Gaussian 09 GINC-KIMIK2159 CBGUSER 000005857 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:21,13,18,20,17,19,16,15,12,9,8,6,11,14,10,5,4,2,3,7,1/CRV:1.2,3.2,6.3,14.3/rA:49OCCCCCCCCCCCCC3CCCC2C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s2;s5s6;s5;s7s8;s4;s3;s10;s12s14;s10;s16;s7;s14;s17s19;s18;s2;s4;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s1;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6047.inp" -scrdir="/scratch/" chk=000005857.chk nprocshared=12 mem=21GB #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 000005857 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 7 45 3 4 8 22 6 7 13 5 12 23 9 10 24 9 25 26 11 18 11 27 28 29 30 14 16 31 32 33 15 34 35 36 37 38 15 19 39 40 17 41 42 20 43 44 21 20 46 47 48 49 1.4215 0.9727 1.5453 1.5311 1.5266 1.1016 1.5395 1.5588 1.5575 1.5673 1.5407 1.0971 1.5471 1.5558 1.1008 1.5403 1.0961 1.0967 1.5515 1.4764 1.5426 1.095 1.0958 1.0958 1.0958 1.5207 1.5419 1.0995 1.0969 1.0967 1.5299 1.0961 1.0979 1.0927 1.0945 1.0963 1.5036 1.3439 1.0967 1.0962 1.524 1.0932 1.0991 1.5284 1.0969 1.096 1.2004 1.4989 1.0868 1.0959 1.0966 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 8 2 2 2 6 6 7 2 2 2 5 5 12 4 4 4 9 9 10 3 3 3 9 9 25 1 1 1 3 3 11 2 2 2 11 11 27 5 5 5 6 6 29 5 5 5 14 14 16 7 7 7 8 8 32 4 4 4 15 15 34 3 3 3 36 36 37 10 10 15 12 12 12 14 14 39 10 10 10 17 17 41 16 16 16 20 20 43 14 14 20 17 17 17 19 19 47 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 45 4 8 22 8 22 22 6 7 13 7 13 13 5 12 23 12 23 23 9 10 24 10 24 24 9 25 26 25 26 26 3 11 18 11 18 18 11 27 28 27 28 28 6 29 30 29 30 30 14 16 31 16 31 31 8 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 15 19 19 14 39 40 39 40 40 17 41 42 41 42 42 20 43 44 43 44 44 20 46 46 19 47 48 47 48 48 107.9721 112.8293 103.5406 108.8909 118.6439 106.2295 106.2968 108.1177 100.4494 113.6282 117.0856 108.2377 109.3431 108.9284 111.9262 109.4649 111.126 108.681 106.6378 111.7774 109.2385 107.5178 113.4381 106.4322 108.1737 112.0913 110.8861 110.5849 107.1369 109.5764 106.3477 111.5249 110.4275 108.2625 102.9535 113.5125 110.0942 104.7412 111.7267 111.5237 111.158 110.2144 107.5176 113.5184 109.8458 109.7838 110.0977 107.0123 106.2975 107.4723 115.6496 107.6785 111.62 108.0836 106.0463 106.7923 111.3677 112.2318 109.6928 110.3649 106.4176 111.7673 110.1468 109.7301 108.7416 109.4838 106.8408 113.0086 112.5447 110.6182 106.6423 106.541 107.1071 114.6558 123.0932 122.146 109.6162 110.0936 109.273 109.3115 111.6944 106.813 112.2784 111.9737 108.4427 110.2511 108.2012 105.3714 110.601 109.8201 110.0697 109.9814 109.4707 106.8234 123.5713 119.8483 116.5426 112.8954 108.9005 109.9587 109.3904 108.4883 107.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A104 A105 A106 A107 7 18 7 18 18 21 18 21 21 49 21 49 14 17 14 17 -1 -1 -2 -2 180.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9554 179.9837 180.0101 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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 45 45 45 4 4 4 8 8 8 22 22 22 3 3 3 8 8 8 22 22 22 3 3 3 4 4 4 22 22 22 2 2 2 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 6 6 6 7 7 7 2 2 2 12 12 12 23 23 23 2 2 2 5 5 5 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 9 9 9 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 3 3 3 18 18 18 2 2 2 27 27 27 28 28 28 5 5 16 16 31 31 5 5 5 14 14 14 31 31 31 4 4 4 34 34 34 35 35 35 10 10 10 19 19 19 10 10 15 15 10 10 10 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 14 14 14 46 46 46 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 11 18 6 7 13 6 7 13 6 7 13 5 12 23 5 12 23 5 12 23 11 27 28 11 27 28 11 27 28 9 25 26 9 25 26 9 25 26 1 11 18 1 11 18 1 11 18 36 37 38 36 37 38 36 37 38 9 10 24 9 10 24 9 10 24 15 34 35 15 34 35 15 34 35 6 29 30 6 29 30 6 29 30 14 16 31 14 16 31 14 16 31 5 29 30 5 29 30 5 29 30 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 15 19 15 19 15 19 17 41 42 17 41 42 17 41 42 14 39 40 14 39 40 14 39 40 12 39 40 12 39 40 20 46 20 46 20 43 44 20 43 44 20 43 44 19 47 48 19 47 48 19 47 48 17 47 48 17 47 48 -59.5359 -173.3664 66.0385 -61.2497 175.555 58.9195 169.2296 46.0343 -70.6012 56.4319 -66.7635 176.6011 59.6766 -177.0406 -59.0309 -179.0318 -55.7489 62.2608 -59.559 63.7239 -178.2664 -32.8828 -153.3214 86.3163 -158.776 80.7854 -39.5768 81.786 -38.6526 -159.0148 55.6447 -64.0412 178.2407 168.0815 48.3956 -69.3225 -67.8477 172.4664 54.7483 -159.3947 -40.9893 77.9922 83.8948 -157.6999 -38.7183 -39.6139 78.7914 -162.227 -59.1226 61.7531 -178.4794 60.9787 -178.1455 -58.378 -170.4304 -49.5547 70.2128 -52.4597 -178.8361 63.998 -176.219 57.4045 -59.7613 66.7376 -59.6388 -176.8047 -176.92 62.0816 -55.268 -54.887 -175.8854 66.765 63.3973 -57.6011 -174.9508 50.0849 -73.6593 169.7968 174.1361 50.3919 -66.152 -67.0292 169.2265 52.6826 -58.0022 176.5724 58.2212 176.5767 51.1514 -67.1998 58.7484 -66.6769 174.9718 -52.2548 71.352 -173.5322 69.6011 -166.7921 -51.6763 -175.4211 -51.8143 63.3015 140.766 21.0281 -98.1673 21.595 -98.1429 142.6617 -99.7404 140.5216 21.3263 6.7117 127.5241 -115.5355 127.5276 -111.66 5.2804 -113.3648 7.4476 124.388 60.4981 -115.8454 -171.7026 11.9539 -55.4584 128.198 80.7805 -43.8767 -159.7176 -42.4893 -167.1465 77.0126 -159.9684 75.3744 -40.4665 53.1527 -67.1266 175.8602 174.9636 54.6844 -62.3288 -68.6412 171.0795 54.0663 -57.7682 62.9862 -179.0271 118.6138 -120.6318 -2.6451 2.1399 179.8263 -173.9349 3.7515 59.624 -61.9451 -179.2816 -174.7734 63.6575 -53.679 -60.0189 178.412 61.0755 -44.2767 -165.9808 77.0284 77.1972 -44.5069 -161.4978 -165.7256 72.5703 -44.4206 14.4504 135.8777 -107.6842 -163.3066 -41.8793 74.5588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 83146 LenC2= 15159 LenP2D= 48815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.15D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00276 0.00354 0.00454 0.00499 0.00555 0.00615 0.00666 0.00804 0.01106 0.01322 0.01478 0.01556 0.01754 0.02151 0.02373 0.02687 0.02940 0.03097 0.03139 0.03299 0.03430 0.03488 0.03582 0.03933 0.04016 0.04088 0.04207 0.04312 0.04471 0.04493 0.04612 0.04722 0.04852 0.04889 0.04997 0.05105 0.05133 0.05193 0.05270 0.05419 0.05461 0.05525 0.05551 0.05586 0.05985 0.05993 0.06108 0.06294 0.06675 0.07053 0.07068 0.07329 0.07560 0.07582 0.07751 0.07924 0.08036 0.08068 0.08147 0.08257 0.08341 0.08417 0.08767 0.08961 0.09299 0.09599 0.09909 0.10003 0.11048 0.11128 0.11909 0.11976 0.12306 0.13333 0.13975 0.15446 0.15731 0.15916 0.15940 0.16001 0.16057 0.16462 0.17102 0.17979 0.18586 0.19379 0.19930 0.21031 0.22318 0.22404 0.25772 0.26157 0.26481 0.26722 0.27039 0.27246 0.27531 0.27863 0.28015 0.28549 0.28782 0.28879 0.29009 0.29046 0.29699 0.29910 0.30918 0.31862 0.33284 0.33587 0.33678 0.33787 0.33816 0.33925 0.33976 0.34028 0.34044 0.34047 0.34060 0.34069 0.34078 0.34105 0.34116 0.34119 0.34129 0.34143 0.34151 0.34168 0.34190 0.34280 0.34376 0.34452 0.34561 0.34846 0.35180 0.38054 0.38587 0.52614 0.54417 1.06599 RFO step: Lambda=-3.30257538D-08. 1 2 0.00048848 0.00000041 0.00000039 0.00000012 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 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 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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 2.80344 1.87462 2.94778 2.91139 2.93599 2.10487 2.92126 2.99924 2.93088 2.96282 2.92587 2.10388 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1.93347 1.88809 1.85544 1.91907 1.91589 1.92696 1.90937 1.92429 1.86756 2.16893 2.07165 2.04239 1.94380 1.92590 1.91539 1.91152 1.91839 1.84640 3.18611 3.14102 3.13166 3.15244 -1.42861 2.88087 0.77714 -1.04819 3.09230 1.09317 2.95131 0.80862 -1.19051 0.98251 -1.16018 3.12387 1.02897 -3.09325 -1.02129 -3.11290 -0.95193 1.12002 -1.00049 1.16048 -3.05075 -0.56060 -2.67644 1.52521 -2.77646 1.39089 -0.69064 1.39939 -0.71645 -2.79798 0.96147 -1.13827 3.08985 2.91063 0.81089 -1.24417 -1.21306 2.97039 0.91532 -2.75572 -0.74193 1.35602 1.48894 -2.78045 -0.68250 -0.68822 1.32557 -2.85967 -1.18307 0.92986 3.00852 0.94528 3.05821 -1.14632 -3.09179 -0.97886 1.09980 -0.93167 -3.12431 1.12175 -3.10044 0.99011 -1.04701 1.13069 -1.06195 -3.09907 -3.10233 1.05126 -0.99460 -0.96415 -3.09375 1.14357 1.09283 -1.03677 -3.08263 0.90612 -1.24708 3.01424 3.06510 0.91189 -1.10997 -1.13767 2.99231 0.97045 -0.99337 3.08949 1.01595 3.11180 0.91147 -1.16207 1.03247 -1.16786 3.04178 -0.92800 1.21412 -3.05258 1.17597 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-0.00016 -0.00009 -0.00013 -0.00028 -0.00021 -0.00025 0.00009 0.00007 0.00007 -0.00001 -0.00003 -0.00003 0.00011 0.00008 0.00009 -0.00021 -0.00014 -0.00006 -0.00023 -0.00017 -0.00009 -0.00022 -0.00015 -0.00007 0.00011 0.00006 0.00007 0.00011 0.00007 0.00007 0.00011 0.00006 0.00007 0.00046 0.00039 0.00035 0.00045 0.00039 0.00035 0.00038 0.00031 0.00027 0.00087 0.00098 0.00098 0.00058 0.00069 0.00069 0.00087 0.00098 0.00098 -0.00061 -0.00082 -0.00065 -0.00071 -0.00092 -0.00075 -0.00072 -0.00093 -0.00076 -0.00003 -0.00010 0.00004 -0.00003 0.00007 0.00000 -0.00004 -0.00007 -0.00009 -0.00011 -0.00013 -0.00016 -0.00012 -0.00014 -0.00017 0.00004 0.00001 -0.00001 0.00007 0.00005 0.00002 0.00007 0.00005 0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00004 0.00009 0.00019 0.00014 0.00012 0.00007 0.00012 0.00021 0.00018 0.00015 0.00024 0.00020 0.00018 0.00027 0.00024 0.00003 0.00008 0.00010 -0.00005 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00018 -0.00022 -0.00025 -0.00013 -0.00018 -0.00020 2.80326 1.87466 2.94778 2.91134 2.93601 2.10487 2.92131 2.99940 2.93090 2.96282 2.92586 2.10390 2.93626 2.96897 2.10395 2.93691 2.09393 2.09687 2.96603 2.79747 2.95589 2.08546 2.09124 2.09681 2.09061 2.89025 2.93253 2.10673 2.08585 2.08264 2.93517 2.09304 2.09714 2.08367 2.08464 2.08541 2.86809 2.57373 2.09985 2.09079 2.92033 2.08827 2.09593 2.92250 2.09390 2.09169 2.33117 2.87173 2.07976 2.09489 2.10057 2.03035 1.89437 1.97085 1.81625 1.85553 2.08250 1.85769 1.86771 1.89775 1.73855 1.97650 2.03944 1.92122 1.88637 1.90320 1.95694 1.90141 1.94377 1.88230 1.87417 1.94535 1.91056 1.86647 1.97054 1.88243 1.88434 1.94484 1.90683 1.93577 1.89969 1.90679 1.86801 1.99213 1.86470 1.89739 1.79672 1.96216 1.94723 1.82322 1.94938 1.93160 1.95430 1.93704 1.86965 1.98080 1.90414 1.91349 1.92432 1.88419 1.85247 1.89721 2.02365 1.84091 1.94036 1.87759 1.87633 1.86074 1.86951 1.93601 1.95738 1.96321 1.87552 1.95004 1.91660 1.90684 1.91545 1.90337 1.86970 1.94056 1.96461 1.91860 1.88124 1.88916 1.86659 1.99496 2.14494 2.14039 1.91441 1.89197 1.92599 1.92193 1.93595 1.87275 1.95797 1.93413 1.89066 1.93349 1.88809 1.85546 1.91905 1.91586 1.92701 1.90932 1.92433 1.86758 2.16896 2.07163 2.04238 1.94378 1.92589 1.91543 1.91149 1.91844 1.84637 3.18618 3.14121 3.13170 3.15237 -1.42588 2.88358 0.77988 -1.04833 3.09224 1.09314 2.95120 0.80859 -1.19052 0.98240 -1.16022 3.12387 1.02932 -3.09294 -1.02093 -3.11256 -0.95162 1.12038 -1.00013 1.16080 -3.05037 -0.56023 -2.67609 1.52564 -2.77599 1.39134 -0.69012 1.39979 -0.71606 -2.79751 0.96121 -1.13855 3.08961 2.91027 0.81051 -1.24452 -1.21325 2.97017 0.91514 -2.75614 -0.74224 1.35550 1.48855 -2.78073 -0.68300 -0.68882 1.32508 -2.86037 -1.18435 0.92843 3.00720 0.94405 3.05683 -1.14758 -3.09294 -0.98015 1.09862 -0.93188 -3.12445 1.12158 -3.10060 0.99002 -1.04714 1.13040 -1.06217 -3.09933 -3.10224 1.05133 -0.99453 -0.96416 -3.09378 1.14355 1.09294 -1.03668 -3.08254 0.90592 -1.24723 3.01418 3.06486 0.91172 -1.11006 -1.13788 2.99216 0.97038 -0.99326 3.08955 1.01601 3.11191 0.91153 -1.16200 1.03258 -1.16780 3.04185 -0.92754 1.21451 -3.05223 1.17641 -2.96472 -0.94827 -3.07261 -0.93056 1.08588 2.51937 0.42087 -1.62099 0.41570 -1.68280 2.55852 -1.69228 2.49241 0.45054 0.08074 2.12169 -2.04493 2.19333 -2.04891 0.06765 -2.00146 0.03949 2.15604 1.02998 -2.03179 -3.00537 0.21606 -0.95535 2.26608 1.41674 -0.75443 -2.78355 -0.76165 -2.93282 1.32125 -2.81243 1.29958 -0.72954 0.93360 -1.16547 3.07154 3.06388 0.96481 -1.08136 -1.17613 3.00799 0.96182 -0.99170 1.08905 -3.12371 2.07030 -2.13214 -0.06171 0.02185 3.14025 -3.03333 0.08506 1.08398 -1.01728 -3.07208 -3.02768 1.15425 -0.90055 -1.00042 -3.10168 1.12671 -0.80788 -2.93467 1.32052 1.29733 -0.82946 -2.85746 -2.93661 1.21979 -0.80820 0.28361 2.41872 -1.84304 -2.83514 -0.70003 1.32139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.002976 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334546e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 7 45 3 4 8 22 6 7 13 5 12 23 9 10 24 9 25 26 11 18 11 27 28 29 30 14 16 31 32 33 15 34 35 36 37 38 15 19 39 40 17 41 42 20 43 44 21 20 46 47 48 49 1.4835 0.992 1.5599 1.5406 1.5537 1.1138 1.5459 1.5871 1.551 1.5679 1.5483 1.1133 1.5538 1.5711 1.1134 1.5541 1.1081 1.1096 1.5695 1.4803 1.5642 1.1036 1.1066 1.1096 1.1063 1.5295 1.5519 1.1148 1.1038 1.1021 1.5532 1.1076 1.1098 1.1026 1.1031 1.1036 1.5177 1.3619 1.1112 1.1064 1.5454 1.1051 1.1091 1.5465 1.108 1.1069 1.2336 1.5197 1.1006 1.1086 1.1116 1.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 3 4 4 8 2 2 2 6 6 7 2 2 2 5 5 12 4 4 4 9 9 10 3 3 3 9 9 25 1 1 1 3 3 11 2 2 2 11 11 27 5 5 5 6 6 29 5 5 5 14 14 16 7 7 7 8 8 32 4 4 4 15 15 34 3 3 3 36 36 37 10 10 15 12 12 12 14 14 39 10 10 10 17 17 41 16 16 16 20 20 43 14 14 20 17 17 17 19 19 47 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 45 4 8 22 8 22 22 6 7 13 7 13 13 5 12 23 12 23 23 9 10 24 10 24 24 9 25 26 25 26 26 3 11 18 11 18 18 11 27 28 27 28 28 6 29 30 29 30 30 14 16 31 16 31 31 8 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 15 19 19 14 39 40 39 40 40 17 41 42 41 42 42 20 43 44 43 44 44 20 46 46 19 47 48 47 48 48 108.5276 112.928 104.0595 106.3133 119.3186 106.4342 107.0134 108.7311 99.6166 113.2536 116.8536 110.0699 108.0776 109.0502 112.1249 108.9452 111.3683 107.8454 107.3783 111.4581 109.4671 106.9418 112.9077 107.8541 107.9624 111.4259 109.256 110.9082 108.8441 109.255 107.0306 114.1242 106.8376 108.7123 102.9512 112.4329 111.5707 104.4601 111.6985 110.6687 111.9709 110.9843 107.1247 113.4871 109.1026 109.6346 110.2589 107.9519 106.1408 108.7006 115.944 105.4818 111.1747 107.5779 107.5041 106.6136 107.1235 110.9254 112.1507 112.4776 107.4553 111.7282 109.8122 109.2559 109.7475 109.0557 107.1257 111.186 112.5668 109.9241 107.7924 108.2412 106.943 114.3011 122.8976 122.635 109.6893 108.4018 110.3517 110.1164 110.9225 107.2988 112.186 110.8154 108.3284 110.7798 108.1798 106.309 109.9544 109.7726 110.4065 109.3988 110.254 107.0035 124.2706 118.6969 117.0201 111.3717 110.3459 109.7437 109.5218 109.9159 105.791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 7 18 7 18 21 18 21 49 21 14 17 14 -1 -1 -2 182.5509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9671 179.4307 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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 45 45 45 4 4 4 8 8 8 22 22 22 3 3 3 8 8 8 22 22 22 3 3 3 4 4 4 22 22 22 2 2 2 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 6 6 6 7 7 7 2 2 2 12 12 12 23 23 23 2 2 2 5 5 5 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 9 9 9 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 3 3 3 18 18 18 2 2 2 27 27 27 28 28 28 5 5 16 16 31 31 5 5 5 14 14 14 31 31 31 4 4 4 34 34 34 35 35 35 10 10 10 19 19 19 10 10 15 15 10 10 10 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 14 14 14 46 46 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 11 18 6 7 13 6 7 13 6 7 13 5 12 23 5 12 23 5 12 23 11 27 28 11 27 28 11 27 28 9 25 26 9 25 26 9 25 26 1 11 18 1 11 18 1 11 18 36 37 38 36 37 38 36 37 38 9 10 24 9 10 24 9 10 24 15 34 35 15 34 35 15 34 35 6 29 30 6 29 30 6 29 30 14 16 31 14 16 31 14 16 31 5 29 30 5 29 30 5 29 30 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 15 19 15 19 15 19 17 41 42 17 41 42 17 41 42 14 39 40 14 39 40 14 39 40 12 39 40 12 39 40 20 46 20 46 20 43 44 20 43 44 20 43 44 19 47 48 19 47 48 19 47 48 17 47 48 17 47 -81.8531 165.0619 44.5271 -60.0569 177.176 62.6338 169.0978 46.3307 -68.2115 56.294 -66.4732 178.9847 58.9554 -177.2302 -58.5159 -178.3562 -54.5418 64.1725 -57.3237 66.4907 -174.795 -32.1203 -153.3488 87.3881 -159.0793 79.6921 -39.571 80.179 -41.0495 -160.3126 55.0882 -65.2179 177.0355 166.7669 46.4608 -71.2857 -69.5031 170.1908 52.4442 -157.8912 -42.5092 77.6942 85.31 -159.308 -39.1046 -39.4323 75.9497 -163.8469 -67.785 53.2771 172.3755 54.1603 175.2225 -65.6791 -177.1468 -56.0846 63.0137 -53.381 -179.01 64.2717 -177.6422 56.7288 -59.9895 64.7835 -60.8455 -177.5638 -177.7502 60.2327 -56.9864 -55.2418 -177.2589 65.522 62.6148 -59.4023 -176.6214 51.9171 -71.4526 172.7034 175.6171 52.2473 -63.5966 -65.1835 171.4468 55.6028 -56.9157 177.0147 58.2094 178.2929 52.2233 -66.582 59.1562 -66.9135 174.2813 -53.1704 69.5637 -174.9002 67.3779 -169.888 -54.3519 -176.0693 -53.3352 62.2009 144.2997 24.0583 -92.9323 23.7846 -96.4569 146.5526 -97.0103 142.7483 25.7577 4.6613 121.6109 -117.1287 125.7092 -117.3412 3.9192 -114.634 2.3156 123.576 59.015 -116.4073 -172.1971 12.3806 -54.7412 129.8365 81.1757 -43.2221 -159.4805 -43.6327 -168.0305 75.711 -161.1335 74.4687 -41.7898 53.4891 -66.7773 175.9871 175.5434 55.277 -61.9587 -67.3912 172.3424 55.1067 -56.8186 62.3992 -178.9769 118.6172 -122.165 -3.5411 1.241 179.9146 -173.8038 4.8698 62.1008 -58.2977 -176.0271 -173.4816 66.1199 -51.6096 -57.3299 -177.7284 64.5421 -46.2901 -168.1491 75.654 74.3341 -47.5249 -163.7218 -168.2529 69.8881 -46.3088 16.26 138.5955 -105.5843 -162.4339 -40.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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9.108433 6.016819 7.738195 3.953120 5.458591 2.192296 1.106883 8.211505 3.482298 2.191371 8.352716 6.499022 6.215855 4.060793 5.846082 6.484668 8.470768 8.572977 5.140321 4.004310 4.327697 9.871832 9.725731 7.113201 5.914032 7.140512 8.573765 8.281215 5.999127 5.977302 2.492071 2.536367 1.780526 0.000000 0.992005 4.251862 2.930295 5.505583 5.745340 3.332790 2.029821 4.474242 4.825199 7.201172 3.308998 6.802139 3.315295 8.177095 8.069716 7.927847 8.623153 2.477837 9.246527 9.668263 3.313519 4.437725 5.669255 5.930333 3.524269 2.966570 5.319762 5.004935 5.079609 5.375016 7.269192 3.389843 3.761605 6.963425 6.930662 4.287289 3.731852 2.806014 8.237385 8.968533 7.397938 8.805787 7.977667 9.234859 0.000000 9.705694 6.045297 7.196146 4.783334 4.441667 6.983862 8.358762 6.953024 5.873699 3.530600 8.350523 3.851268 7.828529 2.122644 2.728536 3.955258 3.521469 8.453578 1.100560 2.245053 8.778939 5.910205 5.263411 4.250072 6.968101 7.950095 6.754306 7.093137 6.270356 6.027515 4.174290 9.107403 8.828657 4.619077 3.717556 7.285897 8.166188 8.790390 3.492837 2.380992 5.028248 4.095285 3.805839 4.393073 9.999670 0.000000 10.104107 6.832127 7.670022 5.766563 4.780192 6.972424 8.819344 8.064442 5.840132 3.973586 9.210607 5.347323 8.508887 3.343994 4.601646 3.491979 2.193803 8.620023 2.159676 1.108559 8.699367 6.455170 6.406729 4.283183 6.732167 7.794942 7.987962 8.434506 6.418202 5.536201 4.905136 10.072483 9.662304 6.347031 4.991667 7.998708 9.115527 9.293315 5.402444 4.638940 4.354204 3.784098 2.448561 2.603125 10.158705 2.489642 0.000000 10.451874 7.213489 7.923382 5.912496 4.901552 7.221814 9.272416 8.465877 5.843510 3.630388 9.673552 5.624429 8.466045 3.177180 4.540909 2.907076 2.188329 9.322963 2.166991 1.111580 9.592226 7.097038 6.264960 4.796013 7.238446 7.944840 8.543454 8.636036 6.127729 5.549566 4.257630 10.402383 10.287698 6.595749 5.615766 7.758041 9.076883 9.223887 5.017170 4.704275 3.854887 2.661188 3.087154 2.446623 10.527592 2.701839 1.770643 0.000000 4.459757 4.861701 4.658191 6.097880 6.060369 4.573824 3.787498 5.281694 5.812536 7.556056 4.605504 6.783777 6.072573 8.052124 8.116880 8.116372 8.043712 2.308002 8.643077 8.882812 1.074424 4.046680 6.927374 5.459390 3.674350 4.910673 5.381958 6.347601 6.723979 6.017224 8.189094 5.490045 4.260903 7.136176 6.230561 6.831695 6.512790 6.218216 8.797048 8.693580 7.848422 9.208933 7.033670 8.619274 4.209171 9.184057 8.905313 9.944252 0.000000 0.6446632 0.1821949 0.1695533 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 258 258 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 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 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= 16653 NPrTT= 83146 LenC2= 15097 LenP2D= 48511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 258 259 259 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -852.400716909607 -852.542487827667 -0.141770918060 -852.870499980192 -0.328012152525 -852.873978688653 -0.003478708461 -852.881114700003 -0.007136011351 -852.882198061323 -0.001083361320 -852.882304912922 -0.000106851599 -852.882319846070 -0.000014933148 -852.882567916070 -0.000248070000 -852.882568878886 -0.000000962816 -852.882568770074 0.000000108812 -852.882569175247 -0.000000405173 -852.882569199312 -0.000000024065 -852.882569200294 -0.000000000982 -852.882569200709 -0.000000000415 -852.882569200766 -0.000000000057 -852.882569200774 -0.000000000007 -852.882569201 17 8.493929967087e+02 -5.571272655831e+03 2.074422168841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285968. IVT= 235704 IEndB= 235704 NGot= 2818572288 MDV= 2187803269 LenX= 2187803269 LenY= 2187732072 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.37424826e-01 2.64198431e-01 1.94464103e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 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 -0.030815559 -0.006875866 -0.016978814 0.007443589 -0.002925229 -0.006470437 0.016150146 0.005489158 -0.002158035 0.002222730 0.003520970 0.009050353 -0.005282372 -0.001511170 -0.006821168 -0.000683398 -0.001372851 0.002273011 0.010120071 -0.004850181 0.011226486 0.000293583 -0.007882489 0.002225812 -0.000582211 -0.002165295 -0.000925520 0.001621336 0.004296021 0.004820217 -0.007739827 -0.009831230 0.001881229 -0.004803936 0.000417974 -0.003487182 -0.002847556 -0.002691471 0.004955160 -0.003973975 -0.003773495 -0.007614682 0.003889290 0.000165680 0.001509341 0.001001250 -0.001774806 -0.001946596 0.000605134 0.002511584 0.000598012 0.010773145 -0.027655958 -0.051305102 0.003917244 0.004321861 0.005751624 0.002004560 0.001658707 0.002562258 -0.004015561 0.027760009 0.053333456 -0.000666455 0.006722283 0.005237373 -0.000427740 -0.000890337 -0.009411386 0.001137432 -0.000724610 0.007923154 -0.003202993 -0.000048990 0.008308050 -0.003129566 0.007094155 -0.005367819 0.002097708 -0.004576828 0.003317254 0.002822224 -0.003862759 -0.005255792 0.001494809 -0.001246726 -0.008265363 0.004526420 0.005446631 0.000882800 -0.004142442 -0.004781746 -0.007466066 -0.005107669 0.004369742 -0.004666351 -0.003525654 0.002503852 0.003137403 -0.005590968 -0.005803708 -0.000688969 0.000323888 0.002186521 0.007018496 0.007296541 0.000435941 0.000664914 -0.004406248 -0.004562274 -0.000189483 -0.003839918 0.003608732 -0.001456493 -0.002496705 -0.003734912 -0.008520495 0.005249396 -0.003406735 0.003461547 -0.006279195 0.004655973 -0.003024928 0.005139378 -0.002035132 -0.004090286 -0.004870416 0.000514248 0.005180265 0.003158240 0.006656505 0.000161801 -0.000476353 0.016835157 -0.003601591 0.002781907 -0.007618104 0.003784957 0.004581725 0.000171493 0.007404522 0.009277473 0.002380390 -0.002679520 -0.001022498 0.002879315 0.005722583 0.053333456 0.008967208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.896390968432 -852.896401625006 -0.000010656574 -852.896401098370 0.000000526637 -852.896401777676 -0.000000679306 -852.896401789415 -0.000000011739 -852.896401791923 -0.000000002509 -852.896401792199 -0.000000000276 -852.896401792197 0.000000000002 -852.896401792 8 8.482273416624e+02 -5.532804097560e+03 2.055959603587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640285968. IVT= 235704 IEndB= 235704 NGot= 2818572288 MDV= 2187803269 LenX= 2187803269 LenY= 2187732072 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761745 -9.976484 -9.914285 -9.908215 -9.907892 -9.894799 -9.893885 -9.892479 -9.892200 -9.891231 -9.890500 -9.888235 -9.888068 -9.886850 -9.886804 -9.886728 -9.885436 -9.885209 -9.882831 -9.882216 -9.874373 -0.930374 -0.784209 -0.761153 -0.723208 -0.708273 -0.689712 -0.679047 -0.664928 -0.645601 -0.632290 -0.616456 -0.605198 -0.557868 -0.549470 -0.539468 -0.521378 -0.507686 -0.498029 -0.487512 -0.472707 -0.456114 -0.438863 -0.431538 -0.423300 -0.405592 -0.399868 -0.394689 -0.385506 -0.380876 -0.374481 -0.367638 -0.356217 -0.342127 -0.336806 -0.334809 -0.333288 -0.329536 -0.327778 -0.324215 -0.308444 -0.305865 -0.303017 -0.294761 -0.293892 -0.286751 -0.284436 -0.279391 -0.277995 -0.265400 -0.259811 -0.258383 -0.252303 -0.242835 -0.238631 -0.232449 -0.215502 -0.190309 -0.015853 -0.002146 0.002635 0.052158 0.078231 0.082558 0.087155 0.091074 0.093756 0.101344 0.106532 0.110672 0.112453 0.114856 0.120489 0.122782 0.131773 0.132518 0.139664 0.141653 0.143714 0.149392 0.153662 0.156429 0.158831 0.162072 0.166367 0.171852 0.177690 0.179170 0.183998 0.188430 0.189083 0.194051 0.198857 0.200619 0.200855 0.208567 0.211562 0.217321 0.220920 0.230439 0.231474 0.236952 0.238187 0.240664 0.244342 0.250772 0.261821 0.268569 0.276241 0.285300 0.288538 0.290534 0.300018 0.303203 0.309102 0.315654 0.319538 0.322596 0.328736 0.334582 0.342784 0.346715 0.351137 0.361466 0.362972 0.369115 0.378074 0.381058 0.386400 0.393154 0.401135 0.404999 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-0.02168 -0.20590 0.52027 0.02052 -0.31697 0.06837 -0.05901 0.05592 0.07141 0.03981 0.03723 -0.00434 0.03431 -0.01138 0.00955 0.10850 0.02927 -0.03176 -0.01243 0.00510 0.09203 -0.09711 0.05254 -0.02194 -0.08571 0.07096 0.01746 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13239 0.85933 0.94871 0.92642 1.14998 1.03502 1.24058 0.41604 0.25665 0.47901 1.17433 0.81391 0.71607 0.62427 0.87093 0.85360 0.89359 0.04595 0.04812 0.13383 1.17439 0.81383 0.71921 0.54253 0.83680 0.87236 0.85425 -0.07700 -0.02948 -0.05799 1.17432 0.81395 0.71778 0.61002 0.86396 0.86037 0.89342 0.03179 0.04557 0.10232 1.17436 0.81398 0.72077 0.57682 0.85048 0.85628 0.89385 0.01570 0.04637 0.14360 1.17428 0.81408 0.71775 0.67668 0.86113 0.87865 0.92186 0.12600 0.13302 0.22220 1.17450 0.81368 0.73931 0.59027 0.81251 0.88631 0.80451 0.00432 0.09252 0.02976 1.17428 0.81419 0.71982 0.64782 0.84311 0.89206 0.92415 0.09042 0.16108 0.26694 1.17428 0.81414 0.71966 0.65576 0.86087 0.89816 0.89851 0.10113 0.19631 0.19760 1.17431 0.81392 0.71671 0.66581 0.86242 0.86934 0.89195 0.07836 0.01244 0.13850 1.17430 0.81411 0.72251 0.65465 0.88934 0.81932 0.94460 0.13976 0.08586 0.26736 1.17430 0.81414 0.72142 0.65278 0.86101 0.89813 0.89628 0.06747 0.19926 0.19812 1.17421 0.81423 0.72103 0.72271 0.92794 0.92388 0.86540 0.22486 0.26420 0.16316 1.17444 0.81394 0.75052 0.38794 0.86703 0.87675 0.81609 -0.03858 -0.16595 0.01754 1.17426 0.81413 0.71936 0.69827 0.87376 0.88589 0.91420 0.16004 0.14498 0.25345 1.17428 0.81418 0.71920 0.66805 0.90042 0.88560 0.87606 0.15339 0.16222 0.12557 1.17429 0.81426 0.72252 0.63064 0.89116 0.88667 0.87717 0.17284 0.15628 0.11478 1.17456 0.81375 0.76379 0.24374 0.79241 0.82494 0.92200 0.18050 0.11796 -0.04765 1.17442 0.81405 0.74227 0.58220 0.86662 0.89053 0.83385 0.15761 0.15026 0.23437 1.17428 0.81424 0.72450 0.63558 0.89436 0.86028 0.91346 0.16620 0.05637 0.18756 1.17451 0.81404 0.74145 0.57281 0.78635 0.83440 0.93651 0.25376 0.24106 0.19160 0.51540 0.24152 0.51657 0.26287 0.51516 0.25290 0.51267 0.26017 0.51436 0.29082 0.51676 0.26365 0.51544 0.26116 0.51534 0.27155 0.51651 0.27889 0.51389 0.28037 0.51095 0.23891 0.51457 0.25263 0.51672 0.26656 0.51361 0.26867 0.51416 0.26802 0.51398 0.25394 0.50940 0.25856 0.51184 0.28391 0.51455 0.26908 0.51742 0.27457 0.51427 0.28401 0.51469 0.27605 0.51540 0.28245 0.48744 0.17399 0.51653 0.27107 0.51334 0.27864 0.51068 0.27920 0.49934 0.21464 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 O 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 -0.444129 -0.174595 0.351092 -0.113497 -0.092216 -0.525648 0.052306 -0.533858 -0.516429 -0.223761 -0.511819 -0.482916 -0.801627 0.500281 -0.638345 -0.478962 -0.440612 0.214008 -0.446175 -0.426829 -0.546487 0.243077 0.220563 0.231945 0.227159 0.194822 0.219586 0.223404 0.213107 0.204600 0.205739 0.250146 0.232799 0.216725 0.217722 0.217819 0.232080 0.232034 0.204250 0.216369 0.208012 0.201721 0.209262 0.202150 0.338569 0.212398 0.208020 0.210119 0.286018 0.00000 4.30914674e-01 3.36887988e-01 1.88079568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0953 0.8563 0.4781 1.4702 -139.3034 -122.1528 -124.6790 -2.2120 -2.1576 1.1144 -10.5917 6.5589 4.0327 -2.2120 -2.1576 1.1144 46.2506 3.0509 29.4954 -24.8387 25.9365 24.5729 -13.2579 10.3506 5.7421 -5.4762 -7165.1971 -1559.9977 -916.5926 -76.0073 -64.8088 -73.9545 -0.3909 -128.2533 56.1541 -1293.2083 -1262.9022 -393.5170 -7.1804 -12.4209 -61.1119 0 -852.8964018 7.371E-9 1.153E-5 -7.8746647,4.8764161,2.9982486,-1.6445712,-1.6041254,0.828537 C01 [X(C20H28O1)] 0.4309147 0.336888 0.1880796 @ -0.000043579 0.000003175 0.000037645 -0.000001328 -0.000008896 0.000015131 0.000014900 0.000005014 -0.000030291 -0.000007156 -0.000008395 -0.000005396 -0.000012328 0.000011561 0.000001729 0.000006478 -0.000000580 0.000002462 0.000004528 0.000020654 0.000042485 -0.000029898 0.000027060 -0.000009997 0.000015044 -0.000002501 0.000014048 0.000022163 0.000000487 -0.000002371 0.000031247 -0.000034091 -0.000000880 -0.000017047 0.000003339 0.000005231 -0.000007493 0.000002335 0.000015678 -0.000021077 -0.000006220 -0.000009967 0.000014897 -0.000003275 -0.000006664 -0.000021767 -0.000012068 -0.000017863 0.000021562 0.000007104 0.000003799 0.000002868 0.000011713 0.000002632 0.000011178 0.000000903 0.000005898 -0.000001278 -0.000008573 -0.000004138 0.000003425 0.000001903 -0.000017673 -0.000001711 0.000003472 0.000005426 -0.000009100 0.000002384 0.000001032 0.000001671 -0.000000306 -0.000006862 0.000003694 0.000005686 -0.000006570 0.000005975 0.000003501 -0.000000914 0.000008237 0.000002221 0.000009466 -0.000006409 -0.000007521 0.000014758 0.000001540 -0.000001836 0.000001186 0.000002253 -0.000002623 -0.000009136 -0.000003764 -0.000003667 -0.000000575 0.000001161 0.000011642 0.000006624 -0.000004556 0.000008506 -0.000000326 -0.000001486 0.000001588 0.000005859 0.000000484 0.000000710 -0.000001177 0.000002200 -0.000006619 -0.000002060 0.000004210 -0.000004635 0.000002557 -0.000000436 -0.000008388 0.000006977 -0.000005352 -0.000003125 0.000007096 -0.000005910 -0.000000307 0.000000471 0.000008275 -0.000006032 -0.000008754 0.000000282 -0.000007261 -0.000005485 0.000001240 -0.000006243 -0.000007341 -0.000002154 -0.000009163 -0.000003592 0.000004878 0.000024017 -0.000023304 -0.000002249 -0.000002283 -0.000004323 0.000005326 -0.000002499 -0.000007471 -0.000001712 -0.000004312 -0.000007412 0.000008073 0.000002440 -0.000007651 256.21339999999987 AuxInfo=1/0/N:21,13,18,20,17,19,16,15,12,9,8,6,11,14,10,5,4,2,3,7,1/CRV:1.2,3.2,6.3,14.3/rA:49OCCCCCCCCCCCCC3CCCC2C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s2;s5s6;s5;s7s8;s4;s3;s10;s12s14;s10;s16;s7;s14;s17s19;s18;s2;s4;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s1;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000005857 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,13,18,20,17,19,16,15,12,9,8,6,11,14,10,5,4,2,3,7,1/CRV:1.2,3.2,6.3,14.3/rA:49OCCCCCCCCCCCCC3CCCC2C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s2;s5s6;s5;s7s8;s4;s3;s10;s12s14;s10;s16;s7;s14;s17s19;s18;s2;s4;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s1;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5728.inp" -scrdir="/scratch/" chk=000005857-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 000005857 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000041 0.053550 0.008807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.724483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.7207198699 266 616 266 78 78 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 0 256.21339999999987 AuxInfo=1/0/N:21,13,18,20,17,19,16,15,12,9,8,6,11,14,10,5,4,2,3,7,1/CRV:1.2,3.2,6.3,14.3/rA:49OCCCCCCCCCCCCC3CCCC2C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s2;s5s6;s5;s7s8;s4;s3;s10;s12s14;s10;s16;s7;s14;s17s19;s18;s2;s4;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s1;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752253 0.000000 2.577687 1.559899 0.000000 5.070946 1.540640 2.584440 0.000000 5.572826 2.531515 3.023295 1.567856 0.000000 3.433970 2.524225 1.545867 3.023234 2.598957 0.000000 1.483518 2.404045 1.587128 3.844358 4.424054 2.669311 0.000000 3.702015 1.553661 2.454516 2.670504 3.994839 3.830272 2.512776 0.000000 4.849962 2.943588 2.561300 2.579728 1.553835 1.554130 4.012240 4.423162 0.000000 7.023174 3.919028 4.463141 2.562859 1.571071 3.999284 5.934484 5.228018 2.604442 0.000000 2.452154 2.464625 2.469597 3.896472 4.946756 3.891445 1.569507 1.564227 4.944848 6.346990 0.000000 6.287107 2.562735 3.962129 1.548302 2.573791 4.461078 4.953976 3.155729 3.953391 2.996971 4.639092 0.000000 2.842095 2.597894 1.550953 3.141858 3.731022 2.537851 2.540099 3.034525 3.120836 4.847669 3.045588 4.542752 0.000000 7.887938 4.359219 5.322032 2.936460 2.519597 5.117891 6.644960 5.432983 3.924492 1.529463 6.767341 2.510881 5.807807 0.000000 7.607255 3.942494 5.151581 2.567155 3.012027 5.394127 6.339214 4.630031 4.472039 2.559964 6.116586 1.553215 5.520572 1.517744 0.000000 7.922622 5.175596 5.468068 3.992408 2.647606 4.607129 6.928943 6.600777 3.114302 1.551860 7.576260 4.470789 5.885542 2.542089 3.917007 0.000000 8.666848 5.788911 6.253237 4.736204 3.375067 5.318684 7.552541 7.222228 4.032484 2.570520 8.201583 4.918587 6.959977 2.890003 4.379207 1.545357 0.000000 2.408588 3.026767 2.550193 4.453398 4.747378 2.994968 1.480332 3.347285 4.399503 6.318321 2.522524 5.399145 3.854337 6.950796 6.807087 7.148511 7.489157 0.000000 9.018129 5.482085 6.472339 4.173753 3.567210 6.112531 7.727849 6.567392 4.909055 2.541051 7.887754 3.572721 7.086789 1.361950 2.527441 2.859467 2.532591 7.846250 0.000000 9.589856 6.321020 7.086486 5.117382 4.092642 6.403563 8.360389 7.587947 5.130901 3.048645 8.763132 4.826867 7.772184 2.548572 3.952288 2.532008 1.546518 8.329206 1.519670 0.000000 3.463058 3.948222 3.646630 5.272596 5.366950 3.744117 2.713246 4.338984 5.072700 6.912625 3.604109 6.072749 5.029213 7.473108 7.449712 7.594161 7.705254 1.233610 8.203280 8.553651 0.000000 4.078161 1.113848 2.156393 2.141311 2.689450 2.676216 2.612774 2.160374 3.199259 4.148026 2.834073 2.815012 3.520662 4.464415 4.216159 5.251407 5.574162 2.636294 5.384348 6.108126 3.268117 0.000000 5.174417 2.174125 2.809218 1.113328 2.183463 3.386439 4.167659 2.965112 2.836608 2.775854 4.143759 2.160195 2.765177 3.295441 2.798497 4.220363 5.243984 5.063880 4.641900 5.621471 6.023008 3.067076 0.000000 5.823332 2.764995 3.414444 2.171426 1.113366 2.865284 4.558288 4.225657 2.171358 2.187856 5.115958 2.776910 4.459244 2.725850 3.330871 2.938610 3.128189 4.533633 3.442969 3.827516 4.917723 2.451045 3.082395 0.000000 3.735762 2.792834 2.178837 3.443305 2.896275 1.108068 2.822435 4.095604 2.180729 4.356078 4.085704 4.668609 3.491494 5.317417 5.674014 4.845000 5.238086 2.564847 6.139904 6.327069 2.990366 2.477308 4.079953 2.718692 0.000000 3.312051 3.504625 2.201188 4.023416 3.543311 1.109609 3.034254 4.644815 2.187218 4.784982 4.432166 5.511727 2.734396 6.040460 6.379909 5.191451 5.981773 3.397572 7.025849 7.195664 4.112329 3.716264 4.201196 3.869673 1.783047 0.000000 4.568473 2.213498 3.404855 3.120895 4.454470 4.632878 3.315263 1.103574 5.142997 5.603809 2.226292 3.084597 4.125624 5.523979 4.595002 7.000981 7.440283 3.799662 6.527756 7.627666 4.573332 2.402422 3.596195 4.487194 4.705167 5.533040 0.000000 4.160283 2.202781 2.935347 2.831087 4.306823 4.359646 3.229495 1.106639 4.747259 5.321781 2.216137 3.252329 2.951265 5.507107 4.538521 6.774025 7.562808 4.306426 6.732595 7.854613 5.373205 3.071955 2.718292 4.763576 4.840764 5.095780 1.778126 0.000000 5.053217 3.437097 2.893702 2.908245 2.184962 2.200163 4.428517 4.747158 1.109587 2.780092 5.275964 4.321466 2.860025 4.203578 4.665696 3.295960 4.526006 5.095784 5.294962 5.573607 5.908699 3.972477 2.721514 3.085434 3.099243 2.487616 5.580253 4.830152 0.000000 5.570870 3.916268 3.499450 3.532255 2.189422 2.167738 4.808379 5.434714 1.106305 2.876776 5.882825 4.752013 4.113270 4.248668 5.096772 2.802846 3.552970 4.955394 4.993182 4.878669 5.425840 3.957705 3.860064 2.469844 2.448871 2.507769 6.092484 5.827742 1.771328 0.000000 7.030311 4.130102 4.530690 2.717308 2.155492 4.242978 6.076901 5.293964 2.845815 1.114825 6.415343 3.281253 4.545719 2.147550 2.747622 2.166059 3.487370 6.698732 3.284028 3.895702 7.444082 4.624603 2.459598 3.071377 4.840874 4.907842 5.790979 5.168351 2.577409 3.288957 0.000000 2.407377 3.244988 2.989245 4.518633 5.633598 4.473640 2.168377 2.228710 5.505177 6.950873 1.103789 5.312690 3.014565 7.435250 6.708654 8.204018 8.972131 3.356665 8.633338 9.548531 4.476878 3.824021 4.510044 5.960909 4.852929 4.836535 2.963354 2.377092 5.638249 6.485744 6.857083 0.000000 2.991837 3.214244 3.389137 4.677504 5.699322 4.665089 2.216653 2.231508 5.786219 7.129214 1.102100 5.204572 4.127931 7.422191 6.739475 8.341944 8.817060 2.586327 8.447627 9.323411 3.393309 3.262227 5.066643 5.690527 4.636028 5.215231 2.399492 2.990302 6.235324 6.654346 7.303342 1.778420 0.000000 6.314672 2.813503 4.250611 2.187803 3.532984 5.068790 5.036056 2.818468 4.760733 3.990289 4.381180 1.107593 4.659990 3.470862 2.191291 5.506279 6.013794 5.620828 4.504981 5.847077 6.375354 3.220148 2.485607 3.796051 5.335933 6.081346 2.588977 2.693774 5.019043 5.662233 4.077628 4.936946 4.893438 0.000000 6.476505 2.779907 4.253891 2.182227 2.853031 4.625902 5.042752 3.404712 4.262071 3.429915 4.775171 1.109761 5.142777 2.807075 2.183935 4.717685 4.828740 5.183584 3.540515 4.689566 5.654372 2.577725 3.081749 2.600086 4.565763 5.728694 3.087001 3.801300 4.864630 4.922971 3.999134 5.613067 5.145311 1.783882 0.000000 3.913585 2.928740 2.203923 2.895408 3.320772 2.750851 3.520642 3.601195 2.744458 4.148752 3.974365 4.309638 1.102618 5.197617 5.007104 5.157090 6.379111 4.715763 6.500082 7.167226 5.827929 3.895268 2.252815 4.245749 3.807660 2.983229 4.625391 3.355766 2.164392 3.734188 3.670718 3.986030 5.061882 4.535658 5.054775 0.000000 3.009464 2.838069 2.221612 3.455782 4.408026 3.516804 2.772009 2.688508 4.078549 5.460219 2.698368 4.620153 1.103147 6.217617 5.663210 6.654888 7.724959 4.217925 7.535250 8.385462 5.443236 3.851168 2.967033 5.124934 4.364931 3.788341 3.765661 2.309696 3.809545 5.123267 5.086306 2.373768 3.784931 4.471032 5.283911 1.782150 0.000000 2.523284 3.541775 2.188563 4.171875 4.539354 2.825454 2.790381 3.938412 3.609553 5.648397 3.570243 5.616398 1.103556 6.741268 6.566725 6.505996 7.603642 4.054144 7.990963 8.552474 5.193585 4.330153 3.811415 5.227347 3.771941 2.572619 5.034767 3.906366 3.273303 4.434573 5.331294 3.374726 4.582977 5.759254 6.169353 1.787557 1.773220 0.000000 7.726088 4.272396 5.323671 2.849722 3.440338 5.672404 6.585959 4.828473 4.699184 2.842820 6.306490 2.176445 5.373118 2.167576 1.111198 4.214188 4.974203 7.265114 3.258582 4.615123 8.040234 4.791241 2.625736 4.039383 6.142787 6.563874 4.937368 4.487027 4.630156 5.404046 2.571091 6.731941 7.037466 2.477211 3.088762 4.729560 5.424990 6.404958 0.000000 8.470708 4.751852 6.084727 3.525269 4.004885 6.378869 7.149832 5.253612 5.512324 3.514960 6.783930 2.198163 6.513723 2.174168 1.106404 4.712008 4.919611 7.531773 2.650611 4.168153 8.095043 4.902802 3.816398 4.131285 6.560389 7.399353 5.004436 5.171259 5.761450 6.087685 3.769153 7.402642 7.288867 2.548032 2.494583 6.056357 6.569424 7.581389 1.786070 0.000000 7.504914 5.235485 5.209255 4.262685 2.804081 4.134474 6.660550 6.723372 2.672784 2.201877 7.503873 5.059359 5.579734 3.495484 4.747327 1.105070 2.195684 6.875250 3.927970 3.498887 7.320409 5.332965 4.436514 3.154873 4.421397 4.519479 7.254914 6.934212 2.792235 2.089534 2.609028 8.088182 8.305498 6.071099 5.319726 4.874864 6.470663 6.034834 4.976403 5.637361 0.000000 8.771377 6.019398 6.313146 4.711592 3.547962 5.529696 7.829424 7.367179 3.988200 2.172772 8.409449 5.073901 6.530188 2.901558 4.233194 1.109125 2.165137 8.157064 3.086319 2.724386 8.658767 6.205296 4.742347 3.967903 5.873443 6.043873 7.776343 7.407612 3.917802 3.720562 2.359902 8.962032 9.223320 6.038755 5.445223 5.677556 7.246492 7.141382 4.327877 4.952417 1.771924 0.000000 8.053244 5.259891 5.736622 4.441368 3.069519 4.769944 6.893831 6.709105 3.717804 2.803282 7.590190 4.672335 6.653840 3.130666 4.466314 2.185043 1.108046 6.662831 2.896371 2.181240 6.766710 4.868651 5.140161 2.496995 4.493370 5.489525 6.881107 7.195212 4.452012 3.230858 3.859012 8.438454 8.116322 5.777328 4.389502 6.235427 7.432729 7.286366 5.211309 5.011222 2.574679 3.086965 0.000000 9.373831 6.739276 7.053926 5.749788 4.308971 5.962124 8.339557 8.214142 4.696649 3.528773 9.108433 6.016819 7.738194 3.953120 5.458591 2.192296 1.106882 8.211505 3.482298 2.191371 8.352716 6.499022 6.215856 4.060792 5.846082 6.484667 8.470768 8.572977 5.140321 4.004310 4.327697 9.871832 9.725730 7.113201 5.914031 7.140512 8.573765 8.281214 5.999126 5.977301 2.492071 2.536368 1.780526 0.000000 0.992006 4.251862 2.930295 5.505583 5.745340 3.332790 2.029821 4.474243 4.825200 7.201172 3.308998 6.802139 3.315295 8.177095 8.069716 7.927848 8.623153 2.477836 9.246527 9.668263 3.313519 4.437725 5.669255 5.930333 3.524269 2.966571 5.319763 5.004935 5.079609 5.375016 7.269193 3.389843 3.761605 6.963424 6.930662 4.287290 3.731852 2.806015 8.237385 8.968533 7.397938 8.805787 7.977667 9.234859 0.000000 9.705694 6.045297 7.196146 4.783334 4.441667 6.983862 8.358762 6.953024 5.873699 3.530600 8.350524 3.851269 7.828530 2.122644 2.728536 3.955257 3.521469 8.453578 1.100560 2.245052 8.778939 5.910206 5.263412 4.250072 6.968101 7.950095 6.754306 7.093137 6.270356 6.027515 4.174290 9.107403 8.828657 4.619078 3.717556 7.285897 8.166188 8.790390 3.492837 2.380992 5.028248 4.095285 3.805839 4.393072 9.999671 0.000000 10.104107 6.832127 7.670022 5.766563 4.780193 6.972424 8.819344 8.064442 5.840132 3.973587 9.210608 5.347323 8.508887 3.343995 4.601646 3.491979 2.193803 8.620023 2.159677 1.108560 8.699367 6.455170 6.406729 4.283182 6.732168 7.794942 7.987962 8.434506 6.418203 5.536201 4.905136 10.072483 9.662303 6.347031 4.991667 7.998708 9.115527 9.293315 5.402444 4.638940 4.354204 3.784099 2.448561 2.603126 10.158705 2.489641 0.000000 10.451874 7.213489 7.923382 5.912496 4.901552 7.221815 9.272416 8.465877 5.843510 3.630389 9.673552 5.624429 8.466045 3.177180 4.540909 2.907076 2.188329 9.322963 2.166991 1.111580 9.592226 7.097038 6.264961 4.796013 7.238447 7.944840 8.543454 8.636036 6.127730 5.549566 4.257630 10.402382 10.287697 6.595749 5.615766 7.758041 9.076884 9.223887 5.017169 4.704274 3.854887 2.661189 3.087155 2.446624 10.527592 2.701838 1.770643 0.000000 4.459756 4.861701 4.658192 6.097879 6.060369 4.573823 3.787498 5.281694 5.812536 7.556056 4.605504 6.783778 6.072573 8.052124 8.116880 8.116372 8.043712 2.308002 8.643077 8.882811 1.074424 4.046680 6.927374 5.459390 3.674350 4.910673 5.381958 6.347601 6.723979 6.017224 8.189094 5.490044 4.260902 7.136176 6.230561 6.831695 6.512790 6.218216 8.797048 8.693580 7.848422 9.208933 7.033670 8.619273 4.209170 9.184058 8.905313 9.944252 0.000000 C20H28O 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 0 256.21339999999987 AuxInfo=1/0/N:21,13,18,20,17,19,16,15,12,9,8,6,11,14,10,5,4,2,3,7,1/CRV:1.2,3.2,6.3,14.3/rA:49OCCCCCCCCCCCCC3CCCC2C3CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s1s3;s2;s5s6;s5;s7s8;s4;s3;s10;s12s14;s10;s16;s7;s14;s17s19;s18;s2;s4;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s17;s17;s1;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6446632 0.1821949 0.1695533 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83146 LenC2= 15097 LenP2D= 48511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 257 257 259 259 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -852.447045948110 -852.572768097248 -0.125722149138 -852.881906931110 -0.309138833862 -852.887179527537 -0.005272596426 -852.894927202085 -0.007747674549 -852.895870211801 -0.000943009715 -852.896025048782 -0.000154836981 -852.896041226916 -0.000016178135 -852.896435105906 -0.000393878990 -852.896435692983 -0.000000587076 -852.896435878169 -0.000000185186 -852.896436409157 -0.000000530988 -852.896436467652 -0.000000058495 -852.896436472234 -0.000000004582 -852.896436472761 -0.000000000527 -852.896436472812 -0.000000000051 -852.896436472811 0.000000000001 -852.896436473 17 8.482271180325e+02 -5.532803723384e+03 2.055959449009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064455. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.30D+02 7.94D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 3.79D+01 2.53D+00. 147 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.05D-01 7.31D-02. 147 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 5.44D-05 8.89D-04. 67 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 7.79D-09 6.91D-06. 3 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 5.74D-13 7.14D-08. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 5.60D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 660 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.545 2.377 191.492 -7.462 -7.391 184.276 343.029 6.447 318.736 -28.704 -31.632 363.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6283.300S 2017-04-14T01:11:14.000+02:00 -18.76175 -9.97649 -9.91429 -9.90822 -9.90790 -9.89480 -9.89389 -9.89248 -9.89220 -9.89123 -9.89050 -9.88824 -9.88807 -9.88685 -9.88680 -9.88673 -9.88544 -9.88521 -9.88283 -9.88222 -9.87438 -0.93038 -0.78421 -0.76115 -0.72321 -0.70827 -0.68971 -0.67905 -0.66493 -0.64560 -0.63229 -0.61646 -0.60520 -0.55787 -0.54947 -0.53947 -0.52138 -0.50769 -0.49803 -0.48752 -0.47271 -0.45612 -0.43886 -0.43154 -0.42330 -0.40559 -0.39987 -0.39469 -0.38551 -0.38088 -0.37448 -0.36764 -0.35622 -0.34213 -0.33681 -0.33481 -0.33329 -0.32954 -0.32778 -0.32421 -0.30845 -0.30586 -0.30302 -0.29476 -0.29389 -0.28675 -0.28444 -0.27939 -0.27799 -0.26540 -0.25981 -0.25838 -0.25230 -0.24284 -0.23863 -0.23245 -0.21550 -0.19031 -0.01586 -0.00215 0.00263 0.05216 0.07823 0.08255 0.08715 0.09107 0.09375 0.10134 0.10653 0.11067 0.11245 0.11486 0.12049 0.12278 0.13177 0.13251 0.13966 0.14165 0.14371 0.14939 0.15366 0.15643 0.15883 0.16207 0.16637 0.17185 0.17769 0.17917 0.18400 0.18843 0.18908 0.19405 0.19886 0.20062 0.20085 0.20857 0.21156 0.21732 0.22092 0.23044 0.23147 0.23695 0.23819 0.24066 0.24434 0.25077 0.26182 0.26857 0.27624 0.28530 0.28854 0.29053 0.30002 0.30320 0.30910 0.31565 0.31954 0.32259 0.32874 0.33458 0.34278 0.34671 0.35113 0.36146 0.36296 0.36912 0.37807 0.38106 0.38640 0.39315 0.40113 0.40500 0.41241 0.42354 0.43615 0.44200 0.44963 0.45236 0.46246 0.46721 0.47255 0.48217 0.49303 0.49538 0.50456 0.50868 0.51253 0.51992 0.52497 0.53786 0.55375 0.55582 0.56228 0.57267 0.57803 0.58327 0.60188 0.61267 0.61672 0.61983 0.64624 0.66226 0.66475 0.67892 0.68639 0.69931 0.73921 0.75238 0.77241 0.78694 0.81562 0.84034 0.84594 0.85216 0.87400 0.87736 0.89187 0.91305 0.92090 0.93431 0.94513 0.95718 0.96591 0.97248 0.98315 0.99534 1.00294 1.01498 1.02831 1.04824 1.05127 1.05832 1.08971 1.09370 1.09579 1.10465 1.12253 1.14389 1.14500 1.14665 1.16145 1.16545 1.17902 1.18433 1.19050 1.20194 1.23624 1.25028 1.25975 1.27015 1.28106 1.28807 1.31423 1.33105 1.33678 1.35199 1.37350 1.42040 1.44064 1.47649 1.50766 1.55106 1.63319 1.66622 1.82685 22.38473 22.44477 22.53075 22.58809 22.60986 22.61367 22.62868 22.64516 22.65551 22.66690 22.68133 22.68879 22.69714 22.70688 22.72606 22.74587 22.75611 22.76115 22.77586 22.78256 41.58412 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 O 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 -0.444105 -0.174649 0.350966 -0.113464 -0.092289 -0.525622 0.052214 -0.533905 -0.516260 -0.223855 -0.511728 -0.482937 -0.801547 0.500258 -0.638291 -0.478815 -0.440689 0.214003 -0.446196 -0.426820 -0.546470 0.243127 0.220575 0.231972 0.227141 0.194812 0.219591 0.223415 0.213052 0.204577 0.205778 0.250142 0.232800 0.216724 0.217726 0.217797 0.232075 0.232037 0.204255 0.216369 0.207989 0.201690 0.209277 0.202152 0.338572 0.212398 0.208016 0.210122 0.286021 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 O C C C C C C C C C C C C C C C C C C C C -0.105534 0.068478 0.350966 0.107111 0.139683 -0.103669 0.052214 -0.090899 -0.098631 -0.018077 -0.028786 -0.048487 -0.119638 0.500258 -0.217667 -0.069136 -0.029260 0.214003 -0.233798 -0.008682 -0.260448 0.00000 -4.40472709e-01 -3.27511933e-01 1.82170472e-01 2.38544886e+02 2.37723747e+00 1.91491586e+02 -7.46224404e+00 -7.39064128e+00 1.84276326e+02 -8.7022 -7.4170 0.0004 0.0007 0.0009 3.2745 40.0348 49.8150 73.8423 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 39.9007 49.7620 73.8011 92.1095 120.2831 135.2146 143.1830 174.2326 188.2763 204.0106 230.0832 235.0081 266.8427 273.6277 279.1670 298.8481 308.5020 332.3186 356.3042 371.1021 381.5533 390.0499 418.6231 431.6265 438.4471 459.3681 472.6503 484.7728 504.1939 553.3311 582.7385 596.4003 618.1701 623.0565 637.9008 655.3789 660.0557 693.8101 772.6347 783.2683 805.0918 808.5029 829.1085 841.6542 844.4558 864.2068 879.5032 887.1752 924.2954 939.0501 947.3815 964.9923 966.5078 973.3410 987.0958 997.8605 1000.4193 1013.5643 1031.3844 1037.3786 1058.8894 1068.7919 1076.5496 1084.3258 1104.0479 1108.2253 1118.1848 1128.7125 1151.7017 1153.1916 1159.0698 1163.7705 1173.7628 1186.2664 1186.7367 1209.8641 1219.6611 1225.3428 1237.6424 1248.0222 1257.8641 1269.6102 1271.7612 1285.3095 1291.0277 1301.9458 1302.3956 1309.2042 1320.2087 1324.2663 1327.4359 1328.8830 1330.3424 1335.0499 1342.1078 1347.0030 1348.5747 1365.8377 1368.5685 1392.3499 1458.0045 1459.1865 1461.0064 1464.4597 1466.9627 1468.3490 1470.0768 1474.0761 1478.8032 1487.6187 1489.9633 1687.1341 2118.2673 2912.0249 2923.4080 2932.9472 2947.3334 2948.6685 2950.8268 2962.7379 2964.3816 2971.9415 2978.6893 2980.8748 2994.2186 3003.0493 3003.9459 3020.8569 3024.8524 3028.5874 3032.8002 3034.7554 3039.1578 3045.1948 3057.9038 3085.0237 3090.7291 3095.1570 3099.4521 3426.7550 3547.2330 4.0965 3.6850 2.4251 2.4478 3.1734 2.2776 2.9226 2.6061 2.3203 2.0770 2.7893 2.9692 2.2725 1.3731 2.4617 2.8153 2.4196 2.2380 2.5422 2.5025 3.0672 3.2580 2.9066 3.1282 3.4787 3.2666 4.0635 3.1313 3.1831 2.9434 4.0606 5.2421 2.4423 1.4077 2.7878 1.2459 2.6808 2.7796 1.9374 2.0686 2.1036 1.3458 1.9902 2.1432 1.9285 2.1631 1.8760 1.7824 1.8781 2.0470 2.3317 2.2990 2.4346 2.9846 2.1307 1.9804 2.3316 2.6786 2.0356 1.8822 2.0184 1.7247 2.7619 2.2237 1.8622 1.8216 1.4512 2.1806 1.5133 1.8137 1.5657 2.0865 1.7251 1.5412 1.7603 1.7034 1.2128 1.4594 1.4872 1.4820 1.2363 1.3759 1.4576 1.3426 1.5005 1.4971 1.4243 1.3007 1.4324 1.3446 1.3950 1.3647 1.5786 1.4647 1.5750 1.4531 1.4909 1.5480 1.6051 1.1987 1.0689 1.0847 1.0892 1.0985 1.0779 1.0876 1.0727 1.0825 1.0854 1.0689 1.0732 7.4276 6.0705 1.0796 1.0788 1.0825 1.0644 1.0783 1.0684 1.0596 1.0621 1.0636 1.0663 1.0645 1.0626 1.0363 1.0915 1.0979 1.0972 1.0623 1.1004 1.1001 1.0991 1.0991 1.1007 1.0904 1.0995 1.1022 1.0986 1.1576 1.0660 0.0038 0.0054 0.0078 0.0122 0.0271 0.0245 0.0353 0.0466 0.0485 0.0509 0.0870 0.0966 0.0953 0.0606 0.1130 0.1481 0.1357 0.1456 0.1901 0.2031 0.2631 0.2920 0.3001 0.3434 0.3940 0.4061 0.5348 0.4336 0.4768 0.5310 0.8124 1.0986 0.5499 0.3220 0.6684 0.3153 0.6881 0.7883 0.6814 0.7477 0.8033 0.5183 0.8061 0.8945 0.8102 0.9518 0.8550 0.8266 0.9454 1.0635 1.2330 1.2614 1.3399 1.6660 1.2232 1.1618 1.3749 1.6213 1.2758 1.1934 1.3334 1.1608 1.8859 1.5404 1.3374 1.3181 1.0691 1.6368 1.1826 1.4211 1.2393 1.6650 1.4003 1.2778 1.4606 1.4691 1.0629 1.2910 1.3422 1.3600 1.1525 1.3067 1.3890 1.3068 1.4735 1.4951 1.4235 1.3136 1.4710 1.3893 1.4483 1.4199 1.6461 1.5381 1.6715 1.5534 1.5975 1.7015 1.7713 1.3692 1.3388 1.3607 1.3698 1.3880 1.3667 1.3816 1.3658 1.3859 1.3985 1.3937 1.4037 12.4565 16.0486 5.3938 5.4321 5.4866 5.4477 5.5239 5.4811 5.4802 5.4989 5.5348 5.5739 5.5727 5.6128 5.5065 5.8029 5.9032 5.9149 5.7409 5.9634 5.9692 5.9811 6.0048 6.0639 6.1144 6.1880 6.2210 6.2179 8.0089 7.9032 0.0843 0.1467 0.2958 1.3627 0.1106 0.3332 0.9198 2.7962 0.1915 0.1137 0.5193 0.6848 16.9477 93.4884 33.3771 0.0538 1.8574 1.1032 0.1410 2.7901 7.6239 2.5110 4.1876 1.8946 0.5079 5.2796 15.4551 0.8305 0.5829 2.3284 1.7925 1.2641 16.2935 44.3545 14.4903 60.6292 5.0757 1.6933 0.2418 9.1886 0.7843 9.9135 2.4738 2.4312 5.7164 4.9947 9.4256 18.0539 1.9664 0.2612 3.4190 1.0540 41.4295 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