Gaussian 09 GINC-KIMIK2066 CBGUSER 000014720 EM64L-G09RevD.01 19-Apr-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 300.2674999999998 0 1 AuxInfo=1/0/N:25,7,8,24,23,21,11,12,20,18,16,14,5,3,2,22,6,19,17,10,15,13,9,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s4;s9;s6;s10s11;s10;s9;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s22;s21s23;s22;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s16;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22469.inp" -scrdir="/scratch/" chk=000014720.chk nprocshared=4 mem=3GB #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 000014720 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 12 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 1 1 1 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 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 0 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 25 2 3 7 8 4 26 27 5 28 29 6 9 6 30 31 11 32 33 34 35 36 37 10 14 12 13 12 38 39 15 18 16 40 16 17 41 19 21 20 42 20 22 43 24 44 23 25 24 45 46 47 48 49 1.5472 1.5367 1.5406 1.542 1.5238 1.0985 1.0971 1.524 1.0972 1.0988 1.4063 1.4354 1.5066 1.0968 1.0973 1.3919 1.0958 1.0958 1.0958 1.0959 1.0944 1.0963 1.4205 1.4019 1.4136 1.4499 1.3938 1.0878 1.0866 1.4222 1.4121 1.395 1.0875 1.4039 1.4459 1.0869 1.4143 1.4207 1.3936 1.0868 1.3901 1.4062 1.087 1.3984 1.0868 1.3904 1.4992 1.3851 1.0864 1.0861 1.096 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 26 1 1 1 5 5 28 2 2 6 3 3 3 6 6 30 4 4 5 1 1 1 32 32 33 1 1 1 35 35 36 4 4 10 9 9 12 6 6 12 10 10 11 10 10 15 9 9 16 13 13 16 14 14 15 15 15 19 13 13 20 17 17 20 18 18 19 17 17 24 19 19 23 22 22 24 21 21 23 22 22 22 47 47 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 7 8 7 8 8 4 26 27 26 27 27 5 28 29 28 29 29 6 9 9 6 30 31 30 31 31 5 11 11 32 33 34 33 34 34 35 36 37 36 37 37 10 14 14 12 13 13 12 38 38 11 39 39 15 18 18 16 40 40 16 17 17 15 41 41 19 21 21 20 42 42 20 22 22 19 43 43 24 44 44 23 25 25 24 45 45 23 46 46 47 48 49 48 49 49 108.9472 109.1063 110.4509 108.9548 111.4076 107.9307 116.1154 109.2094 107.585 106.5001 109.599 107.5418 112.1164 110.8194 109.3172 109.2269 108.8258 106.3508 119.4463 120.4742 120.0296 113.4872 109.9031 108.2031 108.5234 109.5615 106.9623 122.9742 119.0762 117.9099 111.1279 111.1495 111.3308 107.8052 107.61 107.6416 110.9417 112.4484 110.933 107.7459 107.5436 107.001 120.895 121.9826 117.1214 116.4771 120.5244 122.9982 120.7337 120.3493 118.9169 122.7177 121.511 115.7693 120.7574 122.6777 116.5649 122.2961 121.3629 116.3395 116.7749 121.0768 122.1482 122.5172 115.9808 121.502 119.2358 124.6898 116.0744 122.8303 121.4518 115.7178 119.4977 121.0857 119.4165 120.7944 116.7382 122.4674 122.4841 121.2055 116.3105 121.0034 122.3482 116.6484 119.4088 121.4814 119.1098 119.9436 119.8989 120.1575 112.0198 110.6502 110.6446 106.7792 106.7706 109.8293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 26 26 27 27 1 1 1 28 28 28 29 29 29 2 2 9 9 2 2 6 6 3 3 30 30 31 31 4 4 5 5 4 4 14 14 4 4 10 10 9 9 13 13 9 9 12 12 6 6 38 38 10 10 18 18 10 10 15 15 9 9 40 40 13 13 17 17 13 13 16 16 15 15 21 21 15 15 19 19 13 13 42 42 17 17 22 22 17 17 20 20 17 17 44 44 19 19 25 25 19 19 19 23 23 23 22 22 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 6 6 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 24 24 24 24 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 9 6 9 6 9 6 30 31 6 30 31 6 30 31 5 11 5 11 10 14 10 14 4 11 4 11 4 11 12 38 12 38 12 13 12 13 16 40 16 40 11 39 11 39 15 18 15 18 10 39 10 39 16 17 16 17 20 42 20 42 15 41 15 41 14 41 14 41 19 21 19 21 20 22 20 22 24 44 24 44 19 43 19 43 18 43 18 43 23 25 23 25 23 46 23 46 24 45 24 45 47 48 49 47 48 49 21 46 21 46 43.6477 -76.7344 166.8267 162.4881 42.106 -74.333 -79.0282 160.5897 44.1507 -59.408 178.2599 61.3594 -178.343 59.3248 -57.5756 62.6911 -59.6411 -176.5415 179.2158 59.1504 -60.8442 -61.9486 177.986 57.9914 59.1667 -60.8986 179.1067 176.353 55.6074 -64.1783 55.1269 -65.6186 174.5956 -64.4483 174.8062 55.0204 -15.8022 166.7655 106.0265 -71.4057 -137.9238 44.644 46.6969 -75.0201 168.513 169.9303 48.2132 -68.2537 -74.3543 163.9287 47.4618 1.7763 179.4365 179.2201 -3.1197 -179.7273 0.6262 2.8554 -176.7911 -17.3396 164.9745 105.144 -72.5419 -138.3955 43.9185 1.5517 -178.5117 179.3305 -0.7329 -0.9369 179.2506 178.7263 -1.0862 -179.4715 0.9824 0.8694 -178.6768 -0.6708 179.8586 179.1366 -0.334 0.5978 -179.4681 -179.2021 0.7321 0.3776 179.8764 -179.5599 -0.0611 0.1564 -179.9865 -179.7816 0.0755 179.999 0.1015 -0.0643 -179.9618 -0.1256 179.937 179.4419 -0.4954 -0.3977 179.5363 179.7469 -0.3192 -0.0426 179.9372 179.8068 -0.2135 -0.0062 179.9813 -179.9877 -0.0002 -179.9735 -0.0161 0.0069 179.9643 0.0182 -179.9617 179.9211 -0.0588 0.0186 179.9972 -179.9691 0.0095 -0.008 179.982 179.9795 -0.0304 -0.0054 179.9893 -179.9648 0.03 0.0096 -179.9988 -179.981 0.0106 -179.9812 -60.9557 61.0078 0.0092 119.0348 -119.0017 -0.003 -179.9977 -179.9948 0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 16209 LenP2D= 50700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.03D-05 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00251 0.00401 0.00705 0.00777 0.01077 0.01225 0.01522 0.01544 0.01565 0.01685 0.01731 0.01770 0.01809 0.01838 0.01876 0.01916 0.01944 0.01990 0.02027 0.02043 0.02063 0.02077 0.02084 0.02091 0.02114 0.02121 0.02187 0.02190 0.02191 0.02205 0.02253 0.02694 0.03782 0.03989 0.04573 0.04852 0.04954 0.05309 0.05398 0.05411 0.05441 0.05515 0.05784 0.06899 0.07035 0.07217 0.07922 0.08164 0.09505 0.09640 0.09960 0.11782 0.13217 0.13479 0.15717 0.15845 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16054 0.16129 0.16248 0.16462 0.19309 0.22048 0.22305 0.22605 0.22705 0.23282 0.23838 0.24256 0.24512 0.24613 0.24810 0.24894 0.24977 0.25024 0.26775 0.27289 0.27975 0.28360 0.28667 0.28876 0.30096 0.31238 0.32736 0.33789 0.33842 0.33926 0.33968 0.34007 0.34044 0.34103 0.34136 0.34143 0.34152 0.34157 0.34219 0.34224 0.34360 0.34530 0.35044 0.35101 0.35164 0.35178 0.35187 0.35211 0.35234 0.35278 0.35364 0.36527 0.36792 0.37591 0.38526 0.38767 0.39246 0.40340 0.41621 0.42587 0.43272 0.43645 0.43787 0.44421 0.45324 0.45365 0.45732 0.45897 0.46508 0.46908 0.47375 0.49980 RFO step: Lambda=-6.82557268D-08. 1 2 0.00066488 0.00000026 0.00000018 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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0.00000 0.00012 0.00004 0.00022 0.00009 0.00002 0.00019 0.00000 -0.00003 0.00003 0.00000 2.94137 2.93484 2.92619 2.93455 2.88853 2.10030 2.09395 2.91130 2.09375 2.09621 2.66212 2.73343 2.87971 2.09722 2.09320 2.70046 2.09096 2.09198 2.09159 2.09145 2.08731 2.09088 2.72920 2.72527 2.70371 2.76404 2.63437 2.07383 2.06613 2.70881 2.72356 2.61836 2.06647 2.72088 2.76583 2.06605 2.73143 2.70479 2.61747 2.06591 2.72310 2.72705 2.06811 2.64175 2.06613 2.65070 2.87064 2.69095 2.07180 2.07056 2.08407 2.09127 2.09132 1.89256 1.90460 1.91940 1.91144 1.93291 1.90273 2.01074 1.89782 1.88393 1.89930 1.91763 1.84743 1.95218 1.91665 1.89450 1.91960 1.91011 1.86873 2.10990 2.08846 2.08453 1.97162 1.91357 1.92087 1.90351 1.90603 1.84380 2.13447 2.08071 2.06800 1.93561 1.93905 1.94024 1.88044 1.88282 1.88324 1.93432 1.95443 1.92733 1.88741 1.88192 1.87582 2.11071 2.11678 2.05564 2.05449 2.09480 2.13387 2.12729 2.06909 2.08680 2.10826 2.10371 2.07115 2.09996 2.11956 2.06367 2.12722 2.08404 2.07186 2.06035 2.10133 2.12150 2.12826 2.06601 2.08891 2.08611 2.13418 2.06289 2.12622 2.08864 2.06832 2.06575 2.10337 2.11406 2.12327 2.08113 2.07878 2.11064 2.10133 2.07121 2.07572 2.11283 2.09463 2.11126 2.08545 2.08648 2.10248 2.09320 2.08750 1.93129 1.95087 1.95104 1.87879 1.87879 1.86951 0.77979 -1.35694 2.92974 2.86077 0.72405 -1.27247 -1.33606 2.81040 0.81389 -1.06771 3.07909 1.04152 3.13880 1.00242 -1.03515 1.03980 -1.09659 -3.13416 3.06924 0.97832 -1.11923 -1.14473 3.04754 0.94999 0.97259 -1.11832 3.06731 3.02661 0.91739 -1.17231 0.93512 -1.17411 3.01938 -1.16908 3.00489 0.91519 -0.27148 2.89627 1.86446 -1.25097 -2.40342 0.76433 0.82375 -1.30312 2.95917 2.95845 0.83158 -1.18932 -1.27639 2.87992 0.85902 0.00636 -3.13942 3.12185 -0.02392 -3.13755 0.01580 0.02981 -3.10002 -0.28413 2.86162 1.84839 -1.28904 -2.42783 0.71792 0.00266 3.14140 3.14023 -0.00421 -0.01380 3.13533 3.11644 -0.01762 3.13754 0.00800 0.00734 -3.12220 -0.00772 -3.13584 3.12616 -0.00196 0.01496 -3.12697 -3.11874 0.02251 0.01359 -3.14123 -3.12512 0.00324 -0.00153 3.13801 3.14040 -0.00325 -3.13851 0.00563 0.00275 -3.13629 0.00624 -3.13520 3.13586 -0.00557 -0.00911 3.13232 3.13456 -0.00719 0.00098 -3.13966 3.14045 -0.00019 0.00186 -3.14007 -3.14065 0.00061 3.13967 -0.00149 -0.00098 3.14104 0.00013 -3.14125 3.13920 -0.00218 -0.00245 3.13893 3.13948 -0.00233 0.00007 3.14118 3.14132 -0.00075 0.00067 -3.14068 -3.14135 0.00048 -0.00041 3.14115 -3.14153 0.00003 -3.14073 -1.04695 1.04856 0.00037 2.09415 -2.09352 0.00005 3.14140 -3.14151 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.003588 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132360e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 25 2 3 7 8 4 26 27 5 28 29 6 9 6 30 31 11 32 33 34 35 36 37 10 14 12 13 12 38 39 15 18 16 40 16 17 41 19 21 20 42 20 22 43 24 44 23 25 24 45 46 47 48 49 1.5565 1.553 1.5485 1.5529 1.5285 1.1114 1.1081 1.5406 1.108 1.1092 1.4087 1.4464 1.5239 1.1098 1.1077 1.429 1.1065 1.107 1.1068 1.1067 1.1045 1.1064 1.4443 1.4421 1.4308 1.4627 1.394 1.0974 1.0933 1.4335 1.4413 1.3855 1.0935 1.4399 1.4637 1.0933 1.4455 1.4314 1.3851 1.0932 1.441 1.4431 1.0944 1.3979 1.0933 1.4027 1.5191 1.4239 1.0963 1.0957 1.1028 1.1066 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 7 1 1 1 4 4 26 1 1 1 5 5 28 2 2 6 3 3 3 6 6 30 4 4 5 1 1 1 32 32 33 1 1 1 35 35 36 4 4 10 9 9 12 6 6 12 10 10 11 10 10 15 9 9 16 13 13 16 14 14 15 15 15 19 13 13 20 17 17 20 18 18 19 17 17 24 19 19 23 22 22 24 21 21 23 22 22 22 47 47 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 7 8 7 8 8 4 26 27 26 27 27 5 28 29 28 29 29 6 9 9 6 30 31 30 31 31 5 11 11 32 33 34 33 34 34 35 36 37 36 37 37 10 14 14 12 13 13 12 38 38 11 39 39 15 18 18 16 40 40 16 17 17 15 41 41 19 21 21 20 42 42 20 22 22 19 43 43 24 44 44 23 25 25 24 45 45 23 46 46 47 48 49 48 49 49 108.4313 109.1256 109.9746 109.5195 110.7466 109.0204 115.2001 108.7338 107.9456 108.8238 109.8775 105.8486 111.8542 109.8165 108.546 109.9828 109.4413 107.0701 120.8859 119.6598 119.4376 112.9728 109.6452 110.0526 109.061 109.2036 105.6387 122.299 119.2158 118.4848 110.9011 111.0999 111.1678 107.7408 107.8775 107.9034 110.8253 111.9805 110.4257 108.142 107.8276 107.4792 120.9336 121.2854 117.7778 117.7122 120.0243 122.2621 121.8842 118.5471 119.5686 120.7948 120.5295 118.6715 120.3198 121.4398 118.2404 121.8805 119.401 118.715 118.0436 120.3951 121.5612 121.9458 118.3709 119.6833 119.5248 122.285 118.1901 121.825 119.6681 118.5068 118.3569 120.5124 121.1307 121.6575 119.2469 119.0956 120.9352 120.3978 118.6671 118.9323 121.0476 120.0201 120.9691 119.4807 119.5502 120.4609 119.9354 119.6037 110.6601 111.774 111.7844 107.6487 107.6497 107.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 26 26 27 27 1 1 1 28 28 28 29 29 29 2 2 9 9 2 2 6 6 3 3 30 30 31 31 4 4 5 5 4 4 14 14 4 4 10 10 9 9 13 13 9 9 12 12 6 6 38 38 10 10 18 18 10 10 15 15 9 9 40 40 13 13 17 17 13 13 16 16 15 15 21 21 15 15 19 19 13 13 42 42 17 17 22 22 17 17 20 20 17 17 44 44 19 19 25 25 19 19 19 23 23 23 22 22 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 6 6 6 6 6 6 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 24 24 24 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 6 9 6 9 6 9 6 30 31 6 30 31 6 30 31 5 11 5 11 10 14 10 14 4 11 4 11 4 11 12 38 12 38 12 13 12 13 16 40 16 40 11 39 11 39 15 18 15 18 10 39 10 39 16 17 16 17 20 42 20 42 15 41 15 41 14 41 14 41 19 21 19 21 20 22 20 22 24 44 24 44 19 43 19 43 18 43 18 43 23 25 23 25 23 46 23 46 24 45 24 45 47 48 49 47 48 49 21 46 21 44.7198 -77.701 167.9082 163.9513 41.5304 -72.8604 -76.5064 161.0728 46.682 -61.1762 176.4189 59.6751 179.8404 57.4355 -59.3083 59.573 -62.832 -179.5757 175.8657 56.0659 -64.1171 -65.5809 174.6193 54.4363 55.7343 -64.0655 175.7514 173.4183 52.5691 -67.1633 53.5895 -67.2598 173.0078 -66.9752 172.1756 52.4432 -15.594 165.9 106.7786 -71.7274 -137.7503 43.7437 47.1579 -74.7095 169.5051 169.4679 47.6005 -68.1849 -73.1721 164.9605 49.1751 0.3601 -179.8841 178.8694 -1.3749 -179.7679 0.9002 1.7044 -177.6276 -16.2361 164.0064 105.9593 -73.7982 -139.0571 41.1855 0.1595 180.0 179.9246 -0.2349 -0.7816 179.6454 178.5731 -0.9999 179.7775 0.4672 0.4251 -178.8852 -0.4487 -179.6862 179.1141 -0.1233 0.8355 -179.1894 -178.7175 1.2576 0.7772 -179.9714 -179.0617 0.1897 -0.0683 179.8082 179.9558 -0.1676 -179.831 0.3055 0.1446 -179.7189 0.3507 -179.6351 179.6656 -0.3203 -0.5272 179.4584 179.5977 -0.4166 0.0469 -179.9021 179.9191 -0.0299 0.1006 -179.9181 -179.9483 0.033 179.8947 -0.0865 -0.055 179.9638 0.0047 -179.9875 179.8697 -0.1225 -0.1284 179.8639 179.8905 -0.1173 0.0058 179.9796 179.9865 -0.0397 0.038 -179.9499 -179.9805 0.0316 -0.0242 179.9758 -179.9983 0.0018 -179.9574 -59.9885 60.0655 0.0161 119.985 -119.961 0.0028 179.9907 -179.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2674999999998 AuxInfo=1/0/N:25,7,8,24,23,21,11,12,20,18,16,14,5,3,2,22,6,19,17,10,15,13,9,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s4;s9;s6;s10s11;s10;s9;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s22;s21s23;s22;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s16;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.547215 0.000000 1.536705 2.509848 0.000000 2.606052 1.523819 2.913475 0.000000 2.539195 2.976391 1.524011 2.560080 0.000000 2.923001 2.531185 2.534287 1.406349 1.506596 0.000000 1.540629 2.515527 2.504602 3.898856 3.878928 4.366351 0.000000 1.542022 2.537509 2.543448 3.287380 3.056337 3.473680 2.492822 0.000000 3.925263 2.569193 4.337242 1.435351 3.866993 2.461393 5.081548 4.479075 0.000000 5.080096 3.878290 5.213906 2.484294 4.374402 2.869156 6.355935 5.515613 1.420461 0.000000 4.305374 3.806378 3.799395 2.411995 2.484013 1.391884 5.758097 4.690259 2.802006 2.463869 0.000000 5.179679 4.311785 4.943863 2.787982 3.780226 2.421313 6.589376 5.550784 2.409651 1.413595 1.393767 0.000000 6.383745 5.060968 6.625809 3.811546 5.824212 4.318982 7.573540 6.779785 2.492389 1.449899 3.800865 2.516526 0.000000 4.473980 2.953347 5.207254 2.481381 5.040136 3.753910 5.327409 5.037801 1.401925 2.408061 4.203378 3.681024 2.796079 0.000000 6.731710 5.268675 7.227660 4.334031 6.672859 5.187145 7.729979 7.155811 2.898720 2.496811 4.960460 3.805564 1.422230 2.454094 0.000000 5.865347 4.347192 6.572325 3.767955 6.294903 4.910773 6.686207 6.352616 2.449736 2.796176 5.071597 4.208871 2.406810 1.394991 1.403930 0.000000 8.154096 6.676122 8.671719 5.779864 8.098315 6.603686 9.105789 8.542692 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0.000000 2.942569 2.555681 2.555021 1.408704 1.523857 0.000000 1.548503 2.529790 2.533147 3.913027 3.916479 4.404548 0.000000 1.552905 2.546661 2.555787 3.255202 3.035534 3.437730 2.525225 0.000000 3.930335 2.572280 4.345036 1.446413 3.885581 2.465641 5.100204 4.449242 0.000000 5.108160 3.906957 5.241459 2.515095 4.403829 2.881432 6.399799 5.495936 1.444267 0.000000 4.363582 3.860761 3.859034 2.447792 2.537982 1.429017 5.833476 4.689477 2.817272 2.456148 0.000000 5.247613 4.381747 5.008108 2.853306 3.838001 2.467765 6.674364 5.560687 2.460667 1.430766 1.394028 0.000000 6.415481 5.089117 6.661320 3.848353 5.866454 4.343881 7.617649 6.767486 2.517808 1.462673 3.805599 2.533907 0.000000 4.481281 2.953328 5.227813 2.517595 5.085921 3.792614 5.334119 5.026040 1.442130 2.471237 4.258733 3.768512 2.848338 0.000000 6.742379 5.273242 7.244426 4.355419 6.703871 5.202459 7.748136 7.135044 2.909069 2.512195 4.967962 3.832907 1.433457 2.470650 0.000000 5.863596 4.337999 6.582627 3.791638 6.330608 4.937146 6.683034 6.332110 2.471858 2.848809 5.109229 4.278766 2.463485 1.385541 1.439867 0.000000 8.181385 6.696706 8.705818 5.819044 8.147374 6.636672 9.138266 8.539720 4.372727 3.854654 6.288628 5.047628 2.514018 3.808996 1.463680 2.534117 0.000000 7.635754 6.400646 7.718854 5.047609 6.732825 5.255550 8.914804 7.916731 3.844123 2.532942 4.372202 2.978354 1.441256 4.289209 2.467214 3.775118 2.855993 0.000000 9.154070 7.729661 9.518357 6.659209 8.767704 7.245146 10.231662 9.460471 5.242320 4.364011 6.622934 5.264479 2.901359 4.984008 2.513363 3.841396 1.445472 2.467764 0.000000 8.869579 7.558899 9.036357 6.291695 8.099650 6.608850 10.087612 9.140362 4.987767 3.806720 5.757150 4.363343 2.469999 5.137357 2.851201 4.290528 2.478808 1.385051 1.441000 0.000000 8.841211 7.319031 9.529668 6.686339 9.148829 7.675906 9.621104 9.218289 5.274008 5.047625 7.503397 6.339855 3.835175 4.367429 2.535599 2.981906 1.431371 4.286763 2.468401 3.778001 0.000000 10.552064 9.106364 10.949665 8.083305 10.210657 8.688205 11.587544 10.843383 6.655978 5.807029 8.044315 6.673816 4.344408 6.284856 3.839472 5.041501 2.508008 3.784167 1.443098 2.511809 2.854406 0.000000 11.015090 9.518284 11.558688 8.674416 10.970985 9.451976 11.915487 11.329781 7.228022 6.610391 8.975163 7.650150 5.177607 6.587825 4.319041 5.234572 2.855628 4.918970 2.451220 3.778178 2.449511 1.402660 0.000000 10.237999 8.716960 10.914890 8.061372 10.495076 9.006212 11.009525 10.589462 6.637006 6.294067 8.740357 7.509308 4.975634 5.765201 3.812069 4.379688 2.461769 5.123177 2.833835 4.274570 1.397936 2.459799 1.423946 0.000000 11.662427 10.270989 11.934561 9.124964 11.057354 9.555305 12.785615 11.914332 7.743460 6.707679 8.728621 7.334690 5.283394 7.562637 5.092097 6.401386 3.905189 4.356902 2.579046 2.972339 4.373386 1.519103 2.531247 3.849158 0.000000 2.183835 1.111443 2.898176 2.160561 3.602792 3.180573 2.608252 3.480948 2.938103 4.278386 4.414084 4.851623 5.349158 3.060306 5.399188 4.374459 6.771531 6.686969 7.862447 7.783178 7.295086 9.202468 9.539782 8.679981 10.409558 0.000000 2.170987 1.108054 3.467889 2.171621 3.924844 3.364657 2.850935 2.650902 2.764608 4.162108 4.550876 4.866517 5.152295 2.711258 5.105871 4.017187 6.457514 6.524236 7.591371 7.577286 6.931002 8.913721 9.208647 8.316156 10.152882 1.770804 0.000000 2.192297 3.492753 1.107966 3.977061 2.183500 3.499329 2.749922 2.820854 5.421049 6.282557 4.701509 5.943705 7.717881 6.293795 8.327654 7.657868 9.790717 8.736195 10.589155 10.070846 10.613279 12.024074 12.645377 12.000605 12.987816 3.857317 4.324677 0.000000 2.176740 2.732847 1.109246 3.137287 2.177488 2.913008 2.746152 3.507252 4.453426 5.355100 4.132710 5.188833 6.720175 5.250826 7.250685 6.569167 8.686493 7.787210 9.515841 9.072891 9.475021 10.928516 11.508831 10.848825 11.927554 2.670656 3.781651 1.783127 0.000000 2.929966 3.594265 2.180536 3.188953 1.109806 2.158335 4.305581 2.814007 4.440952 4.873574 2.921714 4.216930 6.311901 5.645346 7.191352 6.863659 8.615717 7.105575 9.187849 8.471923 9.639316 10.623110 11.413913 10.971465 11.425853 4.385295 4.316466 2.442088 3.083818 0.000000 3.514615 3.931401 2.184187 3.371690 1.107688 2.158596 4.708763 4.088644 4.557402 4.854338 2.701442 4.058660 6.288772 5.825981 7.244447 7.002467 8.653320 7.002836 9.158455 8.378842 9.725724 10.590906 11.429164 11.040720 11.341139 4.336824 4.922926 2.578228 2.448684 1.766753 0.000000 2.201053 3.504486 2.832361 4.772845 4.254216 5.038653 1.106466 2.741214 6.046742 7.284508 6.448151 7.419654 8.558504 6.374563 8.762791 7.733118 10.167510 9.813248 11.228770 11.024323 10.679634 12.599365 12.958874 12.069663 13.768700 3.677078 3.819797 2.594742 3.178876 4.463190 4.966815 0.000000 2.203991 2.751420 3.507191 4.254588 4.751748 5.003590 1.107020 2.813112 5.237161 6.621447 6.411641 7.092426 7.712149 5.196801 7.657064 6.471487 8.981495 9.072553 10.164730 10.161483 9.321071 11.468806 11.681323 10.687035 12.738176 2.825371 2.633981 3.795774 3.740742 5.073919 5.637326 1.787800 0.000000 2.204685 2.818707 2.745362 4.142406 4.197707 4.645806 1.106801 3.502329 5.265852 6.554718 6.040148 6.850933 7.740407 5.451223 7.840475 6.766558 9.209551 9.037629 10.311178 10.190441 9.665802 11.652417 11.960060 11.043170 12.857581 2.452359 3.319083 3.030664 2.493639 4.809487 4.812559 1.789179 1.789921 0.000000 2.204178 3.515288 2.761955 4.191558 3.319191 4.107132 2.834813 1.106733 5.462713 6.430687 5.306242 6.326863 7.749781 6.113609 8.194365 7.427095 9.606367 8.837321 10.484782 10.095288 10.314370 11.877443 12.400673 11.683812 12.907530 4.346557 3.715510 2.574027 3.782688 2.886711 4.230617 2.599986 3.268582 3.822836 0.000000 2.217103 2.758217 2.888065 2.926620 2.770232 2.926341 3.502727 1.104547 4.004185 4.842912 3.972704 4.796023 6.109872 4.764784 6.612350 5.992289 8.001846 7.155807 8.809198 8.392733 8.790472 10.195664 10.771053 10.136213 11.187845 3.830792 2.867836 3.293702 3.882602 2.347008 3.839343 3.799809 3.790064 4.379304 1.790573 0.000000 2.198861 2.853460 3.517064 3.765615 4.077889 4.254274 2.709145 1.106438 4.739222 5.885390 5.478482 6.168851 7.017942 5.023701 7.188056 6.258683 8.526834 8.235231 9.541964 9.369274 9.060171 10.872378 11.240890 10.410225 12.017457 3.733871 2.515218 3.793396 4.347975 3.879780 5.152378 2.973932 2.541182 3.762075 1.788534 1.782799 0.000000 4.968244 4.731681 4.191043 3.433157 2.706384 2.178369 6.431545 5.208135 3.914629 3.447627 1.097424 2.158124 4.689416 5.355992 5.944151 6.181127 7.201260 5.016314 7.390520 6.382867 8.470618 8.778162 9.796669 9.662623 9.323472 5.285795 5.483874 4.845885 4.495243 2.907871 2.508130 6.909219 7.117667 6.639214 5.636582 4.470690 6.102807 0.000000 6.299048 5.474538 5.961489 3.946012 4.683015 3.444950 7.742173 6.547726 3.463214 2.198129 2.145050 1.093340 2.782619 4.663186 4.206642 4.944815 5.198403 2.655254 5.109006 3.976877 6.582588 6.437351 7.555925 7.620263 6.883333 5.925235 5.943440 6.841810 6.130467 4.974100 4.738891 8.457326 8.179619 7.908709 7.260106 5.718909 7.171377 2.460145 0.000000 4.064411 2.564258 5.035908 2.744782 5.212578 4.144266 4.649343 4.685240 2.196359 3.465298 4.904136 4.651327 3.941607 1.093550 3.449634 2.138106 4.671571 5.382219 5.942734 6.198584 4.985343 7.177792 7.335296 6.366374 8.516783 2.526829 2.098423 6.048260 5.035607 5.783002 6.033038 5.717462 4.361501 4.755180 5.770918 4.654588 4.534911 5.984922 5.618592 0.000000 6.449095 4.927048 7.309668 4.651073 7.218327 5.891317 7.073556 6.924284 3.448515 3.941795 6.167667 5.371316 3.457751 2.134142 2.197170 1.093278 2.763425 4.659270 4.199142 4.942716 2.642493 5.179108 5.073545 3.983184 6.641088 4.849918 4.449198 8.364571 7.259825 7.757209 7.930390 8.141881 6.714637 7.127158 8.029490 6.693351 6.705809 7.248291 6.027799 2.430449 0.000000 7.725898 6.641682 7.620207 5.180152 6.473286 5.089160 9.092947 7.964361 4.197258 2.761443 3.975049 2.637867 2.198212 4.938109 3.460525 4.657088 3.949014 1.093223 3.446188 2.135138 5.379471 4.646139 5.876169 6.182737 4.953787 6.994378 6.893208 8.577824 7.724480 6.784697 6.616490 9.918971 9.364264 9.232506 8.797105 7.136483 8.404310 4.410461 1.950743 6.020597 5.615702 0.000000 9.775818 8.519981 9.847329 7.189805 8.811753 7.362636 11.042146 10.010523 5.950959 4.676202 6.367891 4.990264 3.454167 6.201318 3.945525 5.384642 3.469809 2.144127 2.192704 1.094412 4.656596 2.733520 4.127022 4.913893 2.583317 8.766392 8.582792 10.854328 9.892471 9.141421 9.005541 11.951324 11.160811 11.147597 10.925341 9.210367 10.286135 6.851452 4.391784 7.271853 6.024988 2.441514 0.000000 8.385559 6.861949 9.198539 6.447197 8.987202 7.577672 9.024890 8.795811 5.116025 5.195350 7.610689 6.579291 4.206329 3.979505 2.782006 2.657486 2.197247 4.950213 3.468494 4.670442 1.093319 3.947317 3.431322 2.148480 5.466087 6.775373 6.380895 10.267179 9.129023 9.500352 9.635666 10.092582 8.635841 9.058487 9.901943 8.480728 8.548525 8.638788 6.986717 4.384622 1.954220 6.032731 5.622802 0.000000 12.104053 10.604277 12.654267 9.770750 12.060942 10.540658 12.987411 12.407576 8.324360 7.690633 10.035698 8.696599 6.248926 7.666977 5.415360 6.304428 3.951875 5.896802 3.447923 4.670509 3.436101 2.164031 1.096346 2.183909 2.726216 10.611934 10.276703 13.741494 12.596038 12.497440 12.507321 14.034335 12.731329 13.024488 13.479356 11.845015 12.297363 10.833426 8.549164 8.387118 6.078557 6.800752 4.837324 4.324017 0.000000 10.836220 9.312276 11.603706 8.797451 11.290064 9.828836 11.493595 11.196911 7.406746 7.207500 9.663094 8.476827 5.952213 6.394357 4.697119 5.027198 3.453366 6.194344 3.929490 5.370256 2.164130 3.444633 2.183947 1.095687 4.714575 9.221073 8.835749 12.682217 11.518226 11.778487 11.876388 12.560837 11.087343 11.510864 12.299883 10.813277 10.934198 10.618436 8.648099 6.853393 4.423053 7.262430 5.992545 2.469214 2.505916 0.000000 12.638281 11.219595 12.958764 10.126100 12.118524 10.609717 13.718275 12.890085 8.723309 7.746583 9.814479 8.421085 6.304665 8.438832 5.978330 7.210178 4.677234 5.443177 3.490065 4.058403 4.863432 2.169333 2.616335 4.038972 1.102806 11.327621 11.053388 14.020376 12.937131 12.492708 12.417997 14.717788 13.623590 13.779630 13.899226 12.182393 12.945089 10.422745 7.985144 9.345509 7.322791 6.056587 3.675341 5.928444 2.342585 4.706280 0.000000 11.722652 10.349513 11.860591 9.140817 10.945453 9.469819 12.863181 12.071286 7.804411 6.687763 8.565037 7.185461 5.325014 7.746004 5.313898 6.665193 4.273429 4.275577 2.909189 2.964098 4.897712 2.186220 3.271515 4.506073 1.106650 10.433897 10.347191 12.910156 11.785328 11.369839 11.125371 13.841748 12.900084 12.867422 13.041427 11.349481 12.265343 9.088910 6.650510 8.732713 6.997459 4.734735 2.388712 5.974117 3.498777 5.397655 1.783499 0.000000 11.667159 10.345759 11.926730 9.140626 10.957821 9.478974 12.868880 11.789208 7.804439 6.691640 8.579439 7.196595 5.327549 7.746293 5.315394 6.667032 4.274139 4.277325 2.909869 2.964733 4.897936 2.186367 3.271507 4.506141 1.106674 10.598103 10.216876 12.946568 12.013244 11.225393 11.251356 13.808644 12.838287 13.023662 12.746789 10.989487 11.903903 9.110060 6.667102 8.734558 7.000914 4.735416 2.387474 5.974243 3.498617 5.397710 1.783530 1.780459 0.000000 0.6507414 0.0991344 0.0879859 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= 283 285 285 285 285 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 16181 LenP2D= 50483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.54D-05 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 283 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -965.331851672813 -965.496752815618 -0.164901142805 -965.753719345873 -0.256966530254 -965.749375606638 0.004343739235 -965.767062410318 -0.017686803680 -965.769409023366 -0.002346613049 -965.769441635352 -0.000032611985 -965.769460505437 -0.000018870086 -965.769798932127 -0.000338426690 -965.769845916623 -0.000046984496 -965.769841478517 0.000004438106 -965.769846447099 -0.000004968582 -965.769846616900 -0.000000169800 -965.769846617938 -0.000000001039 -965.769846618076 -0.000000000137 -965.769846618296 -0.000000000221 -965.769846618353 -0.000000000057 -965.769846618 17 9.619217186645e+02 -6.257505871122e+03 2.321712703760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 402653184 MDV= 402470291 LenX= 402470291 LenY= 402381046 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. -3.19296740e-01 -8.78858568e-02 6.45345165e-03 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 6 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 1 1 1 -0.002746877 0.004250026 0.000659812 0.003774453 -0.004740972 -0.000890930 -0.000306052 -0.001121669 -0.000238809 -0.011487383 -0.001396694 0.000198117 -0.002130411 0.002146930 0.002735400 -0.009914017 0.016900698 -0.001857563 0.001971405 -0.000156410 0.000543191 0.001520937 -0.002550598 0.000011479 -0.014893408 -0.006844969 -0.000823805 0.002680700 -0.009712494 -0.000358015 0.021841249 -0.011183609 -0.000031818 0.000110317 -0.017710445 -0.000920366 -0.000976326 0.002613722 0.000410139 0.019350643 0.027716596 0.000407830 0.002993959 -0.002859722 -0.000439232 -0.022923790 0.019580218 0.001805543 0.001031488 0.012968356 0.000527883 0.016650431 -0.019525448 -0.001384226 0.011743150 0.005784770 -0.000019895 -0.033163884 -0.032018239 -0.000676024 -0.004066403 0.013302772 0.000693420 0.032277746 0.002663863 -0.000684288 0.009218170 -0.008252132 -0.000634023 -0.018902447 0.018287961 0.001365117 0.002015580 -0.005083471 -0.000284557 -0.000931521 0.006739975 0.006068138 0.002988728 0.006271385 -0.002208331 -0.007167032 0.000721035 -0.001873839 0.001333762 0.002617017 0.006412656 -0.003272672 -0.003578401 -0.006501642 -0.000012481 -0.007302948 0.001615645 -0.006430791 -0.001152441 -0.001987873 0.001949303 0.006245375 -0.003080060 0.000773899 0.000448143 0.007185445 -0.006733986 -0.001705364 -0.000938520 0.004386064 -0.005283778 -0.002328770 0.001480540 0.006092466 -0.002081176 -0.003161345 -0.005107376 0.000351531 0.006883736 -0.002631746 -0.000428018 -0.005210703 0.002046608 0.000014142 0.005206129 0.003724375 0.000222689 -0.005970934 -0.003770349 -0.000004268 0.005642403 -0.001153341 -0.000193706 -0.006184165 0.003105114 0.000326247 0.006303007 -0.002756797 -0.000298723 0.001318938 0.006467944 0.000277949 0.003215006 0.003538669 0.000095652 -0.000951291 -0.008442787 0.002903246 -0.001123823 -0.008191816 -0.003662793 0.033163884 0.008435978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.787196835653 -965.787206403580 -0.000009567927 -965.787206215270 0.000000188310 -965.787206462459 -0.000000247188 -965.787206469945 -0.000000007486 -965.787206470593 -0.000000000648 -965.787206470716 -0.000000000124 -965.787206470684 0.000000000033 -965.787206471 8 9.605779552105e+02 -6.220054803507e+03 2.303777134052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 402653184 MDV= 402470291 LenX= 402470291 LenY= 402381046 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 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 -9.914184 -9.914059 -9.913517 -9.913323 -9.911854 -9.910770 -9.910224 -9.909271 -9.907994 -9.906128 -9.902184 -9.901487 -9.900958 -9.900810 -9.899654 -9.899376 -9.899002 -9.898420 -9.897769 -9.895142 -9.893718 -9.891596 -9.889324 -9.880329 -9.877794 -0.802194 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1.684876 1.939875 1.901933 1.592701 1.468996 1.999331 1.612231 1.979841 1.948402 2.139020 2.190004 1.620292 2.028585 1.835645 2.049222 2.153126 1.952649 1.894881 2.148162 1.808651 1.904175 2.050368 2.121227 2.163353 1.837219 1.676774 1.743368 2.193211 2.064935 2.162194 2.219419 2.136169 2.266224 2.083976 1.815957 2.158323 2.040959 1.680021 2.210508 2.058864 1.780455 1.635082 2.221224 2.803976 2.317221 3.000759 2.085882 2.515908 2.349933 2.823457 2.544659 2.313225 3.586738 2.286059 2.099186 2.404013 2.168107 2.239625 2.132335 2.134476 2.432736 2.448943 2.636418 2.422700 2.715628 2.517585 2.613074 2.629175 2.978240 2.837865 3.057441 2.856863 2.915399 2.855456 2.889769 2.978789 2.963776 3.005630 2.806843 2.929072 2.787941 2.738233 2.533637 2.761352 2.700067 2.789634 2.695568 2.624041 2.792943 2.774505 2.780055 2.793757 2.672966 2.800744 2.738082 2.794103 2.902085 2.940979 3.063419 3.106092 2.910257 2.735264 3.104961 3.121302 2.837206 2.859021 3.143181 2.818541 2.848432 2.848439 2.892236 2.921558 2.916640 2.900032 2.985516 57.412436 57.409844 57.409341 57.402778 57.411022 57.408391 57.408692 57.407529 57.407282 57.408760 57.404816 57.401176 57.400490 57.403621 57.393223 57.390298 57.399099 57.396409 57.399087 57.400341 57.389470 57.404033 57.389784 57.390376 57.387245 9.605779552105D+02 PT4906.100S 2017-04-19T19:08:55.000+02:00 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 C 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 H H H 0.358934 -0.542085 -0.491972 0.005968 -0.581555 0.355650 -0.772944 -0.777300 0.274293 0.223396 -0.475417 -0.417023 0.260671 -0.515545 0.296280 -0.495449 0.192577 -0.471557 0.260651 -0.496470 -0.391408 0.326760 -0.483014 -0.259056 -0.848636 0.224902 0.213574 0.213770 0.215044 0.238603 0.225912 0.220472 0.213872 0.215948 0.215892 0.240427 0.212538 0.239693 0.222637 0.246312 0.225068 0.223597 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1.00962 1.01419 1.01921 1.04778 1.06548 1.07449 1.07969 1.08870 1.10126 1.10947 1.12347 1.12941 1.13205 1.15003 1.15953 1.16117 1.17519 1.18732 1.20947 1.21565 1.22068 1.23181 1.25443 1.26179 1.28536 1.28892 1.31157 1.32229 1.35050 1.35747 1.38107 1.38999 1.42593 1.43069 1.49422 1.50634 1.53746 1.56367 22.28223 22.45063 22.51007 22.53229 22.53789 22.58686 22.61031 22.62050 22.62345 22.63349 22.64718 22.65331 22.66918 22.68051 22.69701 22.71479 22.71716 22.72434 22.75998 22.77158 22.78924 22.79345 22.81104 22.81778 22.85642 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 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0.000000195 -0.000005147 0.000006215 0.000001148 -0.000009411 -0.000001305 300.2674999999998 AuxInfo=1/0/N:25,7,8,24,23,21,11,12,20,18,16,14,5,3,2,22,6,19,17,10,15,13,9,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s4;s9;s6;s10s11;s10;s9;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s22;s21s23;s22;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s16;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000014720 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C25H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2674999999998 0 1 AuxInfo=1/0/N:25,7,8,24,23,21,11,12,20,18,16,14,5,3,2,22,6,19,17,10,15,13,9,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s4;s9;s6;s10s11;s10;s9;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s22;s21s23;s22;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s16;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22234.inp" -scrdir="/scratch/" chk=000014720-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 000014720 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 12 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 1 1 1 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 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 0 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 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 (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| 0.000112 0.000030 0.015537 0.004101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.578028e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1989.9125061571 298 696 298 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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 0 300.2674999999998 AuxInfo=1/0/N:25,7,8,24,23,21,11,12,20,18,16,14,5,3,2,22,6,19,17,10,15,13,9,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s4;s9;s6;s10s11;s10;s9;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s22;s21s23;s22;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s16;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556476 0.000000 1.553032 2.522507 0.000000 2.604803 1.528531 2.910100 0.000000 2.562542 3.007705 1.540597 2.569178 0.000000 2.942570 2.555682 2.555021 1.408704 1.523858 0.000000 1.548502 2.529790 2.533147 3.913027 3.916479 4.404548 0.000000 1.552905 2.546661 2.555787 3.255203 3.035533 3.437730 2.525225 0.000000 3.930335 2.572281 4.345036 1.446413 3.885581 2.465641 5.100205 4.449243 0.000000 5.108161 3.906958 5.241459 2.515095 4.403829 2.881432 6.399800 5.495937 1.444267 0.000000 4.363582 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2.467214 3.775118 2.855993 0.000000 9.154070 7.729661 9.518357 6.659209 8.767704 7.245146 10.231662 9.460471 5.242320 4.364011 6.622934 5.264479 2.901359 4.984008 2.513363 3.841396 1.445471 2.467765 0.000000 8.869579 7.558900 9.036357 6.291695 8.099650 6.608850 10.087612 9.140362 4.987767 3.806720 5.757150 4.363343 2.469999 5.137357 2.851201 4.290528 2.478807 1.385051 1.440999 0.000000 8.841212 7.319032 9.529668 6.686339 9.148830 7.675906 9.621104 9.218290 5.274008 5.047625 7.503397 6.339855 3.835175 4.367429 2.535600 2.981907 1.431371 4.286763 2.468400 3.778000 0.000000 10.552065 9.106365 10.949665 8.083305 10.210658 8.688205 11.587544 10.843384 6.655978 5.807029 8.044316 6.673816 4.344409 6.284857 3.839472 5.041501 2.508009 3.784167 1.443098 2.511809 2.854405 0.000000 11.015091 9.518284 11.558688 8.674416 10.970986 9.451976 11.915487 11.329782 7.228022 6.610391 8.975163 7.650150 5.177607 6.587825 4.319041 5.234572 2.855628 4.918970 2.451221 3.778177 2.449510 1.402661 0.000000 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3.447627 1.097424 2.158124 4.689416 5.355992 5.944151 6.181127 7.201260 5.016314 7.390520 6.382867 8.470618 8.778163 9.796670 9.662624 9.323473 5.285796 5.483873 4.845885 4.495243 2.907871 2.508130 6.909219 7.117667 6.639214 5.636582 4.470690 6.102807 0.000000 6.299048 5.474538 5.961489 3.946012 4.683015 3.444949 7.742173 6.547726 3.463214 2.198128 2.145050 1.093340 2.782619 4.663186 4.206642 4.944815 5.198403 2.655253 5.109006 3.976877 6.582588 6.437351 7.555925 7.620263 6.883333 5.925236 5.943439 6.841811 6.130467 4.974100 4.738892 8.457325 8.179619 7.908709 7.260106 5.718909 7.171377 2.460145 0.000000 4.064411 2.564258 5.035908 2.744781 5.212579 4.144266 4.649344 4.685240 2.196359 3.465299 4.904137 4.651327 3.941607 1.093550 3.449634 2.138106 4.671570 5.382219 5.942734 6.198584 4.985343 7.177792 7.335296 6.366375 8.516783 2.526829 2.098423 6.048260 5.035606 5.783002 6.033038 5.717462 4.361501 4.755180 5.770918 4.654588 4.534911 5.984922 5.618592 0.000000 6.449095 4.927049 7.309668 4.651073 7.218327 5.891316 7.073556 6.924285 3.448516 3.941795 6.167668 5.371316 3.457751 2.134142 2.197171 1.093279 2.763425 4.659270 4.199142 4.942716 2.642494 5.179108 5.073545 3.983184 6.641088 4.849918 4.449198 8.364571 7.259824 7.757210 7.930390 8.141880 6.714637 7.127158 8.029490 6.693352 6.705809 7.248291 6.027799 2.430449 0.000000 7.725898 6.641682 7.620207 5.180152 6.473287 5.089159 9.092947 7.964361 4.197258 2.761443 3.975049 2.637867 2.198212 4.938109 3.460525 4.657088 3.949014 1.093223 3.446187 2.135138 5.379471 4.646139 5.876169 6.182736 4.953787 6.994378 6.893207 8.577824 7.724480 6.784698 6.616491 9.918970 9.364264 9.232506 8.797105 7.136483 8.404310 4.410461 1.950743 6.020597 5.615702 0.000000 9.775818 8.519981 9.847329 7.189805 8.811752 7.362635 11.042146 10.010523 5.950958 4.676201 6.367891 4.990263 3.454167 6.201318 3.945525 5.384642 3.469809 2.144126 2.192704 1.094412 4.656595 2.733521 4.127023 4.913892 2.583318 8.766392 8.582791 10.854328 9.892470 9.141421 9.005541 11.951323 11.160811 11.147597 10.925341 9.210367 10.286135 6.851451 4.391784 7.271852 6.024988 2.441513 0.000000 8.385559 6.861949 9.198539 6.447197 8.987202 7.577672 9.024891 8.795812 5.116025 5.195350 7.610689 6.579291 4.206329 3.979505 2.782007 2.657486 2.197247 4.950213 3.468494 4.670441 1.093320 3.947317 3.431322 2.148481 5.466087 6.775373 6.380894 10.267179 9.129023 9.500352 9.635666 10.092582 8.635842 9.058487 9.901944 8.480729 8.548525 8.638789 6.986717 4.384622 1.954220 6.032731 5.622802 0.000000 12.104053 10.604277 12.654266 9.770750 12.060941 10.540657 12.987411 12.407576 8.324360 7.690632 10.035697 8.696598 6.248926 7.666977 5.415359 6.304427 3.951875 5.896802 3.447923 4.670508 3.436101 2.164030 1.096345 2.183908 2.726215 10.611934 10.276702 13.741494 12.596037 12.497439 12.507321 14.034335 12.731329 13.024488 13.479356 11.845015 12.297362 10.833425 8.549163 8.387118 6.078556 6.800751 4.837324 4.324017 0.000000 10.836220 9.312277 11.603707 8.797451 11.290065 9.828836 11.493595 11.196911 7.406746 7.207500 9.663094 8.476827 5.952213 6.394357 4.697120 5.027198 3.453366 6.194344 3.929490 5.370256 2.164130 3.444633 2.183946 1.095687 4.714575 9.221073 8.835750 12.682217 11.518226 11.778487 11.876389 12.560837 11.087344 11.510864 12.299883 10.813278 10.934198 10.618437 8.648099 6.853393 4.423053 7.262429 5.992545 2.469214 2.505916 0.000000 12.638282 11.219596 12.958764 10.126100 12.118524 10.609717 13.718276 12.890086 8.723309 7.746583 9.814480 8.421085 6.304666 8.438832 5.978330 7.210178 4.677234 5.443177 3.490066 4.058402 4.863432 2.169333 2.616336 4.038972 1.102806 11.327622 11.053388 14.020376 12.937131 12.492708 12.417997 14.717788 13.623590 13.779630 13.899226 12.182394 12.945089 10.422746 7.985144 9.345509 7.322791 6.056587 3.675342 5.928444 2.342585 4.706280 0.000000 11.722652 10.349513 11.860591 9.140816 10.945453 9.469818 12.863180 12.071285 7.804411 6.687762 8.565037 7.185461 5.325013 7.746004 5.313898 6.665193 4.273429 4.275577 2.909189 2.964097 4.897712 2.186220 3.271515 4.506073 1.106650 10.433898 10.347190 12.910156 11.785327 11.369838 11.125371 13.841747 12.900084 12.867422 13.041427 11.349481 12.265343 9.088909 6.650510 8.732712 6.997458 4.734735 2.388712 5.974117 3.498777 5.397654 1.783498 0.000000 11.667160 10.345760 11.926730 9.140626 10.957821 9.478974 12.868881 11.789208 7.804440 6.691641 8.579439 7.196595 5.327550 7.746293 5.315395 6.667033 4.274140 4.277326 2.909870 2.964733 4.897936 2.186367 3.271508 4.506141 1.106674 10.598104 10.216876 12.946569 12.013244 11.225394 11.251357 13.808643 12.838287 13.023662 12.746790 10.989487 11.903904 9.110061 6.667103 8.734558 7.000915 4.735416 2.387474 5.974243 3.498616 5.397710 1.783530 1.780459 0.000000 C25H24 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 0 300.2674999999998 AuxInfo=1/0/N:25,7,8,24,23,21,11,12,20,18,16,14,5,3,2,22,6,19,17,10,15,13,9,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s4;s9;s6;s10s11;s10;s9;s13;s14s15;s15;s13;s17;s18s19;s17;s19;s22;s21s23;s22;s2;s2;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s16;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6507415 0.0991344 0.0879859 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= 19701 NPrTT= 100278 LenC2= 16181 LenP2D= 50483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.54D-05 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -965.381787296150 -965.532556437990 -0.150769141841 -965.772936285451 -0.240379847461 -965.768796740225 0.004139545227 -965.784530196679 -0.015733456454 -965.786796458821 -0.002266262142 -965.786841225259 -0.000044766438 -965.786861097462 -0.000019872202 -965.787140604811 -0.000279507350 -965.787172095071 -0.000031490260 -965.787170363067 0.000001732004 -965.787172450084 -0.000002087016 -965.787172481386 -0.000000031303 -965.787172482477 -0.000000001091 -965.787172482614 -0.000000000137 -965.787172482825 -0.000000000211 -965.787172482806 0.000000000019 -965.787172483 17 9.605780504556e+02 -6.220054717844e+03 2.303776988748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 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= 700000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.27D+03 1.88D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.23D+02 2.17D+00. 147 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.07D+00 7.21D-02. 147 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 5.39D-04 1.83D-03. 86 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 6.52D-08 1.63D-05. 9 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 8.19D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 8.75D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 685 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.191 -26.218 281.229 5.826 3.680 136.556 852.147 -76.664 634.558 14.293 13.468 225.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8080.300S 2017-04-20T00:25:17.000+02:00 -9.91419 -9.91406 -9.91352 -9.91332 -9.91186 -9.91077 -9.91023 -9.90927 -9.90799 -9.90613 -9.90218 -9.90149 -9.90096 -9.90081 -9.89966 -9.89938 -9.89900 -9.89842 -9.89777 -9.89514 -9.89371 -9.89160 -9.88932 -9.88033 -9.87780 -0.80219 -0.78601 -0.76330 -0.74066 -0.72904 -0.70851 -0.69709 -0.68486 -0.66964 -0.64947 -0.64246 -0.61568 -0.61312 -0.60824 -0.57458 -0.56441 -0.55510 -0.54518 -0.52381 -0.51248 -0.47434 -0.46898 -0.46330 -0.45154 -0.44071 -0.43182 -0.40960 -0.40918 -0.40482 -0.39745 -0.39042 -0.38055 -0.37514 -0.37310 -0.37074 -0.36675 -0.35910 -0.35417 -0.35320 -0.34910 -0.34703 -0.34018 -0.33820 -0.32860 -0.32427 -0.32017 -0.31655 -0.31089 -0.30298 -0.29815 -0.28923 -0.28160 -0.27892 -0.27600 -0.27237 -0.26263 -0.25962 -0.24017 -0.23408 -0.20442 -0.19526 -0.17952 -0.07304 -0.05683 -0.04786 -0.00776 -0.00606 0.04009 0.05710 0.07300 0.08840 0.09196 0.09722 0.09997 0.10742 0.11143 0.11701 0.11951 0.12282 0.12532 0.13556 0.13920 0.14126 0.14619 0.14816 0.14898 0.15484 0.15800 0.16106 0.16705 0.17052 0.17466 0.17544 0.17556 0.17920 0.18552 0.18981 0.19261 0.20230 0.20818 0.21554 0.21874 0.22318 0.22587 0.22898 0.23662 0.24300 0.24644 0.24788 0.25249 0.25678 0.26169 0.26720 0.27152 0.27937 0.28214 0.28985 0.29381 0.29690 0.29794 0.30372 0.30838 0.31295 0.31630 0.32050 0.32551 0.33139 0.33476 0.33964 0.34099 0.34515 0.34835 0.35350 0.35844 0.36396 0.36683 0.37173 0.37842 0.38027 0.38357 0.38701 0.39087 0.39455 0.39666 0.40285 0.40506 0.40978 0.41060 0.41208 0.41670 0.42265 0.42336 0.42757 0.43600 0.44197 0.44761 0.45207 0.46414 0.47505 0.47785 0.48772 0.49106 0.49914 0.50983 0.51308 0.52401 0.52751 0.53529 0.54646 0.55107 0.56204 0.56588 0.57280 0.57494 0.58633 0.59847 0.61575 0.62280 0.62730 0.63231 0.63757 0.64155 0.65785 0.66580 0.67405 0.67853 0.68780 0.70923 0.73013 0.74305 0.75060 0.80929 0.81594 0.83946 0.84181 0.84573 0.88046 0.88938 0.91207 0.92210 0.93621 0.94669 0.95146 0.95614 0.96925 0.97773 0.98200 0.99242 0.99675 1.00520 1.00962 1.01419 1.01920 1.04778 1.06548 1.07449 1.07969 1.08869 1.10126 1.10946 1.12347 1.12938 1.13204 1.15001 1.15952 1.16116 1.17517 1.18732 1.20946 1.21564 1.22066 1.23181 1.25442 1.26178 1.28536 1.28891 1.31157 1.32229 1.35050 1.35746 1.38107 1.38998 1.42592 1.43068 1.49421 1.50633 1.53746 1.56367 22.28223 22.45063 22.51007 22.53229 22.53788 22.58686 22.61031 22.62050 22.62345 22.63349 22.64718 22.65330 22.66918 22.68051 22.69700 22.71479 22.71716 22.72434 22.75997 22.77157 22.78924 22.79345 22.81104 22.81778 22.85642 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 C 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 H H H 0.351078 -0.538845 -0.478346 0.046635 -0.573601 0.320940 -0.765705 -0.766374 0.229257 0.217665 -0.452313 -0.407782 0.240800 -0.490974 0.252882 -0.450280 0.193309 -0.433474 0.245199 -0.479803 -0.376850 0.320702 -0.467641 -0.263933 -0.837883 0.222292 0.212151 0.207323 0.210530 0.232022 0.222985 0.217896 0.211019 0.212923 0.212252 0.238919 0.209498 0.231094 0.220431 0.242697 0.217722 0.218719 0.241753 0.223007 0.232458 0.224491 0.238551 0.232339 0.232265 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 C C C C C C C C C C C C C C C C C C C C C C C C C 0.351078 -0.104401 -0.060493 0.046635 -0.118595 0.320940 -0.123867 -0.105705 0.229257 0.217665 -0.221219 -0.187351 0.240800 -0.248277 0.252882 -0.232558 0.193309 -0.214756 0.245199 -0.238050 -0.153842 0.320702 -0.235183 -0.039442 -0.134728 0.00000 -3.15267594e-01 8.53369556e-02 -1.27646215e-02 4.89190501e+02 -2.62176987e+01 2.81228509e+02 5.82610146e+00 3.67994379e+00 1.36555713e+02 -7.8983 -2.4031 -0.0010 -0.0005 0.0004 13.1426 31.7221 42.7677 70.3840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6874 42.5164 70.3830 90.7770 103.0778 108.9162 177.0112 189.7369 191.2239 193.3457 209.8407 223.2897 242.8018 252.6416 265.1964 270.7210 281.6640 306.8021 326.9531 343.8022 392.7383 406.1104 419.9787 436.3081 458.5010 465.5332 482.0461 489.9977 500.0576 518.3295 524.2233 541.9606 545.4497 569.4836 596.0135 608.8508 609.7986 676.6750 680.7426 693.4376 730.9191 747.2932 776.6139 793.4523 809.6260 819.3654 827.1400 833.6828 842.4796 856.0851 862.7582 878.8393 896.3077 905.6870 913.3397 928.7525 939.2386 951.1590 960.5756 970.2054 975.5948 980.2131 985.0253 1002.8601 1011.0201 1032.4178 1045.7311 1053.5898 1090.0958 1125.9064 1133.9382 1149.5704 1160.3036 1179.7647 1187.0500 1197.2374 1201.1131 1204.7650 1233.4291 1242.2142 1251.3030 1255.1205 1260.0673 1278.4053 1284.1665 1292.8445 1320.3251 1332.2983 1344.9447 1353.2585 1368.9312 1375.8380 1393.0100 1395.5809 1396.8937 1406.2055 1407.4234 1422.8042 1443.6522 1447.8088 1454.4187 1459.2599 1464.4056 1469.9119 1473.5351 1473.5890 1480.3616 1483.9462 1489.2118 1493.4781 1530.4737 1532.5942 1580.7177 1599.7583 1610.1049 1619.2366 1621.8855 2946.2537 2961.5550 2962.2573 2967.4208 2972.8317 2973.0954 3004.2594 3011.8410 3030.3018 3047.8500 3056.9318 3060.9241 3063.9698 3075.6820 3085.9194 3113.0083 3122.1146 3139.8799 3141.1253 3146.6854 3158.1383 3163.8567 3170.0342 3172.6738 4.1672 3.8237 3.4176 3.3751 3.7375 3.7969 2.2967 3.8393 1.6158 1.5130 2.3721 1.2580 2.7963 1.8528 3.3749 2.2512 2.3341 2.8104 2.8296 3.1022 2.0721 2.6251 3.4376 3.3553 3.3202 4.6663 3.3472 4.1761 4.8486 4.3582 4.2687 3.1525 4.7284 3.9184 3.2458 4.1678 4.4930 4.4619 5.3533 2.9632 2.5650 1.8691 1.5315 3.9682 1.6728 1.7106 3.4897 4.0224 2.3283 4.0803 3.2544 2.5012 2.3035 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