Gaussian 09 GINC-KIMIK2019 CBGUSER 000292219 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:21,24,22,13,12,8,14,18,9,20,7,11,16,23,15,6,19,10,17,5,4,3,2,1/CRV:8.3,10.3,14.2,15.3,17.3,18.3,19.3,21.1/rA:52OONN1CCCCCC3CCCCC3CC3C3C3C3CCC2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s5;s7;s8s12;s9;s10s14;s3s11;s1s10;s15;s2s17;s18s19;s3;s1;s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9201.inp" -scrdir="/scratch/" chk=000292219.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292219 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 16 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 20 21 21 21 22 22 22 24 24 24 17 22 19 24 16 21 23 23 6 7 10 11 8 9 25 12 26 27 13 28 29 14 30 31 15 17 16 32 33 13 34 35 36 37 15 38 39 18 40 41 19 20 42 20 43 44 45 46 47 48 49 50 51 52 1.3747 1.4526 1.3939 1.4543 1.4982 1.4916 1.3845 1.1619 1.5621 1.5527 1.5324 1.556 1.5409 1.5361 1.1193 1.5305 1.1078 1.11 1.5322 1.1076 1.1064 1.5294 1.1074 1.1049 1.4034 1.4242 1.5338 1.1058 1.1128 1.5328 1.1067 1.1065 1.1057 1.107 1.5052 1.1099 1.1109 1.4091 1.113 1.1168 1.411 1.3882 1.0878 1.4001 1.0887 1.101 1.1041 1.1033 1.0955 1.0946 1.0959 1.0964 1.0951 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 19 16 16 21 6 6 6 7 7 10 5 5 5 8 8 9 5 5 5 12 12 26 6 6 6 13 13 28 6 6 6 14 14 30 5 5 15 5 5 5 16 16 32 7 7 7 13 13 34 8 8 8 12 12 36 9 9 9 15 15 38 10 10 14 3 3 3 11 11 40 1 1 10 15 15 20 2 2 17 18 18 19 3 3 3 44 44 45 1 1 1 47 47 48 2 2 2 50 50 51 1 2 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 22 24 21 23 23 7 10 11 10 11 11 8 9 25 9 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 17 17 16 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 15 38 39 38 39 39 14 18 18 11 40 41 40 41 41 10 19 19 20 42 42 17 20 20 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 119.3389 113.6792 114.8778 113.4451 112.7904 110.3639 111.7203 108.2251 106.8941 109.8942 109.7398 112.3007 110.5409 108.0847 111.3404 107.0709 107.2569 113.7135 108.5487 109.351 109.609 109.8315 105.4509 113.0495 109.1166 109.5258 109.409 109.7677 105.7072 109.1383 110.3442 110.7325 110.3395 110.2747 105.9848 122.2044 120.1069 117.6809 113.4352 108.9919 108.5567 110.3246 110.0244 105.1618 111.1892 109.5467 110.1635 109.9768 110.0226 105.8015 110.7505 110.0071 109.9532 110.1838 109.847 105.9915 112.327 109.5514 110.2157 109.981 109.0522 105.4869 122.2639 121.0872 116.6485 115.0858 106.2812 107.2849 110.7506 110.655 106.3135 114.0979 125.3837 120.4926 120.7471 119.7137 119.5388 120.2939 119.1181 120.4221 119.3436 121.2742 119.3701 114.3256 109.5231 108.3414 108.4922 108.5091 107.4313 109.7366 101.5271 110.4523 111.8479 110.897 112.0118 110.1003 102.0879 110.4319 111.224 111.3643 111.2747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A102 A103 3 3 23 23 4 4 1 1 -1 -2 185.0702 estimate D2E/DX2|estimate D2E/DX2 184.4444 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 22 22 17 17 17 24 24 19 19 19 21 21 21 23 23 23 16 16 16 23 23 23 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 6 7 7 7 10 10 10 5 5 5 9 9 9 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 15 15 5 5 5 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 9 9 38 38 39 39 10 10 14 14 1 1 10 10 15 15 42 42 2 2 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 17 17 22 22 22 19 19 24 24 24 16 16 16 16 16 16 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 19 47 48 49 17 20 50 51 52 11 40 41 11 40 41 44 45 46 44 45 46 8 9 25 8 9 25 8 9 25 12 26 27 12 26 27 12 26 27 15 17 15 17 15 17 16 32 33 16 32 33 16 32 33 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 15 38 39 15 38 39 15 38 39 14 18 14 18 1 19 1 19 3 40 41 3 40 41 3 40 41 8 36 37 8 36 37 8 36 37 10 18 10 18 10 18 20 42 20 42 2 20 2 20 19 43 19 43 18 43 18 43 -179.3469 -1.1964 -68.2172 173.3142 54.3472 111.5902 -73.0722 -61.4324 -179.6361 61.955 58.3958 -64.5791 -177.9919 -73.4022 163.623 50.2102 -63.975 174.0468 57.1494 68.1339 -53.8444 -170.7418 -49.7297 75.2797 -167.6154 -168.5151 -43.5057 73.5992 70.5589 -164.4316 -47.3268 51.8235 -70.4539 174.9842 173.5108 51.2334 -63.3286 -67.4577 170.265 55.703 9.5447 -171.4989 -111.283 67.6735 129.5854 -51.4581 64.9364 -58.3995 -172.4353 -174.4819 62.1823 -51.8536 -57.211 179.4531 65.4172 52.9453 -69.0396 175.6882 -71.6237 166.3913 51.1191 171.4304 49.4455 -65.8267 65.358 -56.0459 -173.0715 -169.0891 69.507 -47.5187 -52.2565 -173.6605 69.3139 -55.3849 -177.151 66.8603 66.3052 -55.4609 -171.4496 -178.2826 59.9514 -56.0374 -55.2953 -177.3424 66.2918 66.5254 -55.5216 -171.8874 -177.9035 60.0494 -56.3164 -51.0275 -173.5648 70.7943 70.3792 -52.1581 -167.7989 -172.8751 64.5876 -51.0533 3.8642 -176.3797 -175.1164 4.6397 -6.4058 175.3441 172.5971 -5.653 156.1185 -83.3249 34.3102 -81.2797 39.2769 156.9121 34.3053 154.8619 -87.5029 55.6005 177.5441 -66.0492 177.1158 -60.9407 55.4661 -66.7263 55.2173 171.6241 17.3693 -162.397 139.6634 -40.1029 -105.113 75.1207 -1.0705 179.1853 178.6987 -1.0454 0.3763 -174.9001 178.417 3.1406 -1.6172 179.6573 178.1274 -0.5981 -174.7655 3.9845 0.566 179.316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 18281 LenP2D= 57609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.88D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00110 0.00350 0.00449 0.00466 0.00477 0.00559 0.00651 0.00733 0.00834 0.00996 0.01144 0.01317 0.01432 0.01631 0.01657 0.01948 0.02041 0.02096 0.02165 0.02217 0.02255 0.02692 0.02986 0.03302 0.03579 0.03809 0.04083 0.04148 0.04247 0.04388 0.04618 0.04761 0.04799 0.04864 0.05001 0.05194 0.05307 0.05343 0.05737 0.05945 0.05980 0.06462 0.06929 0.07008 0.07332 0.07353 0.07538 0.07657 0.07940 0.08131 0.08233 0.08395 0.08499 0.08638 0.09395 0.09506 0.09673 0.10000 0.10130 0.10583 0.10704 0.10889 0.11326 0.11582 0.12084 0.12578 0.12912 0.13281 0.15090 0.15547 0.15866 0.15954 0.15998 0.15998 0.16005 0.16027 0.16060 0.16252 0.16510 0.16897 0.17998 0.18593 0.19936 0.21808 0.22551 0.22766 0.23534 0.23849 0.24427 0.24735 0.25585 0.25733 0.26134 0.26483 0.26607 0.27247 0.27363 0.27705 0.28615 0.28849 0.28971 0.29176 0.29619 0.31121 0.31592 0.31733 0.31992 0.32383 0.32431 0.32518 0.32607 0.32787 0.32861 0.32880 0.32909 0.32937 0.32957 0.32975 0.33001 0.33048 0.33126 0.33142 0.33222 0.33295 0.33411 0.33636 0.33957 0.34175 0.34261 0.34278 0.34295 0.34503 0.34951 0.35066 0.36328 0.37641 0.38935 0.39343 0.41794 0.43013 0.44034 0.45471 0.46482 0.47634 0.49365 0.53505 0.61197 1.14718 1.19734 RFO step: Lambda=-3.95109816D-07. 1 2 3 0.00146508 0.00000187 0.00000000 0.00000177 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 2.65068 2.79424 2.68433 2.79920 2.82316 2.79337 2.53685 2.27717 2.98151 2.97110 2.94887 2.97338 2.93559 2.91714 2.10167 2.92215 2.09449 2.08405 2.92016 2.09599 2.09491 2.89969 2.09086 2.09311 2.69561 2.72948 2.93380 2.08799 2.08213 2.91880 2.09333 2.09581 2.09286 2.09513 2.88436 2.09197 2.09947 2.67901 2.09121 2.08733 2.69420 2.64784 2.07175 2.66516 2.07011 2.09432 2.08230 2.08725 2.08511 2.08435 2.07802 2.09169 2.08091 2.09205 2.16060 1.99756 2.06950 2.06270 2.09539 1.90786 1.93997 1.88496 1.89877 1.91937 1.91296 1.96381 1.94491 1.88144 1.95865 1.86626 1.84094 1.99778 1.88675 1.89391 1.89420 1.92920 1.85636 1.97373 1.92218 1.89291 1.89541 1.92382 1.85197 1.89242 1.93875 1.91908 1.92104 1.92392 1.86888 2.12016 2.10672 2.05626 1.98980 1.90824 1.88068 1.91625 1.89019 1.87493 1.94343 1.90282 1.92608 1.92533 1.90946 1.85473 1.92434 1.92046 1.91686 1.93069 1.90884 1.86165 1.95787 1.93703 1.90158 1.89816 1.91484 1.85132 2.13620 2.10460 2.04221 1.97853 1.86097 1.87036 1.95337 1.91784 1.87795 2.01666 2.16352 2.10234 2.11110 2.07838 2.09367 2.10772 2.07909 2.09460 2.09377 2.11650 2.07188 1.95719 1.91579 1.89984 1.89832 1.89767 1.89397 1.93524 1.80681 1.93933 1.91878 1.92529 1.93553 1.93178 1.84025 1.93732 1.92799 1.91456 1.91088 3.13186 3.18778 2.90020 -0.28068 -1.01673 -3.07356 1.13114 1.98905 -1.21653 -1.11203 3.08599 1.01832 1.28899 -0.86821 -2.87518 -1.50110 2.62488 0.61792 -1.22149 2.94959 0.87893 1.56185 -0.55026 -2.62091 -0.87322 1.34434 -2.92670 -2.96943 -0.75187 1.26027 1.21474 -2.85088 -0.83874 0.89576 -1.21728 3.05945 3.01707 0.90403 -1.10243 -1.17086 2.99929 0.99284 0.13137 -2.99942 -1.97022 1.18218 2.21373 -0.91706 1.11979 -1.03231 -3.06493 -3.08273 1.04836 -0.98426 -0.99609 3.13500 1.10238 0.95036 -1.17378 3.08978 -1.25986 2.89919 0.87956 3.01280 0.88866 -1.13097 1.16452 -0.94853 -3.01410 -2.89830 1.27184 -0.79373 -0.87244 -2.98548 1.23213 -0.96032 -3.08858 1.16377 1.14860 -0.97966 -3.01049 -3.10505 1.04987 -0.98096 -0.97680 -3.11109 1.12785 1.16232 -0.97197 -3.01621 -3.09891 1.04998 -0.99426 -0.91149 -3.03882 1.21215 1.21245 -0.91487 -2.94710 -3.01305 1.14281 -0.88941 0.09259 -3.06954 -3.05950 0.06156 -0.14328 3.03611 3.00873 -0.09507 2.65026 -1.52720 0.55810 -1.48518 0.62054 2.70585 0.55714 2.66286 -1.53502 0.96339 3.09164 -1.14607 3.07855 -1.07637 0.96910 -1.17033 0.95793 3.00340 0.30898 -2.81277 2.45834 -0.66340 -1.80705 1.35439 0.00543 -3.12789 3.12756 -0.00576 0.03884 -3.03820 3.13932 0.06228 -0.04077 -3.13278 3.09248 0.00047 -3.07147 0.02181 0.00663 3.09991 -0.00009 -0.00003 0.00004 0.00000 0.00013 0.00013 0.00003 -0.00001 0.00001 0.00000 -0.00007 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00010 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00013 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00038 -0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 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0.00004 -0.00003 0.00005 -0.00005 0.00005 -0.00006 0.00005 -0.00005 0.00001 0.00004 -0.00018 -0.00011 -0.00008 0.00008 0.00009 0.00021 0.00035 -0.00040 0.00006 0.00003 -0.00007 0.00004 0.00005 -0.00008 0.00004 -0.00009 0.00017 -0.00008 -0.00031 -0.00014 0.00009 0.00007 0.00016 0.00015 -0.00025 0.00018 0.00001 0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00006 0.00016 -0.00017 0.00010 0.00033 -0.00031 -0.00016 -0.00005 -0.00124 -0.00124 -0.00139 -0.00234 -0.00227 -0.00263 -0.00281 -0.00292 -0.00053 -0.00043 -0.00059 -0.00131 -0.00122 -0.00137 0.00281 0.00302 0.00287 0.00364 0.00385 0.00370 -0.00001 0.00000 0.00000 0.00014 0.00015 0.00015 -0.00008 -0.00007 -0.00007 0.00007 0.00011 0.00002 -0.00001 0.00003 -0.00006 0.00000 0.00003 -0.00005 0.00035 -0.00006 0.00042 0.00001 0.00057 0.00016 0.00049 0.00047 0.00035 0.00050 0.00049 0.00037 0.00035 0.00034 0.00022 -0.00010 -0.00013 -0.00015 -0.00019 -0.00021 -0.00023 -0.00012 -0.00015 -0.00017 -0.00022 -0.00025 -0.00029 -0.00017 -0.00020 -0.00024 -0.00022 -0.00025 -0.00029 -0.00006 0.00003 -0.00001 -0.00009 -0.00001 -0.00004 0.00003 0.00011 0.00008 0.00007 0.00010 0.00007 0.00011 0.00013 0.00010 0.00010 0.00012 0.00010 -0.00018 -0.00026 -0.00031 -0.00008 -0.00015 -0.00020 -0.00008 -0.00016 -0.00021 -0.00083 -0.00077 -0.00043 -0.00037 0.00056 0.00047 0.00017 0.00008 0.00054 0.00033 0.00070 0.00046 0.00025 0.00063 0.00063 0.00042 0.00079 0.00002 0.00001 0.00002 -0.00006 -0.00008 -0.00006 -0.00003 -0.00004 -0.00003 0.00072 0.00066 0.00079 0.00074 0.00084 0.00079 0.00032 0.00034 0.00037 0.00039 0.00022 0.00016 0.00034 0.00028 0.00004 0.00005 0.00002 0.00003 -0.00040 -0.00040 -0.00034 -0.00033 2.65069 2.79425 2.68441 2.79923 2.82337 2.79363 2.53681 2.27717 2.98152 2.97114 2.94876 2.97326 2.93559 2.91716 2.10170 2.92214 2.09447 2.08407 2.92018 2.09597 2.09491 2.89968 2.09083 2.09312 2.69560 2.72928 2.93377 2.08793 2.08211 2.91882 2.09332 2.09579 2.09285 2.09512 2.88433 2.09196 2.09946 2.67898 2.09118 2.08732 2.69414 2.64784 2.07173 2.66511 2.07009 2.09426 2.08225 2.08725 2.08517 2.08434 2.07797 2.09167 2.08089 2.09205 2.15984 1.99735 2.06928 2.06302 2.09553 1.90787 1.93996 1.88507 1.89864 1.91925 1.91309 1.96383 1.94500 1.88141 1.95859 1.86626 1.84092 1.99773 1.88675 1.89386 1.89419 1.92922 1.85646 1.97372 1.92220 1.89292 1.89542 1.92379 1.85197 1.89246 1.93884 1.91899 1.92100 1.92389 1.86892 2.12029 2.10663 2.05622 1.98973 1.90817 1.88068 1.91635 1.89011 1.87506 1.94340 1.90278 1.92611 1.92529 1.90949 1.85476 1.92440 1.92044 1.91684 1.93065 1.90882 1.86169 1.95784 1.93708 1.90153 1.89820 1.91479 1.85136 2.13615 2.10461 2.04225 1.97835 1.86087 1.87028 1.95345 1.91793 1.87816 2.01701 2.16312 2.10240 2.11113 2.07831 2.09371 2.10777 2.07901 2.09464 2.09368 2.11667 2.07179 1.95688 1.91565 1.89994 1.89839 1.89782 1.89412 1.93499 1.80699 1.93934 1.91879 1.92531 1.93557 1.93174 1.84027 1.93726 1.92815 1.91439 1.91098 3.13219 3.18747 2.90004 -0.28073 -1.01797 -3.07480 1.12976 1.98671 -1.21880 -1.11466 3.08318 1.01540 1.28846 -0.86865 -2.87577 -1.50241 2.62366 0.61654 -1.21868 2.95261 0.88180 1.56549 -0.54640 -2.61721 -0.87323 1.34434 -2.92670 -2.96929 -0.75172 1.26042 1.21466 -2.85095 -0.83881 0.89583 -1.21717 3.05948 3.01706 0.90406 -1.10248 -1.17086 2.99933 0.99279 0.13172 -2.99948 -1.96980 1.18218 2.21430 -0.91690 1.12027 -1.03184 -3.06458 -3.08222 1.04885 -0.98389 -0.99574 3.13533 1.10259 0.95026 -1.17391 3.08963 -1.26004 2.89898 0.87933 3.01268 0.88851 -1.13114 1.16430 -0.94877 -3.01439 -2.89847 1.27164 -0.79397 -0.87266 -2.98573 1.23184 -0.96037 -3.08855 1.16376 1.14851 -0.97967 -3.01053 -3.10502 1.04999 -0.98088 -0.97672 -3.11099 1.12792 1.16243 -0.97184 -3.01611 -3.09881 1.05010 -0.99416 -0.91168 -3.03908 1.21183 1.21237 -0.91502 -2.94730 -3.01314 1.14265 -0.88962 0.09177 -3.07031 -3.05993 0.06118 -0.14272 3.03658 3.00890 -0.09499 2.65080 -1.52688 0.55880 -1.48472 0.62079 2.70647 0.55777 2.66328 -1.53423 0.96341 3.09165 -1.14604 3.07849 -1.07645 0.96904 -1.17036 0.95788 3.00337 0.30970 -2.81210 2.45913 -0.66267 -1.80621 1.35517 0.00576 -3.12755 3.12793 -0.00537 0.03907 -3.03804 3.13966 0.06256 -0.04073 -3.13274 3.09250 0.00050 -3.07187 0.02141 0.00629 3.09957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000036 0.008386 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.212214e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 19 20 21 21 21 22 22 22 24 24 24 17 22 19 24 16 21 23 23 6 7 10 11 8 9 25 12 26 27 13 28 29 14 30 31 15 17 16 32 33 13 34 35 36 37 15 38 39 18 40 41 19 20 42 20 43 44 45 46 47 48 49 50 51 52 1.4027 1.4786 1.4205 1.4813 1.4939 1.4782 1.3424 1.205 1.5777 1.5722 1.5605 1.5734 1.5534 1.5437 1.1122 1.5463 1.1084 1.1028 1.5453 1.1092 1.1086 1.5344 1.1064 1.1076 1.4265 1.4444 1.5525 1.1049 1.1018 1.5446 1.1077 1.1091 1.1075 1.1087 1.5263 1.107 1.111 1.4177 1.1066 1.1046 1.4257 1.4012 1.0963 1.4103 1.0955 1.1083 1.1019 1.1045 1.1034 1.103 1.0996 1.1069 1.1012 1.1071 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 17 19 16 16 21 6 6 6 7 7 10 5 5 5 8 8 9 5 5 5 12 12 26 6 6 6 13 13 28 6 6 6 14 14 30 5 5 15 5 5 5 16 16 32 7 7 7 13 13 34 8 8 8 12 12 36 9 9 9 15 15 38 10 10 14 3 3 3 11 11 40 1 1 10 15 15 20 2 2 17 18 18 19 3 3 3 44 44 45 1 1 1 47 47 48 2 2 2 50 50 51 1 2 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 22 24 21 23 23 7 10 11 10 11 11 8 9 25 9 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 17 17 16 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 15 38 39 38 39 39 14 18 18 11 40 41 40 41 41 10 19 19 20 42 42 17 20 20 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 123.7935 114.4515 118.5734 118.1837 120.0569 109.3121 111.1518 108.0002 108.7914 109.972 109.6046 112.5181 111.435 107.7984 112.2226 106.929 105.4782 114.4646 108.1026 108.5132 108.5296 110.5353 106.3617 113.0864 110.1326 108.4559 108.5991 110.2268 106.1099 108.4278 111.0821 109.955 110.0673 110.2327 107.079 121.4764 120.7061 117.8148 114.007 109.3342 107.7549 109.7932 108.3 107.4254 111.3502 109.0235 110.356 110.3131 109.4037 106.2683 110.2568 110.0344 109.8278 110.6204 109.3685 106.6644 112.1777 110.9836 108.9525 108.7564 109.7125 106.0728 122.3954 120.5846 117.0102 113.3616 106.6259 107.1639 111.92 109.884 107.5984 115.5463 123.9604 120.455 120.9572 119.0824 119.9587 120.7634 119.1231 120.0119 119.9644 121.2663 118.7098 112.1388 109.7668 108.853 108.7659 108.7283 108.5165 110.8809 103.5227 111.1153 109.9379 110.3112 110.8979 110.683 105.4386 111.0002 110.4656 109.6962 109.4852 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A102 3 23 4 1 -1 179.4422 -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 22 22 17 17 17 24 24 19 19 19 21 21 21 23 23 23 16 16 16 23 23 23 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 6 7 7 7 10 10 10 5 5 5 9 9 9 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 5 5 17 17 5 5 15 15 5 5 5 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 9 9 38 38 39 39 10 10 14 14 1 1 10 10 15 15 42 42 2 2 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 17 17 22 22 22 19 19 24 24 24 16 16 16 16 16 16 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 19 47 48 49 17 20 50 51 52 11 40 41 11 40 41 44 45 46 44 45 46 8 9 25 8 9 25 8 9 25 12 26 27 12 26 27 12 26 27 15 17 15 17 15 17 16 32 33 16 32 33 16 32 33 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 15 38 39 15 38 39 15 38 39 14 18 14 18 1 19 1 19 3 40 41 3 40 41 3 40 41 8 36 37 8 36 37 8 36 37 10 18 10 18 10 18 20 42 20 42 2 20 2 20 19 43 19 43 18 43 18 166.169 -16.0817 -58.2544 -176.1022 64.8097 113.9642 -69.7018 -63.7145 176.8143 58.3453 73.8536 -49.745 -164.7357 -86.0067 150.3946 35.404 -69.9862 168.9989 50.3591 89.4875 -31.5274 -150.1673 -50.0318 77.0253 -167.6877 -170.1358 -43.0788 72.2083 69.5995 -163.3434 -48.0564 51.3232 -69.7448 175.2938 172.8651 51.7971 -63.1643 -67.0851 171.8469 56.8855 7.5271 -171.8541 -112.8852 67.7336 126.8375 -52.5437 64.1591 -59.1471 -175.6075 -176.6273 60.0665 -56.3938 -57.0718 179.622 63.1616 54.4516 -67.2528 177.0313 -72.1845 166.1112 50.3953 172.6207 50.9164 -64.7995 66.7219 -54.3466 -172.6951 -166.0605 72.871 -45.4775 -49.987 -171.0556 70.5959 -55.0222 -176.9626 66.6793 65.8102 -56.1302 -172.4883 -177.9064 60.1532 -56.2049 -55.9662 -178.2524 64.6213 66.5963 -55.6899 -172.8162 -177.5544 60.1595 -56.9669 -52.2248 -174.1115 69.4508 69.4683 -52.4184 -168.8562 -172.6353 65.478 -50.9597 5.3053 -175.8716 -175.2963 3.5268 -8.2094 173.9561 172.3873 -5.4471 151.8487 -87.5024 31.9767 -85.0946 35.5544 155.0335 31.9215 152.5705 -87.9504 55.1979 177.1382 -65.6647 176.388 -61.6717 55.5253 -67.0551 54.8851 172.0822 17.7033 -161.1596 140.8526 -38.0102 -103.5365 77.6007 0.3113 -179.2149 179.196 -0.3303 2.2256 -174.076 179.8698 3.5682 -2.3361 -179.4953 177.1861 0.0268 -175.9821 1.2494 0.38 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 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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 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -3.0300 0.4392 0.6221 3.1243 -140.7688 -142.5632 -142.0725 -8.5801 0.1955 -5.9602 1.0327 -0.7617 -0.2710 -8.5801 0.1955 -5.9602 66.3077 41.9076 11.1536 -37.1284 -3.4867 19.9958 16.4084 0.4703 13.1417 -12.3953 -4795.2062 -3127.0806 -1440.7437 -237.8935 18.8000 -341.3307 95.1018 -39.3499 102.7327 -1449.6143 -1058.0133 -788.3729 7.2652 12.6948 -65.4220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:21,24,22,13,12,8,14,18,9,20,7,11,16,23,15,6,19,10,17,5,4,3,2,1/CRV:8.3,10.3,14.2,15.3,17.3,18.3,19.3,21.1/rA:52OONN1CCCCCC3CCCCC3CC3C3C3C3CCC2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s5;s7;s8s12;s9;s10s14;s3s11;s1s10;s15;s2s17;s18s19;s3;s1;s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3102585 0.2118153 0.1661183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 287 287 288 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 18207 LenP2D= 57105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.09D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 287 289 289 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1036.97181022729 -1037.02426306387 -0.052452836584 -1037.27577517323 -0.251512109352 -1036.33649055495 0.939284618273 -1037.30481921551 -0.968328660560 -1037.41033599680 -0.105516781288 -1037.41059573994 -0.000259743139 -1037.41082108995 -0.000225350005 -1037.41085674125 -0.000035651306 -1037.41100524835 -0.000148507102 -1037.41101125816 -0.000006009806 -1037.41100846235 0.000002795808 -1037.41101178770 -0.000003325345 -1037.41101189450 -0.000000106801 -1037.41101189932 -0.000000004821 -1037.41101189948 -0.000000000157 -1037.41101189951 -0.000000000034 -1037.41101189939 0.000000000116 -1037.41101190 18 1.033035544792e+03 -6.956617805723e+03 2.615674737869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19210453e+00 1.72799099e-01 2.44747956e-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 8 8 7 7 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 0.004570085 0.002217101 -0.004481903 0.006544719 -0.006717792 -0.006269649 0.015074682 -0.001417023 -0.023020303 0.082046336 -0.002097847 -0.025921656 0.002018495 0.002423982 -0.002415764 -0.001522018 -0.001201723 0.005973450 0.002714724 -0.002524913 -0.010926426 -0.003432273 0.005620626 0.003294439 -0.001500770 -0.002176744 0.001610616 -0.000297563 -0.000199695 0.002819882 -0.001686733 0.008324416 -0.012345469 -0.002932703 -0.001161763 -0.006497826 -0.006797598 -0.000904103 -0.002980918 -0.007151588 -0.007139955 0.006693653 0.000531296 -0.006130442 0.008157023 -0.001473642 -0.003487013 0.017034499 -0.006649018 -0.006897309 0.008293012 0.000341250 -0.002824458 0.003159916 -0.004898438 -0.004417733 -0.001172925 0.002938218 0.000177980 0.002635538 -0.002442955 0.008370612 0.009002220 -0.001617103 0.004420889 -0.011378184 -0.093028992 0.003744022 0.038895035 0.005140195 0.001547162 -0.010234629 0.000008134 -0.004856697 -0.002857131 -0.001813622 -0.000573269 0.000156533 -0.003055354 -0.001071915 0.004362635 -0.001706931 0.001028629 -0.001580395 0.000309588 -0.000656080 0.001977493 0.001631972 0.000016388 0.000634044 -0.001426727 0.000965389 0.001714601 -0.000936703 0.000072927 0.002630849 -0.002356707 -0.002087495 0.007488616 0.000272448 -0.000467195 -0.000853779 -0.000880616 0.001518920 0.000419127 -0.001561380 0.000504782 0.000085490 0.000928590 -0.001059268 -0.000246671 0.001993523 0.001545872 -0.000204938 -0.002574125 0.000407748 -0.000084145 0.003672332 0.001488695 -0.001807439 -0.003808801 0.005010130 -0.004300639 -0.001102870 -0.004145443 0.003989608 0.004226627 -0.001754633 -0.000150817 0.000380790 -0.003291899 -0.003818335 0.000719698 -0.001381572 0.000099600 -0.000278045 -0.001080815 0.000723683 0.003090132 0.004721713 -0.002464499 0.003379638 0.005348449 -0.006594048 0.001900148 0.001309275 -0.004027322 -0.000296060 0.006947415 0.003015161 0.007680752 0.005301125 0.003150758 0.005114964 -0.001309451 0.008618333 0.093028992 0.011628370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.42941225594 -1037.42951373479 -0.000101478849 -1037.42951443802 -0.000000703233 -1037.42951582824 -0.000001390219 -1037.42938672903 0.000129099209 -1037.42938607411 0.000000654918 -1037.42938546472 0.000000609393 -1037.42939168048 -0.000006215759 -1037.42939252986 -0.000000849381 -1037.42939253609 -0.000000006230 -1037.42939253645 -0.000000000362 -1037.42939253643 0.000000000026 -1037.42939253643 -0.000000000001 -1037.42939254 13 1.032066144051e+03 -6.893921972740e+03 2.585012434156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778438 -18.765698 -14.050882 -13.994741 -9.959276 -9.957015 -9.945698 -9.944222 -9.939898 -9.927066 -9.926956 -9.914679 -9.905490 -9.903141 -9.895954 -9.895451 -9.892906 -9.889263 -9.887979 -9.886831 -9.886396 -9.885222 -9.883411 -9.876103 -0.954862 -0.933451 -0.892806 -0.809305 -0.782355 -0.752014 -0.713506 -0.705717 -0.680369 -0.672577 -0.659262 -0.645785 -0.641032 -0.621715 -0.602475 -0.579940 -0.555565 -0.545796 -0.534223 -0.514308 -0.504117 -0.491635 -0.458056 -0.454092 -0.446667 -0.441570 -0.433906 -0.418144 -0.414323 -0.406020 -0.400272 -0.395357 -0.389638 -0.383189 -0.377846 -0.375595 -0.374401 -0.368973 -0.365973 -0.357056 -0.347928 -0.343994 -0.341348 -0.331259 -0.328826 -0.322658 -0.316976 -0.311007 -0.301901 -0.300051 -0.296144 -0.294293 -0.286731 -0.283428 -0.280090 -0.275193 -0.271953 -0.257631 -0.252058 -0.247062 -0.239863 -0.215593 -0.197586 -0.191052 -0.174953 -0.027617 -0.019264 -0.014824 0.030740 0.036514 0.043750 0.065295 0.074176 0.082612 0.087681 0.090713 0.096627 0.103081 0.104009 0.107895 0.114811 0.119523 0.120586 0.123012 0.128867 0.134938 0.139319 0.146272 0.153326 0.155507 0.157772 0.161213 0.162656 0.168065 0.169932 0.172657 0.177308 0.179742 0.183110 0.188062 0.189887 0.192572 0.196632 0.198194 0.199975 0.201604 0.208118 0.213744 0.217660 0.219152 0.225177 0.227315 0.233299 0.239596 0.246811 0.248222 0.251944 0.252740 0.266565 0.268686 0.276005 0.282745 0.288984 0.292872 0.295227 0.300322 0.304192 0.312626 0.318151 0.321485 0.326893 0.328293 0.334390 0.337781 0.342569 0.350293 0.355217 0.361577 0.367759 0.374497 0.380876 0.387894 0.395477 0.398058 0.404508 0.413637 0.419301 0.421122 0.425763 0.430259 0.437198 0.443063 0.447858 0.456385 0.458583 0.468536 0.473079 0.489733 0.494209 0.503097 0.507331 0.511850 0.516489 0.524904 0.548139 0.550586 0.558478 0.560308 0.585324 0.601566 0.605487 0.611462 0.618582 0.624916 0.635165 0.648960 0.651142 0.673286 0.688786 0.700694 0.723383 0.736956 0.755450 0.765788 0.768250 0.806515 0.821776 0.828399 0.840687 0.842389 0.859149 0.864380 0.870059 0.897150 0.904997 0.912573 0.923839 0.930225 0.938039 0.942776 0.956560 0.968702 0.977655 0.989491 0.997777 1.007026 1.015119 1.037145 1.049893 1.055282 1.074509 1.080623 1.084097 1.094215 1.108298 1.114962 1.119046 1.128174 1.137446 1.143471 1.158438 1.164888 1.182168 1.183103 1.186638 1.202617 1.214583 1.225751 1.241597 1.247719 1.268348 1.276701 1.291485 1.304828 1.306912 1.330226 1.352181 1.368256 1.389169 1.410928 1.446285 1.454355 1.489084 1.512992 1.531180 1.557400 1.767142 1.825440 22.343763 22.447533 22.531514 22.534177 22.547649 22.560706 22.574710 22.590078 22.607445 22.634720 22.651665 22.658396 22.686247 22.694952 22.713953 22.722210 22.729118 22.758214 22.785915 22.827769 31.464400 31.529055 41.574301 41.590307 29.116400 29.117556 22.048166 22.048358 15.950835 15.955226 15.955250 15.957969 15.958235 15.958046 15.958078 15.959274 15.954005 15.954278 15.957520 15.953562 15.956328 15.953791 15.957420 15.955717 15.956590 15.958218 15.957969 15.956600 2.471951 2.595535 1.932354 2.206662 1.407202 1.424872 1.436501 1.419889 1.563950 1.554654 1.552018 1.555632 1.550498 1.623815 1.588971 1.510650 1.458623 1.469165 1.355666 1.447636 1.438203 1.438201 1.382526 1.425548 1.275402 1.319212 1.269987 1.131033 1.303261 1.110411 1.134455 1.184320 1.058109 1.201042 1.257208 1.151877 1.180557 1.192596 1.171424 1.185926 1.230413 1.214107 1.238343 1.280491 1.204120 1.230813 1.322550 1.254547 1.367796 1.303616 1.315422 1.793311 1.358461 1.483600 1.452176 1.804903 1.644255 1.446419 1.375778 1.452081 1.630826 1.934488 1.784932 1.693590 1.823101 1.517164 1.636492 1.828325 1.806692 1.951061 1.715155 1.812813 1.263250 1.195115 1.155506 1.239841 1.197411 1.438941 1.385673 1.383921 1.248713 1.129200 1.291556 1.196781 1.188486 1.209550 1.226620 1.229187 1.274043 1.223358 1.453598 1.367446 1.235931 1.287236 1.276459 1.311314 1.168679 1.448542 1.455149 1.303004 1.333579 1.303369 1.265417 1.289252 1.444679 1.371745 1.496202 1.432774 1.270702 1.354166 1.272530 1.627709 1.394725 1.406631 1.699771 1.392311 1.441851 1.513792 1.624690 1.736186 1.524571 1.647545 1.566760 1.591913 1.535028 1.652052 1.642712 1.698032 1.741864 1.487948 1.777410 1.704615 1.744124 1.912528 2.043395 1.758415 1.845065 1.788707 2.043270 2.135444 1.765109 1.961713 1.737303 2.026795 1.853666 1.927612 1.996239 2.041034 2.064892 1.981831 2.157546 1.851855 2.185913 1.986840 2.195495 2.123536 2.262440 2.017932 2.180625 1.903947 1.799403 2.054680 2.109303 2.252453 2.068460 2.000255 1.954477 2.058592 2.429712 2.119717 2.096417 2.270416 1.992596 2.427948 2.519911 2.285558 2.269175 2.115488 2.026492 2.357942 2.368428 2.049078 2.310254 2.342440 1.946336 2.384882 2.458465 2.438943 2.666161 2.853359 2.826297 2.834212 2.792030 2.548692 2.871464 3.200080 2.983061 2.817256 2.640029 3.069113 2.885071 2.943417 2.937707 2.944479 2.841178 2.966593 3.003742 3.062246 2.657601 2.941232 2.962542 2.675911 2.636567 2.781553 2.713224 2.696587 2.686544 2.741717 2.661426 2.795847 2.775738 2.762745 2.804020 2.740938 2.816575 2.919484 2.724760 2.653801 2.952975 2.929298 2.754718 2.949693 2.958086 2.868818 2.948986 3.007566 2.919501 3.371528 3.612479 3.274650 3.041504 2.926513 3.461610 3.199876 3.136328 3.296867 5.410343 5.475021 57.410065 57.402845 57.412147 57.398222 57.397350 57.393338 57.412314 57.408947 57.407151 57.411959 57.407335 57.402477 57.372714 57.384701 57.395587 57.394060 57.386337 57.404856 57.401718 57.392186 80.069516 80.061209 105.841557 105.839956 1.032066144051D+03 PT21911.800S 2018-04-10T08:03:48.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13225 0.85939 0.93654 0.90828 1.15960 1.21328 1.08834 0.34541 0.39216 0.27668 1.13227 0.85945 0.93552 0.91395 1.04805 1.22743 1.17918 0.22805 0.38501 0.40452 1.15936 0.83091 0.83848 0.71213 0.89822 0.96231 1.16657 0.03758 0.10811 0.36764 1.16028 0.82973 0.93697 0.73064 1.03842 0.81406 0.91505 0.16517 0.21914 0.24856 1.17432 0.81372 0.71425 0.62168 0.85800 0.85375 0.87692 -0.06831 -0.07621 -0.10160 1.17430 0.81399 0.71512 0.62261 0.86465 0.87422 0.88552 0.00516 0.01716 0.10944 1.17426 0.81408 0.71717 0.67866 0.89287 0.90771 0.87062 0.11637 0.22912 0.13928 1.17427 0.81415 0.72048 0.65776 0.87744 0.90615 0.88413 0.13079 0.21158 0.11137 1.17425 0.81413 0.71848 0.65603 0.88658 0.88071 0.90730 0.15468 0.11763 0.21789 1.17429 0.81362 0.74028 0.48213 0.89443 0.85237 0.87011 -0.07085 0.14273 0.05623 1.17423 0.81405 0.71558 0.69738 0.93391 0.86290 0.88253 0.22469 0.11001 0.13571 1.17427 0.81421 0.72171 0.62823 0.86559 0.90786 0.89463 0.05995 0.19701 0.15699 1.17427 0.81425 0.72257 0.62039 0.89781 0.90581 0.86372 0.14899 0.20046 0.06192 1.17422 0.81412 0.72078 0.65851 0.87541 0.91424 0.89951 0.11989 0.23920 0.18055 1.17433 0.81375 0.75156 0.41671 0.92052 0.83842 0.84994 -0.12664 0.00257 -0.01619 1.17435 0.81410 0.72882 0.67978 0.91675 0.78487 0.91752 0.22472 0.09433 0.12962 1.17434 0.81365 0.76420 0.35906 0.96351 0.80814 0.79840 0.04527 0.12826 0.05353 1.17430 0.81399 0.74556 0.55158 0.92033 0.85498 0.87289 0.04072 0.23425 0.22249 1.17431 0.81385 0.75918 0.33009 0.81560 0.89033 0.87407 -0.07009 0.12781 0.08196 1.17432 0.81397 0.74884 0.54564 0.94727 0.83154 0.86514 0.15914 0.15459 0.14695 1.17427 0.81435 0.73518 0.70304 0.89281 0.85864 0.93177 0.16703 0.14347 0.19377 1.17434 0.81417 0.75137 0.69534 0.82379 0.95320 0.86705 0.10768 0.18187 0.15293 1.17448 0.81400 0.77889 0.25331 0.92071 0.82073 0.82849 0.12201 0.20966 0.18899 1.17435 0.81419 0.74850 0.69648 0.85952 0.87327 0.91284 0.15075 0.15107 0.16906 0.51898 0.26044 0.51559 0.27124 0.50923 0.22793 0.51754 0.28225 0.51560 0.28564 0.51527 0.25877 0.51606 0.28010 0.51869 0.25707 0.50330 0.21036 0.51538 0.28450 0.51704 0.28306 0.51643 0.28401 0.51624 0.27420 0.51317 0.26294 0.51244 0.26503 0.51314 0.25904 0.50775 0.22340 0.52085 0.24052 0.51655 0.24174 0.51449 0.24567 0.51018 0.24693 0.51182 0.25265 0.51536 0.22634 0.51965 0.27533 0.51221 0.23568 0.51362 0.22089 0.51704 0.25497 0.52033 0.26143 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 O O N N 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 -0.311938 -0.313438 -0.081316 -0.058007 0.333458 -0.082167 -0.540138 -0.488124 -0.527679 0.044650 -0.551011 -0.420439 -0.410189 -0.596447 0.375049 -0.464866 0.091653 -0.431095 0.202885 -0.387403 -0.614331 -0.521742 -0.111267 -0.550022 0.220575 0.213177 0.262846 0.200208 0.198763 0.225961 0.203848 0.224239 0.286343 0.200121 0.199901 0.199553 0.209562 0.223889 0.222526 0.227815 0.268851 0.238628 0.241709 0.239843 0.242890 0.235528 0.258300 0.205014 0.252106 0.265490 0.227989 0.218247 0.00000 -9.95702 -9.94570 -9.94422 -9.93990 -9.92707 -9.92696 -9.91468 -9.90549 -9.90314 -9.89595 -9.89545 -9.89291 -9.88926 -9.88798 -9.88683 -9.88640 -9.88522 -9.88341 -9.87610 -0.95486 -0.93345 -0.89281 -0.80930 -0.78236 -0.75201 -0.71351 -0.70572 -0.68037 -0.67258 -0.65926 -0.64578 -0.64103 -0.62172 -0.60247 -0.57994 -0.55556 -0.54580 -0.53422 -0.51431 -0.50412 -0.49164 -0.45806 -0.45409 -0.44667 -0.44157 -0.43391 -0.41814 -0.41432 -0.40602 -0.40027 -0.39536 -0.38964 -0.38319 -0.37785 -0.37559 -0.37440 -0.36897 -0.36597 -0.35706 -0.34793 -0.34399 -0.34135 -0.33126 -0.32883 -0.32266 -0.31698 -0.31101 -0.30190 -0.30005 -0.29614 -0.29429 -0.28673 -0.28343 -0.28009 -0.27519 -0.27195 -0.25763 -0.25206 -0.24706 -0.23986 -0.21559 -0.19759 -0.19105 -0.17495 -0.02762 -0.01926 -0.01482 0.03074 0.03651 0.04375 0.06530 0.07418 0.08261 0.08768 0.09071 0.09663 0.10308 0.10401 0.10790 0.11481 0.11952 0.12059 0.12301 0.12887 0.13494 0.13932 0.14627 0.15333 0.15551 0.15777 0.16121 0.16266 0.16807 0.16993 0.17266 0.17731 0.17974 0.18311 0.18806 0.18989 0.19257 0.19663 0.19819 0.19998 0.20160 0.20812 0.21374 0.21766 0.21915 0.22518 0.22732 0.23330 0.23960 0.24681 0.24822 0.25194 0.25274 0.26656 0.26869 0.27601 0.28274 0.28898 0.29287 0.29523 0.30032 0.30419 0.31263 0.31815 0.32149 0.32689 0.32829 0.33439 0.33778 0.34257 0.35029 0.35522 0.36158 0.36776 0.37450 0.38088 0.38789 0.39548 0.39806 0.40451 0.41364 0.41930 0.42112 0.42576 0.43026 0.43720 0.44306 0.44786 0.45638 0.45858 0.46854 0.47308 0.48973 0.49421 0.50310 0.50733 0.51185 0.51649 0.52490 0.54814 0.55059 0.55848 0.56031 0.58532 0.60157 0.60549 0.61146 0.61858 0.62492 0.63516 0.64896 0.65114 0.67329 0.68879 0.70069 0.72338 0.73696 0.75545 0.76579 0.76825 0.80652 0.82178 0.82840 0.84069 0.84239 0.85915 0.86438 0.87006 0.89715 0.90500 0.91257 0.92384 0.93022 0.93804 0.94278 0.95656 0.96870 0.97765 0.98949 0.99778 1.00703 1.01512 1.03714 1.04989 1.05528 1.07451 1.08062 1.08410 1.09421 1.10830 1.11496 1.11905 1.12817 1.13745 1.14347 1.15844 1.16489 1.18217 1.18310 1.18664 1.20262 1.21458 1.22575 1.24160 1.24772 1.26835 1.27670 1.29149 1.30483 1.30691 1.33023 1.35218 1.36826 1.38917 1.41093 1.44629 1.45436 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0.84530 0.87365 0.05127 0.23617 0.21912 1.17437 0.81389 0.75919 0.35962 0.80416 0.87562 0.87095 -0.07220 0.13579 0.07731 1.17435 0.81400 0.74884 0.55302 0.94203 0.82286 0.86396 0.15414 0.16648 0.13615 1.17428 0.81439 0.73632 0.69970 0.90415 0.82748 0.94875 0.16579 0.12042 0.20314 1.17437 0.81424 0.74917 0.69830 0.83579 0.89908 0.88981 0.12197 0.16718 0.16477 1.17447 0.81420 0.78146 0.23299 0.92007 0.81983 0.81732 0.12532 0.22404 0.19458 1.17438 0.81424 0.74503 0.71142 0.85288 0.87247 0.89837 0.15432 0.15929 0.16625 0.52206 0.26226 0.51478 0.27820 0.51173 0.22751 0.51674 0.28508 0.51468 0.29064 0.51523 0.25751 0.51470 0.28620 0.51827 0.26431 0.50829 0.21846 0.51462 0.28567 0.51585 0.28773 0.51545 0.28603 0.51535 0.27818 0.51418 0.25970 0.51231 0.27021 0.51531 0.26107 0.51173 0.22018 0.51697 0.24987 0.51339 0.24958 0.51155 0.25088 0.51018 0.24776 0.51138 0.25700 0.51064 0.23333 0.51505 0.27731 0.51079 0.23726 0.50812 0.21638 0.51432 0.25976 0.51420 0.27130 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 O O N N 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 -0.324502 -0.316204 -0.087204 -0.104800 0.300034 -0.067245 -0.522170 -0.484439 -0.520459 0.060175 -0.522066 -0.414527 -0.403438 -0.591917 0.372761 -0.430014 0.085415 -0.435659 0.201303 -0.375805 -0.594427 -0.514670 -0.104260 -0.548642 0.215680 0.207019 0.260751 0.198175 0.194683 0.227264 0.199105 0.217423 0.273243 0.199710 0.196421 0.198518 0.206471 0.226125 0.217476 0.223628 0.268093 0.233166 0.237023 0.237569 0.242059 0.231618 0.256030 0.207636 0.251949 0.275506 0.225921 0.214496 0.00000 -1.36574040e+00 5.17476567e-01 3.59677213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4714 1.3153 0.9142 3.8231 -141.9779 -139.7040 -141.6522 -8.3822 -1.0176 -6.5945 -0.8665 1.4074 -0.5408 -8.3822 -1.0176 -6.5945 62.1829 65.5207 15.9081 -39.2034 -2.2289 16.9758 14.3504 8.1332 16.9021 -19.5547 -4974.8114 -3106.7371 -1494.2791 -282.4592 -10.0696 -376.6128 95.5475 -67.8679 85.5048 -1504.3680 -1099.7142 -787.5056 -15.9396 -9.7073 -76.8488 0 -1037.4293925 7.476E-9 2.994E-5 -0.6442522,1.0463574,-0.4021052,-6.2319569,-0.7565782,-4.9028631 C01 [X(C20H28N2O2)] -1.3657404 0.5174766 0.3596772 @ -0.000037797 0.000003039 -0.000016028 -0.000008512 0.000028345 -0.000100503 0.000137665 -0.000024367 -0.000003879 -0.000008374 0.000008844 0.000003990 0.000021771 0.000010532 0.000013479 -0.000000455 -0.000013176 -0.000003788 0.000006039 -0.000005607 -0.000011021 -0.000003176 0.000011613 0.000021111 -0.000009819 -0.000009532 -0.000010482 0.000016933 0.000018602 -0.000002378 -0.000004504 0.000037381 -0.000037705 -0.000005073 0.000017783 -0.000003537 -0.000018349 -0.000005149 0.000008570 0.000003147 -0.000017942 0.000014212 0.000021666 -0.000010268 0.000000925 -0.000100282 -0.000154238 0.000052385 -0.000044080 -0.000001878 0.000036603 -0.000007527 0.000001874 -0.000016587 -0.000034849 0.000006220 -0.000010777 0.000009922 -0.000008057 -0.000009073 -0.000118912 0.000158658 -0.000025835 0.000024271 -0.000033714 0.000037094 0.000044694 0.000002985 0.000006888 -0.000002209 0.000043579 -0.000023660 0.000004090 -0.000003833 0.000009250 -0.000009213 0.000008053 0.000004827 0.000001270 0.000014303 0.000002021 -0.000002701 -0.000006232 0.000009385 0.000004455 -0.000002456 0.000009654 0.000006575 0.000002543 0.000012431 0.000002271 0.000000012 0.000005624 0.000009824 -0.000021256 0.000015161 0.000010933 -0.000007408 0.000008224 -0.000004137 0.000004421 0.000009553 -0.000008230 0.000001364 0.000009991 0.000000585 0.000006863 0.000012119 0.000001615 0.000007426 0.000007618 0.000011506 -0.000003296 -0.000004994 0.000004872 -0.000004138 -0.000010695 0.000024003 0.000022000 -0.000008229 0.000015710 0.000011025 -0.000010829 -0.000001866 -0.000006944 -0.000014065 0.000003016 -0.000003177 -0.000028718 0.000016463 -0.000023101 0.000026186 0.000013972 -0.000023260 0.000008859 0.000021430 -0.000014330 0.000016645 -0.000005271 0.000004438 0.000026145 0.000004706 0.000000614 -0.000007475 0.000001004 -0.000004466 0.000008673 -0.000005584 -0.000014074 -0.000015167 -0.000000378 -0.000011071 -0.000011633 -0.000003108 0.000000451 -0.000010564 300.2261999999998 AuxInfo=1/0/N:21,24,22,13,12,8,14,18,9,20,7,11,16,23,15,6,19,10,17,5,4,3,2,1/CRV:8.3,10.3,14.2,15.3,17.3,18.3,19.3,21.1/rA:52OONN1CCCCCC3CCCCC3CC3C3C3C3CCC2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s5;s7;s8s12;s9;s10s14;s3s11;s1s10;s15;s2s17;s18s19;s3;s1;s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000292219 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:21,24,22,13,12,8,14,18,9,20,7,11,16,23,15,6,19,10,17,5,4,3,2,1/CRV:8.3,10.3,14.2,15.3,17.3,18.3,19.3,21.1/rA:52OONN1CCCCCC3CCCCC3CC3C3C3C3CCC2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s5;s7;s8s12;s9;s10s14;s3s11;s1s10;s15;s2s17;s18s19;s3;s1;s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10512.inp" -scrdir="/scratch/" chk=000292219-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 000292219 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 16 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000342 0.000078 0.073619 0.024051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.533093e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.4139234611 296 688 296 89 89 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 52 52 52 1.00e+00 60 F C20H28N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:21,24,22,13,12,8,14,18,9,20,7,11,16,23,15,6,19,10,17,5,4,3,2,1/CRV:8.3,10.3,14.2,15.3,17.3,18.3,19.3,21.1/rA:52OONN1CCCCCC3CCCCC3CC3C3C3C3CCC2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s5;s5;s7;s8s12;s9;s10s14;s3s11;s1s10;s15;s2s17;s18s19;s3;s1;s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s18;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3102585 0.2118153 0.1661183 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= 20100 NPrTT= 101164 LenC2= 18207 LenP2D= 57105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.09D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 287 288 289 289 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1037.00810495291 -1037.03590017647 -0.027795223564 -1037.26584465533 -0.229944478860 -1036.48822192588 0.777622729454 -1037.35701941799 -0.868797492112 -1037.42774748491 -0.070728066923 -1037.42931625200 -0.001568767087 -1037.42956890855 -0.000252656549 -1037.42963334427 -0.000064435728 -1037.42964078076 -0.000007436490 -1037.42942097758 0.000219803180 -1037.42942753290 -0.000006555316 -1037.42942574351 0.000001789395 -1037.42942766208 -0.000001918578 -1037.42942773166 -0.000000069573 -1037.42942773471 -0.000000003057 -1037.42942773488 -0.000000000167 -1037.42942773496 -0.000000000080 -1037.42942773488 0.000000000077 -1037.42942773 19 1.032065914174e+03 -6.893921429486e+03 2.585012164117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523276 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= 810000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.00D+02 6.80D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.53D+02 3.59D+00. 156 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.41D+00 9.78D-02. 156 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 3.81D-04 1.17D-03. 82 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.01D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.52D-12 7.93D-08. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.24D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 713 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.922 9.819 213.061 -9.859 25.181 188.562 480.315 28.973 363.034 -39.363 65.340 348.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11651.800S 2018-04-10T08:52:44.000+02:00 -18.77848 -18.76570 -14.05088 -13.99474 -9.95928 -9.95701 -9.94570 -9.94422 -9.93990 -9.92707 -9.92696 -9.91468 -9.90548 -9.90314 -9.89596 -9.89546 -9.89290 -9.88927 -9.88799 -9.88683 -9.88639 -9.88522 -9.88341 -9.87611 -0.95488 -0.93346 -0.89280 -0.80930 -0.78235 -0.75202 -0.71350 -0.70572 -0.68037 -0.67258 -0.65926 -0.64578 -0.64103 -0.62172 -0.60248 -0.57994 -0.55556 -0.54580 -0.53422 -0.51431 -0.50412 -0.49163 -0.45806 -0.45410 -0.44667 -0.44157 -0.43391 -0.41815 -0.41432 -0.40602 -0.40027 -0.39536 -0.38964 -0.38319 -0.37786 -0.37560 -0.37440 -0.36897 -0.36597 -0.35706 -0.34793 -0.34399 -0.34135 -0.33126 -0.32883 -0.32266 -0.31698 -0.31101 -0.30190 -0.30005 -0.29614 -0.29429 -0.28673 -0.28343 -0.28009 -0.27520 -0.27196 -0.25764 -0.25206 -0.24706 -0.23987 -0.21560 -0.19759 -0.19105 -0.17495 -0.02760 -0.01927 -0.01483 0.03074 0.03648 0.04373 0.06529 0.07418 0.08261 0.08768 0.09071 0.09663 0.10308 0.10399 0.10789 0.11481 0.11952 0.12058 0.12301 0.12887 0.13492 0.13932 0.14627 0.15332 0.15549 0.15776 0.16121 0.16265 0.16806 0.16991 0.17266 0.17729 0.17974 0.18311 0.18806 0.18988 0.19256 0.19663 0.19818 0.19997 0.20160 0.20811 0.21375 0.21766 0.21915 0.22518 0.22731 0.23331 0.23959 0.24680 0.24821 0.25195 0.25274 0.26655 0.26868 0.27598 0.28274 0.28897 0.29287 0.29520 0.30031 0.30419 0.31262 0.31815 0.32147 0.32688 0.32831 0.33439 0.33777 0.34257 0.35028 0.35521 0.36159 0.36775 0.37449 0.38088 0.38789 0.39543 0.39807 0.40450 0.41367 0.41933 0.42109 0.42576 0.43023 0.43720 0.44306 0.44785 0.45637 0.45855 0.46854 0.47306 0.48967 0.49420 0.50308 0.50731 0.51179 0.51648 0.52489 0.54814 0.55058 0.55843 0.56032 0.58532 0.60150 0.60550 0.61144 0.61854 0.62489 0.63515 0.64895 0.65114 0.67328 0.68879 0.70067 0.72335 0.73689 0.75544 0.76571 0.76825 0.80649 0.82175 0.82840 0.84068 0.84238 0.85911 0.86438 0.87005 0.89713 0.90500 0.91257 0.92384 0.93022 0.93805 0.94278 0.95657 0.96867 0.97767 0.98950 0.99780 1.00703 1.01511 1.03714 1.04988 1.05529 1.07452 1.08062 1.08410 1.09422 1.10830 1.11494 1.11903 1.12817 1.13744 1.14347 1.15843 1.16489 1.18217 1.18311 1.18663 1.20261 1.21457 1.22574 1.24160 1.24773 1.26833 1.27670 1.29148 1.30483 1.30690 1.33022 1.35216 1.36825 1.38918 1.41092 1.44628 1.45435 1.48909 1.51300 1.53118 1.55739 1.76710 1.82536 22.34376 22.44753 22.53151 22.53418 22.54764 22.56070 22.57471 22.59008 22.60744 22.63472 22.65167 22.65840 22.68624 22.69495 22.71395 22.72221 22.72912 22.75821 22.78592 22.82777 31.46441 31.52906 41.57429 41.59027 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 O O N N 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 -0.324421 -0.316170 -0.087034 -0.104770 0.299959 -0.067675 -0.522198 -0.484410 -0.520299 0.060465 -0.522085 -0.414631 -0.403304 -0.591857 0.372773 -0.430128 0.085419 -0.435647 0.200991 -0.375707 -0.594477 -0.514800 -0.104369 -0.548681 0.215771 0.207046 0.260728 0.198209 0.194693 0.227242 0.199091 0.217444 0.273312 0.199720 0.196436 0.198506 0.206439 0.226125 0.217461 0.223639 0.268116 0.233170 0.236992 0.237562 0.242058 0.231611 0.256083 0.207675 0.251967 0.275496 0.225945 0.214517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.324421 -0.316170 -0.087034 -0.104770 0.299959 0.148096 -0.054423 -0.091508 -0.093966 0.060465 -0.031329 -0.018475 0.001642 -0.148271 0.372773 0.061628 0.085419 -0.202477 0.200991 -0.138715 0.116754 0.200926 -0.104369 0.167278 0.00000 1.22345088e+00 7.46536764e-01 -4.55740641e-01 2.77922427e+02 9.81928590e+00 2.13060844e+02 -9.85854887e+00 2.51812332e+01 1.88561867e+02 -11.7056 -8.8290 -7.4305 -0.0004 -0.0004 0.0005 27.5950 44.2313 47.9426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3819 44.2159 47.9093 63.4539 71.7694 87.0321 89.9874 114.5862 121.1371 129.6301 143.4252 145.4120 160.9052 166.4924 197.1844 208.1037 229.7180 243.0754 254.4482 276.1317 291.3515 302.7271 320.9224 329.8739 340.5272 357.1739 367.5878 382.2132 393.0356 411.8344 434.7856 469.0409 481.7692 487.6505 497.0717 544.3768 565.8504 574.7154 611.1684 621.8227 638.2037 659.7902 710.2462 716.6555 750.5815 762.7818 790.3394 797.5264 812.1492 828.4803 858.0986 868.7133 874.4036 884.3140 924.3494 931.6220 946.7258 973.6881 979.7747 992.5428 1001.3298 1018.4464 1044.1044 1048.3686 1057.3857 1065.0469 1080.8614 1089.1482 1110.6470 1116.6022 1118.7795 1119.8359 1128.9222 1140.2019 1148.8671 1153.3641 1161.6880 1171.2618 1180.8617 1188.6525 1195.1568 1215.2718 1222.0801 1237.9964 1247.7942 1259.7230 1261.5528 1287.7591 1293.9326 1300.0468 1317.5452 1328.6568 1334.8439 1337.0054 1343.2385 1346.8531 1350.7665 1359.5355 1361.2813 1367.6084 1386.9294 1434.1134 1435.6524 1444.9375 1453.0738 1455.5238 1457.6274 1462.8742 1465.7549 1466.2627 1468.0592 1472.7639 1473.2963 1476.0631 1478.9060 1485.4836 1488.2085 1490.2677 1491.1725 1570.5455 1595.5293 2171.1695 2936.0424 2948.7944 2958.8558 2963.9187 2966.6615 2968.5931 2973.2761 2982.7507 2986.0930 2991.8320 2993.4437 3010.7071 3014.6247 3016.6374 3023.1566 3036.8413 3045.7151 3053.7285 3053.8203 3058.7742 3072.4604 3085.3208 3100.0028 3106.4015 3112.9583 3121.2278 3128.4458 3151.9459 4.9247 4.0929 4.4885 4.8117 4.1128 3.7822 3.3894 2.9544 3.1509 1.1540 2.6629 3.1834 2.1003 1.3953 3.7610 3.0976 2.7862 2.4784 1.5040 4.3222 2.2968 2.6684 3.4294 2.9027 2.8453 2.6425 3.3896 3.4189 2.4215 3.2542 3.4772 3.3661 2.7231 4.6118 6.6748 2.7655 3.3295 3.9299 5.3015 4.6256 2.9934 3.1556 4.0022 4.0426 3.5697 3.7330 1.6800 1.7975 1.6095 2.3484 2.6188 2.2680 2.7553 1.8200 2.7588 1.4379 2.2986 3.1017 2.9728 2.1093 1.9868 2.7251 2.2039 2.0600 2.3178 2.2477 2.2431 1.7260 1.3311 1.2354 1.4845 1.8841 1.4666 1.7581 1.3909 1.4849 1.7183 1.5315 1.8515 1.7357 3.0818 1.5491 1.8615 1.7539 2.7196 1.3180 1.3431 1.2917 1.3583 1.3036 1.5693 1.5516 1.4045 1.5057 1.6303 3.7552 1.6182 1.4194 1.8023 1.4572 2.7796 1.2413 1.1455 1.2299 1.3053 1.0563 1.1222 1.1115 1.0937 1.1088 1.0790 1.0853 1.4059 1.1376 1.0538 1.0849 1.1014 1.0554 1.0651 7.0435 6.9919 12.3718 1.0794 1.0655 1.0311 1.0391 1.0614 1.0616 1.0667 1.0659 1.0632 1.0616 1.0295 1.0743 1.0871 1.0935 1.0963 1.1016 1.1007 1.1028 1.0982 1.0996 1.0945 1.1005 1.1048 1.1008 1.1012 1.0876 1.1045 1.0964 0.0022 0.0047 0.0061 0.0114 0.0125 0.0169 0.0162 0.0229 0.0272 0.0114 0.0323 0.0397 0.0320 0.0228 0.0862 0.0790 0.0866 0.0863 0.0574 0.1942 0.1149 0.1441 0.2081 0.1861 0.1944 0.1986 0.2698 0.2943 0.2204 0.3252 0.3873 0.4363 0.3724 0.6462 0.9717 0.4829 0.6281 0.7648 1.1667 1.0538 0.7183 0.8094 1.1895 1.2233 1.1849 1.2797 0.6183 0.6736 0.6255 0.9497 1.1361 1.0084 1.2412 0.8386 1.3888 0.7353 1.2138 1.7326 1.6814 1.2243 1.1737 1.6654 1.4156 1.3340 1.5268 1.5022 1.5439 1.2064 0.9674 0.9075 1.0947 1.3921 1.1013 1.3467 1.0816 1.1638 1.3662 1.2379 1.5212 1.4448 2.5936 1.3479 1.6380 1.5838 2.4948 1.2323 1.2594 1.2620 1.3399 1.2981 1.6050 1.6138 1.4744 1.5858 1.7331 4.0135 1.7396 1.5458 1.9677 1.6058 3.1502 1.5041 1.3910 1.5129 1.6238 1.3185 1.4048 1.4015 1.3844 1.4046 1.3702 1.3870 1.7980 1.4603 1.3579 1.4105 1.4373 1.3810 1.3954 10.2362 10.4871 34.3613 5.4823 5.4586 5.3188 5.3784 5.5040 5.5120 5.5559 5.5873 5.5858 5.5986 5.4351 5.7372 5.8210 5.8629 5.9035 5.9858 6.0159 6.0589 6.0343 6.0613 6.0877 6.1720 6.2555 6.2586 6.2875 6.2425 6.3690 6.4176 2.4576 2.7369 1.7348 0.4710 1.7665 1.4335 7.2168 13.3994 2.6531 0.0969 2.8251 1.3329 0.9967 1.8213 4.4855 1.1349 3.6668 0.6124 2.3321 2.7398 6.5633 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