.88432 1.87164 1.91689 1.88240 1.87704 1.96664 1.92891 1.91641 1.92628 1.85175 1.86985 1.98795 1.95276 1.83810 1.93526 1.86886 1.87252 2.14355 2.09990 2.03955 2.13659 2.11003 2.03649 1.95691 1.88962 1.85639 1.93514 1.94841 1.87329 1.94774 1.92765 1.95218 1.85617 1.89404 1.88231 1.95064 1.94201 1.93159 1.87663 1.87163 1.88838 2.11886 2.10755 2.05644 2.11837 2.08591 2.07871 2.12413 2.08334 2.07563 2.09144 2.11934 2.07240 2.08397 2.08285 2.11632 2.01506 2.17615 2.09193 1.89717 1.89647 1.91888 1.92993 1.93233 1.88881 2.08595 2.11426 2.08223 2.10290 2.09219 2.08809 2.09795 2.07925 2.10583 2.09516 2.09176 2.09623 2.10031 2.08956 2.09331 2.08774 2.09714 2.09829 3.10979 -0.04181 -3.06037 -0.95909 1.10510 -1.71964 0.45376 2.46404 1.24904 -2.86074 -0.85047 3.00188 -0.12661 0.02925 -3.09923 0.39974 2.56392 -1.66020 -2.84983 -0.68566 1.37341 3.05219 -0.06897 0.01818 -3.10298 -1.45556 0.70451 2.72248 2.63008 -1.49303 0.52494 0.64046 2.80052 -1.46469 2.82117 -0.34032 -1.25213 1.86957 0.77715 -2.38434 1.03058 -1.18144 3.07308 -1.11250 2.95868 0.93001 3.12993 0.91792 -1.11075 2.86272 -0.29176 0.69709 -2.45739 -1.32289 1.80581 1.10161 -1.03874 -3.04726 -2.99437 1.14847 -0.86005 -0.98576 -3.12610 1.14856 -1.27073 2.95156 0.85493 0.95038 -1.11052 3.07604 2.98786 0.92697 -1.16966 1.14713 -0.95107 -3.05128 -1.09313 3.09185 0.99164 -3.12836 1.05662 -1.04359 -1.73973 1.37331 0.37460 -2.79554 2.46239 -0.70776 3.10579 -0.05715 -0.00806 3.11219 -3.10633 0.05003 0.00770 -3.11912 -0.00174 3.13564 -3.12207 0.01530 0.00243 -3.12834 3.12932 -0.00145 -3.13896 0.01212 0.00674 -3.12537 3.13957 -0.01244 -0.01306 3.11812 -2.61337 0.57001 1.58937 -1.51043 -0.50391 2.67947 -3.08805 0.05724 0.01253 -3.12537 3.09515 -0.06554 -0.00474 3.11775 -0.00987 3.14140 3.12804 -0.00387 -0.00572 3.13590 -3.12792 0.01370 -0.00067 -3.13583 3.13122 -0.00394 0.00843 -3.13959 -3.13318 0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.011912 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.324064e-08 Optimization completed on the basis of negligible forces. -- 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 R55 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 10 11 20 21 6 11 33 8 10 36 7 10 28 9 29 30 11 12 31 13 14 32 15 34 35 37 38 39 40 41 42 16 17 18 43 19 44 20 45 20 46 22 47 48 23 24 25 49 26 50 27 51 27 52 53 1.2681 1.2693 1.4033 1.4734 1.4799 1.3769 1.0243 1.474 1.3762 1.0266 1.5641 1.5382 1.1056 1.5561 1.1082 1.1069 1.5396 1.5586 1.1131 1.5491 1.548 1.1106 1.5206 1.1054 1.104 1.1088 1.1055 1.106 1.1067 1.105 1.1056 1.4221 1.4167 1.4082 1.0973 1.4121 1.0974 1.4164 1.0942 1.4185 1.0939 1.5161 1.1119 1.1092 1.4166 1.4164 1.4131 1.0975 1.4126 1.0942 1.4138 1.0957 1.4145 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 6 6 11 8 8 10 4 4 4 7 7 10 6 6 6 9 9 29 5 5 5 11 11 12 7 7 7 13 13 14 1 1 5 2 2 4 8 8 8 15 15 34 9 9 9 37 37 38 9 9 9 40 40 41 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 22 22 47 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 11 33 33 10 36 36 7 10 28 10 28 28 9 29 30 29 30 30 11 12 31 12 31 31 13 14 32 14 32 32 5 6 6 4 8 8 15 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 16 17 17 18 43 43 19 44 44 20 45 45 20 46 46 18 19 19 22 47 48 47 48 48 23 24 24 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 117.5016 126.9861 117.5081 114.846 127.1514 116.5101 116.0743 113.3067 112.0665 108.1334 109.4946 108.4888 104.9423 116.0775 107.9619 107.2433 109.8321 107.8526 107.546 112.6757 110.5187 109.803 110.3717 106.096 107.1359 113.898 111.8806 105.3194 110.8861 107.0763 107.2885 122.8171 120.315 116.8574 122.4169 120.899 116.6797 112.1194 108.27 106.3654 110.8763 111.6371 107.3279 111.5995 110.4456 111.8481 106.3499 108.5223 107.8493 111.7626 111.2683 110.6746 107.5204 107.2374 108.1964 121.4017 120.7541 117.8247 121.3734 119.5137 119.1019 121.7045 119.367 118.9232 119.8312 121.428 118.7404 119.4016 119.3376 121.2578 115.454 124.6843 119.8593 108.7063 108.6616 109.9399 110.5748 110.7136 108.2192 119.5065 121.1482 119.3027 120.4875 119.8736 119.6385 120.2029 119.1306 120.6574 120.0438 119.8492 120.1047 120.3406 119.7214 119.9379 119.6179 120.1572 120.2239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 21 21 20 20 20 11 11 11 33 33 33 6 6 33 33 10 10 10 36 36 36 8 8 36 36 4 4 4 10 10 10 28 28 28 4 4 7 7 28 28 6 6 6 29 29 29 30 30 30 5 5 12 12 31 31 5 5 5 11 11 11 31 31 31 7 7 7 14 14 14 32 32 32 7 7 7 13 13 13 32 32 32 8 8 34 34 35 35 12 12 17 17 12 12 16 16 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 3 3 47 47 48 48 21 21 24 24 21 21 23 23 22 22 49 49 22 22 50 50 23 23 51 51 24 24 52 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 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 20 20 21 21 21 6 6 6 6 6 6 11 11 11 11 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 18 19 22 47 48 7 10 28 7 10 28 2 8 2 8 11 12 31 11 12 31 1 6 1 6 9 29 30 9 29 30 9 29 30 1 5 1 5 1 5 13 14 32 13 14 32 13 14 32 2 4 2 4 2 4 15 34 35 15 34 35 15 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 16 17 16 17 16 17 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 3 19 3 19 3 18 3 18 23 24 23 24 23 24 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 178.2003 -2.3697 -175.3574 -54.9612 63.3052 -98.5484 25.9741 141.1582 71.6118 -163.8657 -48.6816 172.0545 -7.1872 1.6699 -177.5717 22.9207 146.9208 -95.101 -163.254 -39.2538 78.7243 174.8934 -3.9273 1.0448 -177.7758 -83.4202 40.3407 155.964 150.6743 -85.5648 30.0585 36.6711 160.432 -83.9447 161.6266 -19.5216 -71.7611 107.0908 44.5122 -136.6359 59.0331 -67.7054 176.0589 -63.7521 169.5094 53.2737 179.3212 52.5827 -63.653 163.9695 -16.7765 39.8882 -140.8578 -75.8509 103.4031 63.1181 -59.5156 -174.5932 -171.5672 65.799 -49.2785 -56.4813 -179.1151 65.8074 -72.7821 169.137 49.0106 54.4731 -63.6077 176.2659 171.2151 53.1342 -66.9922 65.71 -54.5041 -174.8388 -62.6433 177.1427 56.808 -179.2546 60.5314 -59.8033 -99.6906 78.6717 21.4536 -160.1841 141.0718 -40.5659 177.9451 -3.2771 -0.4636 178.3143 -177.9762 2.8687 0.4432 -178.7118 -0.0983 179.6596 -178.881 0.8768 0.1381 -179.2435 179.2968 -0.0848 -179.8465 0.694 0.3892 -179.0704 179.8812 -0.7123 -0.7495 178.6571 -149.9323 32.4583 90.8623 -86.7472 -29.07 153.3205 -176.9385 3.2752 0.7154 -179.0708 177.3439 -3.7469 -0.2703 178.6388 -0.5643 179.9903 179.2224 -0.223 -0.3261 179.6748 -179.2184 0.7825 -0.0365 -179.6706 179.4075 -0.2266 0.4802 -179.8859 -179.5207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:13,14,27,25,26,23,24,16,17,18,19,7,12,21,9,15,22,20,6,8,10,11,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1/rA:53O1O1ONNCCCCC3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s7;s1s5s6;s2s4s8;s8;s9;s9;s12;s15;s15;s16;s17;s3s18s19;s3;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s9;s4;s12;s12;s5;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4904414 0.0528744 0.0508566 -10.00816 -10.00486 -9.96656 -9.96352 -9.96321 -9.95886 -9.91730 -9.91389 -9.91218 -9.91068 -9.91027 -9.90902 -9.90758 -9.90675 -9.90589 -9.90524 -9.90494 -9.90439 -9.90402 -9.90130 -9.89105 -9.88406 -0.98700 -0.98127 -0.97369 -0.86848 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0.04920 0.00497 0.04155 0.00233 -0.00065 -0.00376 0.01617 0.02205 -0.00231 -0.05981 -0.08180 -0.04718 0.04333 -0.03092 -0.00729 -0.00731 -0.02771 -0.00940 0.04389 0.02767 -0.00367 0.01702 0.05000 -0.04567 -0.12134 -0.08440 0.00027 0.00217 0.00695 -0.00118 -0.02699 0.00069 -0.00222 0.00263 -0.00036 -0.00360 -0.00214 -0.00012 -0.01359 -0.00114 0.00659 0.00030 0.00910 0.00491 0.00585 0.00083 0.01570 0.06370 -0.01650 0.22731 0.17965 0.15647 0.15599 0.03559 -0.01642 -0.26845 -0.52131 -0.03468 0.06211 0.04437 0.05168 -0.52256 -0.32372 -0.40201 0.04031 -0.01783 -0.23522 0.04531 0.06113 -0.04869 0.27989 -0.06114 0.14738 0.09917 -0.07065 0.08426 0.04553 -0.04839 -0.03020 -0.08471 0.00038 0.11632 0.43058 -0.56253 -0.18342 -0.25030 0.56371 -0.59442 -0.36609 -0.34130 -0.32957 0.08024 -0.04055 -0.07293 0.07319 0.04390 0.06107 -0.45889 0.01193 0.20879 0.42219 0.07570 0.05249 -0.16917 0.09456 -0.15534 -0.03507 -0.08226 0.18633 0.05643 -0.29884 0.30729 0.21431 0.42952 -0.86818 0.69385 -0.17483 -0.74951 1.66086 1.53011 -1.11647 1.06661 0.24125 0.28630 -0.13695 -0.27765 0.00251 0.56190 0.32494 -0.26308 0.16881 -0.36828 -0.00220 -0.01016 0.04165 -0.23575 -0.05269 0.05900 -0.05129 -0.04088 0.09366 -0.01246 -0.07763 -0.06424 -0.11454 -0.02448 -0.20382 0.14433 -0.23926 0.16321 0.00200 -0.04746 0.03909 -0.22346 0.22459 0.30244 3.76593 0.24824 -0.21505 0.28179 0.04286 -0.54122 -0.44360 0.08202 0.28273 -0.11848 -0.17676 -0.54501 -0.13838 0.13334 0.07536 -0.91870 0.03660 -0.11032 -0.03174 -0.04460 -0.17888 -0.05113 -0.00799 -0.05913 -0.06965 -0.09986 -0.10351 0.00935 -0.33907 -0.07237 -0.49299 -0.06391 0.40656 0.25584 0.18023 0.12686 0.74802 0.15794 0.13648 -0.15447 0.31708 -0.80346 -0.00757 0.25951 0.05397 0.20578 -0.08974 0.09278 0.31628 0.93184 0.38975 0.22788 0.22139 -1.69359 -0.71294 1.18856 0.08002 -0.38942 0.47358 0.04118 -0.57308 -0.23612 1.53382 2.37529 -1.69793 -0.63301 -0.00779 0.37030 0.68001 -0.53431 -0.05856 0.05784 0.09085 -0.48386 -2.26633 -0.02421 -0.00952 0.00835 -0.00462 0.06179 -0.02869 -0.07880 0.00118 0.00271 0.00004 0.10396 -0.02286 -0.01020 0.00326 -0.01697 -0.08776 -0.00606 0.00005 0.00209 -0.00004 0.05350 0.00825 0.00644 0.01477 -0.02272 -0.02772 -0.00339 0.00005 -0.00042 0.00040 0.00284 0.00122 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 O 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.7508 -1.2701 2.7377 3.1100 -132.2200 -172.6218 -159.6165 -6.5324 0.6643 -8.4110 22.5994 -17.8024 -4.7971 -6.5324 0.6643 -8.4110 -2.6029 11.9952 -25.2089 -22.6459 -59.5015 50.2203 -67.8149 19.2501 -15.6224 -83.9516 -21652.2480 -2035.2024 -1211.9977 463.6783 -452.0175 465.6111 -182.3331 -434.6849 -159.7237 -4638.5857 -4284.5910 -567.4830 -26.8480 -137.1223 221.5171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:13,14,27,25,26,23,24,16,17,18,19,7,12,21,9,15,22,20,6,8,10,11,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1/rA:53O1O1ONNCCCCC3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s7;s1s5s6;s2s4s8;s8;s9;s9;s12;s15;s15;s16;s17;s3s18s19;s3;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s9;s4;s12;s12;s5;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4511829 0.0526674 0.0499921 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= 289 289 290 290 290 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 16411 LenP2D= 49786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.12D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 287 287 288 288 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1187.01828822124 -1186.93999206713 0.078296154106 -1187.35685925595 -0.416867188818 -1187.33688484933 0.019974406621 -1187.52411910335 -0.187234254022 -1187.57036577525 -0.046246671895 -1187.57180044224 -0.001434666988 -1187.57232297162 -0.000522529383 -1187.57234586633 -0.000022894709 -1187.57232346390 0.000022402428 -1187.57232818470 -0.000004720802 -1187.57232617952 0.000002005178 -1187.57233220401 -0.000006024488 -1187.57233246394 -0.000000259927 -1187.57233247323 -0.000000009293 -1187.57233247340 -0.000000000171 -1187.57233247354 -0.000000000140 -1187.57233247357 -0.000000000025 -1187.57233247 18 1.182719924558e+03 -7.282614445663e+03 2.654225447416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. -2.95385166e-01 -4.99679417e-01 1.07710461e+00 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 8 8 8 7 7 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 1 1 1 1 1 0.005879654 -0.047230809 -0.053180188 -0.001149814 0.058656695 0.038865056 -0.010015502 -0.002929032 0.000037677 -0.009862185 -0.011149385 -0.007268860 0.011728021 0.012273359 0.013863839 0.004083949 0.008217151 -0.007850204 -0.003462971 -0.014527165 0.003744933 0.002224959 -0.008817461 0.002759350 -0.002361345 -0.007477559 0.006724087 -0.011643725 0.037371183 0.034132250 0.014374884 -0.045455273 -0.028849776 0.004218102 0.016007814 0.005847046 0.002588358 -0.001112784 0.005949479 0.001233214 -0.005157107 -0.001309081 0.007617554 0.005266703 -0.003256545 0.004451686 -0.000350379 -0.004838279 0.001620449 -0.000305869 0.005241055 -0.001770916 -0.000475148 0.000995818 -0.001840779 -0.000524254 0.004852883 0.001168471 -0.001233366 -0.014348541 0.002503017 0.000066061 -0.008205157 0.003654642 0.004566987 0.010029200 0.000450034 0.001315145 0.002743349 0.007744141 -0.003589180 -0.005593413 -0.009504784 0.001677485 0.005656773 -0.000030789 -0.004816368 -0.007717534 -0.009840194 -0.003045544 -0.003196063 -0.015317872 0.000002102 0.007576044 -0.000550687 0.003252677 -0.000335306 0.002450615 0.001852995 -0.001254806 0.002553343 0.008102958 -0.005792958 0.000370999 0.005430173 -0.004654933 -0.003255608 0.005372563 0.001994295 0.000838278 -0.005292795 0.000639670 0.001030412 -0.008531691 -0.001609342 0.001069000 -0.004304407 -0.001875812 0.002209520 0.005305066 -0.006446494 0.005301518 -0.001885889 0.001062466 -0.003650574 0.002949102 0.005071794 0.001673839 0.004097195 -0.003873537 -0.003463130 -0.004286172 -0.002104023 0.006147156 -0.001247220 0.002165455 0.002727064 0.001594135 -0.003260214 0.002453141 0.001334423 0.003204313 -0.002949060 -0.000833918 -0.002239021 -0.003870267 -0.000664816 0.005102328 0.000473999 -0.000033466 0.004459367 -0.002959895 -0.000683722 0.004943405 0.000936928 0.003426689 0.005043631 0.000843831 0.000473947 -0.000285399 -0.004127472 0.001089126 0.002238157 -0.000370590 -0.002372099 -0.003898323 -0.004622621 -0.001368858 -0.001699910 0.058656695 0.011187133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.59129105136 -1187.59132868053 -0.000037629176 -1187.59132864046 0.000000040076 -1187.59132880532 -0.000000164868 -1187.59132884733 -0.000000042003 -1187.59132885672 -0.000000009397 -1187.59132885716 -0.000000000434 -1187.59132885718 -0.000000000024 -1187.59132885715 0.000000000034 -1187.59132886 9 1.181627814366e+03 -7.233988723003e+03 2.630482039532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799141 -18.740183 -18.736049 -14.038393 -14.035705 -10.012007 -10.009082 -9.972810 -9.967208 -9.967004 -9.963089 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0.652578 0.658463 0.662138 0.677243 0.707223 0.710046 0.713677 0.727859 0.742668 0.751942 0.769529 0.792232 0.802065 0.811926 0.827506 0.841686 0.846033 0.859462 0.864777 0.874920 0.886050 0.890294 0.900974 0.906781 0.914073 0.919918 0.929275 0.936222 0.942371 0.961362 0.965091 0.972053 0.987488 0.999727 1.006079 1.016793 1.021145 1.038260 1.043544 1.048709 1.058734 1.071403 1.075612 1.079523 1.095390 1.118234 1.124387 1.125541 1.136911 1.154374 1.162636 1.171080 1.180481 1.189594 1.214446 1.230473 1.236830 1.269569 1.276639 1.300971 1.304672 1.311686 1.340309 1.362011 1.369772 1.393752 1.461586 1.475923 1.490479 1.549142 1.693098 1.718937 1.807435 22.296511 22.330507 22.405187 22.446040 22.515108 22.515611 22.529068 22.550771 22.567297 22.585937 22.597394 22.604502 22.619967 22.631992 22.642666 22.654316 22.667097 22.674318 22.676525 22.712503 22.771061 22.778495 31.452397 31.518177 41.556826 41.562504 41.572441 29.115912 29.117630 29.117622 22.044944 22.044801 15.957136 15.956724 15.956838 15.958044 15.957795 15.957910 15.954748 15.955309 15.954511 15.954324 15.960173 15.954943 15.954964 15.955869 15.954336 15.956036 15.956011 15.956149 15.957138 15.954710 15.957168 15.957097 2.522981 2.325742 2.512061 2.155673 2.030114 1.518958 1.518148 1.443970 1.600898 1.627826 1.620151 1.597602 1.604531 1.677276 1.640125 1.356991 1.447138 1.593124 1.660643 1.442000 1.454876 1.543616 1.471941 1.396539 1.413275 1.403129 1.488412 1.303856 1.291036 1.190729 1.251942 1.154026 1.333179 1.279075 1.288438 1.273847 1.419297 1.188087 1.410428 1.162893 1.259767 1.360124 1.220283 1.340215 1.300905 1.667252 1.938425 1.741437 1.179107 1.168795 1.572817 1.309192 1.091659 1.391247 1.530141 1.463153 1.427943 1.387518 1.281987 1.317897 1.386822 1.900952 1.563395 1.136790 1.671532 1.413574 1.554076 1.801912 2.245490 2.347695 1.748392 1.381316 1.452534 1.400313 1.751783 2.084903 2.011182 1.329096 1.965023 1.357846 1.303858 1.030496 1.442055 1.539454 1.377441 1.492475 1.397649 1.315115 1.313869 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2.326525 2.602394 2.305590 2.332540 2.438247 2.514751 2.662084 2.610963 2.674602 2.620092 2.659449 2.629174 2.655400 2.603514 2.621017 2.894708 2.802244 2.819216 2.877010 2.926323 2.882366 2.815804 2.917433 3.005258 2.977158 2.963461 2.886857 2.913865 2.973301 2.977796 3.006894 2.888305 3.058944 3.050147 2.847523 2.833155 2.746764 2.671493 2.692748 2.896282 2.622193 2.657214 2.710173 2.813441 2.698387 2.547430 2.705297 2.723403 2.746878 3.036830 2.811316 2.743699 2.719670 2.754076 2.750166 3.066201 2.735420 2.899128 2.842962 2.829510 2.907617 3.130119 2.937345 3.227868 3.765332 5.180125 5.183709 5.385168 57.407773 57.408070 57.414243 57.409201 57.409589 57.409709 57.408946 57.406216 57.408849 57.399537 57.399876 57.397622 57.396375 57.395465 57.391148 57.387439 57.378678 57.388689 57.385514 57.398065 57.381475 57.383050 80.074447 80.070481 105.844210 105.841671 105.842389 1.181627814366D+03 PT11068.700S 2018-04-19T15:16:55.000+02:00 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 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 O 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13242 0.85926 0.96896 0.83514 1.30080 1.06168 1.05370 0.43697 0.31470 0.26012 1.13242 0.85926 0.96844 0.84038 1.31065 1.06059 1.04508 0.44344 0.25342 0.32078 1.13229 0.85935 0.94255 0.90605 1.02286 1.28897 1.13728 0.20843 0.45461 0.32304 1.15918 0.83112 0.82284 0.72315 0.97385 1.00372 1.13201 0.14989 0.17222 0.38721 1.15916 0.83114 0.82316 0.71262 0.99186 1.08198 1.03987 0.17936 0.32275 0.23319 1.17434 0.81404 0.73270 0.60289 0.91969 0.79350 0.89045 0.16870 0.00326 0.07826 1.17430 0.81414 0.72550 0.63577 0.88759 0.88764 0.88733 0.10769 0.12859 0.15821 1.17436 0.81404 0.73463 0.59039 0.89934 0.85054 0.84668 0.09282 0.07277 0.07356 1.17434 0.81417 0.72527 0.54703 0.85074 0.87901 0.87975 0.02278 0.07707 0.06886 1.17449 0.81400 0.79141 0.22472 0.87678 0.79585 0.83658 0.14080 0.13271 0.11902 1.17449 0.81406 0.79198 0.22487 0.89142 0.83650 0.78105 0.11727 0.08217 0.14321 1.17422 0.81412 0.71813 0.72178 0.86777 0.87870 0.94600 0.07783 0.13920 0.28924 1.17423 0.81431 0.72632 0.68768 0.91563 0.89244 0.91396 0.21951 0.17128 0.21508 1.17422 0.81431 0.72605 0.68669 0.91530 0.91858 0.88868 0.21130 0.22395 0.14838 1.17432 0.81397 0.75122 0.38481 0.89964 0.79645 0.91824 -0.12548 0.17979 -0.27937 1.17437 0.81401 0.75173 0.53705 0.92131 0.77678 0.93236 0.11114 0.24685 0.14453 1.17435 0.81395 0.74849 0.56498 0.91268 0.77750 0.93951 0.09730 0.22861 0.15086 1.17432 0.81405 0.74900 0.54959 0.92112 0.79371 0.92690 0.09196 0.22912 0.15326 1.17427 0.81409 0.74569 0.52089 0.92425 0.81523 0.92212 0.05629 0.26663 0.12797 1.17441 0.81400 0.77813 0.28290 0.77753 0.81052 0.96843 -0.04395 0.17588 -0.10805 1.17436 0.81406 0.74458 0.67990 0.85016 0.96494 0.79761 0.09463 0.20101 0.10062 1.17435 0.81392 0.75647 0.39254 0.90140 0.81573 0.89003 -0.15594 0.09190 -0.11153 1.17435 0.81405 0.75104 0.53732 0.92106 0.81748 0.89468 0.05909 0.24521 0.22184 1.17436 0.81400 0.75227 0.55277 0.94943 0.79530 0.88357 0.13606 0.18572 0.13542 1.17439 0.81412 0.75612 0.50531 0.93514 0.80102 0.88474 0.10943 0.17361 0.07271 1.17439 0.81411 0.75605 0.50797 0.92021 0.80390 0.89671 -0.04970 0.22090 0.18093 1.17439 0.81414 0.75619 0.51542 0.93835 0.80253 0.87943 0.11674 0.18520 0.06082 0.50292 0.26534 0.51325 0.26721 0.51021 0.25395 0.50563 0.23353 0.51195 0.27971 0.49154 0.17916 0.50959 0.25446 0.50085 0.23853 0.48792 0.16889 0.51962 0.27943 0.51382 0.25859 0.51487 0.25430 0.51643 0.27728 0.51377 0.25298 0.51437 0.26673 0.51876 0.22992 0.51840 0.23837 0.51427 0.22702 0.52049 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18.0727441,-14.5568991,-3.515845,-5.1682041,-2.102869,-6.295982 C01 [X(C22H26N2O3)] -0.2948268 -0.5034541 0.9932547 @ -0.000002205 0.000012410 0.000005929 -0.000001433 -0.000025776 0.000009734 -0.000005342 0.000013624 -0.000015404 -0.000030789 -0.000008618 -0.000030950 0.000033176 0.000013585 -0.000002781 0.000012199 -0.000009848 0.000046131 0.000000149 0.000000829 -0.000003210 -0.000015787 -0.000004041 0.000001226 -0.000009272 -0.000008969 -0.000010051 -0.000019629 -0.000013041 -0.000016128 0.000019206 0.000022952 0.000015839 0.000005824 -0.000009795 0.000007536 0.000001706 -0.000013410 0.000008563 -0.000007095 -0.000001759 -0.000001405 0.000007190 0.000011961 0.000014809 -0.000014920 -0.000004613 0.000001300 -0.000007859 -0.000004655 0.000002835 0.000024792 0.000013154 0.000008973 0.000017421 0.000008238 0.000002080 -0.000009616 -0.000006764 -0.000005125 -0.000000836 -0.000011319 0.000008221 -0.000000854 0.000010967 -0.000002255 0.000004287 0.000003597 -0.000012740 -0.000002768 0.000001979 -0.000001680 -0.000001306 0.000002587 -0.000006884 0.000005455 0.000009299 -0.000009696 0.000000836 0.000008158 -0.000004216 0.000000665 -0.000001788 -0.000001342 0.000001001 -0.000007053 0.000004702 -0.000000170 0.000000210 -0.000007590 0.000005120 -0.000003235 0.000003276 -0.000004429 -0.000005253 -0.000007167 0.000011851 0.000000886 0.000012162 -0.000001407 -0.000003306 0.000002030 -0.000003807 -0.000009569 0.000012530 -0.000007442 0.000001928 -0.000003033 -0.000000385 -0.000001772 -0.000008026 -0.000001168 -0.000006914 0.000002630 -0.000003247 -0.000007283 0.000008544 0.000004314 0.000004420 -0.000004110 -0.000003758 -0.000003157 -0.000006184 0.000003278 -0.000005203 0.000003066 0.000004654 0.000007581 0.000002685 -0.000000824 -0.000005048 0.000006396 -0.000002780 0.000005224 -0.000001105 -0.000001032 -0.000002226 0.000004313 -0.000001215 0.000001769 -0.000005764 -0.000002375 -0.000002736 0.000005431 -0.000001030 0.000002493 0.000000731 0.000003388 0.000007931 -0.000008480 -0.000000872 0.000003921 -0.000004807 0.000000544 0.000009301 -0.000010706 -0.000001402 0.000008147 -0.000010832 340.2469999999998 AuxInfo=1/0/N:13,14,27,25,26,23,24,16,17,18,19,7,12,21,9,15,22,20,6,8,10,11,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1/rA:53O1O1ONNCCCCC3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s7;s1s5s6;s2s4s8;s8;s9;s9;s12;s15;s15;s16;s17;s3s18s19;s3;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s9;s4;s12;s12;s5;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299798 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:13,14,27,25,26,23,24,16,17,18,19,7,12,21,9,15,22,20,6,8,10,11,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1/rA:53O1O1ONNCCCCC3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s7;s1s5s6;s2s4s8;s8;s9;s9;s12;s15;s15;s16;s17;s3s18s19;s3;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s9;s4;s12;s12;s5;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24012.inp" -scrdir="/scratch/" chk=000299798-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 000299798 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 16 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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| 0.000238 0.000052 0.071808 0.023626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.304545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2234.2874913259 322 752 322 98 98 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 53 53 53 1.00e+00 60 F C22H26N2O3 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 0 0 0 340.2469999999998 AuxInfo=1/0/N:13,14,27,25,26,23,24,16,17,18,19,7,12,21,9,15,22,20,6,8,10,11,4,5,1,2,3/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1/rA:53O1O1ONNCCCCC3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s5;s7;s1s5s6;s2s4s8;s8;s9;s9;s12;s15;s15;s16;s17;s3s18s19;s3;s21;s22;s22;s23;s24;s25s26;s6;s7;s7;s8;s9;s4;s12;s12;s5;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4511829 0.0526674 0.0499921 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= 23005 NPrTT= 117048 LenC2= 16411 LenP2D= 49786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.12D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 287 287 287 288 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1187.05406030409 -1186.86917957826 0.184880725826 -1187.35096306971 -0.481783491448 -1187.38312654985 -0.032163480142 -1187.57054463130 -0.187418081452 -1187.58872405225 -0.018179420950 -1187.59082248207 -0.002098429823 -1187.59120767588 -0.000385193802 -1187.59122875552 -0.000021079641 -1187.59133902588 -0.000110270365 -1187.59134419183 -0.000005165944 -1187.59134002727 0.000004164558 -1187.59134741449 -0.000007387224 -1187.59134763586 -0.000000221370 -1187.59134764468 -0.000000008816 -1187.59134764528 -0.000000000604 -1187.59134764534 -0.000000000054 -1187.59134764539 -0.000000000048 -1187.59134765 18 1.181627533595e+03 -7.233988005640e+03 2.630481633073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 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= 580000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 4.98D+02 9.06D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.52D+02 1.91D+00. 159 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 4.76D-01 5.22D-02. 159 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.02D-04 9.35D-04. 97 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.65D-08 1.25D-05. 8 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.65D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.73D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 744 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.876 -15.326 222.365 10.748 35.470 196.986 535.921 -38.359 424.759 31.420 113.561 390.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7528.300S 2018-04-19T15:48:29.000+02:00 -18.79914 -18.74019 -18.73605 -14.03840 -14.03570 -10.01202 -10.00908 -9.97281 -9.96721 -9.96701 -9.96309 -9.92337 -9.92040 -9.91680 -9.91648 -9.91596 -9.91584 -9.91253 -9.91239 -9.91184 -9.91163 -9.91015 -9.90981 -9.90791 -9.90702 -9.89567 -9.88799 -0.97612 -0.95969 -0.94885 -0.87100 -0.84585 -0.79018 -0.78134 -0.74406 -0.72998 -0.71009 -0.69001 -0.68796 -0.67871 -0.67124 -0.63355 -0.62324 -0.60880 -0.60595 -0.57552 -0.56587 -0.55320 -0.53691 -0.52483 -0.51402 -0.50110 -0.48867 -0.48650 -0.46994 -0.46780 -0.45773 -0.43397 -0.43237 -0.42976 -0.41647 -0.41271 -0.40251 -0.40081 -0.39542 -0.39115 -0.38943 -0.38409 -0.37824 -0.37621 -0.37441 -0.37045 -0.35841 -0.35750 -0.34892 -0.34681 -0.34371 -0.33980 -0.32936 -0.32356 -0.31981 -0.31668 -0.31334 -0.30862 -0.30541 -0.29680 -0.29275 -0.28776 -0.28722 -0.28098 -0.23831 -0.23052 -0.22995 -0.22571 -0.22459 -0.21082 -0.20472 -0.19863 -0.05227 -0.04321 -0.04263 -0.04010 -0.03387 -0.02629 0.04296 0.04592 0.06869 0.07957 0.08160 0.08389 0.08768 0.08974 0.09112 0.09460 0.09584 0.09881 0.11031 0.11211 0.12043 0.12650 0.12841 0.13258 0.13346 0.13896 0.14052 0.14240 0.14537 0.14745 0.15200 0.15684 0.15854 0.15924 0.16265 0.17127 0.17481 0.17748 0.17998 0.18240 0.18626 0.19019 0.19630 0.20001 0.21022 0.21190 0.21714 0.22027 0.22771 0.23797 0.24066 0.24305 0.25055 0.26255 0.26524 0.26988 0.27696 0.28002 0.28307 0.28689 0.29003 0.29460 0.29622 0.30483 0.30721 0.31347 0.31992 0.32112 0.33026 0.33206 0.33371 0.33776 0.33863 0.34287 0.34849 0.34998 0.35297 0.35555 0.36138 0.36614 0.37079 0.37444 0.37812 0.38052 0.38784 0.39124 0.39296 0.39775 0.40061 0.40746 0.41115 0.41372 0.41752 0.42104 0.42639 0.42937 0.43265 0.43441 0.44068 0.44263 0.44520 0.45494 0.46694 0.46957 0.47461 0.48445 0.48641 0.49139 0.49324 0.49690 0.51006 0.51454 0.53162 0.54252 0.55312 0.56403 0.58143 0.59775 0.60367 0.61271 0.61915 0.62197 0.62404 0.64056 0.65255 0.65846 0.66215 0.67722 0.70723 0.71006 0.71367 0.72787 0.74268 0.75193 0.76953 0.79225 0.80206 0.81194 0.82750 0.84169 0.84603 0.85947 0.86478 0.87493 0.88605 0.89029 0.90097 0.90678 0.91408 0.91992 0.92927 0.93622 0.94237 0.96137 0.96509 0.97206 0.98749 0.99974 1.00611 1.01679 1.02114 1.03828 1.04359 1.04871 1.05873 1.07139 1.07561 1.07951 1.09539 1.11824 1.12438 1.12554 1.13690 1.15437 1.16263 1.17107 1.18047 1.18959 1.21445 1.23047 1.23682 1.26957 1.27665 1.30098 1.30467 1.31169 1.34031 1.36201 1.36979 1.39373 1.46160 1.47591 1.49049 1.54914 1.69310 1.71894 1.80743 22.29651 22.33050 22.40519 22.44604 22.51511 22.51561 22.52907 22.55077 22.56729 22.58594 22.59739 22.60450 22.61997 22.63199 22.64266 22.65431 22.66710 22.67431 22.67652 22.71250 22.77106 22.77849 31.45239 31.51817 41.55682 41.56250 41.57244 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 51 52 53 O O O N N 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 H H H H H -0.261683 -0.270876 -0.278891 -0.348999 -0.362005 -0.168694 -0.396503 -0.143940 -0.038999 0.091289 0.141733 -0.603943 -0.718104 -0.698335 0.474759 -0.408632 -0.408728 -0.387407 -0.348855 0.360154 -0.416264 0.429586 -0.423499 -0.382162 -0.223291 -0.218631 -0.238931 0.243957 0.212768 0.239956 0.261982 0.208851 0.336360 0.230190 0.261500 0.349093 0.195056 0.223437 0.226778 0.204431 0.228794 0.214547 0.251140 0.237435 0.254227 0.250417 0.222203 0.223050 0.228756 0.259837 0.227605 0.227730 0.229749 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.261683 -0.270876 -0.278891 -0.012638 -0.012912 0.075263 0.056222 0.118042 0.169852 0.091289 0.141733 -0.112253 -0.072833 -0.050563 0.474759 -0.157492 -0.171293 -0.133181 -0.098438 0.360154 0.028989 0.429586 -0.194743 -0.122326 0.004315 0.009099 -0.009182 0.00000 -2.22943384e-01 2.07594189e-01 -1.11095142e+00 3.71875655e+02 -1.53264818e+01 2.22365100e+02 1.07483144e+01 3.54696020e+01 1.96986179e+02 -6.4302 -0.0006 0.0005 0.0015 1.9115 3.6371 10.8780 14.4647 14.7738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4718 14.0637 14.3737 21.4885 32.4605 41.6034 46.6171 64.5162 71.2323 102.9063 103.5378 113.5734 144.7569 153.0147 173.5133 194.1952 208.5478 229.4784 246.6781 278.2296 286.5665 301.1207 315.4371 346.4471 362.1653 394.1849 402.3075 405.6308 412.0560 414.5212 444.6633 448.2121 462.9803 487.4587 494.6547 537.2918 543.1732 578.7808 599.1016 614.0655 618.9693 631.4574 635.6360 695.4677 702.1435 723.1263 730.1775 739.8808 745.5281 756.0513 789.7499 801.6702 812.3085 823.9205 833.7711 845.5854 855.4394 874.1501 903.2002 913.4711 919.2938 933.1812 941.6982 951.7376 965.6538 966.5560 975.1636 979.1719 990.0065 996.4936 1003.2183 1007.0905 1013.5316 1024.2762 1028.1206 1055.9576 1086.1861 1094.2414 1116.0168 1120.4761 1137.6050 1172.9226 1179.1565 1186.8287 1194.5357 1198.5143 1203.3593 1213.6919 1224.1327 1230.1453 1231.7795 1239.2323 1252.2193 1285.1653 1300.5272 1309.5278 1312.2593 1316.1910 1319.5326 1333.2442 1352.2629 1355.7670 1366.2127 1379.6492 1380.9557 1391.2041 1394.0706 1398.2079 1415.7331 1419.2588 1435.8499 1441.0639 1444.3373 1464.8194 1466.6918 1471.2385 1480.6014 1483.8220 1486.6717 1498.6545 1501.9306 1580.4227 1596.6641 1618.9087 1622.1771 1623.9163 1629.5991 2931.9055 2936.7343 2959.2891 2964.4046 2975.4581 2983.6375 2998.1464 3012.1010 3027.0010 3047.2929 3050.0589 3066.0437 3072.1251 3077.9142 3080.1038 3114.2090 3118.3649 3121.2564 3128.6398 3142.1601 3158.3227 3161.7271 3166.8378 3170.3617 3479.3204 3516.3959 3.9462 4.3734 4.8636 3.9834 4.5840 4.3974 5.1111 4.7030 4.7169 4.2586 4.8712 3.3604 5.0069 5.9854 4.2812 4.7235 3.2770 1.1694 3.7245 3.8543 1.0591 5.4186 2.7747 3.2352 2.2198 3.6818 2.8222 2.3878 3.1368 3.8027 3.4024 7.8168 4.2546 3.6630 4.3436 2.9692 3.1680 3.8830 3.0023 4.7852 5.2954 3.6528 4.0566 1.6913 2.1545 3.1175 1.6537 1.8936 2.7359 3.4383 3.5193 3.4022 2.0457 2.0182 2.3531 2.4799 1.2540 2.1239 1.8326 1.3395 1.4705 2.2541 1.4724 1.8156 1.3654 1.7604 6.5202 1.4284 6.1329 1.3411 2.7456 2.3352 1.7377 2.4562 2.1415 2.7533 1.5620 2.0371 1.5424 1.6541 1.6924 1.0538 1.2620 1.1091 1.9519 1.3948 1.2211 1.9394 2.5412 2.8010 1.2760 1.3562 1.2871 1.6938 1.4149 1.4265 1.4850 1.3968 1.4115 1.5362 1.3953 1.6787 1.6674 1.2250 4.9227 3.7413 2.2599 1.5534 1.7985 2.5187 2.6414 2.1468 1.0863 1.0476 1.1072 1.1539 1.0545 1.0513 2.3271 1.0636 2.3694 6.9298 6.2041 6.1036 6.4093 5.9413 6.1956 1.0814 1.0575 1.0511 1.0643 1.0367 1.0655 1.1031 1.0610 1.0843 1.1008 1.0970 1.0981 1.0999 1.1022 1.0999 1.0878 1.0898 1.0897 1.0867 1.0926 1.0966 1.0936 1.0949 1.0991 1.0759 1.0756 0.0002 0.0005 0.0006 0.0011 0.0028 0.0045 0.0065 0.0115 0.0141 0.0266 0.0308 0.0255 0.0618 0.0826 0.0759 0.1050 0.0840 0.0363 0.1335 0.1758 0.0512 0.2895 0.1627 0.2288 0.1715 0.3371 0.2691 0.2315 0.3138 0.3850 0.3964 0.9252 0.5373 0.5128 0.6262 0.5050 0.5507 0.7664 0.6349 1.0631 1.1953 0.8581 0.9657 0.4820 0.6258 0.9605 0.5195 0.6108 0.8959 1.1580 1.2933 1.2883 0.7953 0.8072 0.9638 1.0447 0.5406 0.9562 0.8808 0.6585 0.7322 1.1566 0.7693 0.9689 0.7502 0.9690 3.6532 0.8069 3.5415 0.7846 1.6281 1.3954 1.0517 1.5183 1.3337 1.8088 1.0858 1.4371 1.1318 1.2236 1.2904 0.8542 1.0338 0.9204 1.6410 1.1804 1.0418 1.6832 2.2436 2.4973 1.1407 1.2271 1.1891 1.6483 1.4100 1.4413 1.5066 1.4257 1.4480 1.6089 1.5032 1.8180 1.8336 1.3738 5.5311 4.2663 2.5876 1.7893 2.1238 2.9892 3.2085 2.6266 1.3352 1.3244 1.4034 1.4715 1.3620 1.3638 3.0303 1.4075 3.1491 10.1980 9.3188 9.4250 9.9370 9.2312 9.6938 5.4769 5.3734 5.4232 5.5106 5.4077 5.5885 5.8423 5.6716 5.8538 6.0226 6.0129 6.0820 6.1162 6.1523 6.1478 6.2158 6.2436 6.2548 6.2673 6.3556 6.4449 6.4408 6.4697 6.5086 7.6737 7.8362 0.1804 0.1618 1.1004 0.1196 0.0978 0.7014 0.1884 0.2664 0.8992 4.0683 0.5777 1.1097 1.7544 2.4710 2.8695 1.2650 3.4361 0.0796 1.6341 3.6069 0.1264 0.9747 0.0860 5.1994 1.7701 10.9922 0.7374 1.5762 4.6242 18.9501 3.8431 0.0933 0.4068 8.1454 8.1218 11.8469 16.0352 11.6381 7.8407 6.8920 6.7386 20.9490 19.6886 32.0782 31.8302 4.1449 135.0932 83.3242 15.4281 9.3887 0.4147 7.1691 18.9142 4.1237 19.3797 19.2764 0.3254 45.0592 12.7915 4.3485 0.6209 3.2871 1.2900 0.6415 0.5527 1.0470 96.3874 4.2553 0.1968 0.5478 6.7114 9.4100 1.9515 26.3595 7.5130 33.7793 7.6089 11.4107 13.4991 15.9398 6.1868 0.4817 109.6689 4.7804 6.7930 31.1545 3.4385 41.5138 131.9400 201.2464 5.3074 75.7739 4.8167 4.0036 54.6223 11.1393 3.4432 6.1797 18.2372 2.7940 35.0180 14.0260 4.9001 19.9472 9.2386 12.8222 221.5110 41.5777 14.4861 4.1554 0.8192 14.7929 5.7219 3.0747 13.8641 61.1015 6.2362 24.1242 2.5732 25.3188 146.7217 10.4516 0.9420 10.5590 66.5967 260.0769 403.4903 17.8969 27.4999 14.5914 25.4787 28.8190 21.6147 29.6333 13.5830 6.5791 17.1937 44.1055 73.1200 47.7908 9.7156 40.8897 9.8191 10.7525 23.7443 0.6558 26.7401 35.1232 14.2468 3.7947 10.6613 73.5779 26.4719 8 8 8 7 7 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 1 1 1 1 1 0.03 0.01 -0.01 -0.03 0.02 -0.07 -0.01 0.03 -0.01 0.00 0.00 -0.03 0.01 0.03 -0.03 0.02 -0.01 0.01 0.07 0.03 0.05 -0.01 0.03 -0.03 0.09 -0.02 0.08 0.02 0.01 -0.01 -0.01 0.02 -0.05 -0.01 0.03 -0.03 0.04 -0.04 0.01 0.11 -0.10 0.14 -0.01 0.04 -0.02 0.00 0.06 -0.03 -0.02 0.02 -0.01 0.00 0.06 -0.03 -0.02 0.01 -0.01 -0.01 0.04 -0.02 -0.03 -0.01 0.00 -0.03 -0.02 0.01 -0.08 -0.15 0.15 0.00 0.09 -0.13 -0.08 -0.17 0.16 -0.01 0.07 -0.12 -0.05 -0.06 0.03 0.01 -0.05 0.04 0.07 0.07 0.02 0.11 0.04 0.08 -0.02 0.03 -0.03 0.12 0.04 0.11 -0.01 -0.01 -0.05 -0.01 0.04 -0.03 -0.02 0.03 -0.02 0.01 0.04 -0.04 0.02 -0.10 -0.02 0.05 -0.05 0.03 0.02 0.02 -0.03 0.09 -0.16 0.11 0.14 -0.09 0.19 0.12 -0.12 0.15 0.01 0.08 -0.03 -0.03 0.00 -0.01 0.01 0.08 -0.03 -0.03 0.00 0.00 -0.05 -0.02 -0.02 -0.02 -0.02 0.03 -0.10 -0.23 0.26 0.03 0.18 -0.23 -0.12 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