Gaussian 09 GINC-KIMIK2069 CBGUSER 000202032 EM64L-G09RevD.01 8-Nov-2017 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 306.2521999999998 1 1 AuxInfo=1/0/N:12,11,6,25,9,23,24,19,18,7,8,21,22,17,15,3,4,16,10,5,20,14,13,2,1/E:(6,7)(10,11)(12,13)(16,17)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s7s8;s1s5;s5;s6;s1;s13;s13;s14;s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2981.inp" -scrdir="/scratch/" chk=000202032.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202032 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 16 14 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 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R56 R57 R58 R59 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 10 13 3 4 5 6 7 26 27 8 28 29 10 11 30 12 31 32 9 33 34 9 35 36 37 38 39 40 41 42 43 44 45 46 14 15 16 17 18 47 20 48 49 19 50 19 51 52 21 22 23 53 24 54 25 55 25 56 57 1.4485 1.4087 1.5352 1.5369 1.5592 1.5423 1.5311 1.1151 1.1154 1.5303 1.115 1.1181 1.5419 1.5228 1.1311 1.5174 1.1223 1.1156 1.5301 1.1097 1.113 1.53 1.1129 1.1098 1.111 1.1091 1.1042 1.1099 1.0976 1.1095 1.1002 1.1121 1.0958 1.1043 1.4056 1.3984 1.5004 1.4036 1.3966 1.0876 1.5065 1.1163 1.1216 1.3977 1.0919 1.4001 1.0913 1.092 1.4018 1.4065 1.3983 1.0907 1.3965 1.0881 1.3976 1.0911 1.3991 1.0904 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 3 3 3 4 4 5 2 2 2 7 7 26 2 2 2 8 8 28 2 2 2 10 10 11 2 2 2 12 12 31 3 3 3 9 9 33 4 4 4 9 9 35 7 7 7 8 8 37 1 1 1 5 5 39 5 5 5 41 41 42 6 6 6 44 44 45 1 1 14 13 13 16 13 13 18 14 14 14 20 20 48 14 14 19 15 15 19 17 17 18 16 16 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 13 4 5 6 5 6 6 7 26 27 26 27 27 8 28 29 28 29 29 10 11 30 11 30 30 12 31 32 31 32 32 9 33 34 33 34 34 9 35 36 35 36 36 8 37 38 37 38 38 5 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 14 15 15 16 17 17 18 47 47 20 48 49 48 49 49 19 50 50 19 51 51 18 52 52 21 22 22 23 53 53 24 54 54 25 55 55 25 56 56 24 57 57 114.3464 109.1495 109.925 108.9868 108.8595 109.672 110.2315 112.7724 108.8613 108.5566 110.2686 109.3812 106.8104 112.5756 108.7622 108.631 110.3205 109.6529 106.7116 112.4932 112.23 105.829 109.0239 107.818 109.2763 113.7179 108.4105 108.1169 109.2585 110.229 106.8671 111.6502 111.1251 108.7554 110.3616 109.9555 104.755 111.7122 108.7529 111.025 109.9416 110.3904 104.7774 110.8944 109.9383 110.4463 109.9444 110.4566 105.0046 106.5639 106.3095 110.6939 114.0842 110.0738 109.0292 113.9279 109.7312 113.7927 106.3231 107.4692 104.9643 112.0936 114.1187 109.7799 108.7607 105.1781 106.3795 119.1427 117.7972 122.8985 121.5728 117.3152 121.0981 118.444 120.4158 121.1324 114.7263 110.0473 108.473 108.3597 109.8819 104.9015 120.7239 119.6727 119.6034 120.0176 119.9573 120.0251 120.5994 119.667 119.7333 122.1049 118.5079 119.3848 120.1714 120.2352 119.5662 120.1787 120.2168 119.5587 120.3278 119.7431 119.9197 120.2587 119.9023 119.8292 119.6725 120.1662 120.1384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 13 13 13 10 10 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 11 11 11 30 30 30 2 2 2 10 10 10 30 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 1 1 15 15 1 1 14 14 13 13 13 17 17 17 13 13 16 16 13 13 47 47 14 14 48 48 49 49 14 14 50 50 15 15 51 51 16 16 22 22 16 16 21 21 20 20 53 53 20 20 54 54 21 21 55 55 22 22 56 56 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 39 40 14 15 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 10 11 30 10 11 30 10 11 30 12 31 32 12 31 32 12 31 32 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 8 37 38 8 37 38 8 37 38 7 37 38 7 37 38 7 37 38 16 17 16 17 18 47 18 47 20 48 49 20 48 49 19 50 19 50 19 51 19 51 21 22 21 22 21 22 18 52 18 52 17 52 17 52 23 53 23 53 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 57 -135.6545 102.2978 -15.9756 97.626 -86.8588 -54.7236 -177.4371 66.6467 -174.054 63.2325 -52.6837 65.0342 -57.6793 -173.5956 54.798 177.3745 -66.8395 174.787 -62.6365 53.1495 -64.5358 58.0407 173.8267 -60.3288 63.0632 -177.8219 -179.8363 -56.4443 62.6706 59.8312 -176.7767 -57.6619 -179.6649 58.6041 -56.9053 -60.2312 178.0378 62.5283 59.6111 -62.1199 -177.6293 55.4373 -68.2521 176.9422 177.3602 53.6707 -61.135 -65.4637 170.8469 56.0412 -55.7017 -177.2273 67.9967 -177.3978 61.0767 -53.6993 65.3534 -56.1721 -170.9481 -70.9239 46.0682 168.9961 163.9131 -79.0948 43.8332 45.3837 162.3758 -74.6963 -76.3465 164.5881 47.3339 48.9697 -70.0957 172.6502 166.5817 47.5163 -69.7378 -70.371 53.8263 173.1244 50.8879 175.0851 -65.6167 168.0368 -67.7659 51.5323 -53.8884 -175.6832 68.9025 70.2313 -51.5636 -166.9778 -174.696 63.5092 -51.9051 54.1079 175.8992 -68.677 174.9437 -63.265 52.1588 -69.9479 51.8434 167.2672 -3.6086 175.048 -178.883 -0.2264 -174.93 4.0632 0.4044 179.3975 -81.8268 155.6811 41.4437 99.5671 -22.925 -137.1624 0.0925 -179.9627 178.7559 -1.2993 -0.445 179.4751 -179.4306 0.4895 -16.2131 164.3528 107.186 -72.2481 -138.7259 41.84 -0.1477 -179.9601 179.9074 0.095 0.3274 -179.8604 -179.5926 0.2196 -179.8636 -1.7696 -0.4343 177.6597 179.741 2.2112 0.2911 -177.2387 -0.0771 178.8087 -178.1839 0.702 0.3646 -178.4933 177.9107 -0.9471 0.7323 178.9925 -178.1516 0.1087 -0.8755 -179.1362 177.9832 -0.2775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 115102 LenC2= 20544 LenP2D= 63834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.03D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00230 0.00401 0.00456 0.00506 0.00554 0.00685 0.00717 0.00753 0.00992 0.01333 0.01444 0.01667 0.01827 0.01894 0.02060 0.02071 0.02080 0.02096 0.02099 0.02109 0.02114 0.02115 0.02115 0.02119 0.02121 0.02131 0.02141 0.02183 0.02260 0.03202 0.03594 0.03705 0.03853 0.04050 0.04170 0.04259 0.04630 0.04719 0.04824 0.04834 0.04905 0.05035 0.05100 0.05110 0.05244 0.05385 0.05525 0.05694 0.05847 0.05959 0.06014 0.06186 0.06313 0.06346 0.07253 0.07849 0.08019 0.08090 0.08265 0.08328 0.08447 0.08585 0.08837 0.09614 0.10479 0.11596 0.12037 0.12252 0.12667 0.13793 0.14107 0.14499 0.15690 0.15762 0.15899 0.15958 0.15971 0.15982 0.15989 0.15994 0.15996 0.16001 0.16003 0.16015 0.16020 0.16045 0.16153 0.16369 0.17215 0.20067 0.21207 0.21400 0.21981 0.22002 0.22014 0.22335 0.22979 0.23542 0.23940 0.24449 0.24499 0.24981 0.26751 0.27695 0.27847 0.28077 0.28252 0.29220 0.29362 0.29562 0.30207 0.30313 0.30613 0.31185 0.31334 0.31473 0.31551 0.31960 0.31985 0.32067 0.32187 0.32246 0.32280 0.32308 0.32476 0.32517 0.32559 0.32606 0.32653 0.32698 0.32744 0.33024 0.33225 0.33289 0.33658 0.33989 0.34221 0.34289 0.34588 0.34609 0.34667 0.34717 0.34759 0.34820 0.34929 0.35075 0.35119 0.35812 0.37704 0.39140 0.41469 0.41657 0.41720 0.42668 0.44140 0.45126 0.45476 0.45616 0.45800 0.45909 0.46043 0.48517 0.53040 0.65878 RFO step: Lambda=-6.06353307D-07. 1 2 3 0.00172560 0.00000198 0.00000000 0.00000069 0.00000009 0.00000009 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 R56 R57 R58 R59 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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 2.77793 2.70735 2.92421 2.92487 3.00150 2.94343 2.91315 2.08346 2.08295 2.90459 2.08098 2.08120 2.91564 2.91765 2.08673 2.89420 2.07957 2.07852 2.91934 2.08883 2.08970 2.92055 2.08899 2.08941 2.08536 2.09447 2.09769 2.09024 2.08639 2.08536 2.08070 2.07984 2.08489 2.08742 2.68318 2.66534 2.87700 2.67705 2.67048 2.07088 2.89295 2.09331 2.09283 2.67151 2.07168 2.66883 2.06874 2.06812 2.68174 2.68206 2.67267 2.07203 2.67317 2.07516 2.67479 2.07129 2.67436 2.07122 2.07009 2.01839 1.89358 1.93227 1.89964 1.89266 1.92196 1.92358 1.98572 1.87128 1.85382 1.93818 1.91335 1.89781 1.97152 1.86610 1.86076 1.96730 1.90416 1.88937 1.97845 1.97585 1.81819 1.89270 1.88327 1.91160 2.01490 1.85095 1.85416 1.91408 1.92853 1.89642 1.95697 1.94003 1.86198 1.92786 1.92544 1.84732 1.93499 1.87083 1.94172 1.92663 1.93339 1.85365 1.93166 1.91931 1.91489 1.92547 1.90888 1.86236 1.91574 1.93721 1.90194 1.95568 1.87451 1.87660 1.96885 1.86545 1.99580 1.87720 1.89676 1.85232 1.95955 1.97673 1.87021 1.91859 1.86323 1.86898 2.03970 2.11118 2.13155 2.12251 2.04465 2.11600 2.08485 2.10319 2.09492 2.01619 1.88666 1.91783 1.89250 1.89455 1.84874 2.12335 2.07291 2.08689 2.08981 2.09184 2.10148 2.09206 2.09372 2.09740 2.12045 2.09543 2.06602 2.10843 2.08417 2.09038 2.11254 2.08313 2.08687 2.10041 2.08981 2.09259 2.09612 2.09214 2.09455 2.08280 2.09995 2.09997 -2.68924 1.42246 -0.64094 2.24600 -0.93652 -0.92698 -3.07701 1.17941 -3.00194 1.13121 -0.89555 1.16441 -0.98562 -3.01238 0.97072 -3.13847 -1.12052 3.07048 -1.03871 0.97924 -1.10667 1.06732 3.08528 -1.21360 0.95172 3.02704 2.99407 -1.12379 0.95153 0.88903 3.05436 -1.15350 -2.96190 1.19805 -0.81778 -0.88822 -3.01145 1.25591 1.19914 -0.92410 -2.93993 0.93147 -1.23603 3.04116 3.04453 0.87703 -1.12896 -1.14119 2.97449 0.96851 -1.01343 -3.11730 1.14639 -3.13111 1.04820 -0.97129 1.05269 -1.05119 -3.07068 -1.39484 0.76588 2.82298 2.67840 -1.44407 0.61303 0.60920 2.76992 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0.00047 0.00033 -0.00032 -0.00018 -0.00048 -0.00034 -0.00013 0.00002 -0.00045 -0.00029 0.00006 -0.00034 0.00036 -0.00005 0.00033 0.00023 0.00017 0.00007 -0.00015 -0.00014 0.00026 0.00027 -0.00011 0.00006 -0.00001 0.00016 0.00002 -0.00015 0.00001 -0.00016 -0.00015 -0.00033 0.00008 0.00014 0.00010 0.00003 0.00008 -0.00001 0.00004 -0.00006 -0.00001 -0.00014 -0.00017 -0.00001 -0.00005 -0.00004 -0.00005 0.00003 0.00003 -0.00001 -0.00004 -0.00006 0.00006 0.00001 -0.00004 0.00002 -0.00003 -0.00002 0.00004 0.00005 -0.00003 0.00003 0.00003 0.00004 -0.00031 0.00024 0.00009 0.00024 -0.00015 -0.00001 0.00025 -0.00002 0.00003 -0.00014 0.00003 0.00022 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00001 0.00004 -0.00001 0.00001 0.00109 -0.00012 -0.00021 0.00001 0.00046 -0.00039 0.00024 0.00018 -0.00017 -0.00028 0.00013 -0.00005 0.00017 -0.00014 0.00000 0.00009 -0.00026 0.00004 0.00030 -0.00001 0.00024 0.00000 -0.00052 0.00023 0.00009 0.00019 -0.00007 -0.00013 0.00024 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-0.00108 -0.00028 -0.00066 -0.00060 -0.00002 0.00006 0.00014 -0.00001 0.00007 0.00015 0.00026 0.00033 0.00042 -0.00030 -0.00017 -0.00009 0.00000 0.00013 0.00021 -0.00024 -0.00011 -0.00003 -0.00059 0.00004 -0.00007 -0.00050 0.00013 0.00002 -0.00046 0.00018 0.00007 0.00194 0.00232 0.00208 0.00170 0.00208 0.00184 0.00174 0.00212 0.00188 -0.00168 -0.00130 -0.00159 -0.00146 -0.00108 -0.00137 -0.00143 -0.00105 -0.00134 0.00000 -0.00001 -0.00017 0.00000 0.00000 -0.00016 0.00006 0.00006 -0.00010 0.00032 0.00047 0.00057 -0.00006 0.00009 0.00020 0.00020 0.00035 0.00046 -0.00058 -0.00082 -0.00056 -0.00081 0.00072 0.00081 0.00069 0.00078 0.00053 0.00044 0.00045 0.00078 0.00069 0.00070 0.00036 0.00016 0.00011 -0.00008 -0.00010 0.00008 -0.00019 0.00000 -0.00029 -0.00023 -0.00026 -0.00020 -0.00035 -0.00029 0.00020 0.00009 0.00040 0.00029 -0.00033 -0.00022 -0.00052 -0.00040 -0.00042 -0.00020 -0.00048 -0.00026 0.00030 -0.00017 0.00035 -0.00012 0.00037 0.00032 0.00015 0.00010 -0.00010 -0.00016 0.00037 0.00031 -0.00011 0.00005 -0.00006 0.00011 -0.00002 -0.00019 0.00004 -0.00012 2.77778 2.70702 2.92429 2.92500 3.00160 2.94346 2.91323 2.08346 2.08299 2.90453 2.08097 2.08106 2.91547 2.91764 2.08668 2.89416 2.07952 2.07855 2.91937 2.08882 2.08967 2.92048 2.08905 2.08942 2.08531 2.09449 2.09766 2.09022 2.08643 2.08541 2.08067 2.07986 2.08492 2.08746 2.68288 2.66558 2.87708 2.67728 2.67033 2.07088 2.89321 2.09329 2.09285 2.67137 2.07171 2.66905 2.06874 2.06811 2.68175 2.68206 2.67266 2.07203 2.67318 2.07520 2.67482 2.07130 2.67439 2.07121 2.07011 2.01947 1.89346 1.93206 1.89965 1.89312 1.92158 1.92381 1.98590 1.87111 1.85354 1.93831 1.91330 1.89798 1.97138 1.86611 1.86085 1.96704 1.90421 1.88967 1.97844 1.97610 1.81819 1.89219 1.88350 1.91170 2.01508 1.85088 1.85403 1.91433 1.92826 1.89645 1.95690 1.94011 1.86184 1.92779 1.92568 1.84728 1.93515 1.87044 1.94166 1.92665 1.93349 1.85380 1.93148 1.91954 1.91477 1.92544 1.90890 1.86244 1.91533 1.93772 1.90184 1.95608 1.87418 1.87649 1.96864 1.86545 1.99620 1.87698 1.89675 1.85233 1.95978 1.97674 1.86995 1.91873 1.86318 1.86888 2.03942 2.11142 2.13159 2.12282 2.04453 2.11581 2.08493 2.10305 2.09499 2.01639 1.88657 1.91789 1.89252 1.89434 1.84875 2.12351 2.07269 2.08695 2.08974 2.09182 2.10157 2.09197 2.09361 2.09760 2.12068 2.09523 2.06599 2.10842 2.08418 2.09039 2.11260 2.08312 2.08685 2.10046 2.08975 2.09260 2.09609 2.09216 2.09456 2.08276 2.09996 2.10000 -2.69026 1.42088 -0.64263 2.24763 -0.93491 -0.92690 -3.07710 1.17934 -3.00222 1.13077 -0.89598 1.16396 -0.98624 -3.01298 0.97065 -3.13898 -1.12063 3.07035 -1.03927 0.97908 -1.10646 1.06710 3.08545 -1.21252 0.95229 3.02785 2.99514 -1.12323 0.95232 0.89015 3.05496 -1.15267 -2.96230 1.19728 -0.81849 -0.88897 -3.01258 1.25483 1.19885 -0.92475 -2.94053 0.93145 -1.23597 3.04131 3.04452 0.87710 -1.12881 -1.14093 2.97483 0.96892 -1.01372 -3.11747 1.14631 -3.13111 1.04833 -0.97108 1.05245 -1.05130 -3.07071 -1.39543 0.76592 2.82291 2.67790 -1.44393 0.61306 0.60875 2.77010 -1.45609 -1.36634 2.85764 0.81307 0.84487 -1.21434 3.02427 2.89608 0.83686 -1.20770 -0.99872 1.18744 -3.03896 1.09042 -3.00661 -0.94982 -3.10261 -0.91645 1.14034 -0.92235 -3.05418 1.18558 1.25191 -0.87991 -2.92334 -2.99492 1.15644 -0.88698 0.96077 3.08913 -1.15065 3.03083 -1.12400 0.91941 -1.20393 0.92443 2.96784 -0.04754 3.08572 3.13551 -0.01442 -3.09239 0.02688 0.00606 3.12533 -1.04057 3.11947 1.10955 2.10970 -0.01345 -2.02337 0.01122 -3.13940 -3.13868 -0.00611 0.00596 3.13686 -3.11342 0.01748 -0.62139 2.57566 1.49856 -1.58757 -2.78388 0.41317 0.00021 3.13930 -3.13228 0.00680 -0.00902 3.13508 -3.13986 0.00424 -3.09446 0.02579 -0.00742 3.11283 3.09405 -0.00953 0.00619 -3.09739 0.00088 3.11299 -3.11930 -0.00719 0.00161 -3.11083 3.10511 -0.00734 0.00702 3.11598 -3.10505 0.00392 -0.00824 -3.11720 3.10417 -0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000030 0.006803 0.001725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.975547e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 10 13 3 4 5 6 7 26 27 8 28 29 10 11 30 12 31 32 9 33 34 9 35 36 37 38 39 40 41 42 43 44 45 46 14 15 16 17 18 47 20 48 49 19 50 19 51 52 21 22 23 53 24 54 25 55 25 56 57 1.47 1.4327 1.5474 1.5478 1.5883 1.5576 1.5416 1.1025 1.1022 1.537 1.1012 1.1013 1.5429 1.544 1.1042 1.5315 1.1005 1.0999 1.5448 1.1054 1.1058 1.5455 1.1054 1.1057 1.1035 1.1083 1.11 1.1061 1.1041 1.1035 1.1011 1.1006 1.1033 1.1046 1.4199 1.4104 1.5224 1.4166 1.4132 1.0959 1.5309 1.1077 1.1075 1.4137 1.0963 1.4123 1.0947 1.0944 1.4191 1.4193 1.4143 1.0965 1.4146 1.0981 1.4154 1.0961 1.4152 1.096 1.0954 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 3 3 3 4 4 5 2 2 2 7 7 26 2 2 2 8 8 28 2 2 2 10 10 11 2 2 2 12 12 31 3 3 3 9 9 33 4 4 4 9 9 35 7 7 7 8 8 37 1 1 1 5 5 39 5 5 5 41 41 42 6 6 6 44 44 45 1 1 14 13 13 16 13 13 18 14 14 14 20 20 48 14 14 19 15 15 19 17 17 18 16 16 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 13 4 5 6 5 6 6 7 26 27 26 27 27 8 28 29 28 29 29 10 11 30 11 30 30 12 31 32 31 32 32 9 33 34 33 34 34 9 35 36 35 36 36 8 37 38 37 38 38 5 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 14 15 15 16 17 17 18 47 47 20 48 49 48 49 49 19 50 50 19 51 51 18 52 52 21 22 22 23 53 53 24 54 54 25 55 55 25 56 56 24 57 57 115.645 108.4942 110.7112 108.8411 108.4415 110.1204 110.2127 113.7734 107.2164 106.2158 111.0496 109.6268 108.7363 112.9597 106.9199 106.6135 112.7181 109.1006 108.2527 113.3567 113.2082 104.1748 108.444 107.9034 109.5269 115.4452 106.0518 106.2355 109.6689 110.4968 108.6568 112.1262 111.1553 106.6838 110.4583 110.3195 105.8435 110.8666 107.1909 111.2522 110.3876 110.7749 106.2063 110.676 109.9681 109.7153 110.3213 109.3706 106.7052 109.7639 110.994 108.9731 112.0524 107.4013 107.5212 112.8067 106.8821 114.3512 107.5554 108.6762 106.1299 112.2742 113.2585 107.155 109.9272 106.755 107.0849 116.8661 120.9615 122.129 121.6106 117.1501 121.2376 119.4532 120.504 120.0303 115.5194 108.0976 109.8837 108.4322 108.5495 105.9253 121.6589 118.7692 119.57 119.7375 119.8536 120.406 119.8659 119.9615 120.1724 121.4928 120.0592 118.3743 120.8043 119.4142 119.7701 121.0398 119.3547 119.569 120.3448 119.7373 119.8964 120.0988 119.871 120.009 119.3355 120.3181 120.3196 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 13 13 13 10 10 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 11 11 11 30 30 30 2 2 2 10 10 10 30 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 1 1 15 15 1 1 14 14 13 13 13 17 17 17 13 13 16 16 13 13 47 47 14 14 48 48 49 49 14 14 50 50 15 15 51 51 16 16 22 22 16 16 21 21 20 20 53 53 20 20 54 54 21 21 55 55 22 22 56 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 39 40 14 15 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 10 11 30 10 11 30 10 11 30 12 31 32 12 31 32 12 31 32 9 33 34 9 33 34 9 33 34 9 35 36 9 35 36 9 35 36 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 8 37 38 8 37 38 8 37 38 7 37 38 7 37 38 7 37 38 16 17 16 17 18 47 18 47 20 48 49 20 48 49 19 50 19 50 19 51 19 51 21 22 21 22 21 22 18 52 18 52 17 52 17 52 23 53 23 53 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 -154.0823 81.5012 -36.7229 128.6864 -53.6585 -53.1121 -176.2999 67.5752 -171.9984 64.8138 -51.3112 66.7159 -56.4719 -172.5969 55.6183 -179.8213 -64.2009 175.9258 -59.5138 56.1066 -63.4074 61.153 176.7734 -69.5344 54.5296 173.4369 171.5474 -64.3886 54.5187 50.9379 175.0019 -66.0909 -169.7045 68.6431 -46.8554 -50.891 -172.5433 71.9582 68.7055 -52.9468 -168.4454 53.3691 -70.8195 174.2459 174.4388 50.2502 -64.6845 -65.3854 170.426 55.4914 -58.065 -178.6083 65.6834 -179.3993 60.0574 -55.6508 60.3145 -60.2288 -175.9371 -79.9185 43.8817 161.7447 153.461 -82.7389 35.1241 34.9048 158.705 -83.432 -78.3965 163.5977 46.4663 48.3099 -69.6959 173.1727 165.8333 47.8275 -69.3038 -57.1262 68.1094 -174.0285 62.5604 -172.204 -54.342 -177.6842 -52.4486 65.4134 -52.8466 -174.9911 67.9388 71.7291 -50.4153 -167.4855 -171.5998 66.2557 -50.8144 55.0297 176.9671 -65.9603 173.657 -64.4055 52.6671 -68.9917 52.9457 170.0183 -2.6907 176.8457 179.6837 -0.7798 -177.2224 1.4938 0.3075 179.0236 -59.6504 178.7075 63.5468 120.832 -0.81 -115.9708 0.6223 -179.8835 -179.8394 -0.3452 0.3474 179.7241 -178.375 1.0017 -35.5862 147.5882 85.8761 -90.9496 -159.4847 23.6896 0.0008 179.8635 -179.4895 0.3732 -0.4982 179.6394 -179.8713 0.2662 -177.2753 1.4897 -0.3978 178.3672 177.2585 -0.5365 0.3347 -177.4603 0.0293 178.343 -178.7313 -0.4176 0.0981 -178.2283 177.8884 -0.438 0.4084 178.5296 -177.9026 0.2186 -0.4708 -178.5919 177.8534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 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-0.00322 0.00015 -0.00061 -0.00103 0.00072 -0.00190 0.00279 -0.00456 -0.00178 0.00118 -0.00476 0.00706 0.00476 0.00442 0.00255 -0.00072 -0.00317 0.00516 -0.00052 -0.00589 -0.02046 0.01541 0.00666 0.01326 0.02326 -0.01996 -0.00105 0.01215 -0.03082 0.00017 0.03060 0.00644 0.03022 -0.00036 -0.01756 0.00325 -0.06064 0.00417 0.01532 -0.01389 0.01463 -0.00203 -0.00249 -0.02850 -0.00861 -0.00233 -0.01802 0.01391 0.01417 -0.00505 0.00846 -0.00854 -0.00694 -0.00691 0.03243 0.04111 -0.00624 0.07761 -0.01671 0.00350 -0.09436 0.02772 0.03450 -0.06057 0.00470 0.00518 -0.03466 0.00519 -0.05602 -0.02779 0.01642 -0.02413 0.00058 -0.01150 0.03422 0.00814 0.04555 0.05571 -0.01592 -0.01907 -0.03106 0.00347 0.05745 -0.00253 0.00710 -0.00065 0.02433 -0.05423 0.00647 -0.06105 0.00034 0.02688 -0.05480 0.05971 -0.05447 -0.01393 -0.01657 -0.04150 -0.04541 -0.00139 0.01495 0.01078 -0.01189 0.02179 -0.03865 0.02599 -0.00006 -0.00219 0.02897 -0.02886 -0.00868 -0.01205 -0.03274 0.03296 0.00687 0.03472 -0.02355 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0.00020 -0.00015 -0.00006 -0.00007 0.00028 -0.00078 -0.00007 0.00024 0.00079 0.00209 -0.00054 0.00219 0.00011 0.00176 0.00008 0.00008 -0.00013 0.00015 0.00077 0.00380 -0.00669 -0.00317 -0.00116 0.00057 0.00016 0.00080 -0.00151 -0.00104 0.00497 -0.00557 0.00155 -0.00499 -0.00219 -0.01232 -0.00204 -0.00071 -0.00367 -0.00015 0.00812 -0.00339 0.00937 -0.00389 0.00166 0.00540 0.00892 -0.05647 0.01946 -0.00623 -0.00232 -0.02151 0.00540 -0.00794 0.00109 -0.02889 -0.01675 -0.01933 -0.01684 -0.00225 -0.00341 0.01416 0.04531 0.01532 0.00751 0.11565 -0.02302 0.00696 -0.01478 -0.00818 -0.02593 -0.00998 0.05094 0.00149 -0.04582 -0.00187 -0.03030 0.00730 0.06000 -0.12614 0.02436 0.03754 -0.00836 0.00142 0.00362 -0.00313 -0.00900 -0.02493 0.04179 -0.03506 0.00672 0.02196 0.02559 0.00746 0.02749 -0.01019 -0.00853 -0.02030 -0.06766 0.08805 -0.09394 -0.03724 -0.17543 0.25249 0.07758 0.09035 0.29218 -0.14944 0.07688 0.04440 -0.34491 -0.17781 0.29481 0.12466 0.29322 -0.07522 -0.42557 -0.10235 -0.56201 0.11178 0.16689 -0.04902 0.22009 -0.23370 -0.11486 0.13006 0.02804 0.10783 -0.36589 -0.04310 0.23692 -0.15211 -0.01926 -0.13663 -0.00910 -0.02702 0.22035 0.24379 -0.01572 0.52086 -0.06592 -0.04415 -0.81304 0.39237 0.54855 -0.27716 0.14647 0.10885 -0.19872 0.06508 -0.15149 -0.11776 0.08674 -0.15948 0.33774 0.10038 -0.03648 0.01561 0.41315 0.35526 0.12944 -0.35008 -0.04463 -0.22373 0.62839 -0.00588 -0.38372 -0.65264 0.35391 -0.92437 -0.85043 -1.99733 -0.21928 0.63046 -0.85750 0.83674 -0.14508 0.11925 -0.49372 -0.39636 0.01343 0.04272 0.25754 0.31139 -0.16254 0.27818 -0.40981 0.23065 0.18285 -0.11703 0.62353 -0.27581 -0.11901 0.12765 -0.38858 0.58405 0.33196 0.35520 -0.19379 0.33826 -0.38845 -0.07675 -0.82327 0.03647 -1.00588 0.24329 1.85729 1.57284 0.72661 0.45807 -0.64169 -1.66295 -0.28811 0.48590 -0.01879 -0.50335 1.52118 -1.08712 -0.20053 0.73438 0.07067 -0.34239 0.17919 0.47806 0.07775 0.15613 0.05767 -0.21795 0.12670 -0.54055 0.18063 -0.37595 -0.45910 -0.12411 0.08602 -0.04758 0.69955 -0.03595 0.24165 0.07390 -0.17807 -0.37707 -0.53930 0.05338 0.48341 0.15992 0.21547 -0.23024 0.00401 0.12044 -0.19574 -0.32953 0.58960 -0.69873 -0.18681 2.15062 -0.51220 -0.64069 -0.88166 0.68677 -0.47042 0.97981 -0.06913 0.03200 0.69534 -0.06603 -0.59454 1.12074 1.92018 -1.74256 0.19682 1.04628 -0.26169 1.54480 0.00903 -0.14789 -0.25788 0.15835 0.09784 -0.02532 1.80039 -0.85628 -0.16515 -0.09121 -0.08271 0.05963 0.00251 0.01393 -0.02887 0.04214 -0.03892 -0.03931 -0.09564 0.00274 -0.00362 0.03066 0.00026 -0.02357 -0.04987 0.01242 0.00274 0.01691 -0.01241 0.02359 -0.06366 -0.03062 -0.01028 0.00980 -0.00524 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -9.1162 2.0273 -0.4189 9.3483 -93.2525 -124.2453 -134.3733 -13.6034 -2.6325 3.8965 24.0379 -6.9549 -17.0829 -13.6034 -2.6325 3.8965 -45.2707 23.1340 -11.7608 59.9667 12.0839 -0.0118 32.3130 22.2374 -30.5431 -12.0605 -5745.3354 -3473.7462 -1167.7355 339.1702 185.2935 510.7599 133.1869 172.7150 -9.4354 -1564.6942 -1229.9287 -830.6731 -5.4006 3.9621 251.9917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:12,11,6,25,9,23,24,19,18,7,8,21,22,17,15,3,4,16,10,5,20,14,13,2,1/E:(6,7)(10,11)(12,13)(16,17)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s7s8;s1s5;s5;s6;s1;s13;s13;s14;s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214257 0.1546658 0.1248303 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= 300 302 302 303 304 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 115102 LenC2= 20414 LenP2D= 63003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.47D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 301 301 301 302 302 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1023.53480294062 -1023.66643280704 -0.131629866417 -1023.94193276951 -0.275499962475 -1023.95607222019 -0.014139450674 -1023.96939353947 -0.013321319282 -1023.97077159758 -0.001378058112 -1023.97083917399 -0.000067576414 -1023.97084979297 -0.000010618975 -1023.97102607586 -0.000176282894 -1023.97103824158 -0.000012165714 -1023.97103542433 0.000002817249 -1023.97103894000 -0.000003515676 -1023.97103900463 -0.000000064627 -1023.97103900565 -0.000000001024 -1023.97103900591 -0.000000000261 -1023.97103900585 0.000000000060 -1023.97103901 16 1.019277979811e+03 -7.068353102976e+03 2.668728240841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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. -3.58659475e+00 7.97607909e-01 -1.64791227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 7 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 1 1 1 1 1 1 1 1 0.003743160 -0.004389298 0.006838970 -0.000273550 -0.001772478 -0.002217852 -0.005913044 -0.006189525 -0.014970888 0.001694616 0.017728829 0.004494903 0.014608612 0.004734247 -0.000383788 -0.010265496 -0.018617614 0.006378618 -0.008536170 -0.007731428 -0.002091078 -0.003717410 0.004972792 0.009853918 -0.014141744 0.004473175 0.000303993 -0.005493512 0.004423659 0.001830899 0.006256376 0.012766660 -0.007762911 0.012101388 -0.003479883 0.006886474 -0.000428567 -0.007915981 0.002029407 0.002139464 -0.000906026 0.005238342 -0.001102837 -0.000724002 -0.000996273 -0.001224074 -0.004335573 0.018457722 0.006395372 0.001790589 0.001986379 0.001561097 -0.011538473 -0.007428520 0.011456891 -0.008192657 -0.000837818 -0.003453056 -0.001558600 0.005513711 0.003121191 -0.006939759 -0.003267848 0.000360106 0.001721721 0.002552720 0.005087126 0.000088719 -0.011845546 -0.002995053 0.011874356 0.005477232 0.002500719 0.010323502 -0.007285063 -0.000450134 0.007402815 0.005887464 0.001615791 -0.002020303 0.008328415 -0.002540096 -0.004278275 -0.008446977 -0.003804499 -0.010486177 0.007258876 -0.012341306 -0.003691330 -0.013221145 -0.002355087 0.014136025 0.001884172 0.008132785 0.004255685 -0.004853960 0.000771870 0.001768376 -0.001690579 0.005179032 0.001175193 0.001418936 0.003724007 -0.003142761 -0.002507648 0.000566208 0.000706830 -0.001935795 0.003773278 -0.000580666 -0.000829320 0.002551248 -0.000490151 -0.000420124 -0.000458358 0.005554109 -0.006709132 -0.004451813 0.002661903 0.002203898 -0.002361562 -0.003160207 -0.003333665 -0.002967834 -0.003678376 0.002975575 0.002360674 0.000638034 -0.001329873 -0.013011119 0.001488341 0.001951825 -0.001648773 0.003708588 0.003138467 -0.003035075 -0.001227080 -0.001113032 -0.004713472 -0.001328833 -0.001097221 -0.002864550 -0.001764902 -0.004260671 0.012914239 0.001156022 -0.004901514 0.001689562 0.001369436 0.001810734 0.000163287 -0.002267568 -0.001041629 0.001457863 -0.001363165 0.000166054 0.000316870 -0.003023212 -0.000573614 -0.002341837 -0.000542055 0.006197631 0.001118297 -0.000128567 -0.002918043 -0.000848560 0.003423438 0.001312456 0.000377461 0.003121879 -0.002106265 0.018617614 0.005892027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.99419616444 -1023.99421024318 -0.000014078736 -1023.99420512040 0.000005122777 -1023.99421412476 -0.000009004357 -1023.99462596627 -0.000411841515 -1023.99463471009 -0.000008743813 -1023.99463343707 0.000001273012 -1023.99463496300 -0.000001525926 -1023.99463498501 -0.000000022007 -1023.99463498639 -0.000000001384 -1023.99463498661 -0.000000000219 -1023.99463498662 -0.000000000013 -1023.99463499 12 1.018487311873e+03 -6.986106307279e+03 2.628243655059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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. (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 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 -18.893412 -14.248534 -10.092628 -10.083475 -10.082666 -10.080008 -10.073278 -10.055854 -10.034570 -10.032894 -10.026547 -10.023204 -10.013183 -10.009682 -10.009207 -10.001368 -9.999649 -9.997973 -9.997260 -9.996879 -9.996861 -9.996783 -9.994506 -9.993886 -9.991314 -1.069407 -1.044495 -0.881660 -0.873613 -0.865406 -0.852124 -0.840142 -0.819855 -0.807979 -0.774605 -0.768028 -0.764801 -0.748710 -0.734272 -0.722964 -0.706071 -0.701812 -0.671284 -0.642396 -0.638637 -0.633952 -0.631267 -0.611942 -0.604650 -0.590213 -0.578546 -0.571685 -0.557827 -0.550246 -0.542880 -0.532702 -0.525549 -0.523253 -0.516468 -0.509436 -0.507138 -0.500528 -0.493215 -0.489313 -0.487104 -0.482670 -0.476776 -0.472037 -0.465205 -0.464322 -0.462626 -0.461002 -0.452942 -0.451474 -0.447307 -0.442252 -0.437804 -0.430842 -0.420371 -0.418219 -0.414085 -0.411386 -0.407248 -0.399724 -0.396155 -0.388771 -0.383256 -0.353411 -0.320286 -0.317345 -0.307805 -0.299025 -0.136411 -0.132427 -0.126610 -0.125504 -0.099490 -0.075012 -0.066447 -0.065774 -0.060447 -0.052817 -0.048248 -0.043615 -0.034304 -0.025469 -0.020906 -0.011843 -0.007933 -0.002466 -0.001247 0.003301 0.003973 0.007065 0.009948 0.011490 0.019320 0.024111 0.034320 0.035422 0.039301 0.045165 0.049032 0.049105 0.050038 0.053163 0.055985 0.059999 0.064047 0.065507 0.069318 0.071700 0.074487 0.080431 0.082045 0.085609 0.088120 0.094736 0.095910 0.101885 0.103239 0.111768 0.112713 0.116621 0.124496 0.132687 0.140636 0.149531 0.154219 0.158880 0.163600 0.164681 0.169684 0.172519 0.178891 0.181317 0.185515 0.191394 0.195861 0.201093 0.206866 0.209178 0.213233 0.215789 0.220117 0.224281 0.231037 0.234597 0.242964 0.253040 0.254978 0.261371 0.265512 0.266606 0.274723 0.279178 0.281192 0.283412 0.290912 0.293330 0.294681 0.302759 0.305861 0.311844 0.318060 0.319615 0.324821 0.326416 0.333580 0.334936 0.340931 0.347880 0.350340 0.358299 0.362543 0.369276 0.372544 0.380139 0.383509 0.391082 0.400524 0.403314 0.411593 0.422323 0.430011 0.439227 0.448398 0.451908 0.463000 0.483755 0.498764 0.501887 0.516244 0.520574 0.532321 0.535395 0.545276 0.552904 0.570339 0.593254 0.599598 0.608650 0.618039 0.632500 0.660082 0.666461 0.675182 0.696146 0.709518 0.723212 0.741969 0.767899 0.789615 0.800996 0.813048 0.819926 0.827754 0.833274 0.838372 0.840281 0.845788 0.852144 0.854270 0.873800 0.886134 0.889624 0.903076 0.915722 0.922153 0.931122 0.944672 0.953252 0.960143 0.967973 0.974252 0.987058 0.995760 0.999627 1.014767 1.030878 1.037667 1.058150 1.059501 1.065084 1.068840 1.077648 1.088081 1.104776 1.115985 1.130352 1.143854 1.160722 1.169378 1.179065 1.187139 1.201910 1.221565 1.239929 1.255395 1.266205 1.278697 1.314275 1.329671 1.342806 1.361364 1.399747 1.438874 1.528626 1.720116 22.195020 22.279934 22.317100 22.409245 22.426219 22.447363 22.449684 22.455230 22.467751 22.487310 22.496122 22.509786 22.523960 22.529113 22.538557 22.546247 22.555159 22.574902 22.591489 22.595564 22.619634 22.686267 22.693150 31.350639 41.475735 29.116413 22.050115 15.958122 15.956921 15.957484 15.956716 15.957064 15.955218 15.957204 15.957081 15.955329 15.958039 15.955671 15.955904 15.954589 15.954044 15.955790 15.955705 15.955581 15.955755 15.954615 15.956168 15.954693 15.954403 15.955708 2.427317 1.794547 1.432804 1.457244 1.495604 1.449772 1.427092 1.478538 1.498033 1.602409 1.616681 1.620367 1.533334 1.595660 1.375693 1.547828 1.429961 1.408917 1.442420 1.448942 1.273621 1.529994 1.427415 1.191886 1.186629 1.374242 1.241789 1.032925 1.054056 1.144673 1.106410 1.231660 1.159821 1.215269 1.245855 1.152381 1.290269 1.329366 1.245875 1.201278 1.285608 1.228519 1.250484 1.168659 1.192623 1.192494 1.263745 1.243127 1.215905 1.248499 1.254182 1.162017 1.432247 1.360034 1.352765 1.179853 1.177936 1.267819 1.484138 1.451794 1.402930 1.541047 1.894738 1.132605 1.174223 1.290327 1.522427 1.338797 1.412280 1.462305 1.491750 2.070750 1.675535 1.691986 1.187719 1.592618 1.788634 1.395828 1.397680 1.434028 1.098515 1.341487 1.128562 1.262873 1.411968 1.249055 1.266117 1.293148 1.269116 1.412461 1.324998 1.254602 1.247805 1.261124 1.191452 1.259239 1.362542 1.277190 1.249500 1.250200 1.299388 1.328251 1.312122 1.195427 1.169152 1.312523 1.545175 1.403430 1.587976 1.442647 1.633991 1.373079 1.307527 1.337144 1.298214 1.307860 1.261049 1.454143 1.462067 1.294018 1.382519 1.188507 1.263011 1.283342 1.233425 1.414149 1.242496 1.434138 1.392631 1.482745 1.446526 1.372267 1.505139 1.411793 1.577236 1.542242 1.621600 1.692296 1.549700 1.699035 1.636932 1.642035 1.891537 1.826503 1.988413 2.014339 1.707282 1.717223 1.715053 1.895118 1.769801 1.968121 1.750903 2.087257 1.796325 1.961541 1.956555 1.625490 1.842711 1.935551 1.941129 1.997159 1.850822 1.868870 1.806005 1.841970 1.510900 2.189876 1.953219 2.103610 2.047697 2.209074 1.948450 2.002610 1.884725 2.015711 1.902355 2.222371 1.949134 2.002265 2.016591 1.926742 2.036101 1.860884 1.973822 2.006469 1.870832 2.144113 2.067008 2.276666 3.231314 2.612407 2.173633 1.972739 1.979989 2.324343 2.300825 2.246255 2.498092 2.394153 2.350683 2.341514 2.377280 2.401497 2.323647 2.457698 2.927357 2.873043 2.850612 2.828265 2.902547 2.948348 2.984803 2.938362 2.945602 2.985761 2.929828 2.939173 3.031195 2.879427 2.919240 2.978173 2.927030 2.970391 2.974778 2.852366 2.747717 2.825769 2.927607 2.820574 2.896221 2.731827 2.705637 2.708775 2.806345 2.705468 2.828608 2.774080 2.704963 2.665468 2.686286 2.854832 2.757195 2.723132 2.981866 2.665132 2.838702 2.741660 2.804707 2.743448 2.879756 2.804971 2.803399 2.869301 2.805542 2.888529 2.883310 2.887122 3.131855 2.907335 2.922686 2.938156 4.260108 5.438779 57.408861 57.405582 57.405215 57.411788 57.404745 57.413279 57.408215 57.411050 57.406927 57.404898 57.400708 57.402115 57.380274 57.388749 57.389671 57.375352 57.393214 57.396556 57.398500 57.399809 57.387065 57.380730 57.383821 80.067335 105.840646 1.018487311873D+03 PT22713.800S Wed Nov 8 07:22:37 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13223 0.85947 0.92904 0.93026 1.13022 1.19664 1.13770 0.31671 0.35519 0.34901 1.15950 0.83074 0.82613 0.82879 0.99135 0.99301 0.99428 0.18014 0.15062 0.16209 1.17434 0.81407 0.73155 0.65129 0.83829 0.94984 0.83099 0.05125 0.19842 0.10259 1.17435 0.81406 0.73105 0.64862 0.92614 0.75428 0.93628 0.10830 0.05965 0.18794 1.17443 0.81383 0.73572 0.56531 0.74139 0.90920 0.91415 -0.00676 -0.01386 0.08205 1.17435 0.81408 0.73337 0.64452 0.95469 0.85118 0.81094 0.11495 0.13439 0.05363 1.17423 0.81424 0.71867 0.64951 0.85237 0.90110 0.92596 0.08252 0.12216 0.22088 1.17423 0.81424 0.71880 0.64878 0.83916 0.93781 0.90289 0.03899 0.23810 0.13984 1.17425 0.81429 0.72143 0.62188 0.90774 0.87328 0.89304 0.16579 0.09216 0.13630 1.17439 0.81397 0.73902 0.69778 0.96847 0.82286 0.80626 0.22757 0.08182 0.09070 1.17414 0.81425 0.71550 0.75232 0.95505 0.89575 0.89456 0.27526 0.16356 0.15586 1.17416 0.81424 0.71949 0.72660 0.91322 0.93202 0.89273 0.17488 0.21658 0.17159 1.17439 0.81375 0.76709 0.33770 0.78855 0.88674 0.87986 -0.01589 0.01178 0.14225 1.17433 0.81384 0.75380 0.37283 0.90973 0.88946 0.81540 -0.13034 -0.08659 0.11655 1.17433 0.81399 0.75182 0.54124 0.93614 0.88592 0.81877 0.14840 0.08276 0.21874 1.17417 0.81399 0.71460 0.76328 0.93474 0.87311 0.90154 0.26382 0.08392 0.16998 1.17437 0.81400 0.75427 0.54748 0.92168 0.89333 0.81176 0.17219 0.09177 0.21936 1.17439 0.81411 0.75616 0.53765 0.90171 0.91218 0.80485 -0.02621 0.15037 0.18707 1.17438 0.81411 0.75580 0.52848 0.92865 0.89475 0.79725 0.10515 0.08389 0.15567 1.17438 0.81390 0.75830 0.36504 0.78228 0.91195 0.90241 0.15512 -0.15101 -0.15803 1.17434 0.81397 0.74985 0.56237 0.78622 0.94885 0.90175 0.21959 0.16308 0.09806 1.17433 0.81401 0.74856 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-0.293787 -0.451114 -0.442042 -0.398900 -0.381750 -0.779268 -0.722338 0.224684 0.367752 -0.341974 -0.689717 -0.405715 -0.231947 -0.235145 0.513513 -0.413694 -0.453074 -0.248894 -0.253262 -0.257658 0.250097 0.269411 0.271075 0.240026 0.307707 0.296130 0.246129 0.235468 0.252159 0.252158 0.236264 0.256384 0.210690 0.216269 0.259016 0.238742 0.288501 0.235579 0.278721 0.227667 0.256989 0.227540 0.251534 0.225027 0.250820 0.243822 0.246741 0.261570 0.242368 0.244469 0.240923 0.245385 1.00000 -4.01627289e+00 6.74245826e-01 -3.37154708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2083 1.7138 -0.8570 10.3866 -90.3766 -124.6008 -133.5892 -16.2692 -0.7158 3.9153 25.8123 -8.4119 -17.4003 -16.2692 -0.7158 3.9153 -67.1198 19.9710 -19.9200 46.9951 5.7617 -0.0614 25.9018 22.6721 -36.9912 -10.7432 -5949.5165 -3613.3159 -1240.1999 445.5445 89.2329 620.1160 50.8904 73.7490 -111.5006 -1632.5496 -1310.9810 -856.4377 -38.2845 -31.5593 293.7291 0 -1023.994635 7.624E-9 3.7E-5 19.1907855,-6.2540669,-12.9367186,-12.0957728,-0.5321574,2.9109042 C01 [X(C23H32N1O1)] -3.3620474 0.7837802 -0.4565454 @ 0.000123676 -0.000020871 -0.000177997 0.000046158 -0.000015341 -0.000007537 -0.000026658 -0.000034279 -0.000021849 -0.000019314 0.000076074 -0.000002878 0.000045086 -0.000035011 0.000009066 0.000003610 -0.000014637 0.000037068 -0.000017382 -0.000003812 0.000013855 -0.000014832 -0.000050371 0.000002232 -0.000035044 0.000017798 0.000035313 -0.000110386 -0.000018162 0.000073709 0.000011697 0.000013101 0.000028749 0.000015160 0.000029662 -0.000026507 -0.000028072 0.000082045 0.000161157 -0.000135719 0.000082804 -0.000021392 0.000055872 -0.000114659 -0.000054983 0.000025932 -0.000042489 0.000039996 0.000029336 -0.000117364 -0.000035200 -0.000096397 0.000012976 -0.000015815 0.000074648 0.000028001 0.000037558 0.000009888 0.000028892 -0.000068663 0.000014480 0.000022247 -0.000003344 0.000045616 0.000001682 0.000005709 -0.000008038 -0.000006743 -0.000010968 -0.000018085 0.000010584 0.000013627 0.000008042 0.000025107 -0.000020409 0.000016950 0.000003051 0.000022858 0.000005301 0.000020899 0.000013020 -0.000011624 -0.000014893 0.000015927 -0.000023242 -0.000031563 0.000039642 -0.000029485 0.000005121 -0.000005570 -0.000006317 0.000020561 -0.000011677 -0.000001160 0.000003514 0.000012543 -0.000003812 0.000003817 0.000009301 0.000018343 -0.000013063 0.000007418 0.000017646 0.000014165 -0.000009003 0.000014973 -0.000013465 0.000005017 0.000013502 0.000006567 0.000010066 0.000006977 -0.000006982 -0.000002650 0.000013541 0.000014584 -0.000039082 -0.000019603 0.000021054 0.000002061 -0.000008555 -0.000017493 -0.000003623 0.000003719 -0.000021146 -0.000020217 0.000020189 -0.000007521 -0.000022167 0.000015324 -0.000008564 0.000010461 -0.000000965 0.000010923 0.000011291 -0.000019567 -0.000007357 0.000009986 0.000005032 0.000015124 -0.000004486 -0.000009633 0.000003917 -0.000010015 -0.000008152 0.000010130 0.000002211 0.000007600 0.000022930 -0.000002786 -0.000001292 0.000001332 -0.000005192 0.000006282 0.000006242 0.000008273 0.000008832 0.000000826 -0.000006349 -0.000016256 0.000000812 0.000004214 -0.000005482 -0.000004278 -0.000014520 -0.000001712 -0.000000034 -0.000005966 -0.000006629 0.000003556 -0.000011484 306.2521999999998 AuxInfo=1/0/N:12,11,6,25,9,23,24,19,18,7,8,21,22,17,15,3,4,16,10,5,20,14,13,2,1/E:(6,7)(10,11)(12,13)(16,17)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s7s8;s1s5;s5;s6;s1;s13;s13;s14;s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000202032 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H32NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 1 1 AuxInfo=1/0/N:12,11,6,25,9,23,24,19,18,7,8,21,22,17,15,3,4,16,10,5,20,14,13,2,1/E:(6,7)(10,11)(12,13)(16,17)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s7s8;s1s5;s5;s6;s1;s13;s13;s14;s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4281.inp" -scrdir="/scratch/" chk=000202032-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202032 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 16 14 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 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000486 0.000103 0.059307 0.022863 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.800858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2315.3807314816 314 728 314 92 92 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 57 57 57 1.00e+00 60 F C23H32NO(1+) 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 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:12,11,6,25,9,23,24,19,18,7,8,21,22,17,15,3,4,16,10,5,20,14,13,2,1/E:(6,7)(10,11)(12,13)(16,17)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,24.4/rA:57ON4CCCCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s7s8;s1s5;s5;s6;s1;s13;s13;s14;s14;s15;s17s18;s16;s20;s20;s21;s22;s23s24;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s16;s17;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214257 0.1546658 0.1248303 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= 115102 LenC2= 20414 LenP2D= 63003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.47D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 304 304 304 304 305 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1023.56711757712 -1023.68862384406 -0.121506266942 -1023.96218660207 -0.273562758016 -1023.97818353698 -0.015996934907 -1023.99259322964 -0.014409692653 -1023.99428142342 -0.001688193788 -1023.99436134972 -0.000079926295 -1023.99437344071 -0.000012090991 -1023.99460208851 -0.000228647802 -1023.99461349820 -0.000011409693 -1023.99461027931 0.000003218891 -1023.99461430492 -0.000004025609 -1023.99461438370 -0.000000078778 -1023.99461438462 -0.000000000916 -1023.99461438491 -0.000000000292 -1023.99461438499 -0.000000000079 -1023.99461438 16 1.018487460176e+03 -6.986106638021e+03 2.628243831979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 402653184 MDV= 402449987 LenX= 402449987 LenY= 402350950 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652296 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= 780000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 3.64D+02 5.64D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 9.17D+01 1.91D+00. 171 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 2.21D-01 3.96D-02. 171 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 4.20D-05 4.00D-04. 83 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.83D-09 6.97D-06. 3 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.42D-13 4.36D-08. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.70D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 772 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.048 -30.963 241.409 -0.258 8.394 206.880 452.694 -65.940 424.654 -4.924 27.404 405.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15827.900S Wed Nov 8 08:28:52 2017 -18.89341 -14.24856 -10.09263 -10.08348 -10.08266 -10.08001 -10.07328 -10.05587 -10.03457 -10.03290 -10.02654 -10.02321 -10.01319 -10.00966 -10.00921 -10.00138 -9.99963 -9.99796 -9.99727 -9.99688 -9.99683 -9.99677 -9.99450 -9.99387 -9.99131 -1.06941 -1.04451 -0.88166 -0.87361 -0.86540 -0.85213 -0.84014 -0.81986 -0.80798 -0.77460 -0.76802 -0.76479 -0.74871 -0.73427 -0.72297 -0.70607 -0.70182 -0.67129 -0.64240 -0.63863 -0.63395 -0.63126 -0.61194 -0.60465 -0.59022 -0.57855 -0.57169 -0.55783 -0.55023 -0.54288 -0.53270 -0.52555 -0.52325 -0.51647 -0.50944 -0.50714 -0.50052 -0.49321 -0.48932 -0.48710 -0.48267 -0.47678 -0.47204 -0.46520 -0.46432 -0.46262 -0.46100 -0.45294 -0.45148 -0.44731 -0.44225 -0.43781 -0.43084 -0.42037 -0.41822 -0.41409 -0.41138 -0.40724 -0.39972 -0.39615 -0.38876 -0.38325 -0.35341 -0.32028 -0.31735 -0.30780 -0.29903 -0.13640 -0.13242 -0.12661 -0.12550 -0.09949 -0.07501 -0.06645 -0.06577 -0.06045 -0.05282 -0.04823 -0.04362 -0.03430 -0.02546 -0.02090 -0.01184 -0.00793 -0.00246 -0.00125 0.00331 0.00398 0.00708 0.00995 0.01150 0.01932 0.02411 0.03433 0.03542 0.03931 0.04517 0.04903 0.04911 0.05004 0.05317 0.05598 0.06001 0.06405 0.06552 0.06932 0.07170 0.07449 0.08043 0.08205 0.08561 0.08812 0.09474 0.09591 0.10189 0.10325 0.11178 0.11271 0.11662 0.12451 0.13269 0.14063 0.14953 0.15421 0.15889 0.16361 0.16469 0.16967 0.17251 0.17889 0.18131 0.18553 0.19138 0.19587 0.20111 0.20686 0.20918 0.21325 0.21583 0.22011 0.22428 0.23104 0.23462 0.24298 0.25303 0.25498 0.26139 0.26550 0.26663 0.27473 0.27918 0.28116 0.28341 0.29092 0.29333 0.29467 0.30275 0.30585 0.31186 0.31809 0.31962 0.32482 0.32645 0.33359 0.33496 0.34093 0.34788 0.35036 0.35830 0.36255 0.36928 0.37259 0.38013 0.38355 0.39108 0.40053 0.40334 0.41162 0.42233 0.43002 0.43924 0.44839 0.45194 0.46302 0.48376 0.49876 0.50189 0.51626 0.52056 0.53232 0.53539 0.54529 0.55289 0.57034 0.59327 0.59957 0.60865 0.61805 0.63250 0.66005 0.66643 0.67518 0.69614 0.70950 0.72320 0.74195 0.76789 0.78960 0.80100 0.81306 0.81993 0.82775 0.83327 0.83836 0.84028 0.84580 0.85216 0.85427 0.87381 0.88613 0.88960 0.90305 0.91572 0.92214 0.93113 0.94468 0.95324 0.96014 0.96795 0.97426 0.98706 0.99575 0.99962 1.01477 1.03087 1.03767 1.05815 1.05950 1.06509 1.06885 1.07765 1.08808 1.10477 1.11597 1.13035 1.14386 1.16071 1.16937 1.17906 1.18715 1.20191 1.22156 1.23993 1.25539 1.26622 1.27871 1.31429 1.32967 1.34282 1.36138 1.39974 1.43889 1.52864 1.72013 22.19503 22.27994 22.31710 22.40925 22.42622 22.44736 22.44968 22.45525 22.46777 22.48731 22.49612 22.50979 22.52396 22.52911 22.53856 22.54625 22.55517 22.57490 22.59150 22.59556 22.61963 22.68629 22.69315 31.35062 41.47573 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 54 55 56 57 O N 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 H H H H H H H H -0.328734 -0.127845 -0.349950 -0.337555 0.033211 -0.293378 -0.450880 -0.442162 -0.399030 -0.381784 -0.779208 -0.722580 0.224402 0.367875 -0.341947 -0.690058 -0.405728 -0.231899 -0.235139 0.514058 -0.413678 -0.453308 -0.248849 -0.253248 -0.257732 0.250088 0.269398 0.270974 0.240024 0.307626 0.296071 0.246052 0.235422 0.252122 0.252153 0.236289 0.256395 0.210728 0.216246 0.259050 0.238735 0.288487 0.235543 0.278748 0.227688 0.257017 0.227592 0.251568 0.225082 0.250820 0.243833 0.246750 0.261558 0.242346 0.244460 0.240890 0.245390 1.00000 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 O N C C C C C C C C C C C C C C C C C C C C C C C -0.328734 -0.127845 0.169537 0.173442 0.340837 0.248745 0.036664 0.046280 0.068093 0.093512 -0.016443 0.040873 0.224402 0.367875 -0.114355 -0.213408 -0.154908 0.011934 0.011611 0.514058 -0.152120 -0.210961 -0.004388 -0.012358 -0.012342 1.00000 -3.37367709e+00 -6.74730841e-01 -5.38636899e-01 2.82048497e+02 -3.09632242e+01 2.41408952e+02 -2.58048555e-01 8.39354773e+00 2.06879861e+02 -5.3941 -0.0008 -0.0006 0.0005 3.7180 10.9232 27.7621 34.7092 39.1889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4513 34.0584 39.1231 51.4552 62.1090 62.6910 74.7438 103.5788 120.9652 129.2271 155.4853 170.1210 194.5362 202.4169 215.0928 226.9797 240.2219 267.6169 282.1165 299.7196 307.9317 313.8828 334.6981 357.4389 392.3543 399.1412 405.9564 416.6718 440.8949 453.1240 462.2008 474.3030 487.7648 514.6827 533.3016 552.4554 563.5690 601.1275 614.1837 619.9859 642.4964 705.3481 727.4284 736.2044 757.0612 759.5011 777.0587 783.9568 804.7893 807.9124 828.2294 838.8709 864.1556 867.5280 868.7003 881.1973 888.7445 900.6695 907.0399 929.3823 938.4632 946.2748 957.2974 983.0128 984.9563 989.1142 992.9714 993.9591 1003.8748 1007.8227 1025.4478 1026.0473 1042.3542 1048.9309 1076.2605 1079.8123 1092.7488 1098.7680 1106.9734 1112.6247 1130.6287 1165.7489 1168.0772 1169.1034 1172.9488 1174.8188 1176.9772 1189.0696 1191.1303 1192.6941 1198.3391 1223.5677 1240.5192 1262.8044 1269.2933 1282.1988 1294.3691 1297.1243 1306.5347 1317.5492 1331.0840 1338.9052 1345.7727 1351.6472 1353.3467 1367.9177 1370.5826 1376.2825 1378.2028 1382.4646 1391.9556 1408.8063 1418.0177 1435.7367 1438.8720 1455.6789 1457.8266 1461.4501 1467.5777 1468.6291 1475.1175 1477.2747 1481.4127 1482.8833 1483.7784 1488.4675 1490.0423 1495.5156 1500.3022 1586.2636 1591.1776 1607.4186 1610.5798 2960.7234 2980.9824 2991.7192 3003.8608 3004.6626 3008.3151 3010.3943 3027.3849 3033.6025 3036.1335 3047.3715 3050.6311 3057.9002 3061.0435 3065.1992 3076.2509 3090.4442 3094.8497 3107.3380 3108.6558 3109.6582 3112.2845 3120.1174 3123.0903 3132.1116 3133.7467 3135.4301 3136.6894 3144.4597 3154.8473 3163.7691 3174.8160 4.0904 3.4647 4.1446 4.2971 4.3301 4.1522 4.3177 2.7088 2.8145 2.1950 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