Gaussian 09 GINC-KIMIK2021 CBGUSER 000205992 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,19,18,17,15,13,12,10,9,11,7,8,14,20,6,5,16,4,3,2,1/CRV:15.3,18.3,19.1,20.1/rA:54OOO1O1CCCCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s7;s9;s8;s10;s12;s11;s13;s1s3s14;s15;s17;s18;s2s4;s19;s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28602.inp" -scrdir="/scratch/" chk=000205992.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 000205992 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 5 16 6 20 16 20 6 8 23 7 24 9 25 26 11 27 28 10 29 30 12 31 32 14 33 34 13 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 21 47 48 22 49 50 51 52 53 54 1.4577 1.3812 1.4683 1.378 1.208 1.209 1.5492 1.5257 1.1137 1.5281 1.1157 1.5335 1.1148 1.108 1.5276 1.108 1.1132 1.5339 1.1073 1.1089 1.5347 1.1078 1.107 1.5268 1.1087 1.1079 1.5347 1.1072 1.1069 1.5347 1.107 1.1073 1.5025 1.1121 1.1141 1.5347 1.1071 1.107 1.5345 1.1072 1.107 1.5352 1.1068 1.1069 1.5271 1.1076 1.1076 1.4875 1.0959 1.0957 1.0959 1.1022 1.1011 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 5 6 1 1 1 6 6 8 2 2 2 5 5 7 6 6 6 9 9 25 5 5 5 11 11 27 7 7 7 10 10 29 9 9 9 12 12 31 8 8 8 14 14 33 10 10 10 13 13 35 12 12 12 15 15 37 11 11 11 16 16 39 13 13 13 17 17 41 1 1 3 15 15 15 18 18 43 17 17 17 19 19 45 18 18 18 21 21 47 2 2 4 19 19 19 49 49 50 20 20 20 52 52 53 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 20 6 8 23 8 23 23 5 7 24 7 24 24 9 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 3 14 14 18 43 44 43 44 44 19 45 46 45 46 46 21 47 48 47 48 48 4 22 22 49 50 51 50 51 51 52 53 54 53 54 54 123.7902 118.5482 101.9652 113.8263 103.7673 112.9316 111.7202 111.8997 106.5562 105.6762 109.0194 113.499 110.4863 111.2946 113.537 107.8007 109.1814 110.0355 109.7394 106.2754 110.3104 109.4341 110.8387 110.7612 110.3922 104.9875 111.2678 109.9484 109.3717 109.8481 110.275 105.9933 111.3416 109.8615 110.0064 109.8464 109.8544 105.781 109.7816 110.5001 110.3582 110.2699 110.0102 105.8597 111.3956 109.8612 109.9052 109.8145 109.8726 105.8417 111.4436 109.9033 109.8486 109.8763 109.854 105.7585 113.4161 110.8746 110.5077 108.8428 107.9823 104.8197 111.4318 109.8658 109.8957 109.8347 109.8585 105.8004 113.9993 120.4163 125.5772 111.4464 109.8468 109.8735 109.8664 109.88 105.7717 111.489 109.9687 109.9519 109.783 109.7702 105.7165 111.7249 109.8615 109.8475 109.712 109.7034 105.8208 121.8026 108.9037 129.2915 111.6135 111.1808 111.6003 107.4279 107.3756 107.4144 112.5405 111.0133 110.5329 108.133 107.4176 106.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 16 16 16 5 5 20 20 20 6 6 1 1 1 8 8 8 23 23 23 1 1 1 6 6 6 23 23 23 2 2 2 5 5 5 24 24 24 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 11 11 39 39 40 40 13 13 13 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 16 16 6 6 6 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 6 8 23 3 14 5 7 24 4 22 2 7 24 2 7 24 2 7 24 11 27 28 11 27 28 11 27 28 9 25 26 9 25 26 9 25 26 10 29 30 10 29 30 10 29 30 14 33 34 14 33 34 14 33 34 12 31 32 12 31 32 12 31 32 13 35 36 13 35 36 13 35 36 16 39 40 16 39 40 16 39 40 15 37 38 15 37 38 15 37 38 17 41 42 17 41 42 17 41 42 1 3 1 3 1 3 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 21 47 48 21 47 48 21 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 -138.0954 -16.1591 105.7108 -178.0459 2.8799 -100.359 138.6115 18.8948 4.7176 -175.7739 -176.271 -60.3817 65.4344 61.1794 177.0687 -57.1152 -66.0112 49.878 175.6941 44.805 166.9049 -77.7718 160.4572 -77.4429 37.8804 -72.4469 49.653 164.9762 49.5099 171.6734 -73.2808 -66.8973 55.2662 170.3119 167.7175 -70.119 44.9267 -176.6249 61.446 -54.5504 62.4597 -59.4695 -175.4658 -54.142 -176.0711 67.9325 -60.7674 61.0715 177.8109 177.9188 -60.2424 56.4971 62.071 -176.0901 -59.3507 -179.9375 -58.0205 58.0359 -57.9502 63.9668 -179.9767 58.5129 -179.5701 -63.5136 -179.8763 58.2112 -57.8599 58.198 -63.7145 -179.7857 -57.7618 -179.6743 64.2546 47.5473 170.3562 -73.8643 -74.429 48.3799 164.1595 169.1775 -68.0136 47.7659 179.9449 57.8929 -58.0692 -58.1156 179.8325 63.8704 57.9096 -64.1423 179.8956 179.9647 57.9992 -58.0191 -57.9677 -179.9332 64.0485 57.9819 -63.9837 179.998 -19.0654 161.9745 -142.9887 38.0512 103.751 -75.2091 179.9545 -58.0431 57.9166 -58.062 63.9403 179.9 57.9168 179.9191 -64.1212 179.9752 -58.0153 57.9936 57.9842 179.9936 -63.9974 -57.9906 64.0188 -179.9722 179.9839 57.9799 -58.0327 57.8674 -64.1367 179.8508 -57.9295 -179.9336 64.0539 -60.0677 179.9971 60.0879 62.0223 -57.913 -177.8221 177.8661 57.9309 -61.9783 -4.7586 -126.1177 115.3425 174.7017 53.3426 -65.1972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 324 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= 19306 NPrTT= 95824 LenC2= 14163 LenP2D= 42831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.16D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00103 0.00157 0.00255 0.00297 0.00301 0.00305 0.00309 0.00317 0.00354 0.00378 0.00426 0.00556 0.00617 0.00720 0.00760 0.02055 0.02553 0.02828 0.03278 0.03388 0.03398 0.03408 0.03415 0.03427 0.03466 0.03580 0.03694 0.03925 0.04023 0.04219 0.04351 0.04618 0.04735 0.04755 0.04768 0.04769 0.04773 0.04777 0.04800 0.04810 0.04840 0.04854 0.05007 0.05161 0.05427 0.05485 0.05563 0.05818 0.06866 0.07414 0.07795 0.07889 0.07919 0.08105 0.08166 0.08336 0.08403 0.08413 0.08426 0.08438 0.08443 0.08458 0.08479 0.08825 0.09925 0.10384 0.12110 0.12234 0.12265 0.12273 0.12281 0.12288 0.12305 0.12339 0.12387 0.12543 0.15238 0.15673 0.15971 0.16012 0.16118 0.16286 0.16698 0.17086 0.18023 0.18937 0.20996 0.21518 0.21861 0.21905 0.21907 0.21922 0.21989 0.22044 0.22369 0.22478 0.23016 0.24592 0.25206 0.25770 0.27280 0.27982 0.28776 0.28851 0.28947 0.28988 0.28998 0.29016 0.29032 0.29052 0.29120 0.29226 0.29564 0.30200 0.31288 0.31550 0.32062 0.32176 0.32231 0.32288 0.32303 0.32438 0.32668 0.32774 0.32805 0.32823 0.32829 0.32844 0.32860 0.32880 0.32888 0.32893 0.32901 0.32904 0.32914 0.32917 0.32921 0.32925 0.32935 0.32954 0.33005 0.33047 0.33318 0.33495 0.33590 0.33961 0.34146 0.34165 0.34236 0.35771 0.38056 0.46827 0.50390 0.91942 1.00730 RFO step: Lambda=-9.82013067D-09. 1 2 0.00087994 0.00000077 0.00000055 0.00000006 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 A104 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 2.84090 2.66043 2.84282 2.65412 2.35472 2.36384 2.91883 2.89734 2.09243 2.90137 2.09086 2.92041 2.09047 2.09430 2.91241 2.08773 2.09216 2.91999 2.09447 2.09408 2.91952 2.09793 2.09846 2.91454 2.09377 2.08749 2.92011 2.09771 2.09848 2.91995 2.09832 2.09825 2.89019 2.08541 2.09522 2.92043 2.09799 2.09851 2.92016 2.09841 2.09834 2.92129 2.09856 2.09821 2.91784 2.09636 2.09636 2.85978 2.09117 2.08946 2.09103 2.08311 2.07799 2.08799 2.14925 2.05578 1.81756 1.96439 1.84804 1.99467 1.91377 1.91778 1.84842 1.88006 1.88297 2.01089 1.90624 1.92947 2.01799 1.87179 1.87608 1.91027 1.91283 1.86895 1.91431 1.88963 1.92380 1.93261 1.93076 1.87196 1.95311 1.91283 1.91432 1.89889 1.91176 1.87104 1.97901 1.90664 1.90630 1.90471 1.90837 1.85471 1.91480 1.91243 1.93370 1.92036 1.91570 1.86637 1.97497 1.90560 1.90972 1.90736 1.90767 1.85466 1.98083 1.90646 1.90586 1.90750 1.90558 1.85328 2.00702 1.96128 1.91724 1.86594 1.84863 1.85430 1.97696 1.90643 1.90856 1.90712 1.90704 1.85368 2.05451 2.07376 2.15374 1.98038 1.90621 1.90666 1.90610 1.90694 1.85325 1.97784 1.90891 1.90799 1.90581 1.90575 1.85341 1.97287 1.90496 1.90459 1.91211 1.91162 1.85387 2.15865 1.91997 2.20444 1.93711 1.94725 1.93654 1.88131 1.87753 1.88130 1.93336 1.91572 1.91103 1.92767 1.87367 1.90167 -2.62155 -0.45170 1.64386 -3.01801 0.17399 -1.91635 2.20635 0.12306 0.06652 -3.05920 -3.01482 -0.93879 1.24469 1.11814 -3.08902 -0.90554 -1.04376 1.03226 -3.06744 0.89373 3.00432 -1.23623 2.96238 -1.21021 0.83243 -1.16105 0.94954 2.99218 1.09661 -3.05060 -1.04600 -0.96176 1.17422 -3.10437 -3.13314 -0.99716 1.00744 -3.00321 1.17186 -0.87780 1.16459 -0.94353 -2.99319 -0.88018 -2.98829 1.24524 -1.07986 1.03019 3.08543 3.11890 -1.05423 1.00101 1.04593 -3.12720 -1.07196 -3.07346 -0.94502 1.07684 -0.95727 1.17116 -3.09016 1.08285 -3.07190 -1.05004 -3.10751 1.04734 -0.97579 1.04617 -1.08217 -3.10530 -0.97577 -3.10411 1.15595 0.80609 2.94607 -1.27681 -1.29917 0.84081 2.90112 2.93476 -1.20845 0.85186 -3.10349 1.04655 -0.97326 -0.97614 -3.10928 1.15409 1.04683 -1.08631 -3.10613 -3.12526 1.02794 -0.99382 -0.99269 -3.12267 1.13874 1.02754 -1.10244 -3.12421 -0.35479 2.84026 -2.54513 0.64991 1.76583 -1.32231 -3.12417 -0.99332 1.02676 -0.99457 1.13628 -3.12683 1.02674 -3.12560 -1.10552 -3.13733 -1.00662 1.01590 1.01495 -3.13753 -1.11501 -1.00522 1.12549 -3.13518 -3.13847 1.01216 -1.00682 1.01227 -1.12028 -3.13926 -1.00727 -3.13982 1.12439 -1.04584 3.13885 1.04075 1.08271 -1.01579 -3.11389 3.10963 1.01113 -1.08696 -0.78755 -2.92085 1.27557 2.37044 0.23714 -1.84963 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00006 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00005 -0.00008 0.00004 -0.00001 -0.00005 0.00019 0.00018 0.00011 -0.00017 -0.00025 -0.00011 -0.00024 -0.00019 0.00002 0.00002 -0.00026 -0.00019 -0.00017 -0.00023 -0.00016 -0.00014 -0.00027 -0.00020 -0.00018 -0.00003 -0.00001 -0.00003 -0.00009 -0.00006 -0.00008 0.00003 0.00005 0.00003 -0.00009 -0.00003 -0.00008 -0.00019 -0.00013 -0.00018 -0.00019 -0.00013 -0.00018 -0.00005 -0.00003 -0.00004 -0.00012 -0.00010 -0.00011 -0.00007 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00029 -0.00028 -0.00030 -0.00028 -0.00028 -0.00029 -0.00031 -0.00030 -0.00032 -0.00070 -0.00066 -0.00068 -0.00070 -0.00066 -0.00069 -0.00069 -0.00065 -0.00068 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00019 -0.00024 -0.00023 -0.00023 -0.00027 -0.00026 -0.00021 -0.00026 -0.00025 -0.00027 -0.00023 -0.00025 -0.00022 -0.00019 -0.00021 -0.00022 -0.00019 -0.00021 0.00015 0.00006 0.00017 0.00009 0.00017 0.00009 0.00040 0.00037 0.00033 0.00036 0.00033 0.00030 0.00037 0.00034 0.00031 0.00020 0.00021 0.00021 0.00023 0.00024 0.00024 0.00025 0.00026 0.00026 0.00053 0.00047 0.00051 0.00050 0.00044 0.00048 0.00052 0.00046 0.00050 0.00020 0.00020 0.00021 0.00024 0.00024 0.00025 0.00021 0.00021 0.00021 0.00259 0.00248 0.00255 0.00260 0.00248 0.00256 2.84097 2.66042 2.84287 2.65405 2.35472 2.36384 2.91882 2.89732 2.09243 2.90139 2.09086 2.92042 2.09048 2.09430 2.91240 2.08773 2.09217 2.91999 2.09446 2.09408 2.91952 2.09793 2.09846 2.91454 2.09377 2.08749 2.92013 2.09771 2.09848 2.91996 2.09832 2.09825 2.89019 2.08541 2.09522 2.92043 2.09799 2.09851 2.92016 2.09841 2.09833 2.92129 2.09856 2.09820 2.91782 2.09635 2.09637 2.85977 2.09118 2.08946 2.09103 2.08311 2.07798 2.08802 2.14928 2.05571 1.81751 1.96438 1.84801 1.99469 1.91387 1.91774 1.84846 1.88005 1.88290 2.01099 1.90618 1.92946 2.01806 1.87180 1.87605 1.91027 1.91281 1.86891 1.91430 1.88963 1.92381 1.93264 1.93076 1.87195 1.95311 1.91284 1.91433 1.89887 1.91177 1.87103 1.97903 1.90663 1.90629 1.90470 1.90836 1.85471 1.91480 1.91243 1.93371 1.92037 1.91570 1.86636 1.97495 1.90559 1.90974 1.90734 1.90767 1.85467 1.98086 1.90647 1.90582 1.90752 1.90556 1.85329 2.00703 1.96126 1.91725 1.86593 1.84865 1.85429 1.97694 1.90642 1.90858 1.90711 1.90705 1.85369 2.05454 2.07375 2.15372 1.98042 1.90618 1.90666 1.90607 1.90697 1.85323 1.97783 1.90895 1.90799 1.90580 1.90575 1.85340 1.97292 1.90495 1.90458 1.91215 1.91159 1.85384 2.15863 1.92001 2.20442 1.93717 1.94725 1.93653 1.88128 1.87751 1.88130 1.93339 1.91577 1.91095 1.92771 1.87365 1.90162 -2.62136 -0.45152 1.64397 -3.01818 0.17374 -1.91646 2.20610 0.12287 0.06654 -3.05918 -3.01508 -0.93899 1.24452 1.11791 -3.08919 -0.90568 -1.04403 1.03206 -3.06762 0.89369 3.00431 -1.23625 2.96230 -1.21027 0.83235 -1.16102 0.94959 2.99221 1.09652 -3.05063 -1.04608 -0.96195 1.17408 -3.10455 -3.13332 -0.99729 1.00726 -3.00326 1.17183 -0.87784 1.16447 -0.94363 -2.99329 -0.88024 -2.98834 1.24519 -1.07993 1.03013 3.08537 3.11883 -1.05429 1.00094 1.04587 -3.12726 -1.07203 -3.07374 -0.94530 1.07654 -0.95756 1.17088 -3.09046 1.08254 -3.07220 -1.05036 -3.10820 1.04668 -0.97647 1.04547 -1.08283 -3.10598 -0.97646 -3.10476 1.15527 0.80610 2.94605 -1.27684 -1.29916 0.84080 2.90109 2.93478 -1.20845 0.85184 -3.10369 1.04631 -0.97349 -0.97636 -3.10955 1.15383 1.04661 -1.08658 -3.10638 -3.12552 1.02771 -0.99407 -0.99291 -3.12286 1.13854 1.02732 -1.10263 -3.12442 -0.35464 2.84032 -2.54496 0.65000 1.76600 -1.32222 -3.12377 -0.99295 1.02709 -0.99421 1.13662 -3.12653 1.02711 -3.12526 -1.10522 -3.13713 -1.00641 1.01611 1.01518 -3.13729 -1.11477 -1.00497 1.12575 -3.13492 -3.13794 1.01263 -1.00630 1.01277 -1.11984 -3.13878 -1.00675 -3.13936 1.12489 -1.04564 3.13905 1.04096 1.08295 -1.01555 -3.11364 3.10984 1.01134 -1.08675 -0.78495 -2.91837 1.27812 2.37303 0.23962 -1.84707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.004121 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.917271e-08 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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 5 16 6 20 16 20 6 8 23 7 24 9 25 26 11 27 28 10 29 30 12 31 32 14 33 34 13 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 21 47 48 22 49 50 51 52 53 54 1.5033 1.4078 1.5044 1.4045 1.2461 1.2509 1.5446 1.5332 1.1073 1.5353 1.1064 1.5454 1.1062 1.1083 1.5412 1.1048 1.1071 1.5452 1.1083 1.1081 1.5449 1.1102 1.1105 1.5423 1.108 1.1047 1.5453 1.1101 1.1105 1.5452 1.1104 1.1103 1.5294 1.1036 1.1087 1.5454 1.1102 1.1105 1.5453 1.1104 1.1104 1.5459 1.1105 1.1103 1.5441 1.1093 1.1093 1.5133 1.1066 1.1057 1.1065 1.1023 1.0996 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 5 6 1 1 1 6 6 8 2 2 2 5 5 7 6 6 6 9 9 25 5 5 5 11 11 27 7 7 7 10 10 29 9 9 9 12 12 31 8 8 8 14 14 33 10 10 10 13 13 35 12 12 12 15 15 37 11 11 11 16 16 39 13 13 13 17 17 41 1 1 3 15 15 15 18 18 43 17 17 17 19 19 45 18 18 18 21 21 47 2 2 4 19 19 19 49 49 50 20 20 20 52 52 53 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 20 6 8 23 8 23 23 5 7 24 7 24 24 9 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 3 14 14 18 43 44 43 44 44 19 45 46 45 46 46 21 47 48 47 48 48 4 22 22 49 50 51 50 51 51 52 53 54 53 54 54 123.1429 117.7877 104.1384 112.5513 105.8847 114.2862 109.651 109.8807 105.9066 107.7197 107.8864 115.2154 109.2196 110.5503 115.6225 107.2456 107.4916 109.4502 109.5971 107.083 109.6821 108.2679 110.2256 110.7304 110.6246 107.2557 111.9052 109.5971 109.6823 108.7986 109.5359 107.2027 113.3887 109.2424 109.2229 109.1316 109.3413 106.2671 109.71 109.5742 110.7926 110.0285 109.7617 106.9354 113.1573 109.1828 109.4188 109.2837 109.3013 106.2642 113.4931 109.2322 109.1978 109.2917 109.1817 106.1854 114.9938 112.3728 109.85 106.9104 105.9184 106.2436 113.2717 109.2303 109.3523 109.2697 109.2654 106.208 117.7146 118.8176 123.4001 113.4675 109.2178 109.2437 109.2114 109.2595 106.1834 113.3218 109.3727 109.3197 109.1948 109.1912 106.1927 113.0374 109.1464 109.1251 109.5558 109.5277 106.2188 123.6816 110.0062 126.3052 110.988 111.569 110.9557 107.7911 107.5746 107.7903 110.7731 109.7625 109.4937 110.4474 107.3531 108.9578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 16 16 16 5 5 20 20 20 6 6 1 1 1 8 8 8 23 23 23 1 1 1 6 6 6 23 23 23 2 2 2 5 5 5 24 24 24 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 11 11 39 39 40 40 13 13 13 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 5 5 5 16 16 6 6 6 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 6 8 23 3 14 5 7 24 4 22 2 7 24 2 7 24 2 7 24 11 27 28 11 27 28 11 27 28 9 25 26 9 25 26 9 25 26 10 29 30 10 29 30 10 29 30 14 33 34 14 33 34 14 33 34 12 31 32 12 31 32 12 31 32 13 35 36 13 35 36 13 35 36 16 39 40 16 39 40 16 39 40 15 37 38 15 37 38 15 37 38 17 41 42 17 41 42 17 41 42 1 3 1 3 1 3 18 43 44 18 43 44 18 43 44 19 45 46 19 45 46 19 45 46 21 47 48 21 47 48 21 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 -150.2039 -25.8806 94.1861 -172.9192 9.9688 -109.7988 126.4143 7.051 3.8111 -175.2794 -172.7363 -53.7888 71.3154 64.0647 -176.9879 -51.8836 -59.8032 59.1443 -175.7515 51.2068 172.1349 -70.8306 169.732 -69.3399 47.6946 -66.5234 54.4047 171.4392 62.831 -174.7865 -59.9315 -55.1049 67.2776 -177.8675 -179.5155 -57.133 57.7219 -172.0712 67.1427 -50.2942 66.7259 -54.0601 -171.497 -50.4303 -171.2164 71.3468 -61.8716 59.0257 176.7823 178.7 -60.4027 57.3539 59.9272 -179.1754 -61.4188 -176.0961 -54.1459 61.6982 -54.8477 67.1026 -177.0533 62.0428 -176.007 -60.1629 -178.047 60.008 -55.9085 59.941 -62.004 -177.9205 -55.9072 -177.8523 66.2312 46.1857 168.7971 -73.1558 -74.4368 48.1746 166.2217 168.1496 -69.2391 48.808 -177.8171 59.9629 -55.7638 -55.9286 -178.1486 66.1247 59.9789 -62.2412 -177.9679 -179.0641 58.8969 -56.9419 -56.877 -178.9161 65.2452 58.8737 -63.1653 -179.0041 -20.3281 162.7346 -145.8255 37.2372 101.1746 -75.7627 -179.0016 -56.9129 58.8289 -56.9845 65.1042 -179.154 58.8277 -179.0836 -63.3418 -179.7556 -57.675 58.2069 58.1522 -179.7672 -63.8853 -57.5949 64.4857 -179.6323 -179.8212 57.9926 -57.6864 57.999 -64.1871 -179.8662 -57.7121 -179.8983 64.4227 -59.9222 179.8428 59.6308 62.0345 -58.2006 -178.4126 178.1688 57.9337 -62.2783 -45.1232 -167.3522 73.0849 135.8159 13.5869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 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0.00425 0.00003 -0.00001 -0.00001 0.00000 -0.00029 -0.00001 0.00000 -0.00007 -0.00002 -0.00004 -0.00032 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00420 -0.00043 0.00157 -0.00032 -0.01401 0.02003 0.01142 -0.01805 0.07602 0.04485 -0.03974 0.03165 -0.00292 -0.04498 -0.02357 -0.03866 0.02975 -0.00165 -0.00492 0.00757 -0.00820 0.04647 -0.04730 -0.04872 0.07810 0.01118 -0.05551 0.02428 -0.04324 -0.00423 -0.10683 -0.06483 0.02676 -0.00139 0.01657 0.07571 -0.04138 -0.03980 0.08598 -0.07886 -0.11949 0.04424 -0.03861 0.08708 -0.00698 -0.00261 0.00362 0.01833 -0.02274 0.00701 -0.01269 0.00640 0.00200 0.00766 0.01007 0.00795 -0.00803 0.00107 0.00185 -0.00769 -0.00304 -0.00097 0.00613 -0.00179 -0.10550 0.00079 0.02190 -0.03198 0.01053 -0.00491 -0.00001 0.00542 0.00644 -0.00672 0.00006 -0.00177 -0.00655 -0.00117 0.01421 0.01731 0.00879 -0.04451 0.01763 0.01489 -0.05699 0.04420 -0.00828 0.01105 -0.02890 -0.00822 0.02876 -0.00245 -0.02461 -0.09018 -0.03545 0.00497 -0.02767 0.01416 0.00499 -0.01164 -0.00391 0.00620 -0.00073 0.00571 0.00253 0.02164 0.01780 0.02549 -0.03289 -0.02597 0.00341 0.00498 -0.01554 0.01284 0.01516 0.02565 -0.01052 0.05017 -0.01074 0.04126 -0.01603 -0.03236 0.01102 0.00614 0.01917 0.00066 -0.00639 0.00169 0.00263 -0.01001 -0.00085 -0.01411 0.01292 -0.00259 0.01360 -0.01207 0.00907 -0.00412 -0.01201 -0.00050 -0.00331 -0.01238 -0.01649 -0.00715 0.00960 -0.01135 0.01041 0.00453 0.00340 0.02228 -0.00054 0.00150 -0.00804 -0.00729 -0.02147 -0.01829 0.08898 -0.02106 0.03684 -0.03696 -0.04600 -0.03261 0.01963 -0.01852 -0.13761 0.04052 0.00702 0.06530 0.03222 -0.02339 -0.04244 -0.04179 -0.05420 0.01902 -0.00787 -0.00917 0.05363 0.11193 -0.02752 0.02852 0.19580 0.08997 -0.04631 -0.00174 0.16301 0.00047 -0.04660 0.18126 -0.05646 0.17747 -0.08831 0.12582 0.08671 -0.03279 -0.08648 0.00221 -0.04069 -0.17399 0.19943 -0.25181 -0.05151 0.13313 -0.43902 0.08135 -0.10054 0.41747 0.65013 0.13898 -0.33084 -0.05690 -0.04551 0.30632 -0.27129 0.54054 0.14942 0.09028 0.15556 -0.15113 0.15265 -0.13951 0.04367 -0.03289 -0.02589 -0.46824 0.30646 0.13025 0.00515 0.15299 -0.20545 0.04017 -0.00691 0.04802 0.01252 0.05073 -0.00731 0.01488 0.04977 0.05810 -0.02566 0.01772 0.01793 -0.00790 0.00094 -0.00064 -0.00152 0.00005 -0.00116 0.00485 0.00572 0.00216 -0.00078 -0.00123 -0.00096 -0.00072 -0.00064 -0.00025 -0.00046 -0.00004 0.00047 0.00319 -0.00016 -0.00015 -0.00018 -0.00002 0.00013 0.00001 0.00099 0.00005 0.00011 0.00016 0.00003 0.00013 0.00375 -0.00024 -0.00008 -0.00001 0.00000 0.00006 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.01348 0.00150 -0.00697 0.00138 0.00046 0.00080 0.00071 -0.00176 0.00835 0.00574 -0.00679 0.00640 -0.00284 -0.01644 -0.01002 -0.01483 0.01359 0.00034 -0.00314 0.00370 -0.00559 0.02761 -0.02264 -0.02280 0.04337 0.00352 -0.03484 0.02026 -0.01130 -0.00971 -0.06587 -0.03408 0.01092 0.00730 0.00518 0.05812 -0.04081 -0.03024 0.06676 -0.05815 -0.08359 0.03331 -0.02625 0.06109 -0.00065 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0.15253 -0.13485 -0.59670 0.19315 0.03496 0.31827 0.11041 -0.00659 -0.05320 -0.06152 -0.38063 -0.12172 -0.00783 0.01257 0.19882 0.01254 0.00179 -0.08956 -0.41014 -0.11210 0.35932 0.12172 -0.92323 0.65085 -0.29403 -0.53339 -0.29465 -0.27432 0.16046 0.05739 -0.19120 0.13118 0.17902 -0.05138 -0.10108 0.22713 -0.54083 0.31952 0.11026 -0.20461 0.72648 -0.02665 0.11549 -0.97499 -1.25392 -0.17522 0.66165 0.13807 0.13100 -0.49673 0.38629 -0.96137 -0.22390 -0.21327 -0.20767 0.18445 -0.28712 0.28411 -0.05504 0.07578 -0.02607 0.31204 -0.21340 -0.12696 0.10219 -0.01996 0.01068 -0.05206 0.13999 -0.12911 -0.02775 0.06292 0.04474 -0.03998 -0.07511 -0.19628 0.06077 0.02998 -0.09678 0.04936 0.00279 0.00577 0.00969 0.00159 0.00617 -0.09483 -0.07654 -0.02681 -0.00160 0.01249 0.02090 0.00634 0.00412 -0.00034 0.00202 0.00475 0.00160 -0.02051 -0.00316 -0.00314 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 O 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.1326 2.9672 -4.0255 5.0026 -136.6221 -142.3190 -136.3428 3.0012 -18.3183 6.5264 1.8059 -3.8910 2.0851 3.0012 -18.3183 6.5264 151.1751 83.5605 14.1384 -17.7034 -28.0951 -56.9455 31.1924 17.2773 -44.3823 23.5818 -19890.4215 -2544.6153 -766.0567 -445.5111 -390.6604 141.2279 185.0826 -6.9921 138.9831 -3880.3090 -3432.2038 -563.8244 128.4622 -193.2228 32.1117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,19,18,17,15,13,12,10,9,11,7,8,14,20,6,5,16,4,3,2,1/CRV:15.3,18.3,19.1,20.1/rA:54OOO1O1CCCCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s7;s9;s8;s10;s12;s11;s13;s1s3s14;s15;s17;s18;s2s4;s19;s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3850678 0.0682228 0.0605723 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= 265 265 265 266 266 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 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 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= 19306 NPrTT= 95824 LenC2= 14018 LenP2D= 42284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.18D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 262 262 263 264 264 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1004.08046235329 -1004.09636988060 -0.015907527305 -1004.47102294877 -0.374653068166 -1003.10111721321 1.369905735551 -1004.57101329201 -1.469896078798 -1004.69831293536 -0.127299643350 -1004.70233635382 -0.004023418456 -1004.70289636226 -0.000560008436 -1004.70304205605 -0.000145693790 -1004.70304749075 -0.000005434705 -1004.70350186977 -0.000454379024 -1004.70350204413 -0.000000174360 -1004.70350217914 -0.000000135003 -1004.70350228979 -0.000000110650 -1004.70350233028 -0.000000040489 -1004.70350233102 -0.000000000744 -1004.70350233106 -0.000000000042 -1004.70350233106 0.000000000000 -1004.70350233 18 1.000566489770e+03 -5.906665538220e+03 2.119297155638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21868143e-02 1.16736960e+00 -1.58376254e+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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004012847 0.002699482 0.000837184 -0.015875850 0.000234394 -0.006415919 0.005340958 -0.054895457 0.040992229 0.061388402 0.004315420 0.030877588 -0.006009668 0.011269789 0.000183058 -0.002825057 -0.004167310 0.001389418 0.001837051 -0.007273387 0.007853504 0.005882620 0.008891157 -0.002914973 0.000793469 0.002511066 0.001122665 0.002143146 -0.001177001 -0.005293013 0.005285767 0.001370857 -0.012077657 -0.000341550 -0.000679154 0.006593614 0.000715595 0.000283274 -0.006584346 0.015240409 -0.004805318 -0.006396014 -0.000664418 -0.000699329 0.006753596 0.000711180 0.021902508 -0.018828281 0.000479588 0.000427403 -0.006480588 -0.001838039 -0.000712115 0.006023684 -0.001045739 -0.000150048 -0.000691724 -0.042997627 0.000860430 -0.023846682 -0.005922572 -0.000743047 0.001640215 -0.005286653 0.017247724 -0.011609975 0.003518961 0.007965792 -0.000261135 -0.001937662 -0.004471196 -0.005839801 0.000004403 0.004567064 -0.002572285 0.000459860 0.001317508 -0.001197539 -0.002068344 -0.002327116 0.000699116 -0.003151344 -0.004115625 -0.000547511 -0.001765072 -0.001727011 0.000223008 -0.001273093 -0.001187192 0.001655543 -0.000057176 -0.001568333 -0.000181803 -0.000009296 0.002210930 0.000229545 -0.001157727 0.000089012 0.001148289 -0.001078834 -0.000354585 0.001064184 0.000206769 -0.001922787 -0.000213689 -0.000169324 0.002117343 0.000037224 -0.000178162 0.002116786 0.000268882 0.000244130 -0.001850072 -0.000247889 -0.003740164 0.002708168 0.004113935 -0.004274918 0.000362003 -0.000596537 0.000217745 -0.002009969 -0.000264636 -0.000202244 0.002142518 0.000051394 0.000200579 -0.001967939 -0.000163512 -0.000220055 0.002086135 0.000291557 -0.000231950 0.002283505 0.000026712 0.000213627 -0.002207058 -0.000367473 0.000751408 0.001328416 0.000245164 0.001016071 -0.001100584 -0.000017106 0.000366294 0.006119764 -0.003209301 -0.006671706 -0.000872372 0.002499411 0.001460413 -0.005254564 -0.004232112 0.001502822 -0.002676938 0.002217557 0.003097908 0.000495815 0.000262610 0.001927920 0.000991249 0.001750616 0.061388402 0.009688453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1004.72070689608 -1004.72074474814 -0.000037852058 -1004.72074468586 0.000000062279 -1004.72074486144 -0.000000175577 -1004.72074496054 -0.000000099104 -1004.72074496899 -0.000000008443 -1004.72074496957 -0.000000000587 -1004.72074496962 -0.000000000050 -1004.72074496962 -0.000000000003 -1004.72074497 9 9.996056827797e+02 -5.848956058028e+03 2.090991782719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811070 -18.802305 -18.769422 -18.754620 -10.039667 -10.030160 -9.974552 -9.966761 -9.923954 -9.919589 -9.916516 -9.915643 -9.895950 -9.887212 -9.885260 -9.884148 -9.883540 -9.882448 -9.882061 -9.881618 -9.881466 -9.876142 -1.012292 -0.999321 -0.938687 -0.929892 -0.756910 -0.742148 -0.726054 -0.711891 -0.693964 -0.691077 -0.667870 -0.641671 -0.615170 -0.593010 -0.576019 -0.563900 -0.542094 -0.518833 -0.508473 -0.504401 -0.499107 -0.490529 -0.461138 -0.446844 -0.432909 -0.430924 -0.425065 -0.423315 -0.412901 -0.410202 -0.402826 -0.396261 -0.390204 -0.380439 -0.373725 -0.372618 -0.368403 -0.363716 -0.361786 -0.351976 -0.343784 -0.341286 -0.335762 -0.331469 -0.327607 -0.319134 -0.316178 -0.313589 -0.305721 -0.304863 -0.295471 -0.286859 -0.285646 -0.282802 -0.278657 -0.274680 -0.272780 -0.269396 -0.267642 -0.263604 -0.250182 -0.249295 -0.236598 -0.220657 -0.054908 -0.047070 0.016078 0.068175 0.079309 0.083417 0.086394 0.088932 0.090346 0.093770 0.097186 0.101356 0.107218 0.110516 0.118154 0.121578 0.124504 0.131795 0.136621 0.138070 0.142137 0.146529 0.150765 0.151025 0.154010 0.156976 0.160263 0.163954 0.164980 0.169023 0.171321 0.175797 0.177593 0.178847 0.181690 0.187060 0.192334 0.193128 0.197185 0.197634 0.201342 0.203200 0.204414 0.212804 0.216086 0.222355 0.225453 0.232568 0.235025 0.239549 0.242540 0.245800 0.250932 0.255155 0.255881 0.262572 0.269288 0.271913 0.273505 0.282095 0.287188 0.292242 0.299294 0.307525 0.310209 0.311591 0.312769 0.314263 0.324289 0.329350 0.337400 0.341022 0.351111 0.352930 0.362450 0.368058 0.373988 0.377584 0.384892 0.388860 0.392947 0.400261 0.407029 0.419338 0.422235 0.438365 0.441360 0.447568 0.457211 0.464802 0.472537 0.483525 0.485703 0.492615 0.498537 0.500799 0.507046 0.511925 0.516544 0.529582 0.543641 0.549547 0.553855 0.561037 0.565181 0.576482 0.609104 0.628480 0.639122 0.674267 0.699535 0.722087 0.733912 0.739846 0.768199 0.799225 0.820880 0.830374 0.840134 0.848118 0.854631 0.862176 0.868093 0.875589 0.881804 0.898805 0.920815 0.941688 0.952771 0.960610 0.962122 0.967043 0.977574 0.982884 0.989387 1.013150 1.014517 1.021975 1.028595 1.036921 1.045183 1.062879 1.081896 1.084735 1.086922 1.090512 1.094343 1.106488 1.107230 1.132702 1.137285 1.141358 1.160587 1.171231 1.176907 1.179378 1.184700 1.187193 1.202428 1.214137 1.218129 1.242544 1.264719 1.270973 1.306965 1.337049 1.342886 1.355971 1.401879 1.456492 1.491750 1.563293 1.640950 1.654493 1.745553 1.778142 22.358690 22.384911 22.465207 22.503459 22.540418 22.558099 22.585664 22.599488 22.604111 22.620007 22.637013 22.644982 22.653196 22.664146 22.680230 22.692479 22.697505 22.697893 41.498542 41.512542 41.525632 41.569568 29.115883 29.115517 29.117046 29.116922 15.958347 15.958066 15.958794 15.958114 15.956311 15.957800 15.954843 15.956207 15.956523 15.957759 15.957943 15.958933 15.958085 15.958191 15.958108 15.958420 15.957929 15.957731 2.477288 2.502789 2.771352 2.761051 1.554270 1.442405 1.341057 1.370846 1.557047 1.404720 1.426078 1.458863 1.476972 1.555836 1.678404 1.567821 1.457709 1.346260 1.155716 1.244725 1.273108 1.842414 1.255512 1.489825 1.276549 1.372431 0.953158 1.284468 1.023623 1.479758 1.336745 1.163103 1.157292 1.390932 1.272331 1.108229 1.692310 1.239486 1.343288 1.358966 1.319660 1.416656 1.239738 1.479180 1.320905 1.400524 1.399362 1.292627 1.457033 1.348666 1.341445 1.290989 1.758005 1.574012 1.364056 1.116380 1.179750 1.037082 1.006135 2.183012 1.609626 2.293346 2.414828 2.391611 2.255823 2.201316 2.504665 1.623257 1.272398 1.285185 1.045766 1.190624 1.063675 0.991944 1.339280 1.200092 1.202334 1.284690 1.124411 1.263061 1.334298 1.386701 1.130282 1.153482 1.267813 1.215442 1.199610 1.349428 1.342126 1.172511 1.183296 1.124367 1.460111 1.302134 1.369924 1.260720 1.405580 1.321865 0.859064 1.183369 1.595063 1.272327 1.329502 1.274038 1.170689 1.179476 1.459877 1.511254 1.364350 1.568320 1.422114 1.495005 1.219661 1.495689 1.472211 1.583164 1.545865 1.545533 1.358183 1.385611 1.511237 1.513182 1.712137 1.260164 1.616814 1.439838 1.602046 1.318119 1.247112 1.083974 1.300693 1.745361 1.459545 1.787685 1.654517 1.667523 1.536252 1.827777 1.760368 2.349260 1.795246 1.739534 1.662791 1.749870 1.874549 2.062742 2.332026 2.141297 2.431543 1.886583 1.994955 2.193147 2.191914 2.309360 2.426815 2.387080 2.381983 2.185015 2.236217 2.383887 2.500765 1.960603 2.591638 2.375869 1.412008 2.185384 1.519678 1.692059 1.930006 2.156038 2.420080 2.116498 2.155812 2.089398 2.259161 2.574358 2.460936 2.128866 2.587305 2.567680 2.578807 2.768009 3.003808 2.667951 2.819020 2.373357 3.053953 2.974298 2.702020 2.996706 2.973711 3.008273 2.985567 3.003234 3.088302 3.020290 2.489769 3.082926 3.033011 2.885735 3.036831 2.885918 2.813443 2.648532 2.780135 2.892898 2.683857 2.648830 2.630443 2.656051 2.754274 2.644656 2.667635 2.668994 2.699081 2.606155 2.591513 2.668493 2.581060 2.649777 2.588369 2.670669 2.658334 2.858766 2.689544 2.814696 3.012527 2.796173 2.939783 2.828370 2.881249 2.796972 2.860891 3.032249 2.950488 2.888933 4.986904 5.069655 5.100588 5.357178 57.405644 57.407819 57.416229 57.416784 57.412715 57.413939 57.413348 57.388661 57.405500 57.405829 57.394144 57.395895 57.374109 57.388763 57.380825 57.374957 57.372650 57.374680 105.850207 105.844420 105.846424 105.839611 9.996056827797D+02 PT13993.600S 2017-11-15T10:29:52.000+01:00 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 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 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13234 0.85930 0.94832 0.88103 1.18084 1.07471 1.19273 0.33336 0.24445 0.38653 1.13236 0.85929 0.94677 0.89970 1.20018 1.04570 1.19454 0.36711 0.22401 0.41191 1.13246 0.85920 0.97550 0.82989 1.23978 1.09679 1.07118 0.41707 0.28794 0.28486 1.13244 0.85923 0.97070 0.84229 1.09021 1.25848 1.06791 0.25462 0.41574 0.33200 1.17445 0.81397 0.74964 0.54677 0.93771 0.76848 0.84464 0.12821 0.04181 0.06477 1.17447 0.81387 0.74520 0.60715 0.95684 0.73566 0.85102 0.10593 0.01396 0.08539 1.17425 0.81415 0.72117 0.65545 0.85065 0.93616 0.89183 0.01940 0.21605 0.15579 1.17421 0.81421 0.71868 0.64089 0.87703 0.89632 0.91892 0.09781 0.10049 0.19596 1.17426 0.81421 0.72248 0.61634 0.86314 0.92482 0.88146 0.05677 0.19718 0.13954 1.17428 0.81419 0.72287 0.61867 0.86622 0.91619 0.88064 0.04554 0.21009 0.13919 1.17425 0.81425 0.71916 0.63784 0.92033 0.86969 0.88494 0.22194 0.08149 0.12701 1.17429 0.81419 0.72374 0.61214 0.86824 0.91383 0.87915 0.05563 0.21802 0.14258 1.17429 0.81420 0.72396 0.61172 0.86762 0.91432 0.87963 0.05297 0.21653 0.14003 1.17421 0.81425 0.72659 0.62873 0.88808 0.93199 0.88044 0.15269 0.19402 0.12494 1.17429 0.81420 0.72397 0.61108 0.86829 0.91346 0.87933 0.05235 0.21333 0.14247 1.17456 0.81398 0.80619 0.23047 0.83338 0.79874 0.84265 0.12439 0.06968 0.11431 1.17429 0.81420 0.72430 0.61055 0.86791 0.91404 0.87951 0.05044 0.20791 0.13891 1.17430 0.81422 0.72534 0.60480 0.86678 0.91361 0.87914 0.04179 0.20175 0.13843 1.17429 0.81427 0.72485 0.59920 0.86204 0.91590 0.88209 0.05407 0.19919 0.13422 1.17458 0.81399 0.81421 0.18449 0.82440 0.84939 0.80133 0.07524 0.05290 0.10543 1.17423 0.81433 0.72649 0.67243 0.89699 0.92130 0.90032 0.18013 0.23504 0.18903 1.17413 0.81433 0.72653 0.71012 0.94383 0.90271 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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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13240 0.85928 0.94986 0.89744 1.21795 1.00203 1.19489 0.39677 0.19416 0.40927 1.13242 0.85928 0.94831 0.91592 1.18375 1.02452 1.20175 0.37597 0.22627 0.42111 1.13255 0.85913 0.97920 0.85269 1.19983 1.09579 1.07648 0.40458 0.28247 0.33506 1.13254 0.85915 0.97596 0.86044 1.06127 1.26507 1.04915 0.29930 0.43346 0.31247 1.17449 0.81396 0.74918 0.56549 0.93696 0.72853 0.86672 0.10920 0.01441 0.09466 1.17448 0.81387 0.74375 0.61788 0.95981 0.71621 0.85857 0.08865 0.01842 0.07527 1.17426 0.81416 0.72284 0.65072 0.84576 0.93596 0.89088 0.01796 0.19361 0.16286 1.17423 0.81421 0.72015 0.64144 0.86939 0.89626 0.91766 0.09123 0.11248 0.18322 1.17428 0.81422 0.72218 0.62473 0.85706 0.92351 0.88173 0.05639 0.19042 0.14877 1.17430 0.81420 0.72253 0.62765 0.85866 0.91337 0.88066 0.04482 0.20299 0.14535 1.17427 0.81425 0.72013 0.64097 0.92983 0.84921 0.88586 0.23526 0.05275 0.13437 1.17431 0.81421 0.72321 0.62042 0.86007 0.91256 0.87899 0.05421 0.20659 0.14770 1.17431 0.81421 0.72358 0.61866 0.85976 0.91102 0.88051 0.05103 0.20300 0.14727 1.17424 0.81425 0.72789 0.63199 0.87847 0.92355 0.88543 0.14634 0.16744 0.15441 1.17431 0.81421 0.72351 0.61879 0.85997 0.91093 0.87995 0.05148 0.20197 0.14818 1.17468 0.81401 0.80603 0.26430 0.82170 0.79806 0.80232 0.14135 0.04099 0.13878 1.17431 0.81422 0.72388 0.61771 0.86008 0.91019 0.88071 0.05001 0.19437 0.14679 1.17432 0.81423 0.72486 0.61180 0.85931 0.90992 0.87980 0.04122 0.19331 0.14495 1.17431 0.81428 0.72449 0.60692 0.85400 0.91219 0.88236 0.05495 0.18999 0.14302 1.17470 0.81404 0.81483 0.22401 0.77855 0.83879 0.80189 0.09581 0.05942 0.10227 1.17427 0.81436 0.72497 0.68408 0.88967 0.91222 0.89647 0.17959 0.22695 0.19431 1.17417 0.81432 0.72696 0.71511 0.94793 0.88446 0.91326 0.22103 0.16684 0.19108 0.51640 0.23289 0.50951 0.21821 0.50831 0.25013 0.51190 0.28127 0.51128 0.25869 0.51005 0.26043 0.51525 0.27299 0.51290 0.27624 0.51341 0.28923 0.51399 0.29404 0.51321 0.27148 0.51365 0.25440 0.51373 0.28928 0.51396 0.29356 0.51395 0.29360 0.51372 0.29115 0.50808 0.23502 0.50564 0.24689 0.51375 0.29298 0.51383 0.29517 0.51358 0.29633 0.51371 0.29734 0.51354 0.29955 0.51353 0.29827 0.51421 0.29133 0.51414 0.29064 0.51097 0.27981 0.51143 0.27362 0.51095 0.27912 0.50424 0.25016 0.50512 0.24785 0.50214 0.24573 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254061 -0.289294 -0.217781 -0.248797 -0.053591 -0.066915 -0.409024 -0.420275 -0.393300 -0.384532 -0.436901 -0.392263 -0.383354 -0.504010 -0.383301 0.197769 -0.372271 -0.353721 -0.356528 0.295678 -0.696862 -0.755169 0.250707 0.272281 0.241560 0.206825 0.230028 0.229522 0.211760 0.210858 0.197359 0.191967 0.215307 0.231952 0.196987 0.192478 0.192450 0.195124 0.256905 0.247477 0.193273 0.191000 0.190097 0.188951 0.186908 0.188196 0.194463 0.195218 0.209214 0.214949 0.209927 0.245601 0.247030 0.252129 0.00000 1.33958031e-01 1.22007324e+00 -1.53585168e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3405 3.1011 -3.9037 4.9972 -132.7365 -145.1708 -135.8687 0.8826 -18.0978 3.1101 5.1888 -7.2454 2.0566 0.8826 -18.0978 3.1101 158.3304 102.4898 20.6266 -10.7752 -41.1342 -58.8973 37.1448 2.5602 -42.2316 7.7924 -19993.2903 -3035.1473 -692.2987 -772.9841 -320.5838 -42.6508 40.6543 76.0514 -8.8461 -3927.5626 -3449.9093 -622.1569 -39.5268 -173.0151 -111.8633 0 -1004.720745 5.249E-9 7.255E-6 3.8577673,-5.3867915,1.5290242,0.6562057,-13.4552681,2.3122707 C01 [X(C18H32O4)] 0.133958 1.2200732 -1.5358517 @ -0.000000645 -0.000021144 0.000009580 0.000019934 0.000023972 -0.000009228 0.000006523 -0.000000922 0.000000827 -0.000006820 -0.000000691 -0.000013862 0.000005015 0.000034997 -0.000013511 0.000000517 -0.000015518 -0.000001416 -0.000004792 0.000005779 -0.000003801 -0.000007847 -0.000006998 -0.000005864 -0.000000469 0.000001663 0.000009151 -0.000002041 -0.000000742 -0.000003331 -0.000000662 -0.000000703 0.000003821 0.000004512 0.000002268 -0.000000594 -0.000000762 0.000000502 0.000005437 -0.000002759 0.000002892 0.000004804 -0.000002609 0.000001084 -0.000000408 -0.000004111 -0.000002242 0.000013781 -0.000000790 0.000002060 -0.000004341 -0.000002208 -0.000002722 0.000012509 -0.000000879 0.000003976 -0.000014514 -0.000019934 -0.000016288 0.000005387 0.000007785 -0.000002398 0.000014125 0.000026859 0.000018342 0.000020811 0.000006552 -0.000007517 -0.000000644 0.000004862 0.000003964 -0.000003470 -0.000001467 0.000003224 0.000003182 0.000002345 -0.000000632 -0.000000930 0.000000452 -0.000001437 0.000001049 0.000000857 -0.000000202 -0.000000662 -0.000000768 0.000000664 0.000000394 -0.000002464 -0.000003026 -0.000003325 -0.000000645 0.000004359 0.000001089 0.000002703 0.000001308 -0.000002699 0.000000313 -0.000002659 0.000000899 -0.000000297 -0.000004479 -0.000000518 0.000001349 -0.000000274 0.000002101 -0.000003678 -0.000000924 0.000000189 0.000001325 0.000000411 0.000000354 0.000000341 0.000003032 -0.000002669 -0.000000584 -0.000001675 0.000002236 0.000000394 -0.000002854 0.000001613 0.000000120 0.000000303 0.000001561 -0.000000547 -0.000000298 0.000000790 0.000000997 0.000002565 0.000001977 0.000001066 -0.000000196 0.000002027 -0.000000358 -0.000000402 -0.000002711 -0.000001577 0.000001461 0.000001226 0.000001971 -0.000001168 0.000002792 -0.000000872 0.000001447 0.000007197 -0.000006729 -0.000003333 -0.000003322 -0.000001447 0.000002476 0.000000832 -0.000000167 0.000000274 0.000003513 -0.000004842 -0.000006611 -0.000013273 -0.000004835 -0.000008488 -0.000018595 -0.000008187 -0.000006480 -0.000011567 280.19019999999983 AuxInfo=1/0/N:21,22,19,18,17,15,13,12,10,9,11,7,8,14,20,6,5,16,4,3,2,1/CRV:15.3,18.3,19.1,20.1/rA:54OOO1O1CCCCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s7;s9;s8;s10;s12;s11;s13;s1s3s14;s15;s17;s18;s2s4;s19;s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000205992 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,19,18,17,15,13,12,10,9,11,7,8,14,20,6,5,16,4,3,2,1/CRV:15.3,18.3,19.1,20.1/rA:54OOO1O1CCCCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s7;s9;s8;s10;s12;s11;s13;s1s3s14;s15;s17;s18;s2s4;s19;s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30087.inp" -scrdir="/scratch/" chk=000205992-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 000205992 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000181 0.000035 0.082088 0.023469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.128240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1753.6378224112 284 656 284 86 86 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 C18H32O4 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,19,18,17,15,13,12,10,9,11,7,8,14,20,6,5,16,4,3,2,1/CRV:15.3,18.3,19.1,20.1/rA:54OOO1O1CCCCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s5;s7;s9;s8;s10;s12;s11;s13;s1s3s14;s15;s17;s18;s2s4;s19;s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3850678 0.0682228 0.0605723 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= 19306 NPrTT= 95824 LenC2= 14018 LenP2D= 42284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.18D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 262 263 263 264 264 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1004.10866068926 -1004.03642772871 0.072232960556 -1004.41394569902 -0.377517970312 -1003.40301153800 1.010934161016 -1004.65030626869 -1.247294730687 -1004.71173260466 -0.061426335971 -1004.71947257795 -0.007739973290 -1004.72072916341 -0.001256585456 -1004.72082555971 -0.000096396298 -1004.72083148465 -0.000005924941 -1004.72075244114 0.000079043502 -1004.72075280034 -0.000000359193 -1004.72075276904 0.000000031296 -1004.72075290367 -0.000000134625 -1004.72075292863 -0.000000024962 -1004.72075292990 -0.000000001275 -1004.72075292989 0.000000000012 -1004.72075292989 -0.000000000001 -1004.72075293 18 9.996056759878e+02 -5.848956073590e+03 2.090991822261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769619. IVT= 264514 IEndB= 264514 NGot= 939524096 MDV= 120328898 LenX= 120328898 LenY= 120247801 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830520920. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 2.16D+02 5.60D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 9.42D+01 2.76D+00. 162 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.65D-01 5.53D-02. 160 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 8.72D-05 8.27D-04. 69 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 8.60D-09 6.98D-06. 3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 5.30D-13 7.30D-08. 1 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.08D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 719 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.038 -2.530 211.957 -1.895 7.309 170.092 320.032 -7.145 348.448 10.675 22.311 298.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4749.300S 2017-11-15T10:49:54.000+01:00 -18.81108 -18.80230 -18.76942 -18.75462 -10.03967 -10.03016 -9.97455 -9.96676 -9.92396 -9.91959 -9.91652 -9.91565 -9.89595 -9.88721 -9.88526 -9.88415 -9.88354 -9.88245 -9.88206 -9.88162 -9.88146 -9.87614 -1.01229 -0.99932 -0.93869 -0.92989 -0.75691 -0.74215 -0.72605 -0.71189 -0.69397 -0.69108 -0.66787 -0.64167 -0.61517 -0.59301 -0.57602 -0.56390 -0.54209 -0.51883 -0.50847 -0.50440 -0.49911 -0.49053 -0.46114 -0.44685 -0.43291 -0.43092 -0.42506 -0.42332 -0.41290 -0.41020 -0.40283 -0.39626 -0.39020 -0.38044 -0.37372 -0.37262 -0.36840 -0.36371 -0.36179 -0.35198 -0.34378 -0.34128 -0.33576 -0.33147 -0.32761 -0.31913 -0.31618 -0.31359 -0.30572 -0.30486 -0.29547 -0.28686 -0.28564 -0.28280 -0.27866 -0.27468 -0.27278 -0.26939 -0.26764 -0.26360 -0.25018 -0.24929 -0.23660 -0.22066 -0.05491 -0.04707 0.01608 0.06817 0.07931 0.08342 0.08640 0.08893 0.09035 0.09377 0.09719 0.10136 0.10722 0.11051 0.11815 0.12158 0.12451 0.13179 0.13662 0.13807 0.14214 0.14653 0.15076 0.15103 0.15401 0.15697 0.16026 0.16396 0.16498 0.16902 0.17132 0.17580 0.17759 0.17885 0.18169 0.18706 0.19233 0.19313 0.19718 0.19764 0.20134 0.20320 0.20441 0.21280 0.21609 0.22235 0.22545 0.23257 0.23503 0.23955 0.24254 0.24580 0.25093 0.25515 0.25586 0.26256 0.26929 0.27191 0.27350 0.28210 0.28720 0.29225 0.29929 0.30753 0.31021 0.31160 0.31277 0.31427 0.32428 0.32935 0.33740 0.34102 0.35110 0.35293 0.36245 0.36806 0.37399 0.37758 0.38489 0.38886 0.39295 0.40026 0.40704 0.41934 0.42224 0.43835 0.44135 0.44757 0.45721 0.46480 0.47254 0.48352 0.48570 0.49261 0.49854 0.50080 0.50705 0.51192 0.51655 0.52958 0.54364 0.54954 0.55386 0.56104 0.56518 0.57648 0.60910 0.62848 0.63912 0.67427 0.69953 0.72209 0.73392 0.73984 0.76821 0.79923 0.82088 0.83037 0.84014 0.84813 0.85463 0.86218 0.86809 0.87559 0.88181 0.89881 0.92082 0.94169 0.95277 0.96061 0.96213 0.96704 0.97758 0.98289 0.98939 1.01315 1.01452 1.02198 1.02859 1.03692 1.04519 1.06287 1.08190 1.08474 1.08693 1.09051 1.09434 1.10649 1.10723 1.13270 1.13729 1.14136 1.16059 1.17123 1.17691 1.17938 1.18470 1.18719 1.20243 1.21414 1.21813 1.24254 1.26472 1.27097 1.30697 1.33705 1.34289 1.35597 1.40188 1.45649 1.49175 1.56330 1.64094 1.65449 1.74555 1.77815 22.35869 22.38491 22.46521 22.50346 22.54042 22.55810 22.58567 22.59948 22.60411 22.62001 22.63701 22.64498 22.65319 22.66415 22.68023 22.69248 22.69751 22.69790 41.49854 41.51254 41.52563 41.56957 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254052 -0.289267 -0.217762 -0.248782 -0.053529 -0.066980 -0.409049 -0.420306 -0.393282 -0.384535 -0.437062 -0.392249 -0.383365 -0.503868 -0.383278 0.197736 -0.372262 -0.353687 -0.356556 0.295685 -0.696810 -0.755259 0.250699 0.272288 0.241573 0.206836 0.230062 0.229535 0.211755 0.210849 0.197361 0.191971 0.215333 0.231977 0.196985 0.192474 0.192450 0.195126 0.256882 0.247444 0.193264 0.190991 0.190092 0.188943 0.186896 0.188184 0.194464 0.195219 0.209198 0.214938 0.209913 0.245622 0.247050 0.252145 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 O O O O C C C C C C C C C C C C C C C C C C -0.254052 -0.289267 -0.217762 -0.248782 0.197171 0.205307 0.039359 0.039292 0.029322 0.004796 0.010248 -0.002790 0.004211 0.000459 0.000978 0.197736 0.006773 0.021393 0.033128 0.295685 -0.062761 -0.010442 0.00000 -1.96799995e-01 1.21484018e+00 1.53331559e+00 2.43037796e+02 -2.53001756e+00 2.11956892e+02 -1.89500828e+00 7.30900370e+00 1.70091606e+02 -10.0383 -3.7543 -0.0011 -0.0007 0.0003 5.8536 11.8768 25.3775 25.9130 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 10.7709 25.1403 25.7872 31.8870 41.8086 46.2756 48.5007 56.1413 67.4105 70.3623 77.4412 88.1799 100.5507 113.5231 116.3802 131.5325 144.7574 150.6107 164.1536 182.2755 210.5488 228.8964 244.9156 255.7898 273.2556 302.0329 333.0887 373.5745 397.0183 422.4738 437.3670 450.3944 461.5935 486.5398 503.8830 537.2657 562.5909 597.1451 621.4727 638.8997 719.1021 719.8377 723.7050 732.4953 747.2766 777.0611 815.8752 833.5631 855.7202 876.2084 887.7521 892.3294 898.7759 908.8771 930.5439 957.7189 970.1635 991.3416 994.4283 1003.0519 1017.3168 1021.9726 1039.3979 1040.3667 1054.2661 1059.2342 1074.0318 1081.9448 1081.9760 1091.3518 1093.8526 1118.7653 1122.4085 1133.5374 1165.9470 1172.1192 1185.9851 1195.3743 1209.1552 1214.5749 1216.1463 1241.1580 1245.8883 1251.6242 1263.8450 1271.6639 1277.5512 1279.3342 1288.4120 1289.0408 1295.6961 1297.9764 1300.7173 1309.0334 1320.9778 1323.8997 1333.6811 1344.4590 1349.6444 1351.6880 1354.0321 1356.0071 1367.8364 1382.3033 1389.2015 1389.7141 1441.9412 1447.7327 1452.5435 1454.7642 1456.8351 1460.1113 1460.1337 1463.7421 1465.2608 1470.5149 1476.0643 1476.7216 1477.5154 1481.8196 1486.2819 1489.6241 1651.4371 1659.4475 2948.6828 2948.8412 2950.5437 2951.8437 2956.3227 2961.9886 2968.1594 2971.3126 2974.0280 2981.4162 2985.5658 2988.7414 2989.6412 2992.4174 2992.7499 2996.1001 3002.1510 3006.4260 3007.1159 3014.2372 3025.6384 3034.0223 3035.9769 3041.2406 3056.6599 3059.4005 3067.1184 3067.6071 3069.9774 3074.8255 3097.4047 3142.3663 5.3939 4.9658 4.8805 5.2966 4.1574 1.6157 1.3452 3.2302 2.4445 1.9041 2.2262 2.9723 4.1437 1.9197 2.5454 3.2117 1.9559 2.0916 5.3748 3.7046 3.5490 1.1267 2.3793 4.6511 3.2030 3.1526 3.4205 3.0544 3.3963 3.8979 3.7929 3.1807 3.3116 2.9711 2.7289 4.2235 3.5230 4.9833 3.8042 2.6991 2.8519 1.1004 1.1051 1.1740 1.2387 1.3397 1.6705 1.6460 1.6894 3.9754 1.9519 2.9197 2.0166 1.5495 2.7017 2.7116 1.3087 3.8726 1.9335 4.2602 2.1455 1.2998 3.1497 1.6650 2.8787 2.3654 2.5799 2.2144 2.0616 1.9235 2.3179 1.5901 2.6444 3.0532 1.8325 1.8333 1.8044 2.5456 1.3599 1.5987 1.5471 1.3323 1.3345 1.2535 1.2859 1.2566 1.3006 1.0200 1.0695 1.1496 1.1319 1.1092 1.3019 1.2809 1.3004 1.4334 1.3937 1.4264 1.4877 1.5647 1.6441 1.6423 1.5700 1.2416 1.2177 1.4834 1.0776 1.0787 1.0619 1.0536 1.0830 1.0733 1.0719 1.0639 1.0759 1.0793 1.0705 1.0521 1.0869 1.0870 1.0930 1.0940 9.4886 11.9971 1.0585 1.0586 1.0591 1.0592 1.0593 1.0589 1.0583 1.0370 1.0592 1.0958 1.0970 1.0625 1.0679 1.0991 1.0629 1.0647 1.1017 1.0803 1.0378 1.1033 1.1036 1.0993 1.0901 1.1036 1.0979 1.1020 1.0999 1.1007 1.0993 1.0977 1.0959 1.1016 0.0004 0.0018 0.0019 0.0032 0.0043 0.0020 0.0019 0.0060 0.0065 0.0056 0.0079 0.0136 0.0247 0.0146 0.0203 0.0327 0.0241 0.0280 0.0853 0.0725 0.0927 0.0348 0.0841 0.1793 0.1409 0.1694 0.2236 0.2512 0.3154 0.4099 0.4275 0.3802 0.4157 0.4144 0.4082 0.7183 0.6570 1.0470 0.8657 0.6491 0.8689 0.3359 0.3410 0.3711 0.4075 0.4766 0.6552 0.6738 0.7289 1.7982 0.9063 1.3697 0.9598 0.7542 1.3783 1.4654 0.7257 2.2423 1.1265 2.5254 1.3083 0.7998 2.0049 1.0618 1.8851 1.5637 1.7535 1.5273 1.4219 1.3498 1.6340 1.1726 1.9628 2.3114 1.4678 1.4840 1.4953 2.1431 1.1715 1.3895 1.3481 1.2092 1.2204 1.1570 1.2102 1.1973 1.2507 0.9836 1.0460 1.1255 1.1196 1.1010 1.2977 1.2932 1.3369 1.4802 1.4605 1.5191 1.5966 1.6843 1.7760 1.7792 1.7307 1.3978 1.3846 1.6879 1.3201 1.3321 1.3201 1.3138 1.3542 1.3482 1.3464 1.3431 1.3609 1.3751 1.3742 1.3518 1.3980 1.4062 1.4225 1.4303 15.2467 19.4649 5.4225 5.4235 5.4322 5.4377 5.4548 5.4735 5.4935 5.3941 5.5198 5.7391 5.7611 5.5920 5.6239 5.7985 5.6091 5.6308 5.8505 5.7531 5.5293 5.9061 5.9523 5.9623 5.9196 6.0141 6.0437 6.0770 6.0964 6.1024 6.1041 6.1147 6.1949 6.4089 0.9275 1.4168 1.6020 2.1129 2.9552 0.2907 0.3587 1.7819 0.1098 0.4926 0.2497 1.0637 1.0210 0.0302 0.0720 0.0232 0.0896 0.0327 2.1910 6.5024 1.7458 0.0096 6.5588 2.1637 1.1022 0.9492 0.6735 2.5774 0.0947 6.4065 3.1815 4.5432 0.5682 0.6202 1.4982 8.2674 7.8186 4.9967 10.8866 2.3771 23.4212 10.2803 0.9118 4.1299 0.4692 1.8843 1.5015 15.4041 5.2224 3.8841 2.4460 32.9430 16.4668 13.0872 67.9010 16.0635 10.9118 4.6579 94.3289 0.9877 209.8219 30.7244 7.9522 10.8976 0.9961 8.1099 1.8105 1.2514 0.0963 19.2540 3.9082 31.5144 12.8742 120.9293 18.2157 43.2064 16.9375 339.0398 5.6143 51.4404 37.8600 0.1101 0.9333 2.6023 5.4727 1.3102 1.9028 0.1022 0.0477 1.0448 1.4576 1.1642 1.2020 0.9776 1.5618 4.2833 0.4549 0.4996 4.7064 1.6513 0.7355 0.2323 2.4848 55.3088 11.4081 1.6386 14.2864 8.7884 21.9082 18.3782 15.9865 0.0920 0.3434 0.2680 0.0608 0.5459 3.7087 9.3194 11.2119 2.6584 3.9678 32.0340 192.4695 284.9363 0.0622 0.0356 0.2458 3.2277 0.7474 76.5054 147.8381 34.4717 38.6125 0.5647 0.5782 50.3598 13.3145 0.7148 22.3581 12.7959 0.3329 17.1308 2.6299 1.6506 0.2425 1.7067 24.2837 177.2973 33.0411 73.4348 30.8115 101.2280 55.7136 18.5947 7.6699 10.5770 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.11 0.03 0.04 -0.08 0.05 -0.01 0.26 0.00 0.07 -0.10 -0.04 -0.03 0.01 0.04 0.00 -0.02 0.05 0.00 -0.01 0.09 0.02 -0.02 -0.03 -0.05 -0.02 0.11 0.03 -0.01 0.12 0.04 0.03 -0.04 -0.04 -0.02 0.09 0.03 -0.02 0.07 0.03 0.14 -0.06 -0.01 -0.02 0.01 0.01 0.17 -0.01 0.04 -0.02 -0.03 0.00 -0.03 -0.10 -0.02 -0.03 -0.15 -0.03 -0.12 0.01 -0.03 -0.03 -0.22 -0.05 -0.18 0.02 -0.03 -0.02 0.10 0.03 -0.01 0.01 -0.01 0.02 0.10 0.01 -0.02 0.11 0.03 -0.09 -0.02 -0.07 0.00 -0.09 -0.08 -0.01 0.10 0.02 -0.03 0.10 0.03 -0.01 0.14 0.02 -0.01 0.13 0.06 0.02 0.02 -0.01 0.01 -0.09 -0.07 -0.03 0.08 0.02 0.00 0.07 0.04 0.01 0.08 0.06 -0.04 0.10 0.01 0.17 -0.05 0.00 0.16 -0.12 -0.05 -0.05 0.00 -0.01 0.01 -0.01 0.03 -0.06 0.00 -0.02 0.02 -0.02 0.03 0.01 -0.12 0.00 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