Gaussian 09 GINC-KIMIK2029 CBGUSER 000185904 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 376.27909999999974 0 1 AuxInfo=1/0/N:24,25,30,20,21,22,23,28,29,14,15,17,18,26,27,8,9,11,12,13,19,6,7,16,10,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.3,25.3,29.1,30.1/rA:56OO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s2s4s7;s1s6;s8;s9;s12;s12;s3s5;s13;s13;s16;s14;s15;s17;s18;s20s21;s22s23;s19;s19;s26;s27;s28s29;s6;s7;s8;s8;s9;s9;s4;s11;s11;s5;s14;s15;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23440.inp" -scrdir="/scratch/" chk=000185904.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 000185904 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 11 45 10 16 6 10 37 7 16 40 8 11 31 9 10 32 12 33 34 13 35 36 38 39 14 15 17 18 20 41 21 42 19 22 43 23 44 26 27 24 46 24 47 25 48 25 49 50 51 28 52 29 53 30 54 30 55 56 1.4295 0.9927 1.2269 1.2204 1.4845 1.3869 1.0171 1.4756 1.399 1.0215 1.5412 1.5499 1.1283 1.5444 1.5433 1.1295 1.5054 1.1113 1.1096 1.5033 1.1105 1.1125 1.1066 1.1058 1.4036 1.4025 1.4029 1.4034 1.397 1.0878 1.398 1.0875 1.4967 1.3971 1.0967 1.3972 1.0897 1.4017 1.401 1.3988 1.089 1.3981 1.0893 1.3986 1.089 1.3987 1.0889 1.088 1.0879 1.3975 1.0916 1.3977 1.0909 1.3989 1.0891 1.3991 1.0891 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 10 7 7 16 4 4 4 8 8 11 5 5 5 9 9 10 6 6 6 12 12 33 7 7 7 13 13 35 2 2 4 1 1 1 6 6 38 8 8 14 9 9 17 12 12 20 12 12 21 3 3 5 13 13 22 13 13 23 16 16 26 14 14 24 15 15 24 17 17 25 18 18 25 20 20 21 22 22 23 19 19 28 19 19 29 26 26 30 27 27 30 28 28 29 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 45 10 37 37 16 40 40 8 11 31 11 31 31 9 10 32 10 32 32 12 33 34 33 34 34 13 35 36 35 36 36 4 7 7 6 38 39 38 39 39 14 15 15 17 18 18 20 41 41 21 42 42 5 19 19 22 43 43 23 44 44 26 27 27 24 46 46 24 47 47 25 48 48 25 49 49 21 50 50 23 51 51 28 52 52 29 53 53 30 54 54 30 55 55 29 56 56 110.899 119.9943 117.2767 121.5895 120.7383 116.2521 122.653 110.1891 110.5797 107.4903 109.941 109.7457 108.848 110.8246 107.3733 108.6228 109.0113 109.5411 111.4564 111.6449 109.3058 110.6115 109.6329 110.6924 104.7164 111.3382 110.3815 108.8966 111.0345 110.2044 104.7681 121.5167 122.4223 116.0599 112.391 103.0325 108.0061 112.7 110.8167 109.5396 119.9724 120.3183 119.7093 120.3283 119.9716 119.6998 120.0091 120.2046 119.7859 119.9991 120.3319 119.6686 120.6917 124.5446 114.7381 119.993 120.2651 119.7375 120.0444 120.0452 119.9098 118.4292 121.1065 120.4388 120.2403 119.8294 119.9302 120.25 119.7919 119.9578 120.2557 119.7008 120.042 120.1844 119.8176 119.9975 119.7922 120.1053 120.1024 119.8194 120.1216 120.0584 119.6577 119.8382 120.5015 119.592 120.4398 119.9649 120.0411 119.8847 120.0734 120.1092 119.8493 120.0414 120.1557 119.9274 119.9165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 10 10 10 37 37 37 6 6 37 37 16 16 16 40 40 40 7 7 40 40 4 4 4 11 11 11 31 31 31 4 4 4 8 8 8 31 31 31 5 5 5 10 10 10 32 32 32 5 5 9 9 32 32 6 6 33 33 34 34 7 7 35 35 36 36 8 8 15 15 8 8 14 14 9 9 18 18 9 9 17 17 12 12 41 41 12 12 42 42 3 3 5 5 13 13 43 43 13 13 44 44 16 16 27 27 16 16 26 26 14 14 46 46 15 15 47 47 17 17 48 48 18 18 49 49 19 19 52 52 19 19 53 53 26 26 54 54 27 27 55 55 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 6 38 39 8 11 31 8 11 31 2 7 2 7 9 10 32 9 10 32 3 19 3 19 12 33 34 12 33 34 12 33 34 1 38 39 1 38 39 1 38 39 13 35 36 13 35 36 13 35 36 2 4 2 4 2 4 14 15 14 15 14 15 17 18 17 18 17 18 20 41 20 41 21 42 21 42 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 26 27 26 27 25 48 25 48 25 49 25 49 28 52 28 52 29 53 29 53 21 50 21 50 20 50 20 50 23 51 23 51 22 51 22 51 30 54 30 54 30 55 30 55 29 56 29 56 28 56 28 56 37.929 159.5145 -84.6229 153.2927 -84.9573 33.7362 -38.7129 83.0371 -158.2694 -3.8275 176.5322 -171.2924 9.0673 109.2584 -131.7826 -11.1263 -77.4193 41.5397 162.1959 -5.2142 176.5436 -178.0989 3.659 -67.1676 171.3635 56.5711 170.7042 49.2353 -65.5571 51.0105 -70.4583 174.7493 51.7941 -64.0999 172.7454 173.6901 57.7961 -65.3586 -66.0711 178.0349 54.8802 -168.666 67.5391 -46.9551 73.368 -50.4268 -164.921 -48.829 -172.6239 72.8819 -28.0485 151.5882 92.0701 -88.2932 -146.8963 32.7405 -78.4716 101.5065 42.8076 -137.2143 157.8353 -22.1865 -97.0523 82.7717 26.3712 -153.8049 141.9997 -38.1763 179.96 0.1729 -0.0182 -179.8053 -179.923 -0.1554 0.0552 179.8228 -179.4908 1.2751 0.6848 -178.5494 179.682 -0.0552 -0.4929 179.7699 0.0017 -179.8838 179.7897 -0.0958 -0.0759 179.7093 -179.8451 -0.0598 -49.1695 129.0011 128.9952 -52.8342 -0.4075 179.1562 178.8307 -1.6056 0.0221 -179.6976 179.7597 0.04 179.0663 -0.3551 0.883 -178.5383 -178.78 0.5556 -0.646 178.6896 -0.0221 -179.8542 179.8633 0.0312 0.0593 179.8914 -179.7256 0.1065 -0.065 179.6485 -179.6272 0.0864 0.258 -179.4558 179.9772 0.2635 -0.4876 179.831 178.9299 -0.7515 0.0141 179.8993 -179.3246 0.5605 -0.1391 -179.9009 179.5417 -0.2201 0.3776 -179.8606 -179.5073 0.2545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 336 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 22115 LenP2D= 66104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 9.47D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00220 0.00308 0.00420 0.00524 0.00624 0.00749 0.00775 0.01051 0.01149 0.01388 0.01496 0.01518 0.01558 0.01683 0.01912 0.02034 0.02047 0.02063 0.02079 0.02083 0.02086 0.02094 0.02098 0.02102 0.02104 0.02106 0.02107 0.02108 0.02109 0.02110 0.02111 0.02113 0.02114 0.02114 0.02116 0.02118 0.02122 0.02143 0.02228 0.03324 0.03913 0.03927 0.04180 0.04610 0.04749 0.04793 0.05044 0.05386 0.05478 0.05786 0.05885 0.06232 0.06749 0.07581 0.09312 0.09488 0.11932 0.12925 0.12975 0.14235 0.15174 0.15651 0.15885 0.15976 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.16017 0.16160 0.16700 0.17811 0.18178 0.19006 0.20335 0.21807 0.21985 0.21996 0.22000 0.22001 0.22010 0.22027 0.22194 0.23061 0.23387 0.23482 0.23560 0.24039 0.24389 0.24863 0.25086 0.25201 0.25904 0.26400 0.27243 0.27356 0.28132 0.29216 0.30754 0.30821 0.31633 0.31942 0.32320 0.32423 0.32517 0.32625 0.32713 0.32914 0.32978 0.33091 0.34085 0.34632 0.34722 0.34840 0.34857 0.34891 0.34911 0.34916 0.34922 0.34929 0.34939 0.35036 0.35050 0.35063 0.35097 0.36023 0.39307 0.40880 0.41621 0.41639 0.41661 0.41710 0.41786 0.41992 0.42885 0.44149 0.44755 0.44935 0.45276 0.45312 0.45519 0.45557 0.45741 0.45822 0.45923 0.45950 0.45998 0.46100 0.46367 0.47895 0.48010 0.50951 0.79947 0.93820 RFO step: Lambda=-8.56768929D-08. 1 2 3 0.00187578 0.00000159 0.00000000 0.00000067 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 2.75988 1.88758 2.42835 2.41645 2.79378 2.57975 1.93314 2.76276 2.60638 1.93746 2.93259 2.93496 2.09348 2.98002 2.90097 2.09106 2.87725 2.09242 2.09489 2.87038 2.08764 2.08694 2.09017 2.10248 2.68159 2.67913 2.68291 2.68588 2.66804 2.07423 2.67246 2.07496 2.84822 2.67257 2.07357 2.67098 2.07396 2.68052 2.68383 2.67397 2.07075 2.67027 2.07064 2.67392 2.07137 2.67477 2.07111 2.07028 2.07098 2.66386 2.06907 2.66851 2.07184 2.67384 2.07019 2.67286 2.07021 2.07066 1.90616 2.13251 2.07359 2.07392 2.10968 2.00879 2.16471 1.92348 1.95394 1.84770 1.92971 1.91779 1.88907 1.94391 1.86882 1.89536 1.93122 1.87833 1.94670 1.98681 1.87035 1.89574 1.92623 1.92054 1.85916 1.97821 1.89206 1.83418 1.94236 1.92019 1.89209 2.14242 2.10664 2.03382 1.98522 1.84747 1.93215 1.92260 1.88321 1.89150 2.10595 2.10821 2.06895 2.11848 2.09134 2.07325 2.10831 2.08805 2.08682 2.10956 2.08656 2.08702 2.10835 2.12449 2.05034 2.10398 2.08333 2.09583 2.10654 2.08012 2.09635 2.04064 2.16319 2.07931 2.09738 2.09213 2.09367 2.09557 2.09223 2.09538 2.09901 2.08983 2.09432 2.09631 2.09203 2.09476 2.08659 2.09801 2.09858 2.08725 2.09831 2.09759 2.10452 2.05607 2.12259 2.09900 2.11675 2.06725 2.09527 2.09288 2.09504 2.09827 2.08979 2.09511 2.08996 2.09825 2.09496 0.53820 2.65148 -1.58556 2.72829 -1.39945 0.65532 -0.49989 1.65556 -2.57285 -0.01798 3.09736 -3.07298 0.04236 1.34439 -2.82531 -0.72101 -1.79181 0.32167 2.42596 -0.02577 3.12001 3.10994 -0.02747 -1.04697 3.10136 1.09918 3.06674 0.93188 -1.07029 0.98263 -1.15223 3.12878 0.84216 -1.22857 2.99289 2.99410 0.92337 -1.13836 -1.18772 3.02473 0.96300 -2.93790 1.17963 -0.84059 1.26868 -0.89697 -2.91719 -0.86229 -3.02794 1.23502 -0.38837 2.77891 1.73313 -1.38278 -2.45967 0.70760 -1.22849 1.89988 0.87530 -2.27951 2.92217 -0.23265 -1.81404 1.31152 0.32395 -2.83368 2.42145 -0.73618 3.12403 -0.02173 -0.00463 3.13279 -3.12281 0.02906 0.00583 -3.12548 3.13510 0.00501 0.00938 -3.12071 -3.12973 0.03199 -0.00376 -3.12523 0.00015 3.13960 -3.13728 0.00217 -0.00255 3.14107 3.12876 -0.01080 -0.15626 2.97554 2.98111 -0.17029 -0.00862 3.12572 3.12138 -0.02746 -0.00266 -3.13041 3.11862 -0.00913 -3.14122 0.00462 0.00968 -3.12766 -3.13957 -0.01902 -0.00798 3.11257 0.00323 -3.14099 -3.13622 0.00274 -0.00204 -3.14100 3.13752 -0.00144 0.00208 3.13449 -3.13225 0.00016 0.00352 -3.12889 3.13125 -0.00116 -0.00375 3.13851 3.13342 -0.00750 0.00038 3.13734 -3.12076 0.01620 -0.00396 -3.14112 3.13696 -0.00020 0.00563 -3.14038 -3.13131 0.00586 -0.00001 -0.00007 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00004 0.00001 0.00001 0.00000 0.00009 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 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0.00000 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00126 0.00111 0.00114 -0.00021 -0.00032 -0.00014 -0.00040 -0.00051 -0.00033 0.00001 -0.00052 0.00020 -0.00033 0.00039 0.00041 0.00008 -0.00104 -0.00102 -0.00135 -0.00050 -0.00035 0.00106 0.00121 0.00032 0.00043 0.00038 0.00040 0.00051 0.00046 0.00031 0.00042 0.00037 -0.00056 -0.00038 -0.00031 -0.00059 -0.00040 -0.00034 -0.00065 -0.00047 -0.00040 0.00123 0.00139 0.00135 0.00122 0.00139 0.00134 0.00148 0.00164 0.00160 0.00057 0.00110 0.00062 0.00114 0.00065 0.00118 -0.00169 -0.00193 -0.00180 -0.00204 -0.00162 -0.00186 -0.00081 -0.00089 -0.00118 -0.00126 -0.00083 -0.00091 -0.00025 -0.00021 -0.00001 0.00003 0.00027 0.00031 0.00003 0.00007 -0.00002 0.00030 0.00006 0.00038 0.00005 0.00016 -0.00003 0.00008 -0.00001 -0.00001 -0.00005 -0.00005 -0.00002 -0.00003 -0.00006 -0.00007 0.00160 0.00163 0.00145 0.00148 -0.00002 0.00004 -0.00034 -0.00028 -0.00003 -0.00001 -0.00014 -0.00011 -0.00013 -0.00015 -0.00016 -0.00017 0.00017 0.00055 0.00020 0.00058 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00011 -0.00006 0.00007 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00008 0.00000 -0.00046 -0.00038 0.00011 0.00003 0.00009 0.00002 -0.00007 0.00000 -0.00015 -0.00008 2.75977 1.88744 2.42839 2.41645 2.79374 2.57971 1.93316 2.76270 2.60633 1.93755 2.93276 2.93498 2.09346 2.98012 2.90112 2.09103 2.87723 2.09240 2.09490 2.87030 2.08761 2.08695 2.09016 2.10249 2.68162 2.67912 2.68294 2.68591 2.66803 2.07424 2.67248 2.07500 2.84822 2.67254 2.07354 2.67100 2.07398 2.68054 2.68383 2.67400 2.07076 2.67028 2.07065 2.67394 2.07137 2.67477 2.07112 2.07029 2.07100 2.66388 2.06909 2.66850 2.07184 2.67384 2.07020 2.67289 2.07022 2.07067 1.90615 2.13247 2.07353 2.07400 2.10983 2.00845 2.16490 1.92353 1.95390 1.84771 1.92962 1.91770 1.88923 1.94396 1.86880 1.89545 1.93123 1.87851 1.94639 1.98674 1.87032 1.89564 1.92619 1.92068 1.85926 1.97819 1.89176 1.83413 1.94242 1.92032 1.89227 2.14243 2.10672 2.03372 1.98523 1.84736 1.93236 1.92255 1.88317 1.89149 2.10590 2.10824 2.06897 2.11846 2.09142 2.07320 2.10832 2.08798 2.08688 2.10954 2.08659 2.08701 2.10839 2.12454 2.05025 2.10403 2.08325 2.09584 2.10656 2.08015 2.09630 2.04069 2.16315 2.07930 2.09735 2.09215 2.09368 2.09557 2.09223 2.09538 2.09899 2.08986 2.09431 2.09631 2.09204 2.09475 2.08661 2.09800 2.09858 2.08725 2.09832 2.09758 2.10452 2.05613 2.12253 2.09901 2.11672 2.06727 2.09527 2.09286 2.09506 2.09827 2.08980 2.09510 2.08995 2.09827 2.09496 0.53946 2.65259 -1.58442 2.72807 -1.39977 0.65518 -0.50028 1.65505 -2.57318 -0.01797 3.09683 -3.07277 0.04203 1.34478 -2.82490 -0.72093 -1.79286 0.32065 2.42461 -0.02628 3.11966 3.11100 -0.02626 -1.04665 3.10178 1.09956 3.06714 0.93239 -1.06984 0.98294 -1.15181 3.12915 0.84161 -1.22894 2.99258 2.99351 0.92296 -1.13870 -1.18837 3.02426 0.96260 -2.93667 1.18103 -0.83924 1.26990 -0.89558 -2.91585 -0.86081 -3.02630 1.23662 -0.38779 2.78000 1.73375 -1.38164 -2.45902 0.70878 -1.23017 1.89795 0.87351 -2.28155 2.92055 -0.23451 -1.81485 1.31062 0.32277 -2.83494 2.42062 -0.73709 3.12378 -0.02194 -0.00464 3.13282 -3.12255 0.02937 0.00586 -3.12541 3.13507 0.00531 0.00943 -3.12033 -3.12968 0.03214 -0.00379 -3.12515 0.00013 3.13959 -3.13733 0.00212 -0.00256 3.14105 3.12870 -0.01087 -0.15465 2.97716 2.98256 -0.16881 -0.00864 3.12576 3.12104 -0.02774 -0.00269 -3.13042 3.11848 -0.00924 -3.14136 0.00448 0.00952 -3.12783 -3.13940 -0.01846 -0.00778 3.11315 0.00325 -3.14099 -3.13620 0.00275 -0.00205 -3.14100 3.13752 -0.00143 0.00204 3.13449 -3.13235 0.00010 0.00359 -3.12887 3.13129 -0.00117 -0.00374 3.13853 3.13344 -0.00746 0.00030 3.13734 -3.12122 0.01582 -0.00385 -3.14108 3.13706 -0.00018 0.00556 -3.14038 -3.13147 0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000011 0.007584 0.001876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.242025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 11 45 10 16 6 10 37 7 16 40 8 11 31 9 10 32 12 33 34 13 35 36 38 39 14 15 17 18 20 41 21 42 19 22 43 23 44 26 27 24 46 24 47 25 48 25 49 50 51 28 52 29 53 30 54 30 55 56 1.4605 0.9989 1.285 1.2787 1.4784 1.3651 1.023 1.462 1.3792 1.0253 1.5519 1.5531 1.1078 1.577 1.5351 1.1065 1.5226 1.1073 1.1086 1.5189 1.1047 1.1044 1.1061 1.1126 1.419 1.4177 1.4197 1.4213 1.4119 1.0976 1.4142 1.098 1.5072 1.4143 1.0973 1.4134 1.0975 1.4185 1.4202 1.415 1.0958 1.413 1.0957 1.415 1.0961 1.4154 1.096 1.0955 1.0959 1.4097 1.0949 1.4121 1.0964 1.4149 1.0955 1.4144 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 6 6 10 7 7 16 4 4 4 8 8 11 5 5 5 9 9 10 6 6 6 12 12 33 7 7 7 13 13 35 2 2 4 1 1 1 6 6 38 8 8 14 9 9 17 12 12 20 12 12 21 3 3 5 13 13 22 13 13 23 16 16 26 14 14 24 15 15 24 17 17 25 18 18 25 20 20 21 22 22 23 19 19 28 19 19 29 26 26 30 27 27 30 28 28 29 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 45 10 37 37 16 40 40 8 11 31 11 31 31 9 10 32 10 32 32 12 33 34 33 34 34 13 35 36 35 36 36 4 7 7 6 38 39 38 39 39 14 15 15 17 18 18 20 41 41 21 42 42 5 19 19 22 43 43 23 44 44 26 27 27 24 46 46 24 47 47 25 48 48 25 49 49 21 50 50 23 51 51 28 52 52 29 53 53 30 54 54 30 55 55 29 56 56 109.2149 122.1836 118.8079 118.8267 120.8757 115.0949 124.0286 110.2072 111.9526 105.8654 110.564 109.881 108.2356 111.378 107.0755 108.5961 110.6507 107.6204 111.5377 113.8356 107.1633 108.6179 110.3648 110.0391 106.5221 113.3434 108.407 105.0907 111.2891 110.0185 108.4088 122.7519 120.7015 116.5293 113.7446 105.8524 110.7039 110.1571 107.8999 108.3752 120.6621 120.7914 118.5423 121.3802 119.8249 118.7887 120.7972 119.6365 119.5658 120.8686 119.5512 119.5776 120.7994 121.7241 117.476 120.549 119.3657 120.0819 120.6958 119.1821 120.1121 116.9202 123.9417 119.1358 120.1709 119.8703 119.9587 120.0671 119.8762 120.0565 120.2642 119.7387 119.9958 120.1095 119.8646 120.0211 119.553 120.207 120.2399 119.5905 120.2243 120.1831 120.5799 117.8043 121.6153 120.2637 121.2811 118.4446 120.05 119.9133 120.0367 120.222 119.7363 120.0411 119.7459 120.2212 120.0324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 10 10 10 37 37 37 6 6 37 37 16 16 16 40 40 40 7 7 40 40 4 4 4 11 11 11 31 31 31 4 4 4 8 8 8 31 31 31 5 5 5 10 10 10 32 32 32 5 5 9 9 32 32 6 6 33 33 34 34 7 7 35 35 36 36 8 8 15 15 8 8 14 14 9 9 18 18 9 9 17 17 12 12 41 41 12 12 42 42 3 3 5 5 13 13 43 43 13 13 44 44 16 16 27 27 16 16 26 26 14 14 46 46 15 15 47 47 17 17 48 48 18 18 49 49 19 19 52 52 19 19 53 53 26 26 54 54 27 27 55 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 6 38 39 8 11 31 8 11 31 2 7 2 7 9 10 32 9 10 32 3 19 3 19 12 33 34 12 33 34 12 33 34 1 38 39 1 38 39 1 38 39 13 35 36 13 35 36 13 35 36 2 4 2 4 2 4 14 15 14 15 14 15 17 18 17 18 17 18 20 41 20 41 21 42 21 42 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 26 27 26 27 25 48 25 48 25 49 25 49 28 52 28 52 29 53 29 53 21 50 21 50 20 50 20 50 23 51 23 51 22 51 22 51 30 54 30 54 30 55 30 55 29 56 29 56 28 56 28 30.8368 151.9186 -90.8461 156.3194 -80.1827 37.5471 -28.6413 94.8567 -147.4136 -1.0302 177.4654 -176.0687 2.427 77.0281 -161.8783 -41.3111 -102.6633 18.4302 138.9975 -1.4767 178.7633 178.1862 -1.5739 -59.9868 177.6947 62.9786 175.7112 53.3928 -61.3233 56.3004 -66.0181 179.2658 48.2525 -70.3918 171.4798 171.5493 52.9051 -65.2234 -68.0515 173.3043 55.1758 -168.3295 67.5881 -48.162 72.6899 -51.3925 -167.1426 -49.4058 -173.4882 70.7617 -22.2518 159.2197 99.3009 -79.2277 -140.9289 40.5425 -70.387 108.8553 50.1513 -130.6064 167.4278 -13.3298 -103.9369 75.1443 18.5609 -162.3578 138.7387 -42.18 178.9937 -1.2452 -0.2654 179.4957 -178.9239 1.6651 0.3342 -179.0768 179.6279 0.2872 0.5374 -178.8033 -179.3204 1.8327 -0.2154 -179.0623 0.0085 179.8856 -179.7528 0.1243 -0.146 179.9703 179.2649 -0.6189 -8.9528 170.4857 170.8049 -9.7567 -0.494 179.0906 178.8419 -1.5735 -0.1524 -179.3593 178.6838 -0.5231 -179.9788 0.2648 0.5546 -179.2018 -179.8839 -1.0896 -0.4572 178.3372 0.1849 -179.9657 -179.6921 0.1572 -0.1169 -179.9661 179.7667 -0.0826 0.1191 179.5929 -179.4645 0.0094 0.2018 -179.2722 179.4075 -0.0665 -0.215 179.8236 179.532 -0.4295 0.0219 179.7564 -178.8063 0.9283 -0.2266 -179.9728 179.7348 -0.0114 0.3226 -179.9307 -179.4111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.27909999999974 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AuxInfo=1/0/N:24,25,30,20,21,22,23,28,29,14,15,17,18,26,27,8,9,11,12,13,19,6,7,16,10,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.3,25.3,29.1,30.1/rA:56OO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s2s4s7;s1s6;s8;s9;s12;s12;s3s5;s13;s13;s16;s14;s15;s17;s18;s20s21;s22s23;s19;s19;s26;s27;s28s29;s6;s7;s8;s8;s9;s9;s4;s11;s11;s5;s14;s15;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1754494 0.0909482 0.0768846 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= 328 328 330 330 331 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 21955 LenP2D= 65482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 9.84D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 330 330 333 333 333 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1301.21871107008 -1301.21384917718 0.004861892895 -1301.55948687336 -0.345637696177 -1301.59691268397 -0.037425810610 -1301.74516109647 -0.148248412500 -1301.74953157283 -0.004370476358 -1301.75011675153 -0.000585178698 -1301.75047592371 -0.000359172189 -1301.75049651472 -0.000020591009 -1301.75045763961 0.000038875115 -1301.75047697818 -0.000019338568 -1301.75047423559 0.000002742590 -1301.75047751259 -0.000003277004 -1301.75047759892 -0.000000086327 -1301.75047760342 -0.000000004500 -1301.75047760352 -0.000000000100 -1301.75047760357 -0.000000000052 -1301.75047760356 0.000000000008 -1301.75047760 18 1.296379207903e+03 -8.611722602076e+03 3.224098871879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.53446405e-02 8.13850238e-01 6.90359166e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000412834 -0.019529114 0.019629642 0.022856179 0.009374903 0.064126776 -0.005271518 -0.011579454 -0.071274763 0.004765194 0.005130605 0.011375039 -0.000953893 0.003793513 -0.006717630 -0.003830757 0.001594970 0.002604542 0.012624667 0.001983981 -0.003158637 -0.004710242 0.006125089 -0.000531464 -0.003187905 -0.014521558 0.005349173 -0.022446408 -0.003110619 -0.066990165 -0.001459258 0.003860177 -0.001145281 -0.010764447 0.001011530 0.000018406 0.003012801 -0.005713781 0.007181422 0.000429033 0.000837717 0.002616131 -0.000534418 -0.001658050 -0.001444152 -0.005553582 0.012101151 0.064623754 -0.001815703 0.002357248 0.010790207 0.004388126 -0.003139440 -0.003416841 -0.009130518 0.002455848 -0.005259751 0.007551557 0.006129012 0.005690849 0.002680441 -0.005440815 -0.010124338 -0.007334178 0.006618052 0.003412305 -0.000792750 -0.003268040 -0.011397777 0.008742928 0.001371744 -0.004572192 -0.008804996 0.003061646 -0.005951522 -0.001518533 -0.006331697 -0.006520395 -0.003132925 0.007524871 0.004193706 0.002097815 -0.009611899 -0.002686697 0.005586364 0.006075052 0.006485330 0.009539156 -0.003102390 0.005930542 -0.009296734 -0.005145213 -0.008309702 0.000906448 -0.002561689 0.015639306 0.001103624 -0.003098179 0.002729307 0.000801742 -0.003265018 0.001326390 0.001644325 0.003650727 -0.002100484 0.002570377 0.005202200 -0.002559375 0.000765803 -0.004382658 -0.003526430 0.003035632 0.005870103 -0.005041179 0.000815092 0.007700292 -0.005063048 0.002424549 0.000719614 0.001043190 -0.002252811 0.002959636 0.005329686 -0.005065695 -0.002863822 -0.002646794 0.000380536 -0.000493989 -0.000203216 0.003530791 -0.003379761 -0.001195925 0.000963462 0.000196099 -0.000459551 0.003329365 0.002898958 0.001873681 0.001221646 -0.001793356 -0.003957537 -0.003744907 0.002793843 0.001921890 -0.000777701 -0.001611328 -0.004539986 0.004542275 0.000903980 -0.002341652 -0.004466853 0.001347389 -0.003054954 -0.001671197 -0.000512208 -0.001816725 -0.001589230 0.003282012 0.000083367 0.001401172 -0.004161677 -0.000452419 0.002457548 0.002657452 0.002525162 0.003525676 -0.001313661 0.001960779 0.071274763 0.011870151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1301.77483517469 -1301.77488352186 -0.000048347164 -1301.77488348116 0.000000040696 -1301.77488372284 -0.000000241683 -1301.77488375643 -0.000000033590 -1301.77488376635 -0.000000009912 -1301.77488376663 -0.000000000286 -1301.77488376669 -0.000000000056 -1301.77488376668 0.000000000011 -1301.77488377 9 1.295153786108e+03 -8.553114478340e+03 3.195319659545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754517 -18.748664 -18.727933 -14.044103 -14.024195 -10.017696 -9.999273 -9.960012 -9.959679 -9.949965 -9.926900 -9.924213 -9.922264 -9.919604 -9.917797 -9.914844 -9.914759 -9.914563 -9.914500 -9.913857 -9.913541 -9.913314 -9.912062 -9.911747 -9.911224 -9.911109 -9.908245 -9.907623 -9.907169 -9.906372 -0.967070 -0.941151 -0.918432 -0.864425 -0.845534 -0.787867 -0.783798 -0.781626 -0.740337 -0.720666 -0.694135 -0.686440 -0.682438 -0.680703 -0.677876 -0.664188 -0.620012 -0.609964 -0.587260 -0.563013 -0.557526 -0.550778 -0.548809 -0.545555 -0.536411 -0.534549 -0.523505 -0.497492 -0.475973 -0.466760 -0.463031 -0.454839 -0.445056 -0.433139 -0.426366 -0.417846 -0.415344 -0.410380 -0.408674 -0.405914 -0.401937 -0.392707 -0.389413 -0.382470 -0.380710 -0.378378 -0.377345 -0.372453 -0.366716 -0.364099 -0.359696 -0.358612 -0.346103 -0.340354 -0.332033 -0.325698 -0.324115 -0.320231 -0.315755 -0.313010 -0.310532 -0.305982 -0.303513 -0.302616 -0.298260 -0.282059 -0.241833 -0.234835 -0.233902 -0.231910 -0.230583 -0.228867 -0.228387 -0.225245 -0.211723 -0.211120 -0.201127 -0.072395 -0.051365 -0.047359 -0.045613 -0.043056 -0.042649 -0.039005 0.014930 0.046303 0.057721 0.065547 0.073371 0.079430 0.083908 0.086418 0.093557 0.098360 0.102911 0.107844 0.109780 0.111412 0.115843 0.124039 0.125154 0.127199 0.128484 0.130545 0.135480 0.135990 0.142148 0.147210 0.154030 0.156782 0.158014 0.161324 0.162207 0.165599 0.172172 0.174858 0.184091 0.185447 0.192698 0.193840 0.200226 0.201103 0.208144 0.212135 0.217139 0.222259 0.226679 0.229632 0.237027 0.240420 0.247217 0.253217 0.260857 0.262332 0.267015 0.271370 0.272532 0.276751 0.278787 0.285479 0.286382 0.292220 0.296485 0.304739 0.305607 0.310198 0.314503 0.317973 0.321377 0.329241 0.331918 0.333922 0.340184 0.344171 0.347183 0.349543 0.353985 0.355541 0.356905 0.363624 0.364768 0.367231 0.370882 0.374347 0.374908 0.377845 0.380079 0.384660 0.387246 0.393271 0.395149 0.398406 0.400875 0.405438 0.406721 0.408270 0.409700 0.415773 0.418923 0.423035 0.428775 0.433894 0.434390 0.440664 0.450450 0.456984 0.460024 0.470944 0.473853 0.479460 0.482556 0.486048 0.491380 0.495074 0.499064 0.516406 0.523498 0.536547 0.543557 0.548979 0.553353 0.557862 0.575239 0.590732 0.593677 0.603245 0.605592 0.612913 0.619639 0.621864 0.622769 0.627871 0.641094 0.645878 0.654472 0.659594 0.661286 0.665247 0.687280 0.694011 0.700307 0.712898 0.717167 0.720694 0.735426 0.746388 0.761011 0.764042 0.774278 0.803959 0.825813 0.839394 0.848151 0.854050 0.869417 0.876211 0.897277 0.900340 0.906346 0.913057 0.917330 0.920170 0.925260 0.932000 0.942885 0.960028 0.964013 0.981266 0.990245 0.993438 1.005366 1.009065 1.020045 1.029910 1.033094 1.039496 1.055913 1.061618 1.069497 1.075982 1.086810 1.093516 1.104582 1.115178 1.132542 1.134995 1.143295 1.152571 1.166499 1.172491 1.190164 1.205560 1.217258 1.235998 1.256836 1.261081 1.281896 1.301813 1.307328 1.321696 1.344934 1.365156 1.386936 1.406768 1.477275 1.480865 1.497019 1.519568 1.561359 1.688519 1.729661 1.749091 22.284921 22.310934 22.331216 22.442506 22.493634 22.498561 22.535991 22.546406 22.549036 22.550128 22.554778 22.592997 22.606680 22.628249 22.636632 22.648200 22.665525 22.668652 22.670855 22.676214 22.677825 22.699409 22.768448 22.772377 22.775739 31.516519 31.532534 41.514357 41.566097 41.580062 29.117754 29.118422 29.117742 22.044082 22.044277 15.956465 15.956976 15.958679 15.957322 15.959172 15.955692 15.955927 15.953643 15.955463 15.954774 15.955603 15.955607 15.956079 15.955470 15.955862 15.954854 15.956309 15.955954 15.956102 15.956028 15.955744 15.954659 15.954391 15.955635 15.954560 2.360075 2.418010 2.536636 2.118773 2.157614 1.489208 1.492895 1.498761 1.537193 1.544421 1.628052 1.638948 1.606251 1.618811 1.605349 1.684276 1.608779 1.563292 1.644376 1.487368 1.486480 1.431116 1.504242 1.533078 1.496622 1.503244 1.428818 1.302125 1.212796 1.060837 1.077992 1.390582 1.334807 1.338691 1.493855 1.309266 1.350544 1.350041 1.456898 1.393435 1.309276 1.272146 1.402304 1.308494 1.384892 1.199650 1.278307 1.409108 1.398384 1.610399 1.367438 1.398846 1.926853 1.334914 1.170843 1.311535 1.139618 1.186167 1.501937 1.387044 1.425170 1.354888 1.454188 1.502995 1.360503 2.067195 1.776452 1.204144 1.243432 1.614956 1.254233 1.295592 1.424014 1.882329 1.979994 2.016257 2.388594 1.663147 1.625103 1.449354 1.420125 1.394514 1.388080 1.798211 1.903961 1.365574 1.620463 1.496587 1.221389 1.189144 1.570772 1.461710 1.228852 1.600834 1.277924 1.545942 1.459654 1.306174 1.318584 1.360509 1.200140 1.210511 1.215614 1.208849 1.239943 1.267745 1.377764 1.323189 1.423674 1.473382 1.374843 1.503714 1.387846 1.352674 1.432169 1.635419 1.409283 1.342357 1.652720 1.712173 1.482383 1.497604 1.663577 1.360948 1.173636 1.335081 1.139178 1.389590 1.316191 1.602646 1.536045 1.369849 1.290891 1.309512 1.336850 1.257173 1.442663 1.600227 1.593887 1.367673 1.500575 1.549255 1.567284 1.515328 1.556162 1.433825 1.474207 2.012941 1.625126 1.539152 1.737627 1.515396 1.845324 1.843350 1.792084 1.800985 1.823930 1.702464 1.875425 1.794798 1.754152 1.778193 1.593039 1.762341 1.831542 1.938389 1.839327 1.597310 1.795113 1.748208 1.885751 1.858830 1.792619 2.104780 1.803592 1.957898 1.995445 1.919358 1.938865 1.981641 2.032352 1.739651 2.232417 2.279836 2.212360 2.201657 1.862642 2.303226 2.139117 2.101604 1.695321 2.028840 1.974397 1.846731 2.092252 2.154424 2.266555 2.070885 2.203775 2.272897 2.204959 2.007841 2.237741 2.106561 2.072932 2.235496 2.394904 2.744006 3.053790 3.154781 2.419349 2.453243 2.223609 1.917639 2.009638 2.004975 2.085424 2.105087 2.364638 2.450939 2.350725 2.332277 2.575469 2.611915 2.760123 2.383989 2.296068 2.392349 2.436304 2.667861 2.636926 2.703057 2.649737 2.753818 2.812036 2.920322 2.868643 2.885731 2.923899 2.921870 2.923614 2.929327 2.852015 2.932270 2.920446 2.924173 2.962131 2.870617 2.864705 2.911604 2.838762 2.960401 2.958817 2.919421 2.959198 2.937763 2.986327 3.019831 2.858434 2.832487 2.807759 2.772636 2.694283 2.739446 2.713197 2.751406 2.671038 2.589818 2.627738 2.677653 2.762855 2.691559 2.742327 2.755183 2.775765 2.791742 2.863947 2.957993 2.761755 2.759263 3.077276 2.983862 2.911884 2.891099 2.965673 2.969475 3.054959 3.521982 3.794027 4.936748 5.157209 5.162630 57.410519 57.408428 57.408279 57.408323 57.412891 57.408893 57.409682 57.406322 57.405367 57.406039 57.407352 57.401108 57.390048 57.397678 57.394036 57.391913 57.388168 57.391766 57.393284 57.395540 57.396808 57.394962 57.381778 57.381142 57.381496 80.073420 80.072696 105.848958 105.842272 105.843624 1.295153786108D+03 PT19182.800S 2017-10-10T07:15:08.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13226 0.85957 0.93854 0.89863 1.13856 1.17119 1.15898 0.37325 0.40605 0.37143 1.13239 0.85929 0.96286 0.84699 1.09993 1.26327 1.06210 0.38340 0.42901 0.23317 1.13242 0.85927 0.96873 0.84066 1.26728 1.08256 1.06741 0.41689 0.39283 0.20460 1.15918 0.83104 0.82398 0.74149 1.11419 0.97116 1.01979 0.38039 0.14131 0.18873 1.15918 0.83113 0.82281 0.73022 0.98614 1.13054 0.98928 0.18719 0.41335 0.15157 1.17438 0.81408 0.73205 0.57064 0.91583 0.78066 0.88670 0.11684 0.01829 0.08472 1.17433 0.81399 0.72625 0.63942 0.81005 0.85467 0.93754 0.00324 0.05747 0.19047 1.17422 0.81410 0.71720 0.73017 0.89544 0.90390 0.89251 0.13133 0.23460 0.17736 1.17424 0.81407 0.72162 0.70735 0.86547 0.89940 0.92032 0.07905 0.21777 0.22321 1.17450 0.81398 0.79013 0.24960 0.76008 0.89433 0.84395 0.13774 0.05959 0.03961 1.17440 0.81413 0.74404 0.61059 0.91885 0.83886 0.83488 0.12087 0.11968 0.14392 1.17437 0.81393 0.75777 0.36043 0.88350 0.82502 0.88837 -0.15025 0.01926 -0.13404 1.17436 0.81393 0.75444 0.38350 0.87837 0.82451 0.90061 -0.07186 0.05963 -0.18066 1.17435 0.81403 0.75167 0.53459 0.90418 0.82870 0.90102 0.07405 0.20225 0.22906 1.17437 0.81402 0.75336 0.53566 0.91277 0.82815 0.88847 0.16429 0.23823 0.12099 1.17446 0.81396 0.79169 0.24751 0.87789 0.77499 0.87047 0.10225 0.16755 0.06262 1.17436 0.81394 0.75390 0.55799 0.87606 0.81442 0.94008 0.06567 0.15536 0.24602 1.17436 0.81401 0.75118 0.54759 0.89537 0.82804 0.90825 0.17875 0.23586 0.08886 1.17431 0.81387 0.75582 0.43101 0.87296 0.91279 0.84004 0.00343 -0.15864 0.06399 1.17439 0.81412 0.75632 0.50953 0.90866 0.82340 0.88847 0.10283 0.20417 0.04901 1.17439 0.81411 0.75673 0.50851 0.89821 0.81877 0.90277 0.01181 0.16721 0.17538 1.17438 0.81411 0.75457 0.51534 0.89450 0.82417 0.90633 0.14311 0.23532 0.00588 1.17438 0.81412 0.75519 0.51108 0.88082 0.81723 0.92456 0.02957 0.16345 0.16841 1.17438 0.81415 0.75536 0.52174 0.91691 0.81865 0.88652 0.14678 0.14701 0.06191 1.17439 0.81414 0.75441 0.52533 0.89465 0.81789 0.90943 0.15344 0.15840 0.05527 1.17437 0.81399 0.75439 0.54910 0.87431 0.91027 0.83800 0.14580 0.12837 0.20394 1.17436 0.81401 0.75262 0.54493 0.87766 0.92896 0.82213 0.12295 0.21258 0.15543 1.17439 0.81413 0.75680 0.50636 0.86892 0.92599 0.82631 0.06935 0.15790 0.12314 1.17439 0.81413 0.75667 0.50283 0.87585 0.91202 0.83297 0.09954 0.05084 0.20328 1.17440 0.81414 0.75765 0.51247 0.88452 0.90356 0.82877 0.17901 0.01217 0.16480 0.50315 0.22849 0.49739 0.21086 0.50925 0.26875 0.51214 0.26271 0.51056 0.25542 0.50761 0.24723 0.49430 0.18690 0.51593 0.27722 0.51722 0.27730 0.48717 0.17792 0.52058 0.24384 0.52118 0.24645 0.50749 0.17925 0.51816 0.22497 0.47359 0.15730 0.51948 0.25159 0.51900 0.24982 0.51954 0.24373 0.51933 0.24978 0.51918 0.24674 0.51970 0.24731 0.51512 0.22532 0.51661 0.22122 0.51871 0.24681 0.51873 0.24719 0.51860 0.24732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.448473 -0.272422 -0.232642 -0.371265 -0.401400 -0.094190 -0.207421 -0.670848 -0.622493 0.236492 -0.320220 0.561630 0.463169 -0.413894 -0.430318 0.116608 -0.397794 -0.422264 0.290403 -0.230892 -0.227903 -0.267690 -0.238826 -0.243418 -0.257343 -0.392528 -0.405633 -0.223282 -0.222499 -0.231501 0.268366 0.291753 0.221996 0.225148 0.234025 0.245164 0.318803 0.206857 0.205476 0.334904 0.235577 0.232364 0.313267 0.256863 0.369110 0.228929 0.231174 0.236739 0.230885 0.234087 0.232998 0.259565 0.262174 0.234476 0.234081 0.234077 0.00000 -10.01770 -9.99927 -9.96001 -9.95968 -9.94996 -9.92690 -9.92421 -9.92226 -9.91960 -9.91780 -9.91484 -9.91476 -9.91456 -9.91450 -9.91386 -9.91354 -9.91331 -9.91206 -9.91175 -9.91122 -9.91111 -9.90824 -9.90762 -9.90717 -9.90637 -0.96707 -0.94115 -0.91843 -0.86442 -0.84553 -0.78787 -0.78380 -0.78163 -0.74034 -0.72067 -0.69414 -0.68644 -0.68244 -0.68070 -0.67788 -0.66419 -0.62001 -0.60996 -0.58726 -0.56301 -0.55753 -0.55078 -0.54881 -0.54556 -0.53641 -0.53455 -0.52350 -0.49749 -0.47597 -0.46676 -0.46303 -0.45484 -0.44506 -0.43314 -0.42637 -0.41785 -0.41534 -0.41038 -0.40867 -0.40591 -0.40194 -0.39271 -0.38941 -0.38247 -0.38071 -0.37838 -0.37734 -0.37245 -0.36672 -0.36410 -0.35970 -0.35861 -0.34610 -0.34035 -0.33203 -0.32570 -0.32411 -0.32023 -0.31575 -0.31301 -0.31053 -0.30598 -0.30351 -0.30262 -0.29826 -0.28206 -0.24183 -0.23483 -0.23390 -0.23191 -0.23058 -0.22887 -0.22839 -0.22525 -0.21172 -0.21112 -0.20113 -0.07239 -0.05137 -0.04736 -0.04561 -0.04306 -0.04265 -0.03901 0.01493 0.04630 0.05772 0.06555 0.07337 0.07943 0.08391 0.08642 0.09356 0.09836 0.10291 0.10784 0.10978 0.11141 0.11584 0.12404 0.12515 0.12720 0.12848 0.13054 0.13548 0.13599 0.14215 0.14721 0.15403 0.15678 0.15801 0.16132 0.16221 0.16560 0.17217 0.17486 0.18409 0.18545 0.19270 0.19384 0.20023 0.20110 0.20814 0.21214 0.21714 0.22226 0.22668 0.22963 0.23703 0.24042 0.24722 0.25322 0.26086 0.26233 0.26702 0.27137 0.27253 0.27675 0.27879 0.28548 0.28638 0.29222 0.29649 0.30474 0.30561 0.31020 0.31450 0.31797 0.32138 0.32924 0.33192 0.33392 0.34018 0.34417 0.34718 0.34954 0.35399 0.35554 0.35690 0.36362 0.36477 0.36723 0.37088 0.37435 0.37491 0.37785 0.38008 0.38466 0.38725 0.39327 0.39515 0.39841 0.40088 0.40544 0.40672 0.40827 0.40970 0.41577 0.41892 0.42303 0.42878 0.43389 0.43439 0.44066 0.45045 0.45698 0.46002 0.47094 0.47385 0.47946 0.48256 0.48605 0.49138 0.49507 0.49906 0.51641 0.52350 0.53655 0.54356 0.54898 0.55335 0.55786 0.57524 0.59073 0.59368 0.60324 0.60559 0.61291 0.61964 0.62186 0.62277 0.62787 0.64109 0.64588 0.65447 0.65959 0.66129 0.66525 0.68728 0.69401 0.70031 0.71290 0.71717 0.72069 0.73543 0.74639 0.76101 0.76404 0.77428 0.80396 0.82581 0.83939 0.84815 0.85405 0.86942 0.87621 0.89728 0.90034 0.90635 0.91306 0.91733 0.92017 0.92526 0.93200 0.94288 0.96003 0.96401 0.98127 0.99024 0.99344 1.00537 1.00906 1.02005 1.02991 1.03309 1.03950 1.05591 1.06162 1.06950 1.07598 1.08681 1.09352 1.10458 1.11518 1.13254 1.13500 1.14330 1.15257 1.16650 1.17249 1.19016 1.20556 1.21726 1.23600 1.25684 1.26108 1.28190 1.30181 1.30733 1.32170 1.34493 1.36516 1.38694 1.40677 1.47728 1.48087 1.49702 1.51957 1.56136 1.68852 1.72966 1.74909 22.28492 22.31093 22.33122 22.44251 22.49363 22.49856 22.53599 22.54641 22.54904 22.55013 22.55478 22.59300 22.60668 22.62825 22.63663 22.64820 22.66552 22.66865 22.67086 22.67621 22.67783 22.69941 22.76845 22.77238 22.77574 31.51652 31.53253 41.51436 41.56610 41.58006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85952 0.94277 0.90712 1.10813 1.15578 1.18190 0.33567 0.41243 0.41650 1.13248 0.85924 0.96319 0.88024 1.11029 1.25000 1.02614 0.40829 0.45045 0.25393 1.13250 0.85921 0.96883 0.86747 1.21030 1.14166 1.02705 0.42186 0.40643 0.26640 1.15916 0.83104 0.82511 0.73110 1.09827 0.99272 1.02189 0.34762 0.14742 0.19668 1.15913 0.83111 0.82031 0.73544 1.02011 1.06783 1.03286 0.25211 0.28491 0.22033 1.17437 0.81408 0.73389 0.56756 0.92726 0.77874 0.88212 0.12619 0.04045 0.07568 1.17432 0.81399 0.72889 0.63080 0.81763 0.85452 0.93372 0.02109 0.05741 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0.29457 0.48190 0.16662 0.51615 0.25423 0.51603 0.25303 0.51154 0.21790 0.51340 0.22260 0.46809 0.16159 0.51587 0.25650 0.51581 0.25546 0.51581 0.25208 0.51578 0.25539 0.51551 0.25273 0.51576 0.25444 0.50931 0.21430 0.51783 0.26574 0.51564 0.25341 0.51567 0.25497 0.51555 0.25311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452128 -0.334253 -0.301721 -0.351005 -0.424136 -0.120343 -0.189670 -0.641435 -0.608215 0.217802 -0.282564 0.541049 0.449087 -0.395250 -0.438373 0.170905 -0.391007 -0.410696 0.259540 -0.227744 -0.223663 -0.248215 -0.235636 -0.239254 -0.247866 -0.347554 -0.346594 -0.227483 -0.242773 -0.228064 0.266716 0.289362 0.225195 0.222216 0.234869 0.273337 0.336391 0.197390 0.191540 0.351479 0.229624 0.230939 0.270563 0.264000 0.370319 0.227630 0.228729 0.232109 0.228829 0.231760 0.229804 0.276386 0.216434 0.230947 0.229358 0.231333 0.00000 9.13946196e-02 1.26560531e+00 -4.71754144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2323 3.2168 -1.1991 3.4409 -162.4635 -170.2892 -173.8559 -7.9094 15.4287 -4.2021 6.4060 -1.4197 -4.9864 -7.9094 15.4287 -4.2021 43.9178 4.4177 -49.3681 62.5362 -18.0910 7.8579 36.8670 -8.7015 41.6406 -30.2101 -7764.5754 -8753.6709 -3277.7728 1104.9099 -490.1270 1351.0895 1299.1986 -693.1731 1013.4930 -2464.3219 -1793.6922 -2099.1011 140.4280 -338.7295 575.4336 0 -1301.7748838 6.01E-9 2.273E-5 4.7627407,-1.0554908,-3.70725,-5.880446,11.470877,-3.1241681 C01 [X(C25H26N2O3)] 0.0913946 1.2656053 -0.4717541 @ 0.000071797 -0.000006290 -0.000009697 -0.000018824 -0.000017854 -0.000023401 -0.000001422 -0.000005876 0.000013556 -0.000011801 -0.000010162 0.000007413 0.000014515 -0.000067591 -0.000071517 0.000019665 -0.000057533 0.000028434 -0.000027861 -0.000098117 -0.000024816 -0.000035593 0.000039635 -0.000037420 -0.000032185 -0.000026604 0.000005151 0.000048775 0.000124685 0.000059251 -0.000014857 -0.000004520 0.000025637 0.000008719 0.000022002 0.000015618 0.000024349 -0.000008428 0.000028197 0.000009302 0.000009903 -0.000011925 0.000001636 -0.000010887 0.000009347 -0.000036751 0.000026978 -0.000039190 -0.000038450 -0.000026951 -0.000008297 -0.000003313 0.000021662 0.000007402 0.000015306 0.000011858 0.000033292 0.000003304 0.000003502 0.000008053 0.000003550 0.000000816 -0.000004943 0.000013870 0.000001116 0.000029176 -0.000002318 0.000004522 -0.000009867 -0.000005803 -0.000005404 -0.000003348 0.000000072 0.000005028 -0.000003320 -0.000004850 0.000003720 -0.000010871 0.000011491 -0.000006327 -0.000009242 -0.000004511 -0.000005471 -0.000010625 -0.000003892 -0.000000331 -0.000004607 0.000004543 -0.000012134 -0.000007289 0.000008724 0.000003843 0.000001215 0.000014124 0.000029597 0.000028183 0.000023381 -0.000008593 0.000015800 0.000001345 -0.000002648 0.000008803 0.000022575 0.000035778 -0.000006836 0.000007360 -0.000007666 -0.000000535 0.000000076 -0.000002864 -0.000004341 0.000006483 0.000000977 0.000010354 0.000006245 0.000008193 -0.000008420 -0.000015673 0.000032003 0.000026735 -0.000003507 -0.000002578 0.000007838 -0.000010827 -0.000000949 0.000000126 0.000008518 0.000021407 -0.000015880 -0.000003999 -0.000005666 -0.000012502 -0.000062147 0.000010438 -0.000002529 0.000003761 0.000000499 0.000001187 -0.000001269 0.000000474 -0.000000243 -0.000001600 0.000002681 0.000003532 -0.000002845 0.000005451 -0.000002471 0.000002850 0.000001939 -0.000001307 -0.000007293 0.000002656 0.000001289 -0.000000577 -0.000009571 -0.000008240 -0.000009150 -0.000006224 -0.000002147 -0.000003616 -0.000007616 -0.000009483 0.000005069 -0.000003058 -0.000004996 0.000003528 -0.000003451 -0.000005280 376.27909999999974 AuxInfo=1/0/N:24,25,30,20,21,22,23,28,29,14,15,17,18,26,27,8,9,11,12,13,19,6,7,16,10,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.3,25.3,29.1,30.1/rA:56OO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s2s4s7;s1s6;s8;s9;s12;s12;s3s5;s13;s13;s16;s14;s15;s17;s18;s20s21;s22s23;s19;s19;s26;s27;s28s29;s6;s7;s8;s8;s9;s9;s4;s11;s11;s5;s14;s15;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000185904 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C25H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.27909999999974 0 1 AuxInfo=1/0/N:24,25,30,20,21,22,23,28,29,14,15,17,18,26,27,8,9,11,12,13,19,6,7,16,10,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.3,25.3,29.1,30.1/rA:56OO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s2s4s7;s1s6;s8;s9;s12;s12;s3s5;s13;s13;s16;s14;s15;s17;s18;s20s21;s22s23;s19;s19;s26;s27;s28s29;s6;s7;s8;s8;s9;s9;s4;s11;s11;s5;s14;s15;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10348.inp" -scrdir="/scratch/" chk=000185904-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 000185904 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000057 0.081862 0.023072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.596809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2760.8661467720 352 824 352 107 107 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 56 56 56 1.00e+00 60 F C25H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.27909999999974 AuxInfo=1/0/N:24,25,30,20,21,22,23,28,29,14,15,17,18,26,27,8,9,11,12,13,19,6,7,16,10,4,5,1,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.3,25.3,29.1,30.1/rA:56OO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s7;s2s4s7;s1s6;s8;s9;s12;s12;s3s5;s13;s13;s16;s14;s15;s17;s18;s20s21;s22s23;s19;s19;s26;s27;s28s29;s6;s7;s8;s8;s9;s9;s4;s11;s11;s5;s14;s15;s17;s18;s1;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1754494 0.0909482 0.0768846 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= 27028 NPrTT= 138258 LenC2= 21955 LenP2D= 65482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 9.84D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 328 330 330 331 332 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1301.26566561858 -1301.18266585630 0.082999762281 -1301.55791970255 -0.375253846249 -1301.64753552240 -0.089615819852 -1301.76698122634 -0.119445703938 -1301.77319571551 -0.006214489171 -1301.77392516376 -0.000729448257 -1301.77435870453 -0.000433540762 -1301.77439392492 -0.000035220392 -1301.77473088946 -0.000336964542 -1301.77474862926 -0.000017739795 -1301.77474391235 0.000004716906 -1301.77474943786 -0.000005525506 -1301.77474965001 -0.000000212158 -1301.77474965983 -0.000000009818 -1301.77474966001 -0.000000000174 -1301.77474966007 -0.000000000063 -1301.77474966 17 1.295154636531e+03 -8.553115962124e+03 3.195320429161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395182 IEndB= 395182 NGot= 939524096 MDV= 939269811 LenX= 939269811 LenY= 939145466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523180 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 5.42D+02 9.05D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 1.57D+02 1.95D+00. 168 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 5.21D-01 6.27D-02. 168 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.83D-04 7.25D-04. 115 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 3.81D-08 1.94D-05. 7 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 3.76D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 2.24D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 797 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.792 50.535 240.298 -0.624 19.185 276.587 543.253 109.917 407.690 0.183 71.618 603.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12947.100S 2017-10-10T08:09:39.000+02:00 -18.75452 -18.74864 -18.72793 -14.04410 -14.02420 -10.01769 -9.99927 -9.96000 -9.95968 -9.94996 -9.92689 -9.92421 -9.92226 -9.91959 -9.91779 -9.91483 -9.91475 -9.91456 -9.91449 -9.91385 -9.91354 -9.91331 -9.91205 -9.91173 -9.91121 -9.91110 -9.90824 -9.90761 -9.90717 -9.90636 -0.96707 -0.94115 -0.91842 -0.86442 -0.84553 -0.78787 -0.78379 -0.78161 -0.74033 -0.72066 -0.69413 -0.68643 -0.68243 -0.68070 -0.67787 -0.66419 -0.62001 -0.60996 -0.58726 -0.56301 -0.55752 -0.55077 -0.54881 -0.54555 -0.53641 -0.53455 -0.52350 -0.49748 -0.47597 -0.46676 -0.46303 -0.45483 -0.44505 -0.43313 -0.42636 -0.41784 -0.41534 -0.41038 -0.40867 -0.40591 -0.40193 -0.39271 -0.38941 -0.38247 -0.38071 -0.37838 -0.37734 -0.37245 -0.36672 -0.36410 -0.35969 -0.35861 -0.34610 -0.34035 -0.33203 -0.32569 -0.32410 -0.32022 -0.31575 -0.31301 -0.31053 -0.30598 -0.30351 -0.30261 -0.29826 -0.28205 -0.24183 -0.23483 -0.23390 -0.23191 -0.23058 -0.22887 -0.22839 -0.22524 -0.21172 -0.21111 -0.20113 -0.07239 -0.05137 -0.04736 -0.04561 -0.04305 -0.04265 -0.03901 0.01493 0.04630 0.05773 0.06556 0.07337 0.07945 0.08391 0.08642 0.09356 0.09836 0.10291 0.10785 0.10979 0.11142 0.11584 0.12404 0.12516 0.12721 0.12849 0.13054 0.13549 0.13599 0.14214 0.14722 0.15402 0.15678 0.15802 0.16134 0.16222 0.16560 0.17217 0.17485 0.18409 0.18545 0.19270 0.19385 0.20023 0.20111 0.20815 0.21215 0.21716 0.22227 0.22666 0.22963 0.23706 0.24040 0.24723 0.25324 0.26087 0.26235 0.26704 0.27138 0.27252 0.27682 0.27880 0.28551 0.28642 0.29223 0.29646 0.30472 0.30562 0.31020 0.31450 0.31799 0.32139 0.32927 0.33194 0.33394 0.34016 0.34417 0.34718 0.34955 0.35398 0.35555 0.35693 0.36364 0.36477 0.36726 0.37089 0.37435 0.37493 0.37786 0.38011 0.38474 0.38727 0.39326 0.39518 0.39844 0.40090 0.40544 0.40671 0.40830 0.40973 0.41583 0.41893 0.42305 0.42879 0.43391 0.43441 0.44068 0.45045 0.45701 0.46001 0.47095 0.47388 0.47946 0.48253 0.48606 0.49138 0.49509 0.49908 0.51639 0.52350 0.53654 0.54356 0.54902 0.55338 0.55788 0.57526 0.59072 0.59367 0.60326 0.60561 0.61292 0.61964 0.62187 0.62275 0.62786 0.64111 0.64589 0.65445 0.65961 0.66132 0.66526 0.68728 0.69399 0.70030 0.71290 0.71716 0.72069 0.73543 0.74641 0.76106 0.76405 0.77426 0.80396 0.82580 0.83939 0.84816 0.85403 0.86941 0.87620 0.89728 0.90035 0.90635 0.91306 0.91736 0.92017 0.92526 0.93201 0.94290 0.96004 0.96402 0.98129 0.99025 0.99344 1.00537 1.00909 1.02005 1.02993 1.03310 1.03951 1.05592 1.06163 1.06950 1.07598 1.08683 1.09352 1.10460 1.11518 1.13254 1.13500 1.14330 1.15256 1.16650 1.17247 1.19017 1.20556 1.21727 1.23601 1.25683 1.26108 1.28189 1.30180 1.30733 1.32170 1.34494 1.36513 1.38696 1.40674 1.47728 1.48087 1.49703 1.51957 1.56136 1.68848 1.72967 1.74909 22.28493 22.31094 22.33123 22.44251 22.49364 22.49856 22.53600 22.54641 22.54904 22.55014 22.55479 22.59300 22.60669 22.62826 22.63664 22.64820 22.66553 22.66866 22.67086 22.67622 22.67783 22.69942 22.76846 22.77238 22.77575 31.51652 31.53253 41.51437 41.56610 41.58006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452084 -0.334214 -0.301748 -0.351051 -0.424033 -0.119897 -0.189480 -0.641652 -0.608441 0.217713 -0.283011 0.541025 0.449371 -0.395303 -0.438275 0.170871 -0.390801 -0.411081 0.259640 -0.227728 -0.223732 -0.248206 -0.235532 -0.239245 -0.247863 -0.347623 -0.346604 -0.227519 -0.242814 -0.228056 0.266704 0.289356 0.225209 0.222274 0.234871 0.273358 0.336370 0.197477 0.191570 0.351483 0.229652 0.230897 0.270472 0.264104 0.370310 0.227636 0.228744 0.232111 0.228796 0.231752 0.229782 0.276377 0.216441 0.230949 0.229361 0.231319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.081774 -0.334214 -0.301748 -0.014680 -0.072550 0.146807 0.099876 -0.194169 -0.100212 0.217713 0.106036 0.541025 0.449371 -0.165652 -0.207379 0.170871 -0.120330 -0.146977 0.259640 -0.000092 0.005012 -0.016095 -0.006736 -0.007493 -0.018081 -0.071247 -0.130163 0.003430 -0.013452 0.003262 0.00000 -9.71925597e-01 9.28440865e-01 -1.60055083e-01 3.31791829e+02 5.05346669e+01 2.40298090e+02 -6.23662614e-01 1.91850670e+01 2.76587312e+02 -14.4911 -8.0761 -5.4719 -0.0004 -0.0004 -0.0001 1.2572 8.8238 16.0637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2111 7.2054 15.9283 19.0930 20.0446 31.9049 35.0735 42.0422 54.2447 60.9669 87.0780 94.3879 123.9869 130.3703 135.5313 159.2787 166.2247 185.2070 218.8935 245.6282 256.1755 295.5654 310.7130 331.6260 332.9577 349.4228 349.9571 399.0157 402.5052 402.8226 413.3339 429.5809 448.0503 473.3122 498.0719 512.8855 533.6508 539.5142 565.1275 590.2197 601.9471 614.5763 616.1887 617.4462 648.2224 653.6030 683.4382 689.5679 702.3160 704.5767 708.1125 715.7878 756.6618 761.0625 795.0458 805.0570 820.9901 850.6146 853.5567 854.0741 862.6601 866.0885 869.7980 908.5041 922.1823 930.9568 936.2466 975.8568 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