Gaussian 09 GINC-KIMIK2063 CBGUSER 000223190 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:11,12,13,9,10,20,21,22,23,14,16,17,6,15,8,19,18,7,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:54OOONCCCC3CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s14;s8;s4s15;s2s15;s3s16s18;s4;s4;s1s20;s1s21;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1263.inp" -scrdir="/scratch/" chk=000223190.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223190 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 22 22 23 23 22 23 18 53 19 54 17 20 21 6 8 9 10 7 24 25 11 12 13 14 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 15 41 17 18 19 42 43 44 19 22 45 46 23 47 48 49 50 51 52 1.4429 1.4407 1.3746 1.0213 1.3718 1.0012 1.5025 1.5009 1.5004 1.5531 1.5323 1.5515 1.5365 1.5547 1.1086 1.1093 1.5501 1.5414 1.5357 1.4023 1.4054 1.0937 1.096 1.0939 1.0953 1.0958 1.0993 1.0934 1.0936 1.0945 1.0932 1.0945 1.0975 1.0941 1.0947 1.0962 1.4056 1.0899 1.5088 1.399 1.3934 1.0888 1.1128 1.1172 1.4197 1.5356 1.1111 1.1131 1.5378 1.1107 1.1115 1.1042 1.1045 1.1045 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 18 19 17 17 20 6 6 6 8 8 9 5 5 5 7 7 24 6 6 6 11 11 12 5 5 14 5 5 5 26 26 27 5 5 5 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 8 8 15 14 14 17 8 8 19 4 4 4 15 15 43 2 2 15 3 3 16 4 4 4 22 22 45 4 4 4 23 23 47 1 1 1 20 20 49 1 1 1 21 21 51 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 53 54 20 21 21 8 9 10 9 10 10 7 24 25 24 25 25 11 12 13 12 13 13 14 16 16 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 41 41 17 18 18 19 42 42 15 43 44 43 44 44 15 19 19 16 18 18 22 45 46 45 46 46 23 47 48 47 48 48 20 49 50 49 50 50 21 51 52 51 52 52 112.437 110.4344 110.3435 111.1321 110.9043 110.1002 111.6558 107.7829 110.7875 106.1583 112.5945 107.5505 120.4442 107.5541 107.564 107.4289 107.7851 105.0715 106.9086 111.3892 112.6627 107.9356 108.4816 109.2898 119.2551 121.5517 119.1554 112.0979 110.8426 111.4624 107.1738 107.6388 107.3913 111.9509 110.9044 111.487 107.134 108.0781 107.05 111.6347 111.6157 111.1142 107.8511 107.1597 107.235 111.8007 111.266 111.3039 107.5294 107.6355 107.0755 111.418 111.595 111.6844 107.6941 107.1598 107.0397 122.1081 119.0679 118.8238 119.4935 118.4194 122.0418 119.4273 122.1699 118.4028 110.7037 112.6832 108.2353 110.6497 108.0535 106.2839 126.0916 114.1182 119.7883 117.5376 121.3693 121.0931 108.6345 112.6592 108.34 109.933 110.1693 107.0785 108.4724 108.691 112.7188 109.8942 109.7015 107.3376 110.5236 109.0621 102.3596 112.0059 112.2276 110.217 110.6344 102.4339 109.0878 112.1316 111.8669 110.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 23 23 23 22 22 22 53 53 54 54 20 20 20 21 21 21 17 17 17 21 21 21 17 17 17 20 20 20 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 24 24 24 25 25 25 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 5 5 16 16 5 5 14 14 8 8 41 41 14 14 14 18 18 18 14 14 17 17 8 8 42 42 2 2 15 15 4 4 4 45 45 45 46 46 46 4 4 4 47 47 47 48 48 48 1 1 1 1 1 1 2 2 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 23 23 23 18 18 19 19 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 49 50 21 51 52 15 19 16 18 15 43 44 15 43 44 22 45 46 22 45 46 23 47 48 23 47 48 7 24 25 7 24 25 7 24 25 14 16 14 16 14 16 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 13 11 12 13 11 12 13 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 41 15 41 19 42 19 42 17 18 17 18 4 43 44 4 43 44 2 19 2 19 3 18 3 18 3 16 3 16 1 49 50 1 49 50 1 49 50 1 51 52 1 51 52 1 51 52 58.525 -65.0249 178.2303 -58.5912 -178.2778 64.875 -13.6244 166.8723 179.7911 -0.2253 70.3081 -54.2034 -171.4408 -166.8701 68.6184 -48.6189 -177.8797 60.0709 -58.2017 58.8365 -63.213 178.5144 177.8419 58.3857 -60.4763 -58.7412 -178.1975 62.9405 68.3982 -168.2131 -55.4955 -175.3829 -51.9943 60.7233 -57.9646 65.4241 178.1417 48.5395 -133.7168 -68.6647 109.079 173.9081 -8.3482 -57.2024 -176.9098 63.5303 62.5607 -57.1467 -176.7066 -176.6973 63.5953 -55.9646 -175.7139 -56.1131 63.0739 58.4467 178.0474 -62.7655 -58.1533 61.4475 -179.3655 -165.9537 76.3533 -46.8773 70.5979 -47.0952 -170.3258 -42.165 -159.858 76.9113 62.4734 -58.3159 -177.9625 -177.5899 61.6209 -58.0258 -59.2769 179.9338 60.2871 50.9509 171.2008 -69.4607 -66.1199 54.13 173.4685 176.086 -63.6642 55.6744 -174.5147 -54.0908 65.6813 -56.3583 64.0656 -176.1623 61.0925 -178.4835 -58.7115 178.3154 -1.8771 0.5171 -179.6754 -178.646 1.4318 -0.9001 179.1777 -177.2603 0.3422 2.9318 -179.4657 -142.2512 -16.5896 99.3871 40.2364 165.898 -78.1254 179.7179 -0.8046 -2.744 176.7335 -179.5737 0.4427 0.3515 -179.6322 -0.02 179.9631 -179.5575 0.4256 -57.6441 64.1874 -171.215 66.05 -172.1185 -47.5209 -176.1742 -54.3426 70.255 57.6955 171.3688 -64.1512 176.3944 -69.9324 54.5476 -65.8176 47.8557 172.3357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 324 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 54 54 54 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= 100257 LenC2= 17550 LenP2D= 54274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.79D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00230 0.00237 0.00292 0.00308 0.00330 0.00499 0.00576 0.00696 0.00759 0.00938 0.01161 0.01262 0.01424 0.01696 0.01967 0.02010 0.02021 0.02027 0.02049 0.02067 0.02112 0.02117 0.02205 0.03076 0.03111 0.04201 0.04336 0.04436 0.04840 0.04890 0.04987 0.05023 0.05272 0.05290 0.05325 0.05365 0.05411 0.05418 0.05427 0.05453 0.05502 0.05526 0.05538 0.05583 0.05635 0.05910 0.06090 0.06192 0.06225 0.06338 0.06569 0.08338 0.08555 0.08863 0.09002 0.09364 0.10163 0.10342 0.10799 0.11617 0.11767 0.13182 0.13416 0.13683 0.14688 0.14829 0.15023 0.15325 0.15600 0.15844 0.15974 0.15985 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16014 0.16024 0.16057 0.16197 0.16213 0.16301 0.17669 0.19197 0.19790 0.21098 0.21574 0.23461 0.23749 0.24528 0.24808 0.25473 0.25651 0.26149 0.27552 0.27589 0.27745 0.28153 0.28426 0.28790 0.28863 0.29010 0.29884 0.30441 0.30683 0.31574 0.31865 0.32170 0.32198 0.32327 0.32405 0.32469 0.32513 0.32544 0.32708 0.32935 0.33192 0.33196 0.33224 0.33242 0.33755 0.33878 0.34143 0.34177 0.34229 0.34234 0.34296 0.34329 0.34372 0.34381 0.34411 0.34419 0.34438 0.34501 0.34841 0.34961 0.36921 0.37580 0.38190 0.39041 0.40343 0.41521 0.44002 0.44759 0.44818 0.46990 0.47449 0.49725 0.61822 0.95099 RFO step: Lambda=-8.77501564D-08. 1 2 0.00143511 0.00000079 0.00000049 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 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 2.78483 2.77826 2.65215 2.01221 2.64712 1.88252 2.85016 2.83224 2.82334 2.97549 2.93189 2.95942 2.92935 2.96957 2.10039 2.09593 2.94444 2.93959 2.93103 2.68592 2.68247 2.08895 2.08874 2.09186 2.09007 2.08822 2.08544 2.09148 2.09235 2.09111 2.09219 2.09218 2.08261 2.09288 2.08898 2.08531 2.67222 2.07284 2.87543 2.67705 2.65790 2.06468 2.10109 2.09586 2.67547 2.90225 2.10270 2.08771 2.90752 2.09006 2.10367 2.10067 2.08172 2.08244 2.10145 1.91487 1.81335 1.87299 1.95258 1.96521 1.92683 1.96111 1.85215 1.95056 1.87155 1.95727 1.86338 2.15253 1.86035 1.86327 1.86131 1.86520 1.83956 1.85421 1.95640 1.97746 1.87266 1.88988 1.90845 2.09704 2.12666 2.05877 1.94554 1.92805 1.93058 1.88154 1.88473 1.89157 1.93317 1.91788 1.96661 1.87866 1.88212 1.88249 1.93750 1.93975 1.93353 1.88384 1.88459 1.88244 1.93646 1.92033 1.96239 1.88029 1.88464 1.87681 1.91827 1.94317 1.95502 1.88886 1.88374 1.87234 2.12628 2.09340 2.06346 2.14085 2.07844 2.06294 2.10907 2.12328 2.05076 1.93731 1.93745 1.85274 1.93947 1.91798 1.87585 2.14413 2.04851 2.09053 2.10513 2.07513 2.10289 1.91598 1.91857 1.89260 1.91443 1.92809 1.89394 1.91567 1.89721 1.92684 1.91798 1.91357 1.89236 1.93642 1.91822 1.84329 1.91936 1.93662 1.90852 1.94268 1.84451 1.91748 1.93414 1.91533 1.90846 1.02752 -1.09905 3.12734 -1.02384 -3.12486 1.10130 -0.24670 2.88912 3.13129 -0.00149 1.25619 -0.91010 -2.94339 -2.84489 1.27201 -0.76128 -3.08491 1.09093 -0.97700 0.99507 -1.11228 3.10298 3.09943 1.00122 -1.07239 -0.98764 -3.08586 1.12372 1.25094 -2.87470 -0.91512 -2.99204 -0.83450 1.12509 -0.96719 1.19036 -3.13324 0.90741 -2.27567 -1.12117 1.97893 3.12194 -0.06114 -0.99168 -3.08322 1.10559 1.10770 -0.98384 -3.07821 -3.07463 1.11701 -0.97736 -2.94311 -0.86966 1.23006 1.11988 -3.08986 -0.99014 -0.92509 1.14836 -3.03511 -2.86568 1.37723 -0.79289 1.26038 -0.77988 -2.95001 -0.70049 -2.74076 1.37230 1.12858 -0.96835 -3.06086 -3.05907 1.12718 -0.96533 -1.00093 -3.09786 1.09281 0.94060 3.01969 -1.17208 -1.08856 0.99053 3.08195 -3.13458 -1.05549 1.03593 -3.05403 -0.96132 1.13522 -1.00194 1.09078 -3.09588 1.03320 3.12591 -1.06074 3.10711 -0.02490 0.00541 -3.12660 -3.11978 0.03565 -0.01880 3.13663 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-0.00006 0.00011 0.00006 0.00007 -0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00008 -0.00003 0.00004 -0.00001 -0.00008 0.00001 0.00006 0.00006 -0.00006 -0.00006 -0.00001 0.00001 0.00004 0.00001 0.00007 -0.00008 0.00000 -0.00004 0.00006 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 0.00005 0.00005 0.00001 -0.00005 -0.00001 0.00006 0.00010 0.00001 -0.00002 -0.00152 -0.00130 -0.00141 -0.00131 -0.00109 -0.00120 0.00003 0.00001 0.00000 -0.00022 -0.00024 -0.00025 0.00004 0.00004 0.00003 0.00025 0.00025 0.00023 -0.00005 0.00002 0.00006 -0.00009 -0.00002 0.00002 -0.00007 0.00001 0.00004 -0.00055 -0.00040 -0.00051 -0.00037 -0.00062 -0.00048 -0.00025 -0.00027 -0.00026 -0.00032 -0.00034 -0.00033 -0.00019 -0.00021 -0.00020 -0.00026 -0.00022 -0.00024 -0.00019 -0.00016 -0.00018 -0.00027 -0.00023 -0.00025 -0.00011 -0.00018 -0.00004 -0.00017 -0.00024 -0.00010 -0.00021 -0.00028 -0.00014 -0.00031 -0.00029 -0.00031 -0.00019 -0.00017 -0.00018 -0.00027 -0.00026 -0.00027 -0.00032 -0.00030 -0.00041 -0.00043 -0.00041 -0.00052 -0.00045 -0.00044 -0.00054 -0.00046 -0.00046 -0.00045 -0.00040 -0.00040 -0.00039 -0.00043 -0.00043 -0.00042 0.00006 -0.00002 -0.00008 -0.00016 -0.00007 -0.00011 0.00007 0.00003 -0.00021 0.00004 -0.00013 0.00012 0.00047 0.00027 0.00038 0.00022 0.00002 0.00013 0.00005 0.00000 0.00029 0.00025 -0.00006 -0.00003 -0.00002 0.00001 -0.00002 -0.00005 0.00002 -0.00001 0.00007 0.00006 -0.00004 0.00007 0.00007 -0.00003 0.00002 0.00001 -0.00009 -0.00011 -0.00002 -0.00012 -0.00003 0.00005 -0.00004 -0.00006 0.00003 -0.00007 2.78480 2.77826 2.65224 2.01212 2.64716 1.88253 2.85016 2.83222 2.82339 2.97543 2.93187 2.95941 2.92938 2.96956 2.10039 2.09594 2.94447 2.93958 2.93102 2.68591 2.68244 2.08895 2.08874 2.09186 2.09007 2.08822 2.08543 2.09147 2.09235 2.09111 2.09218 2.09219 2.08262 2.09287 2.08899 2.08531 2.67223 2.07284 2.87540 2.67709 2.65791 2.06468 2.10109 2.09584 2.67544 2.90226 2.10271 2.08770 2.90753 2.09004 2.10368 2.10069 2.08173 2.08245 2.10147 1.91484 1.81367 1.87294 1.95264 1.96534 1.92687 1.96105 1.85216 1.95048 1.87154 1.95737 1.86343 2.15238 1.86041 1.86328 1.86140 1.86520 1.83956 1.85427 1.95648 1.97736 1.87265 1.88994 1.90835 2.09705 2.12667 2.05875 1.94552 1.92806 1.93054 1.88156 1.88475 1.89158 1.93319 1.91791 1.96659 1.87866 1.88211 1.88247 1.93751 1.93976 1.93354 1.88382 1.88458 1.88243 1.93653 1.92030 1.96233 1.88028 1.88470 1.87678 1.91827 1.94317 1.95498 1.88886 1.88375 1.87237 2.12629 2.09342 2.06343 2.14086 2.07845 2.06293 2.10909 2.12326 2.05076 1.93716 1.93741 1.85284 1.93941 1.91809 1.87591 2.14420 2.04847 2.09050 2.10514 2.07510 2.10291 1.91606 1.91853 1.89264 1.91442 1.92801 1.89395 1.91572 1.89728 1.92678 1.91792 1.91356 1.89238 1.93647 1.91824 1.84335 1.91929 1.93662 1.90849 1.94274 1.84455 1.91748 1.93414 1.91528 1.90841 1.02751 -1.09900 3.12739 -1.02383 -3.12491 1.10129 -0.24664 2.88922 3.13129 -0.00151 1.25467 -0.91140 -2.94480 -2.84620 1.27092 -0.76249 -3.08488 1.09094 -0.97700 0.99485 -1.11252 3.10273 3.09947 1.00126 -1.07237 -0.98740 -3.08561 1.12395 1.25089 -2.87468 -0.91506 -2.99213 -0.83451 1.12511 -0.96725 1.19037 -3.13320 0.90686 -2.27608 -1.12169 1.97856 3.12131 -0.06162 -0.99193 -3.08349 1.10533 1.10738 -0.98418 -3.07855 -3.07482 1.11681 -0.97756 -2.94337 -0.86988 1.22982 1.11969 -3.09001 -0.99031 -0.92536 1.14813 -3.03536 -2.86579 1.37706 -0.79294 1.26021 -0.78012 -2.95012 -0.70070 -2.74104 1.37215 1.12827 -0.96864 -3.06117 -3.05926 1.12701 -0.96551 -1.00120 -3.09812 1.09254 0.94027 3.01938 -1.17249 -1.08899 0.99011 3.08143 -3.13504 -1.05593 1.03539 -3.05449 -0.96178 1.13476 -1.00234 1.09037 -3.09627 1.03277 3.12548 -1.06116 3.10716 -0.02492 0.00533 -3.12676 -3.11985 0.03553 -0.01872 3.13665 -3.07578 0.01819 0.05647 -3.13275 -2.53868 -0.37375 1.70032 0.65014 2.81507 -1.39405 3.10721 -0.02852 -0.07987 3.06758 -3.12418 0.00849 0.00419 3.13685 0.01238 -3.12044 -3.13476 0.01561 -1.01677 1.10913 -3.06033 1.09309 -3.06420 -0.95048 -3.10314 -0.97724 1.13648 1.00831 3.05574 -1.11807 3.09393 -1.14183 0.96754 -1.11098 0.93644 3.04581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000012 0.006692 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.472435e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 22 22 23 23 22 23 18 53 19 54 17 20 21 6 8 9 10 7 24 25 11 12 13 14 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 15 41 17 18 19 42 43 44 19 22 45 46 23 47 48 49 50 51 52 1.4737 1.4702 1.4035 1.0648 1.4008 0.9962 1.5082 1.4988 1.494 1.5746 1.5515 1.5661 1.5501 1.5714 1.1115 1.1091 1.5581 1.5556 1.551 1.4213 1.4195 1.1054 1.1053 1.107 1.106 1.105 1.1036 1.1068 1.1072 1.1066 1.1071 1.1071 1.1021 1.1075 1.1054 1.1035 1.4141 1.0969 1.5216 1.4166 1.4065 1.0926 1.1119 1.1091 1.4158 1.5358 1.1127 1.1048 1.5386 1.106 1.1132 1.1116 1.1016 1.102 1.112 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 18 19 17 17 20 6 6 6 8 8 9 5 5 5 7 7 24 6 6 6 11 11 12 5 5 14 5 5 5 26 26 27 5 5 5 29 29 30 7 7 7 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 8 8 15 14 14 17 8 8 19 4 4 4 15 15 43 2 2 15 3 3 16 4 4 4 22 22 45 4 4 4 23 23 47 1 1 1 20 20 49 1 1 1 21 21 51 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 53 54 20 21 21 8 9 10 9 10 10 7 24 25 24 25 25 11 12 13 12 13 13 14 16 16 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 41 41 17 18 18 19 42 42 15 43 44 43 44 44 15 19 19 16 18 18 22 45 46 45 46 46 23 47 48 47 48 48 20 49 50 49 50 50 21 51 52 51 52 52 109.7142 103.8974 107.3143 111.8748 112.5982 110.399 112.3635 106.1206 111.7586 107.232 112.1432 106.7636 123.3308 106.5905 106.7575 106.6449 106.8682 105.3988 106.2383 112.0932 113.2998 107.2954 108.282 109.3463 120.1516 121.8487 117.9587 111.471 110.469 110.614 107.8042 107.9873 108.3792 110.7626 109.8863 112.6787 107.6392 107.8375 107.8589 111.0105 111.1395 110.7829 107.9361 107.9792 107.8556 110.9511 110.0266 112.4367 107.7326 107.982 107.5335 109.9088 111.3355 112.0141 108.2238 107.9304 107.2774 121.8271 119.9433 118.2275 122.6615 119.0857 118.1979 120.8408 121.6548 117.4999 110.9999 111.0077 106.154 111.1237 109.8922 107.4781 122.8497 117.3709 119.7785 120.615 118.8963 120.4867 109.7775 109.9257 108.4381 109.6889 110.4714 108.515 109.7595 108.7023 110.4001 109.8923 109.6394 108.4244 110.949 109.9062 105.6126 109.9714 110.9601 109.3504 111.3073 105.6826 109.8633 110.8179 109.7405 109.3469 -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 = -0.0001|-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 = -0.0001|-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 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 23 23 23 22 22 22 53 53 54 54 20 20 20 21 21 21 17 17 17 21 21 21 17 17 17 20 20 20 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 24 24 24 25 25 25 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 5 5 16 16 5 5 14 14 8 8 41 41 14 14 14 18 18 18 14 14 17 17 8 8 42 42 2 2 15 15 4 4 4 45 45 45 46 46 46 4 4 4 47 47 47 48 48 1 1 1 1 1 1 2 2 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 23 23 23 18 18 19 19 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 20 49 50 21 51 52 15 19 16 18 15 43 44 15 43 44 22 45 46 22 45 46 23 47 48 23 47 48 7 24 25 7 24 25 7 24 25 14 16 14 16 14 16 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 13 11 12 13 11 12 13 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 41 15 41 19 42 19 42 17 18 17 18 4 43 44 4 43 44 2 19 2 19 3 18 3 18 3 16 3 16 1 49 50 1 49 50 1 49 50 1 51 52 1 51 52 1 51 58.8724 -62.971 179.1834 -58.6615 -179.0413 63.0999 -14.1348 165.5343 179.4096 -0.0853 71.9743 -52.1449 -168.6439 -163.0001 72.8807 -43.6183 -176.7522 62.5055 -55.9781 57.0135 -63.7288 177.7876 177.5845 57.3658 -61.4435 -56.5879 -176.8065 64.3841 71.6735 -164.7082 -52.4323 -171.4315 -47.8132 64.4628 -55.4157 68.2026 -179.5214 51.9906 -130.3863 -64.2385 113.3846 178.8739 -3.503 -56.8191 -176.6556 63.3455 63.4667 -56.3698 -176.3687 -176.1634 64.0001 -55.9987 -168.6275 -49.8276 70.4774 64.1643 -177.0357 -56.7307 -53.004 65.796 -173.899 -164.1915 78.9097 -45.4295 72.2147 -44.684 -169.0233 -40.1352 -157.0339 78.6268 64.6631 -55.4824 -175.3744 -175.2718 64.5827 -55.3093 -57.3491 -177.4945 62.6134 53.8922 173.0152 -67.1553 -62.37 56.753 176.5825 -179.5984 -60.4753 59.3542 -174.9828 -55.0793 65.0431 -57.4067 62.4968 -177.3808 59.1982 179.1017 -60.7759 178.024 -1.4266 0.3098 -179.1408 -178.7502 2.0423 -1.077 179.7155 -176.2168 1.0398 3.2429 -179.5005 -145.4829 -21.4298 97.3994 37.2374 161.2905 -79.8804 178.0274 -1.6341 -4.5932 175.7454 -178.9987 0.4882 0.2408 179.7276 0.7104 -178.7852 -179.6098 0.8946 -58.2602 63.5451 -175.3415 62.6251 -175.5696 -54.4562 -177.798 -55.9927 65.1207 57.7785 175.082 -64.0543 177.2712 -65.4253 55.4385 -63.6512 53.6523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:11,12,13,9,10,20,21,22,23,14,16,17,6,15,8,19,18,7,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:54OOONCCCC3CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s14;s8;s4s15;s2s15;s3s16s18;s4;s4;s1s20;s1s21;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3925396 0.1442226 0.1253538 -9.94995 -9.94878 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0.01515 0.04110 0.09724 -0.01133 -0.00599 0.03534 0.07489 -0.02758 -0.05793 0.02080 0.01054 -0.04723 0.01321 0.01722 0.00999 0.03359 -0.04017 0.01388 0.05037 0.01328 -0.02998 0.01391 -0.01968 0.02350 0.00006 0.00649 -0.02662 0.00821 0.01091 -0.04018 -0.03356 -0.01504 0.00876 0.01002 0.00036 -0.01957 -0.00429 -0.01251 0.01821 0.00289 0.00949 -0.01004 0.02471 0.00048 -0.03319 -0.01506 -0.02116 0.02151 -0.00530 0.00217 0.00447 0.03599 0.02511 0.00220 -0.01040 -0.01760 0.00688 0.01228 -0.02479 0.00647 0.00692 -0.00867 0.01049 -0.01294 -0.02485 0.00066 -0.05970 0.04685 -0.01798 -0.02408 -0.00580 0.05063 0.01236 0.01303 -0.01497 -0.03115 -0.01468 0.03319 -0.01555 -0.01004 -0.02301 0.03353 0.01626 -0.01000 -0.02143 0.03882 0.05258 -0.03060 -0.05482 0.08203 0.00356 0.03490 -0.05908 -0.01054 0.11915 0.02812 0.11366 -0.11990 -0.02875 0.00918 -0.00745 0.12559 0.09291 -0.12210 0.03115 -0.08153 -0.06209 -0.13942 0.13369 -0.04933 -0.04551 -0.14428 -0.06443 0.02537 0.18410 -0.06825 0.24649 -0.45301 -0.12004 0.18547 -0.17903 -0.21878 -0.29627 0.23320 -0.04227 0.00061 -0.16057 -0.08670 -0.00725 -0.16109 -0.42677 0.27475 -0.28744 -0.17102 -0.35704 0.02707 0.06936 -0.26653 -0.41682 -0.05097 0.02224 -0.23005 -0.14015 0.07053 0.03814 0.06234 -0.19682 0.02160 0.02741 0.26248 0.03717 -0.12876 0.04923 0.15426 -0.14192 0.20823 -0.14937 -0.00091 -0.06199 0.15206 -0.08653 -0.02731 0.03913 -0.03387 0.08204 0.03087 -0.01364 0.04113 -0.03909 -0.01663 -0.00433 -0.03740 0.00433 -0.03476 -0.01879 0.59852 0.34480 -0.00298 -0.00111 0.00159 0.00028 0.00296 0.00278 0.00661 -0.00124 0.00173 0.00450 -0.00281 -0.00313 0.00042 -0.00311 0.00121 -0.00001 0.00195 -0.00709 -0.00197 -0.00005 -0.00151 -0.03455 0.00693 -0.00051 0.00028 -0.00002 -0.00005 0.00007 -0.00071 0.00005 -0.00096 0.00022 -0.00004 -0.00003 0.00001 0.00021 -0.00003 0.00016 -0.00006 0.00111 0.00017 0.00002 0.00005 -0.00004 0.00004 0.00000 0.01331 0.00000 0.00839 -0.00251 -0.00573 0.00338 -0.00044 0.00111 0.01205 0.01966 0.00128 0.00841 0.00260 -0.00083 -0.00214 -0.00128 -0.02041 -0.03261 -0.04092 -0.01988 -0.06631 0.02180 -0.04952 0.01143 -0.02927 -0.00241 -0.02057 0.01864 0.04977 -0.02074 0.00266 -0.00686 -0.01739 0.00638 0.00613 0.02049 0.00259 0.00500 0.01936 -0.01575 0.02164 0.00238 -0.01604 0.03079 -0.00239 -0.03502 -0.01807 0.02067 -0.01000 -0.02198 0.00648 -0.03171 -0.01906 -0.06467 -0.02435 -0.01625 0.03868 0.01651 -0.01500 0.01309 -0.00300 0.02142 0.02034 0.00456 0.00231 0.01074 -0.01282 -0.42072 0.52860 0.10909 0.21137 0.63813 -0.04263 -0.08480 0.27926 0.52920 -0.21002 -0.40745 0.12800 0.08559 -0.38942 0.16011 0.15411 0.03857 0.26714 -0.28846 0.23265 0.39706 0.12183 -0.26704 0.04254 -0.12800 0.20563 -0.00135 0.11694 -0.21339 0.13173 0.13148 -0.46629 -0.35922 -0.20765 0.11814 0.09952 -0.04052 -0.24159 0.05710 -0.22261 0.20328 -0.05250 0.16659 -0.17035 0.09589 -0.16139 -0.26048 -0.00907 0.04640 0.02576 -0.14389 0.01812 -0.03804 0.26461 -0.07189 0.28392 -0.16642 0.01418 0.18566 -0.01385 -0.22748 0.10148 0.01596 -0.03553 0.19866 -0.15171 -0.11295 0.09058 -0.27009 0.12749 0.06087 -0.10569 0.01880 0.13631 -0.03946 -0.11206 0.00431 0.09682 0.05441 -0.07022 -0.18352 -0.18447 -0.11018 0.16280 0.00911 0.11864 0.05953 0.24508 0.24841 0.06501 0.08528 0.18681 -0.07349 -0.00036 -0.18281 0.08430 0.15131 -0.03507 0.06578 -0.05651 0.05597 -0.09061 0.00937 -0.07608 -0.11218 0.04086 -0.03179 0.03446 0.34583 -0.01912 -0.08214 -0.08038 0.01970 0.59244 0.33133 0.27157 0.04671 0.37464 -0.48527 0.87539 0.02160 -0.53221 0.46384 0.59885 0.54177 -0.47496 -0.22321 -0.10965 1.07285 -0.04556 -0.13743 0.17435 0.42314 0.25887 0.10438 0.02899 0.25312 0.28004 -0.03832 -0.20473 0.46824 -0.49417 -0.35440 -0.30161 0.42815 -0.14265 -0.17161 -0.19427 0.03138 -0.46598 0.54386 -0.17656 -0.12976 0.01783 -0.23606 -0.20262 0.30924 -0.21352 0.17662 -0.16588 -0.23799 -0.14085 0.07475 -0.28374 0.22341 -0.21963 0.17291 0.05851 -0.08042 0.14898 -0.06827 -0.06077 0.09395 0.14171 -0.06466 -0.08993 -0.04548 -0.54030 -0.00873 0.00815 -0.00534 -0.01013 0.00087 0.00089 0.02872 -0.00641 -0.00646 0.00157 -0.01653 0.03989 0.01928 -0.00363 0.00108 -0.02065 0.00596 0.02041 0.04346 0.01769 0.00251 -0.00204 0.00411 0.01323 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.5304 -1.5943 -2.2344 3.1427 -137.3218 -151.2555 -139.1058 7.7402 -4.5142 -0.9981 5.2392 -8.6945 3.4553 7.7402 -4.5142 -0.9981 6.1644 24.8384 6.3151 3.1626 63.7377 -36.6016 34.7631 1.8840 1.8172 8.6009 -8612.7310 -2629.0825 -1235.2604 202.7868 -130.9300 -30.0026 -11.9418 54.1316 -0.7329 -1958.1596 -1566.4105 -618.1156 56.2936 38.4343 -12.2726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:11,12,13,9,10,20,21,22,23,14,16,17,6,15,8,19,18,7,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:54OOONCCCC3CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s14;s8;s4s15;s2s15;s3s16s18;s4;s4;s1s20;s1s21;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4038043 0.1339471 0.1192661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 100257 LenC2= 17371 LenP2D= 53587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.93D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 281 281 281 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.15843616175 -1021.28847433255 -0.130038170808 -1021.60933798029 -0.320863647732 -1021.62551501448 -0.016177034196 -1021.66028221589 -0.034767201408 -1021.66209518149 -0.001812965597 -1021.66220991876 -0.000114737272 -1021.66223866413 -0.000028745372 -1021.66224144620 -0.000002782072 -1021.66227030433 -0.000028858125 -1021.66227615087 -0.000005846543 -1021.66227576359 0.000000387276 -1021.66227625681 -0.000000493217 -1021.66227626425 -0.000000007441 -1021.66227626527 -0.000000001022 -1021.66227626538 -0.000000000105 -1021.66227626540 -0.000000000017 -1021.66227627 17 1.017247012438e+03 -6.583407329922e+03 2.442933523129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 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. 6.02094999e-01 -6.27259799e-01 -8.79094081e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011224736 -0.015789731 0.001790073 0.031454331 0.005987023 0.004590337 0.014339447 0.017263217 0.016388294 0.000120961 -0.004361347 -0.010427950 -0.002019490 0.002314762 -0.003436644 -0.000393337 -0.003182485 -0.005150874 -0.000179895 -0.005965560 -0.000999864 -0.009063428 0.000417264 -0.000116075 -0.001949318 0.001414474 -0.001133291 0.000290248 0.001388505 0.004503467 -0.000978315 0.002228414 0.002240872 -0.000364889 0.002989872 0.004371839 0.001414971 0.002365995 0.002496645 0.000901818 -0.000370145 -0.002148857 -0.003889695 -0.008719994 -0.007411095 -0.001789566 -0.001683288 -0.003693634 0.004928228 0.010091579 -0.000816200 -0.015140525 0.002974762 0.005005809 -0.002012213 -0.006957327 -0.007601099 -0.004949016 0.008073084 0.010759896 0.004190680 0.010352124 0.002407063 -0.004322796 -0.009417886 0.004006849 0.006374238 -0.003790833 -0.009094816 -0.001668786 -0.000071195 -0.000730994 -0.000745226 -0.000578597 0.000473393 0.005457433 -0.003758299 -0.004043464 0.001175878 0.006368841 0.000929199 -0.008336036 -0.003107923 -0.001888362 0.000215647 0.006461271 -0.001398350 -0.004900219 -0.003066401 -0.002783282 0.001314092 0.005165245 0.001084622 0.007527584 0.000346662 -0.004750339 -0.006651980 -0.001909042 -0.005761152 -0.000127272 -0.003898339 0.007199824 -0.006519765 -0.002068959 -0.005786136 0.001518673 -0.006108330 0.005534430 -0.002264980 -0.001729655 0.002568711 -0.001515109 -0.006918767 0.006032984 0.005367580 -0.000271770 -0.003154978 0.000228124 0.003745917 0.001638997 0.001658457 -0.002521460 -0.002809453 -0.000449645 0.000726321 0.002003226 0.000878881 -0.001529907 0.001839267 0.003637421 -0.003669513 0.003631532 0.001912637 -0.000000010 -0.004008983 0.003774241 -0.000368391 -0.002412759 -0.000961571 -0.001314881 0.002050073 -0.002481369 -0.002486210 0.001454103 -0.004176641 0.004381598 0.003080599 -0.006449769 0.003582325 0.002772942 -0.000495953 0.006715738 -0.003855791 -0.000226567 0.006803499 -0.001502264 -0.009127991 -0.003488613 -0.001283223 -0.005754946 -0.003053637 -0.002655123 0.031454331 0.005657643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.67920584977 -1021.67924383696 -0.000037987185 -1021.67924351825 0.000000318711 -1021.67924401056 -0.000000492312 -1021.67924404053 -0.000000029972 -1021.67924404744 -0.000000006904 -1021.67924404802 -0.000000000586 -1021.67924404803 -0.000000000006 -1021.67924404799 0.000000000033 -1021.67924405 9 1.016460110583e+03 -6.528284996056e+03 2.415791233947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775120 -18.771700 -18.757374 -14.040916 -9.958713 -9.955893 -9.948541 -9.948378 -9.948143 -9.946503 -9.942752 -9.912577 -9.910277 -9.905153 -9.899610 -9.891467 -9.887707 -9.883006 -9.876342 -9.874868 -9.874407 -9.871181 -9.867236 -0.959318 -0.950098 -0.929667 -0.869415 -0.772608 -0.741746 -0.720676 -0.715677 -0.698565 -0.655163 -0.644820 -0.615758 -0.608771 -0.602904 -0.602313 -0.598513 -0.595576 -0.549283 -0.541139 -0.528656 -0.502552 -0.479771 -0.470496 -0.456542 -0.447953 -0.441073 -0.436788 -0.435851 -0.419387 -0.411856 -0.406906 -0.394926 -0.387178 -0.384212 -0.382516 -0.376298 -0.371018 -0.362549 -0.360188 -0.356726 -0.351059 -0.342235 -0.339950 -0.337281 -0.333622 -0.329587 -0.325508 -0.323009 -0.311294 -0.307352 -0.306068 -0.299204 -0.291769 -0.284945 -0.279822 -0.278332 -0.273915 -0.270431 -0.262634 -0.257804 -0.246722 -0.223942 -0.214121 -0.197042 -0.166012 -0.025878 -0.012573 0.033944 0.051815 0.061205 0.067433 0.074501 0.085550 0.089300 0.095861 0.100468 0.102851 0.103577 0.109198 0.115724 0.117883 0.121528 0.123190 0.129224 0.133217 0.135716 0.139253 0.142680 0.143320 0.145596 0.149462 0.152298 0.160708 0.164009 0.165372 0.167035 0.172520 0.175146 0.177420 0.179172 0.183196 0.186123 0.191254 0.192868 0.198000 0.203371 0.205359 0.207897 0.214311 0.217181 0.226073 0.227911 0.234831 0.242120 0.248179 0.252418 0.255074 0.256908 0.265865 0.275864 0.281019 0.283498 0.287494 0.290810 0.297313 0.301312 0.304177 0.308616 0.309296 0.319995 0.323098 0.331363 0.334757 0.340868 0.349342 0.352306 0.358664 0.360091 0.363331 0.367997 0.374252 0.382604 0.388453 0.397388 0.398733 0.407999 0.412044 0.419288 0.422871 0.426388 0.427353 0.436142 0.444332 0.447421 0.456971 0.462702 0.472714 0.478120 0.488065 0.493401 0.509226 0.513161 0.522817 0.540560 0.550169 0.561765 0.567329 0.578718 0.592803 0.602147 0.607983 0.614098 0.635268 0.655126 0.673253 0.678825 0.684469 0.699412 0.704482 0.717852 0.747130 0.750113 0.777923 0.788661 0.812038 0.815315 0.847532 0.854510 0.874931 0.878592 0.882633 0.890169 0.904581 0.915553 0.920180 0.936816 0.952291 0.958873 0.968621 0.991508 0.999730 1.002949 1.010670 1.016641 1.028031 1.036315 1.043254 1.058284 1.062748 1.068927 1.084777 1.093825 1.095288 1.106713 1.109552 1.118373 1.127804 1.131060 1.142794 1.155930 1.159210 1.166789 1.169675 1.184943 1.196570 1.201321 1.222990 1.233666 1.243663 1.254235 1.285898 1.289800 1.300178 1.310020 1.326427 1.357668 1.365452 1.402295 1.429026 1.462903 1.497233 1.523443 1.530176 1.687441 1.769013 1.811600 22.345595 22.461405 22.520760 22.534185 22.576046 22.587914 22.600061 22.626131 22.629701 22.650944 22.655367 22.655763 22.659911 22.682055 22.688248 22.722521 22.750797 22.768844 22.826537 31.507895 41.507325 41.546531 41.588268 29.118228 29.117037 29.116736 22.049276 15.958342 15.958394 15.956975 15.957376 15.954438 15.953600 15.957019 15.960134 15.953686 15.961526 15.955062 15.953275 15.953003 15.957286 15.956170 15.955781 15.956469 15.956400 15.956144 2.452109 2.372813 2.587224 1.916010 1.502875 1.382586 1.495262 1.435070 1.550421 1.689114 1.746799 1.327367 1.543986 1.388961 1.336780 1.381400 1.583401 1.577247 1.454580 1.462760 1.530315 1.265208 1.430080 1.404153 1.414164 1.266937 1.407232 1.244428 1.291003 1.364827 1.197396 0.932038 1.103506 1.279662 1.070326 1.459811 1.344319 1.284822 1.192977 1.277222 1.245139 1.132612 1.178658 1.165700 1.228746 1.260500 1.424942 1.104498 1.479068 1.105364 1.520730 1.135919 1.943581 1.897003 1.392712 1.444999 1.830566 1.567956 1.321587 1.357610 1.436030 2.139940 2.078235 1.479697 1.838717 1.562998 1.651459 1.967540 1.688303 1.055440 1.223042 1.394574 1.446730 1.320092 1.216219 1.394232 1.435749 1.170505 1.328224 1.262185 1.227715 1.414698 1.443796 1.179803 1.172887 1.378608 1.317684 1.317880 1.215190 1.412606 1.255285 1.478253 1.307827 1.305481 1.259106 1.173981 1.197787 1.134159 1.271174 1.364048 1.470158 1.384516 1.174431 1.126156 1.406713 1.503180 1.450128 1.719303 1.373698 1.184946 1.462661 1.499434 1.509144 1.762079 1.545278 1.511403 1.706914 1.472295 1.360724 1.690260 1.699078 1.586154 1.401445 1.621690 1.706418 1.540265 1.475277 1.494189 1.604976 1.879507 1.501852 1.516439 1.673455 1.642906 1.563515 2.116227 1.666826 1.647595 2.018809 1.786034 1.888157 2.137568 1.848216 2.059628 1.326505 2.284177 2.283170 1.872157 2.366897 2.196840 1.897376 2.473043 2.093195 2.111372 1.921697 2.398627 2.286245 1.904005 1.969944 1.835836 2.147612 1.820958 1.986445 2.007485 2.048587 2.104006 1.919099 2.166207 1.971137 2.625397 2.439519 2.442117 2.209792 2.483377 2.191545 2.081460 2.185033 2.358985 2.290400 2.481374 2.432110 2.325503 2.668717 2.360989 2.709304 2.456450 2.813537 2.785217 2.836669 2.707313 2.666663 2.749464 2.903595 2.881754 2.958965 2.824182 2.879499 2.957071 3.120333 2.808173 2.857054 2.894304 2.993977 2.734395 2.893501 2.846784 2.759235 2.718611 2.749897 2.876887 2.750151 2.661774 2.747686 2.725997 2.711155 2.692595 2.842414 2.847272 2.806774 2.725681 2.727596 2.699009 2.811012 2.712705 2.728767 2.740591 2.834199 2.760683 2.905579 2.801606 2.807590 2.793884 2.863571 2.776116 2.776685 2.826568 2.976804 3.203225 2.919636 2.965801 3.237975 3.167072 3.756357 5.190052 5.047650 5.251379 57.406195 57.404701 57.412181 57.412145 57.382812 57.408864 57.404640 57.397744 57.389460 57.397223 57.404619 57.395863 57.400633 57.397502 57.390587 57.388673 57.392991 57.402109 57.386109 80.071359 105.847386 105.845005 105.841898 1.016460110583D+03 PT11521.700S Sun Dec 3 20:01:43 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13234 0.85941 0.94615 0.88239 1.13208 1.15978 1.14141 0.32014 0.35626 0.29969 1.13220 0.85957 0.93473 0.89534 0.99968 1.21634 1.26675 0.22807 0.45154 0.48870 1.13226 0.85948 0.94534 0.89469 1.11420 1.17333 1.18296 0.31383 0.40458 0.41440 1.15951 0.83081 0.83117 0.79161 0.91090 1.08692 0.97903 0.10758 0.32168 0.17421 1.17434 0.81386 0.72305 0.52870 0.85985 0.86443 0.86174 0.02532 0.03567 -0.02926 1.17433 0.81405 0.72141 0.66754 0.91650 0.85834 0.87421 0.22163 0.05804 0.14278 1.17438 0.81403 0.72821 0.45755 0.85845 0.85340 0.85450 -0.04844 -0.00453 -0.01350 1.17436 0.81379 0.75128 0.40391 0.90877 0.84515 0.84551 -0.15151 -0.11422 -0.11228 1.17426 0.81416 0.72697 0.70383 0.92389 0.92027 0.86798 0.22109 0.23915 0.15487 1.17421 0.81417 0.72352 0.72185 0.89660 0.91945 0.90867 0.21369 0.21006 0.19841 1.17426 0.81420 0.72714 0.69880 0.91957 0.87473 0.91789 0.23740 0.15414 0.23464 1.17424 0.81420 0.72596 0.69778 0.88272 0.92871 0.90728 0.16288 0.21689 0.21771 1.17422 0.81416 0.72368 0.71950 0.89440 0.92688 0.90260 0.18211 0.20858 0.20585 1.17426 0.81386 0.73892 0.58022 0.91593 0.87211 0.86796 0.23221 0.28700 0.27090 1.17425 0.81388 0.74253 0.37810 0.92116 0.85954 0.85425 -0.13852 -0.03635 -0.00557 1.17425 0.81392 0.74136 0.58463 0.92098 0.87124 0.87106 0.14408 0.21502 0.24306 1.17432 0.81406 0.72737 0.69545 0.83307 0.93577 0.87180 0.08950 0.25164 0.13608 1.17427 0.81381 0.75650 0.36862 0.79507 0.88935 0.90342 0.05848 0.15801 0.16970 1.17434 0.81384 0.76800 0.31588 0.97008 0.80137 0.79940 0.00923 0.10273 0.10021 1.17432 0.81418 0.73222 0.62147 0.92038 0.85120 0.86543 0.11774 0.11523 0.11914 1.17433 0.81419 0.73356 0.61437 0.81470 0.94412 0.87510 0.03851 0.21229 0.11829 1.17438 0.81415 0.74649 0.60571 0.76722 0.97134 0.86266 0.05471 0.22813 0.11097 1.17438 0.81414 0.74561 0.60486 0.92097 0.84233 0.83809 0.14247 0.13548 0.10953 0.51493 0.28810 0.51816 0.29080 0.51793 0.25920 0.51432 0.25714 0.51689 0.27149 0.51682 0.26618 0.51576 0.26376 0.51754 0.26695 0.51720 0.27187 0.51676 0.26768 0.51610 0.26834 0.51700 0.27330 0.51620 0.27337 0.51898 0.25902 0.51699 0.27667 0.51687 0.25021 0.51612 0.24573 0.52177 0.23613 0.51581 0.20797 0.51352 0.26331 0.50849 0.25776 0.51120 0.27395 0.50806 0.24972 0.51158 0.27016 0.51140 0.27846 0.51530 0.28536 0.51446 0.26197 0.51476 0.26397 0.51564 0.29007 0.44213 0.16514 0.46810 0.15084 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13243 0.85934 0.95095 0.90082 1.11119 1.13905 1.14953 0.32444 0.34703 0.32317 1.13229 0.85947 0.93773 0.91357 0.99308 1.20839 1.25071 0.24333 0.45141 0.48963 1.13230 0.85945 0.94741 0.90236 1.09493 1.18420 1.17609 0.29556 0.42917 0.42397 1.15944 0.83087 0.82032 0.79833 0.91433 1.09048 0.99478 0.12219 0.32581 0.20329 1.17439 0.81388 0.72136 0.55403 0.84874 0.85541 0.85456 0.03859 0.03936 -0.02040 1.17437 0.81406 0.72171 0.67671 0.91516 0.84951 0.86891 0.18713 0.05716 0.14376 1.17442 0.81403 0.72644 0.48157 0.85109 0.84628 0.84776 -0.02722 -0.00835 -0.00592 1.17440 0.81387 0.74996 0.42799 0.89788 0.83570 0.84383 -0.14944 -0.08770 -0.12078 1.17430 0.81419 0.72590 0.71156 0.91580 0.91571 0.85892 0.21540 0.24356 0.14998 1.17425 0.81421 0.72296 0.72655 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0.22066 0.11180 1.17440 0.81414 0.74285 0.62095 0.92675 0.81723 0.84646 0.14819 0.11860 0.11324 0.51371 0.29826 0.51759 0.29165 0.51345 0.27153 0.51059 0.26375 0.51165 0.28170 0.51170 0.27190 0.51227 0.26913 0.51430 0.27028 0.51202 0.28103 0.51152 0.27717 0.51138 0.27776 0.51170 0.28422 0.51127 0.28425 0.51572 0.25066 0.51147 0.29027 0.51176 0.27079 0.51306 0.25674 0.51786 0.24928 0.51455 0.21336 0.51253 0.26299 0.51087 0.25109 0.51068 0.26991 0.51012 0.24045 0.51245 0.26129 0.51070 0.27286 0.51114 0.28428 0.51463 0.25729 0.51480 0.25910 0.51166 0.28952 0.43061 0.15771 0.47117 0.14754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.237942 -0.479607 -0.445433 -0.259848 0.120065 -0.408473 0.299890 0.614309 -0.725327 -0.776496 -0.732140 -0.726960 -0.719142 -0.726299 0.408721 -0.569956 -0.505145 -0.104048 0.159534 -0.325305 -0.333524 -0.327382 -0.322805 0.188031 0.190759 0.215019 0.225661 0.206643 0.216398 0.218599 0.215420 0.206955 0.211317 0.210861 0.204086 0.204481 0.233620 0.198266 0.217448 0.230199 0.232858 0.272084 0.224478 0.238041 0.219415 0.249431 0.226257 0.216445 0.204577 0.228070 0.226103 0.198825 0.411675 0.381291 0.00000 6.33920118e-01 -9.19532551e-01 -1.10228119e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6113 -2.3372 -2.8017 3.9885 -136.5097 -152.4982 -139.4715 5.7592 -6.3201 -2.7370 6.3167 -9.6718 3.3550 5.7592 -6.3201 -2.7370 -4.9046 18.0520 3.1911 -2.6495 66.4326 -44.0066 32.5611 -0.5523 -1.7045 3.6158 -9350.9649 -2564.4755 -1279.6059 113.8586 -145.4421 -193.8862 -15.1178 81.3578 10.0192 -2048.9619 -1664.7668 -619.7513 44.7605 45.7399 -56.8296 0 -1021.679244 3.064E-9 1.35E-5 4.6963404,-7.1907214,2.4943811,4.2818152,-4.6988726,-2.0349034 C01 [X(C19H31N1O3)] 0.6339201 -0.9195326 -1.1022812 @ -0.000020172 -0.000001499 0.000015844 -0.000000124 -0.000010743 0.000009771 0.000004477 0.000004027 0.000028588 -0.000035532 -0.000033410 -0.000006014 0.000003261 0.000011935 0.000009225 0.000002599 0.000021756 -0.000013370 -0.000001729 0.000008773 -0.000014155 0.000002074 0.000007603 -0.000007094 0.000006891 0.000012456 -0.000001713 -0.000012099 -0.000013537 0.000000602 -0.000006641 -0.000004971 -0.000021257 -0.000008622 -0.000005111 -0.000024243 -0.000009096 0.000009956 -0.000005544 -0.000012646 -0.000007952 0.000015245 0.000001676 -0.000018527 -0.000007986 0.000000591 -0.000017441 0.000005584 -0.000018615 0.000025367 -0.000029616 -0.000017408 0.000017581 0.000046425 0.000000397 -0.000026034 -0.000007119 -0.000005134 0.000030395 0.000013863 0.000032018 0.000013565 -0.000000058 0.000028345 -0.000030195 -0.000009862 -0.000000201 -0.000026745 0.000007218 0.000002087 0.000008882 -0.000014139 0.000007604 0.000008973 -0.000008366 0.000005376 0.000015479 -0.000000585 0.000003280 0.000013020 0.000007780 0.000004063 0.000013992 0.000000414 0.000002392 0.000004109 0.000009527 0.000000136 0.000005979 0.000002745 -0.000003875 -0.000006692 0.000001341 -0.000005457 0.000000866 -0.000019349 -0.000001490 0.000003737 -0.000022338 -0.000003590 -0.000004762 -0.000022728 -0.000000867 0.000000898 -0.000009232 -0.000003587 -0.000005496 -0.000014372 0.000005159 0.000002439 -0.000004292 -0.000006412 -0.000005274 -0.000016079 -0.000000120 -0.000007379 -0.000010077 -0.000004713 -0.000007891 -0.000007037 0.000002926 0.000005625 -0.000000121 0.000001900 -0.000005153 0.000007174 0.000005015 0.000012552 0.000006712 0.000000626 0.000005437 0.000012733 -0.000001592 -0.000001671 -0.000009315 0.000001741 -0.000006522 0.000006641 0.000011045 -0.000001114 0.000019869 -0.000003089 0.000005623 0.000006518 -0.000010819 -0.000009541 0.000008637 -0.000009625 -0.000011598 0.000003203 0.000002919 0.000003794 0.000008589 0.000002208 0.000001562 0.000010587 0.000059416 0.000007379 0.000022890 0.000003031 -0.000014503 0.000018338 290.2081999999998 AuxInfo=1/0/N:11,12,13,9,10,20,21,22,23,14,16,17,6,15,8,19,18,7,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:54OOONCCCC3CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s14;s8;s4s15;s2s15;s3s16s18;s4;s4;s1s20;s1s21;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000223190 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:11,12,13,9,10,20,21,22,23,14,16,17,6,15,8,19,18,7,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:54OOONCCCC3CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s14;s8;s4s15;s2s15;s3s16s18;s4;s4;s1s20;s1s21;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2269.inp" -scrdir="/scratch/" chk=000223190-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223190 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000532 0.000090 0.074380 0.023226 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.599888e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2074.3544395560 292 676 292 88 88 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 54 54 54 1.00e+00 60 F C19H31NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:11,12,13,9,10,20,21,22,23,14,16,17,6,15,8,19,18,7,5,4,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:10.3,11.3,14.3,15.3,16.3,17.3/rA:54OOONCCCC3CCCCCC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s7;s7;s7;s8;s14;s8;s4s15;s2s15;s3s16s18;s4;s4;s1s20;s1s21;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4038043 0.1339471 0.1192661 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= 100257 LenC2= 17371 LenP2D= 53587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.93D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1021.20222674182 -1021.32571984351 -0.123493101686 -1021.63547800641 -0.309758162900 -1021.65866620783 -0.023188201419 -1021.67778726363 -0.019121055808 -1021.67948988119 -0.001702617551 -1021.67962269974 -0.000132818554 -1021.67963707929 -0.000014379548 -1021.67926517918 0.000371900112 -1021.67926950079 -0.000004321612 -1021.67926717216 0.000002328627 -1021.67927094991 -0.000003777746 -1021.67927101016 -0.000000060249 -1021.67927101292 -0.000000002760 -1021.67927101331 -0.000000000393 -1021.67927101338 -0.000000000069 -1021.67927101338 0.000000000001 -1021.67927101 17 1.016459923688e+03 -6.528284838168e+03 2.415791203911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278446 IEndB= 278446 NGot= 402653184 MDV= 402476935 LenX= 402476935 LenY= 402391230 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652348 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= 750000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.63D+02 8.69D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.04D+02 2.04D+00. 162 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.44D-01 3.96D-02. 162 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 7.91D-05 5.97D-04. 77 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 7.76D-09 1.13D-05. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 6.91D-13 1.26D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.17D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 732 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.969 -1.380 202.472 -1.420 14.002 192.310 435.916 -8.765 353.190 -8.798 68.229 354.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10743.600S Sun Dec 3 20:46:45 2017 -18.77513 -18.77170 -18.75737 -14.04093 -9.95871 -9.95590 -9.94855 -9.94838 -9.94814 -9.94651 -9.94275 -9.91257 -9.91028 -9.90515 -9.89961 -9.89147 -9.88771 -9.88301 -9.87634 -9.87487 -9.87441 -9.87118 -9.86723 -0.95932 -0.95010 -0.92967 -0.86942 -0.77261 -0.74175 -0.72067 -0.71568 -0.69856 -0.65516 -0.64482 -0.61576 -0.60878 -0.60290 -0.60231 -0.59851 -0.59558 -0.54928 -0.54114 -0.52866 -0.50255 -0.47977 -0.47050 -0.45654 -0.44795 -0.44107 -0.43679 -0.43585 -0.41939 -0.41186 -0.40691 -0.39493 -0.38718 -0.38421 -0.38252 -0.37630 -0.37102 -0.36255 -0.36018 -0.35672 -0.35106 -0.34223 -0.33995 -0.33728 -0.33362 -0.32959 -0.32551 -0.32301 -0.31129 -0.30735 -0.30607 -0.29920 -0.29177 -0.28495 -0.27982 -0.27833 -0.27392 -0.27043 -0.26263 -0.25781 -0.24672 -0.22395 -0.21412 -0.19704 -0.16602 -0.02588 -0.01258 0.03394 0.05181 0.06121 0.06743 0.07450 0.08555 0.08931 0.09586 0.10047 0.10285 0.10358 0.10920 0.11572 0.11788 0.12153 0.12319 0.12923 0.13322 0.13572 0.13925 0.14268 0.14332 0.14560 0.14946 0.15230 0.16071 0.16401 0.16538 0.16704 0.17252 0.17515 0.17742 0.17917 0.18320 0.18612 0.19126 0.19287 0.19800 0.20337 0.20536 0.20789 0.21431 0.21719 0.22608 0.22792 0.23483 0.24212 0.24818 0.25242 0.25507 0.25691 0.26586 0.27586 0.28101 0.28350 0.28750 0.29082 0.29732 0.30132 0.30418 0.30862 0.30929 0.32000 0.32310 0.33136 0.33476 0.34086 0.34933 0.35230 0.35867 0.36009 0.36333 0.36799 0.37426 0.38260 0.38845 0.39739 0.39874 0.40800 0.41205 0.41930 0.42287 0.42639 0.42736 0.43614 0.44432 0.44742 0.45697 0.46271 0.47271 0.47810 0.48806 0.49341 0.50922 0.51315 0.52281 0.54057 0.55017 0.56177 0.56733 0.57872 0.59280 0.60215 0.60798 0.61408 0.63526 0.65512 0.67326 0.67885 0.68450 0.69938 0.70449 0.71785 0.74713 0.75012 0.77792 0.78867 0.81204 0.81531 0.84753 0.85451 0.87492 0.87859 0.88263 0.89016 0.90458 0.91555 0.92018 0.93682 0.95228 0.95889 0.96863 0.99151 0.99974 1.00294 1.01067 1.01663 1.02803 1.03631 1.04325 1.05828 1.06273 1.06892 1.08478 1.09383 1.09528 1.10671 1.10955 1.11837 1.12779 1.13106 1.14279 1.15593 1.15922 1.16679 1.16968 1.18494 1.19657 1.20132 1.22298 1.23367 1.24367 1.25423 1.28590 1.28980 1.30017 1.31002 1.32643 1.35768 1.36546 1.40230 1.42902 1.46290 1.49722 1.52345 1.53017 1.68744 1.76902 1.81160 22.34559 22.46141 22.52076 22.53419 22.57605 22.58791 22.60006 22.62613 22.62970 22.65094 22.65536 22.65576 22.65991 22.68205 22.68824 22.72252 22.75080 22.76884 22.82654 31.50788 41.50732 41.54653 41.58827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.237978 -0.479610 -0.445438 -0.260079 0.120294 -0.408651 0.299891 0.614037 -0.725236 -0.776595 -0.732203 -0.726836 -0.719028 -0.726106 0.408645 -0.569990 -0.504893 -0.103975 0.159450 -0.325300 -0.333379 -0.327286 -0.322811 0.188038 0.190809 0.215002 0.225646 0.206619 0.216414 0.218609 0.215450 0.206957 0.211329 0.210875 0.204045 0.204465 0.233595 0.198243 0.217423 0.230178 0.232807 0.272059 0.224436 0.238012 0.219430 0.249450 0.226234 0.216422 0.204557 0.228050 0.226099 0.198823 0.411715 0.381286 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 O O O N C C C C C C C C C C C C C C C C C C C -0.237978 -0.067896 -0.064152 -0.260079 0.120294 -0.029804 0.299891 0.614037 -0.077969 -0.126122 -0.103042 -0.084731 -0.073184 -0.493300 0.408645 -0.297931 -0.042444 -0.103975 0.159450 0.143580 0.109277 0.105320 0.102111 0.00000 5.99327396e-01 9.51673691e-01 1.09435024e+00 2.77969161e+02 -1.37971034e+00 2.02471766e+02 -1.41964008e+00 1.40021544e+01 1.92309773e+02 -5.1251 -2.9629 -0.0008 -0.0007 0.0006 16.0486 22.6225 38.7510 46.3057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3645 38.6953 46.2714 62.1754 63.6626 70.4578 134.0007 135.7550 162.5934 179.0014 189.2535 204.0927 226.8205 234.4821 239.8364 247.0035 255.4490 256.8101 267.5757 273.2342 288.7846 293.1429 308.5770 319.5653 343.7247 355.9054 357.7695 366.0599 376.7055 409.2960 417.2551 431.7059 450.3016 453.9819 471.9029 493.0680 517.2152 528.2703 532.2849 538.5077 580.6747 604.5415 647.8914 665.3944 727.7919 733.2755 743.7680 773.7709 808.9599 814.5286 841.9150 860.1059 864.5935 884.7320 893.2369 898.0744 918.5855 923.3802 929.0265 937.0522 942.6931 977.1218 979.8610 993.0844 1004.8020 1013.9741 1024.2810 1026.9002 1032.6812 1050.8079 1079.4293 1088.4758 1094.8116 1114.4559 1116.9898 1126.8415 1143.8594 1152.2103 1185.8321 1194.1641 1196.8232 1211.6142 1214.2927 1219.4636 1240.0343 1250.6851 1260.2981 1271.4977 1279.5708 1294.9734 1310.6901 1321.5070 1336.6152 1340.3082 1342.3209 1353.6341 1362.6181 1369.2516 1371.3265 1373.4877 1376.4480 1378.7564 1397.3967 1402.7521 1446.5960 1448.9224 1451.8739 1452.6986 1456.0357 1458.0402 1458.4219 1462.5701 1464.7037 1465.8779 1468.7240 1471.3053 1479.2450 1482.0394 1487.2338 1489.0618 1496.7810 1498.4004 1502.9003 1615.2787 1633.0242 2395.9003 2931.5712 2937.0717 2943.2147 2950.5862 2952.2626 2959.7829 2960.7531 2968.4827 2969.4004 2975.0922 2980.1804 3001.0811 3006.2163 3041.3839 3052.7690 3055.1251 3058.4051 3058.5050 3063.6737 3065.9288 3068.6402 3076.0363 3082.6411 3085.6640 3087.4434 3092.4604 3096.7452 3112.2775 3176.5543 3483.3093 4.2260 4.0030 2.6938 5.1687 4.2328 3.2947 3.7156 4.7723 2.7616 2.6374 3.5989 1.3951 2.1293 2.0276 2.8011 1.6790 1.4917 2.0154 1.9080 1.1226 2.2451 2.5951 3.0204 2.9370 2.9554 2.4215 1.8999 1.6456 1.9515 1.9989 2.5814 2.4703 2.8082 4.4968 2.8413 2.8104 2.3045 2.3083 2.9620 2.0013 3.5763 2.3729 4.3564 3.9270 4.3225 3.2913 4.2535 3.5575 3.6454 2.9238 1.5903 1.6264 2.0174 1.6581 2.3109 2.3209 1.8755 1.7438 1.5817 1.2365 1.8272 1.7754 2.3414 2.3920 1.3955 3.1303 1.5660 2.0874 1.4126 1.8567 3.1630 2.0540 2.7816 1.9750 1.8650 2.5408 1.7494 1.4455 1.4357 2.4268 1.1596 2.9937 1.2427 2.8444 1.6708 3.0052 1.7036 1.4579 1.2769 1.3462 1.6112 1.3783 1.9226 1.4261 1.4370 1.4536 2.2272 1.6194 1.2774 1.3288 1.2047 1.2684 1.2208 1.2050 1.4849 1.1577 1.0930 1.0762 1.0939 1.0623 1.0882 1.0537 1.3503 1.1447 1.1253 1.0813 1.0707 1.0611 1.2275 1.8666 1.1040 1.6170 1.0718 4.1832 6.2225 1.0674 1.0663 1.0655 1.0650 1.0596 1.0665 1.0663 1.0352 1.0349 1.0370 1.0381 1.0362 1.1000 1.0985 1.0955 1.0995 1.0951 1.0990 1.0995 1.0996 1.0982 1.0995 1.0996 1.0994 1.0976 1.0956 1.0970 1.0955 1.0902 1.0902 1.0644 0.0012 0.0035 0.0034 0.0118 0.0101 0.0096 0.0393 0.0518 0.0430 0.0498 0.0759 0.0342 0.0645 0.0657 0.0949 0.0604 0.0574 0.0783 0.0805 0.0494 0.1103 0.1314 0.1694 0.1767 0.2057 0.1807 0.1433 0.1299 0.1632 0.1973 0.2648 0.2713 0.3355 0.5460 0.3728 0.4026 0.3632 0.3795 0.4945 0.3419 0.7105 0.5109 1.0774 1.0244 1.3490 1.0427 1.3863 1.2549 1.4056 1.1429 0.6641 0.7089 0.8885 0.7647 1.0863 1.1029 0.9324 0.8760 0.8043 0.6397 0.9567 0.9987 1.3245 1.3899 0.8301 1.8962 0.9680 1.2969 0.8876 1.2079 2.1714 1.4338 1.9644 1.4453 1.3710 1.9008 1.3486 1.1306 1.1895 2.0390 0.9786 2.5893 1.0796 2.4921 1.5137 2.7697 1.5942 1.3887 1.2318 1.3301 1.6308 1.4182 2.0237 1.5094 1.5255 1.5693 2.4365 1.7888 1.4154 1.4769 1.3448 1.4207 1.4045 1.3970 1.8308 1.4320 1.3575 1.3381 1.3664 1.3305 1.3638 1.3281 1.7068 1.4493 1.4302 1.3791 1.3804 1.3731 1.5996 2.4385 1.4573 2.1391 1.4264 6.4306 9.7768 3.6100 5.3993 5.4157 5.4354 5.4351 5.4768 5.5037 5.3468 5.3729 5.3873 5.4135 5.4221 5.8372 5.8492 5.9706 6.0374 6.0225 6.0568 6.0598 6.0807 6.0821 6.0999 6.1299 6.1555 6.1575 6.1531 6.1813 6.1899 6.2220 6.4814 7.6089 0.2699 0.2360 0.0247 1.1341 0.5139 0.3375 1.8257 1.8935 3.4923 2.0667 7.6031 0.1803 1.8980 3.0306 0.1287 1.1852 0.6591 1.6647 0.2213 0.0869 1.7510 1.7614 1.4208 3.5176 0.6041 9.7234 0.1359 0.3607 3.8647 0.7259 1.2109 16.1670 2.9695 15.5992 2.4965 1.9501 25.4687 39.0917 12.4543 72.4017 2.9137 1.8313 6.3425 3.5230 15.2560 12.4417 30.0832 21.8649 39.1723 10.2703 0.2590 24.9099 1.6122 8.2004 20.3442 13.0085 13.8310 5.0677 7.1448 0.2217 9.5029 7.0347 22.1681 6.9170 1.0803 13.1669 3.1029 16.9825 0.3265 36.0816 24.2069 27.7099 16.8209 7.9121 31.9651 10.1433 12.0766 27.6408 141.2538 4.5594 10.9380 68.0296 7.8275 57.6006 15.6504 10.2454 48.1111 13.4621 9.7718 5.6160 22.9574 13.7697 65.8610 30.7208 37.6520 16.0222 21.7408 17.7503 5.8638 2.7994 18.0826 35.7935 22.3818 14.8576 47.9331 11.3538 5.3422 5.9436 27.1617 3.8337 7.3466 0.2425 12.1702 4.8124 0.2791 12.9981 22.4864 18.6172 57.5583 117.2182 32.8499 105.1295 20.9620 27.5040 14.2478 1476.1658 20.5366 29.2019 33.0023 30.1426 45.6283 68.2114 47.7005 43.4999 45.4638 25.7419 31.2813 17.3815 30.2339 31.1968 5.1718 16.6094 29.9103 26.9076 33.2899 104.1768 73.4710 47.4960 49.7856 18.9329 32.2735 22.3702 36.0573 15.9501 3.0402 62.6948 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 0.07 -0.08 0.01 -0.05 0.07 0.03 -0.09 0.07 -0.04 0.02 -0.01 -0.01 -0.02 -0.04 0.02 -0.02 0.01 0.11 0.05 0.05 -0.01 -0.04 -0.01 -0.08 -0.08 -0.07 0.00 0.04 -0.12 0.14 0.02 0.12 0.14 0.12 -0.03 0.15 0.05 0.08 -0.02 -0.03 0.00 -0.01 -0.04 0.03 0.01 -0.06 0.02 -0.02 0.00 0.01 0.00 -0.06 0.05 0.01 -0.07 0.05 -0.09 -0.02 -0.04 -0.04 0.09 -0.03 -0.11 -0.01 -0.06 -0.06 0.11 -0.05 -0.01 -0.02 -0.04 -0.01 -0.06 0.08 -0.08 -0.13 -0.03 -0.11 -0.09 -0.11 -0.08 -0.06 -0.10 -0.05 0.03 -0.15 -0.01 0.06 -0.15 0.06 0.08 -0.11 0.13 -0.03 0.17 0.11 0.01 0.09 0.20 0.06 0.14 0.11 0.12 -0.06 0.20 0.16 0.00 0.12 0.14 -0.07 0.19 0.08 0.10 0.13 0.01 0.12 0.13 0.07 0.05 -0.03 -0.02 -0.01 0.02 -0.07 0.01 -0.04 0.00 0.00 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