Gaussian 09 GINC-KIMIK2069 CBGUSER 000295668 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,22,23,12,15,18,14,9,10,7,20,17,6,21,8,16,11,13,19,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,13.3,14.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s4s7;s6;s7;s5s8;s4;s12;s1s11s15;s13;s14s17;s2s3s11;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s18;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32588.inp" -scrdir="/scratch/" chk=000295668.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295668 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 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 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 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 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 (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 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 17 17 18 18 20 20 21 22 22 23 23 24 24 25 26 26 26 16 19 26 19 8 10 14 13 21 43 7 9 11 27 10 12 28 9 13 29 30 31 32 33 16 19 34 15 35 36 17 18 37 38 16 39 40 18 20 41 42 21 22 23 24 44 25 45 25 46 47 48 49 50 1.2057 1.3753 1.4539 1.2084 1.5109 1.4975 1.5014 1.4119 1.4067 0.9992 1.5498 1.5388 1.5484 1.12 1.546 1.5394 1.1201 1.5436 1.5 1.1263 1.1036 1.1109 1.1113 1.1124 1.5403 1.509 1.1257 1.5306 1.1066 1.1118 1.3893 1.545 1.1108 1.1109 1.5037 1.1162 1.1088 1.4832 1.4392 1.1125 1.107 1.4393 1.4064 1.4093 1.3848 1.0872 1.3839 1.0841 1.4194 1.0877 1.0893 1.0953 1.0941 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 10 13 13 21 7 7 7 9 9 11 6 6 6 10 10 12 4 4 4 9 9 13 6 6 6 8 8 30 4 4 4 7 7 32 6 6 6 16 16 19 7 7 7 15 15 35 5 5 8 4 4 4 18 18 37 12 12 12 16 16 39 1 1 11 13 13 18 14 14 14 17 17 41 2 2 3 17 17 21 5 5 20 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 48 48 49 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 26 26 26 26 10 14 14 21 43 43 9 11 27 11 27 27 10 12 28 12 28 28 9 13 29 13 29 29 8 30 31 30 31 31 7 32 33 32 33 33 16 19 34 19 34 34 15 35 36 35 36 36 8 17 17 18 37 38 37 38 38 16 39 40 39 40 40 11 15 15 18 20 20 17 41 42 41 42 42 3 11 11 21 22 22 20 23 23 24 44 44 25 45 45 25 46 46 24 47 47 48 49 50 49 50 50 116.85 110.1036 112.2214 111.376 107.8496 126.0219 126.0097 110.942 111.2895 108.2546 110.4007 108.2222 107.5973 109.6511 111.8695 108.1782 110.6624 108.1363 108.2276 107.8685 107.9446 111.5822 112.5561 109.0235 107.907 109.9778 110.507 110.4871 110.3602 109.1716 106.2692 109.9127 113.2085 108.0344 109.731 109.2678 106.5613 110.7598 110.0692 108.9853 110.3223 107.9718 108.6705 111.5484 109.9718 109.7078 109.6128 110.418 105.4023 125.4039 109.572 124.9411 109.5726 108.1676 112.8364 109.2057 109.724 107.2443 110.5942 110.265 110.6604 108.7992 110.3822 106.0266 120.0409 124.6387 115.3198 122.0898 107.8422 130.056 110.164 109.7317 109.9326 109.0916 111.2958 106.5496 122.0809 108.0993 129.8179 106.6547 134.3052 119.0401 108.0732 130.0158 121.9089 118.8203 119.7781 121.4015 117.1809 121.0222 121.7968 121.3917 120.0843 118.524 121.658 119.8209 118.521 102.5048 109.6752 109.5121 112.1134 111.9159 110.7907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 26 26 19 19 19 10 10 10 14 14 14 8 8 8 14 14 14 8 8 8 10 10 10 21 21 43 43 13 13 43 43 9 9 9 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 7 9 9 9 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 10 10 10 28 28 28 4 4 4 13 13 13 29 29 29 4 4 9 9 29 29 6 6 19 19 34 34 6 6 16 16 34 34 7 7 7 35 35 35 36 36 36 5 5 8 8 4 4 4 37 37 37 38 38 38 12 12 39 39 40 40 13 13 13 20 20 20 13 13 18 18 17 17 22 22 17 17 21 21 5 5 20 20 20 20 44 44 21 21 45 45 22 22 46 46 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 21 21 21 21 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 11 48 49 50 9 13 29 9 13 29 7 32 33 7 32 33 18 37 38 18 37 38 8 17 8 17 20 23 20 23 10 12 28 10 12 28 10 12 28 8 30 31 8 30 31 8 30 31 16 19 34 16 19 34 16 19 34 4 32 33 4 32 33 4 32 33 15 35 36 15 35 36 15 35 36 6 30 31 6 30 31 6 30 31 5 17 5 17 5 17 1 15 1 15 1 15 2 3 2 3 2 3 16 39 40 16 39 40 16 39 40 18 20 18 20 17 41 42 17 41 42 17 41 42 1 11 1 11 1 11 14 41 42 14 41 42 21 22 21 22 5 23 5 23 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 -0.7785 179.6756 -179.9404 60.7981 -60.9803 -64.2113 173.9154 55.5127 171.1219 49.2486 -69.1542 63.1929 -59.9008 -177.6606 -171.6557 65.2505 -52.5093 -67.4861 173.5586 55.0868 168.553 49.5977 -68.8741 177.7423 0.9279 -6.039 177.1467 -0.858 179.6641 -177.0773 3.4448 53.9401 -69.226 171.6598 177.2867 54.1207 -64.9935 -64.6666 172.1674 53.0532 -56.3088 -178.3962 64.2781 179.8352 57.7477 -59.5779 62.3175 -59.77 -177.0957 -50.6249 71.6452 -169.2691 73.0303 -164.6996 -45.6139 -169.0675 -46.7973 72.2884 -56.9625 68.1514 -175.3506 66.9128 -167.9733 -51.4753 -174.7084 -49.5944 66.9035 -56.033 -177.8686 66.6418 -178.6247 59.5397 -55.9499 63.052 -58.7836 -174.2732 60.2977 -177.5277 -61.0792 179.273 -58.5524 57.8961 -61.0318 61.1428 177.5913 165.6344 -18.0278 46.7035 -136.9587 -73.637 102.7008 -127.7619 51.9707 110.1158 -70.1516 -8.5055 171.2271 100.3923 -79.1068 -137.0793 43.4217 -18.8857 161.6152 54.4973 -65.8807 177.1347 176.5401 56.1621 -60.8225 -67.7699 171.8521 54.8675 -179.4795 -0.622 3.688 -177.4545 48.4002 -71.7244 171.4056 166.7124 46.5878 -70.2822 -76.0052 163.8702 47.0001 126.1164 -53.6023 -112.6338 67.6475 3.317 -176.4017 -18.5129 101.9974 -140.7166 162.9079 -76.5817 40.7043 0.0847 -179.944 178.8201 -1.2086 0.4807 -179.9904 -179.4958 0.0331 -179.9727 0.1227 -0.0041 -179.9087 179.391 -0.7137 -0.0243 179.871 -0.0322 -179.941 179.8708 -0.038 -0.0126 179.9247 -179.907 0.0303 0.0419 -179.8962 179.9521 0.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17497 LenP2D= 54432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.51D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00443 0.00468 0.00535 0.00662 0.00672 0.00740 0.00883 0.00981 0.01269 0.01426 0.01502 0.01564 0.01691 0.01737 0.01757 0.01944 0.01978 0.02012 0.02034 0.02076 0.02131 0.02152 0.02189 0.02471 0.02719 0.03270 0.03480 0.03788 0.03990 0.04048 0.04249 0.04311 0.04405 0.04498 0.04646 0.04733 0.04893 0.04943 0.05005 0.05349 0.05468 0.05623 0.05780 0.06001 0.06080 0.06201 0.06424 0.06715 0.06858 0.07875 0.08250 0.08495 0.08897 0.08970 0.09006 0.09079 0.09271 0.09360 0.10127 0.10241 0.10656 0.11279 0.11597 0.12280 0.14315 0.15024 0.15710 0.15986 0.15994 0.16000 0.16000 0.16004 0.16034 0.16284 0.16687 0.16970 0.18550 0.19587 0.20753 0.21692 0.22005 0.22619 0.23495 0.23871 0.24551 0.24602 0.25001 0.25060 0.25362 0.25836 0.26453 0.26757 0.27159 0.27343 0.27489 0.27829 0.28298 0.28649 0.29762 0.30291 0.30785 0.31027 0.31236 0.31335 0.31560 0.31673 0.31884 0.32000 0.32255 0.32339 0.32386 0.32472 0.32490 0.32506 0.32559 0.32708 0.32921 0.32933 0.33244 0.33414 0.33535 0.34242 0.34296 0.34505 0.34921 0.35091 0.35225 0.35267 0.35747 0.37556 0.38955 0.41330 0.41653 0.42380 0.42632 0.43955 0.44940 0.47036 0.47880 0.49067 0.50520 0.87181 1.01437 RFO step: Lambda=-1.10666018D-07. 1 2 0.00108502 0.00000073 0.00000059 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 2.37647 2.63740 2.80742 2.37261 2.81726 2.79761 2.81025 2.65698 2.65063 1.92237 2.94041 2.92711 2.96830 2.10054 2.92476 2.92571 2.09343 2.93111 2.84792 2.13386 2.09558 2.08842 2.12211 2.09035 2.92958 2.87981 2.08475 2.94053 2.09137 2.08778 2.62895 2.92287 2.08890 2.11704 2.86662 2.09543 2.08455 2.84845 2.73937 2.09391 2.09368 2.72728 2.68293 2.66625 2.66306 2.07123 2.66646 2.07119 2.69522 2.07083 2.07078 2.07605 2.08412 2.08368 2.01855 1.93198 1.97647 1.97899 1.90140 2.19270 2.18858 1.93806 1.96350 1.88221 1.92499 1.87264 1.87863 1.90280 1.95519 1.88666 1.94576 1.88347 1.88765 1.90888 1.89422 1.91400 1.97901 1.86625 1.90088 1.92686 1.90215 1.94570 1.91610 1.89852 1.87371 1.94384 1.94486 1.88913 1.90289 1.90960 1.87188 1.92267 1.93377 1.91806 1.93433 1.87743 1.87617 1.95812 1.90521 1.91404 1.89530 1.92608 1.86239 2.17737 1.91128 2.19443 1.93854 1.87995 1.94296 1.92013 1.90525 1.87588 1.94352 1.89056 1.94805 1.87820 1.90183 1.89989 2.10072 2.16097 2.02110 2.11646 1.87199 2.29473 1.90213 1.90887 1.90760 1.93361 1.94161 1.86959 2.14108 1.92348 2.21857 1.86815 2.34055 2.07448 1.87193 2.27562 2.13563 2.07737 2.10443 2.10138 2.05074 2.12397 2.10847 2.11384 2.09008 2.07926 2.11430 2.08513 2.08375 1.82687 1.92431 1.92125 1.94282 1.94145 1.90621 -0.01146 3.14132 -3.13747 1.05462 -1.04956 -1.07859 3.03742 0.96278 2.95988 0.79270 -1.28194 1.09042 -1.03867 -3.09287 -2.94941 1.20469 -0.84951 -1.16640 3.01301 0.96066 2.89651 0.79274 -1.25962 3.13334 0.00665 -0.04118 3.11532 -0.00295 3.14010 -3.11171 0.03134 0.92658 -1.23540 2.96972 3.09368 0.93170 -1.14636 -1.12048 3.00073 0.92266 -0.94889 -3.05471 1.16340 -3.13772 1.03964 -1.02543 1.10400 -1.00182 -3.06689 -0.88242 1.26433 -2.94800 1.29190 -2.84454 -0.77369 -2.95354 -0.80680 1.26406 -0.99571 1.15750 -3.08350 1.17185 -2.95813 -0.91594 -3.04087 -0.88767 1.15452 -0.93624 -3.03792 1.21065 -3.07398 1.10753 -0.92709 1.14124 -0.96043 -2.99505 1.00732 3.10478 -1.13284 3.12393 -1.06180 0.98377 -1.06397 1.03349 3.07906 2.93006 -0.22884 0.80524 -2.35366 -1.27024 1.85405 -2.21918 0.89341 1.91759 -1.25300 -0.12879 2.98380 1.98320 -1.14658 -2.16000 0.99341 -0.11284 3.04057 0.91019 -1.15184 3.03995 3.01760 0.95557 -1.13582 -1.22990 2.99125 0.89986 3.13092 -0.00754 0.00442 -3.13404 0.85216 -1.26406 2.97742 2.93201 0.81579 -1.22592 -1.29672 2.87024 0.82853 2.20075 -0.91072 -2.01298 1.15874 0.04445 -3.06702 -0.30744 1.79362 -2.41193 2.83016 -1.35197 0.72567 0.00561 3.14152 -3.13241 0.00351 -0.00162 3.13866 -3.13856 0.00172 -3.13638 0.00797 -0.00098 -3.13981 3.13896 -0.00383 -0.00099 3.13940 -0.00040 -3.14075 3.13844 -0.00191 -0.00044 3.14069 -3.14085 0.00029 0.00115 -3.13998 3.14151 0.00037 -0.00001 -0.00008 0.00002 -0.00011 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 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0.00005 -0.00007 -0.00005 -0.00001 -0.00003 -0.00001 -0.00004 -0.00009 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00046 -0.00046 -0.00002 -0.00002 -0.00001 -0.00001 0.00010 -0.00002 -0.00006 -0.00009 0.00008 0.00004 0.00008 0.00004 -0.00003 -0.00007 -0.00006 0.00014 -0.00011 -0.00006 0.00001 0.00004 -0.00003 0.00007 -0.00004 -0.00022 -0.00002 0.00020 0.00001 -0.00002 0.00001 -0.00009 0.00006 0.00006 -0.00003 0.00011 0.00018 -0.00002 -0.00002 -0.00011 -0.00015 0.00003 -0.00003 0.00002 -0.00007 0.00001 0.00004 0.00002 0.00000 -0.00002 0.00013 0.00007 -0.00021 -0.00004 0.00007 -0.00003 0.00021 -0.00019 -0.00012 0.00010 -0.00001 0.00001 -0.00016 -0.00017 0.00034 -0.00001 0.00003 -0.00002 0.00015 0.00018 -0.00017 -0.00012 0.00001 -0.00004 -0.00007 -0.00001 0.00009 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00006 -0.00008 0.00001 0.00006 -0.00007 0.00001 -0.00008 0.00007 0.00000 -0.00007 0.00008 -0.00016 -0.00004 -0.00001 0.00009 0.00009 0.00003 -0.00015 -0.00016 -0.00023 -0.00022 -0.00022 0.00016 0.00012 0.00025 0.00119 0.00115 0.00128 -0.00004 -0.00011 -0.00003 -0.00108 -0.00115 -0.00107 -0.00030 -0.00038 -0.00027 0.00054 0.00046 0.00057 0.00006 -0.00025 -0.00145 -0.00175 0.00018 0.00016 0.00168 0.00166 0.00000 -0.00005 -0.00005 -0.00001 -0.00006 -0.00006 0.00013 0.00008 0.00008 0.00018 0.00019 0.00033 0.00010 0.00011 0.00025 0.00009 0.00010 0.00024 0.00037 0.00054 0.00045 0.00038 0.00055 0.00047 0.00028 0.00046 0.00037 -0.00012 -0.00007 -0.00003 -0.00001 0.00004 0.00007 -0.00014 -0.00010 -0.00006 0.00022 0.00031 0.00027 0.00014 0.00023 0.00019 0.00028 0.00037 0.00033 -0.00022 -0.00024 -0.00012 -0.00025 -0.00027 -0.00015 -0.00024 -0.00026 -0.00015 -0.00165 -0.00130 -0.00176 -0.00140 -0.00179 -0.00144 -0.00113 -0.00070 -0.00142 -0.00099 -0.00116 -0.00073 0.00028 0.00026 0.00053 0.00052 0.00029 0.00028 -0.00058 -0.00071 -0.00053 -0.00064 -0.00077 -0.00059 -0.00064 -0.00077 -0.00058 0.00055 0.00021 0.00025 -0.00010 -0.00057 -0.00062 -0.00057 -0.00042 -0.00047 -0.00043 -0.00044 -0.00049 -0.00044 0.00124 0.00079 0.00119 0.00074 0.00125 0.00080 0.00074 0.00098 0.00085 0.00119 0.00143 0.00129 -0.00009 -0.00013 -0.00049 -0.00052 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00005 -0.00008 0.00009 0.00004 0.00006 0.00001 0.00005 0.00004 0.00008 0.00007 -0.00006 -0.00008 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00003 2.37650 2.63740 2.80741 2.37251 2.81743 2.79773 2.81040 2.65698 2.65066 1.92230 2.94047 2.92725 2.96813 2.10055 2.92469 2.92572 2.09343 2.93092 2.84793 2.13391 2.09558 2.08841 2.12210 2.09037 2.92949 2.87974 2.08479 2.94057 2.09135 2.08776 2.62895 2.92282 2.08892 2.11704 2.86651 2.09545 2.08453 2.84841 2.73931 2.09392 2.09369 2.72733 2.68286 2.66619 2.66304 2.07120 2.66646 2.07115 2.69513 2.07081 2.07076 2.07601 2.08409 2.08365 2.01854 1.93195 1.97601 1.97854 1.90138 2.19268 2.18857 1.93805 1.96360 1.88219 1.92493 1.87255 1.87871 1.90283 1.95527 1.88670 1.94573 1.88340 1.88759 1.90902 1.89411 1.91395 1.97903 1.86628 1.90085 1.92693 1.90211 1.94548 1.91607 1.89872 1.87372 1.94382 1.94487 1.88904 1.90295 1.90966 1.87185 1.92279 1.93395 1.91803 1.93431 1.87731 1.87602 1.95816 1.90519 1.91406 1.89523 1.92609 1.86242 2.17739 1.91129 2.19441 1.93867 1.88002 1.94275 1.92009 1.90532 1.87585 1.94374 1.89037 1.94793 1.87830 1.90183 1.89990 2.10056 2.16081 2.02144 2.11645 1.87202 2.29471 1.90228 1.90904 1.90743 1.93348 1.94161 1.86954 2.14101 1.92346 2.21866 1.86814 2.34057 2.07446 1.87193 2.27564 2.13562 2.07739 2.10449 2.10130 2.05075 2.12403 2.10840 2.11384 2.09000 2.07934 2.11430 2.08506 2.08383 1.82670 1.92427 1.92124 1.94291 1.94154 1.90624 -0.01161 3.14116 -3.13770 1.05440 -1.04978 -1.07843 3.03754 0.96303 2.96106 0.79385 -1.28067 1.09038 -1.03879 -3.09290 -2.95048 1.20354 -0.85058 -1.16670 3.01263 0.96039 2.89705 0.79319 -1.25905 3.13340 0.00641 -0.04263 3.11357 -0.00277 3.14026 -3.11003 0.03300 0.92657 -1.23545 2.96967 3.09367 0.93165 -1.14642 -1.12035 3.00081 0.92275 -0.94871 -3.05452 1.16374 -3.13762 1.03976 -1.02518 1.10409 -1.00172 -3.06665 -0.88205 1.26487 -2.94755 1.29228 -2.84399 -0.77322 -2.95326 -0.80634 1.26443 -0.99582 1.15743 -3.08353 1.17184 -2.95810 -0.91587 -3.04101 -0.88777 1.15446 -0.93602 -3.03761 1.21092 -3.07384 1.10776 -0.92690 1.14152 -0.96006 -2.99472 1.00711 3.10455 -1.13296 3.12368 -1.06206 0.98362 -1.06421 1.03323 3.07891 2.92841 -0.23014 0.80349 -2.35506 -1.27203 1.85261 -2.22031 0.89272 1.91617 -1.25399 -0.12996 2.98307 1.98348 -1.14631 -2.15947 0.99393 -0.11255 3.04085 0.90961 -1.15255 3.03943 3.01695 0.95479 -1.13641 -1.23054 2.99049 0.89928 3.13147 -0.00733 0.00466 -3.13415 0.85159 -1.26468 2.97684 2.93159 0.81531 -1.22635 -1.29716 2.86975 0.82809 2.20199 -0.90993 -2.01179 1.15947 0.04571 -3.06622 -0.30670 1.79460 -2.41108 2.83134 -1.35054 0.72696 0.00551 3.14140 -3.13290 0.00298 -0.00168 3.13862 -3.13859 0.00171 -3.13639 0.00793 -0.00103 -3.13989 3.13905 -0.00380 -0.00093 3.13941 -0.00035 -3.14071 3.13852 -0.00184 -0.00050 3.14062 -3.14086 0.00026 0.00116 -3.13996 3.14153 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000012 0.006600 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.954015e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 17 17 18 18 20 20 21 22 22 23 23 24 24 25 26 26 26 16 19 26 19 8 10 14 13 21 43 7 9 11 27 10 12 28 9 13 29 30 31 32 33 16 19 34 15 35 36 17 18 37 38 16 39 40 18 20 41 42 21 22 23 24 44 25 45 25 46 47 48 49 50 1.2576 1.3957 1.4856 1.2555 1.4908 1.4804 1.4871 1.406 1.4027 1.0173 1.556 1.549 1.5708 1.1116 1.5477 1.5482 1.1078 1.5511 1.5071 1.1292 1.1089 1.1051 1.123 1.1062 1.5503 1.5239 1.1032 1.5561 1.1067 1.1048 1.3912 1.5467 1.1054 1.1203 1.517 1.1089 1.1031 1.5073 1.4496 1.108 1.1079 1.4432 1.4197 1.4109 1.4092 1.096 1.411 1.096 1.4262 1.0958 1.0958 1.0986 1.1029 1.1026 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 8 8 10 13 13 21 7 7 7 9 9 11 6 6 6 10 10 12 4 4 4 9 9 13 6 6 6 8 8 30 4 4 4 7 7 32 6 6 6 16 16 19 7 7 7 15 15 35 5 5 8 4 4 4 18 18 37 12 12 12 16 16 39 1 1 11 13 13 18 14 14 14 17 17 41 2 2 3 17 17 21 5 5 20 20 20 24 21 21 25 22 22 25 23 23 24 2 2 2 48 48 49 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 26 26 26 26 10 14 14 21 43 43 9 11 27 11 27 27 10 12 28 12 28 28 9 13 29 13 29 29 8 30 31 30 31 31 7 32 33 32 33 33 16 19 34 19 34 34 15 35 36 35 36 36 8 17 17 18 37 38 37 38 38 16 39 40 39 40 40 11 15 15 18 20 20 17 41 42 41 42 42 3 11 11 21 22 22 20 23 23 24 44 44 25 45 45 25 46 46 24 47 47 48 49 50 49 50 50 115.6542 110.6941 113.2433 113.388 108.942 125.6322 125.3965 111.0427 112.5005 107.8429 110.2937 107.2945 107.6377 109.0221 112.0242 108.0976 111.4836 107.9148 108.1543 109.3708 108.5308 109.6642 113.3892 106.9281 108.9124 110.4011 108.9854 111.4803 109.7842 108.7772 107.3557 111.3739 111.4321 108.239 109.0277 109.412 107.2506 110.161 110.7967 109.8965 110.8288 107.5687 107.4966 112.1923 109.1607 109.6665 108.5928 110.3564 106.707 124.754 109.5085 125.7315 111.0699 107.713 111.3234 110.0154 109.1627 107.4798 111.3557 108.3212 111.6151 107.6129 108.9671 108.8555 120.3622 123.8147 115.8006 121.2644 107.2571 131.4782 108.9841 109.3699 109.2973 110.7875 111.246 107.1195 122.6748 110.2071 127.1146 107.0369 134.1034 118.859 107.2538 130.3833 122.3628 119.0245 120.575 120.4003 117.4988 121.6946 120.8066 121.114 119.753 119.1329 121.1407 119.469 119.3902 104.6717 110.2549 110.0796 111.3155 111.2368 109.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 26 26 19 19 19 10 10 10 14 14 14 8 8 8 14 14 14 8 8 8 10 10 10 21 21 43 43 13 13 43 43 9 9 9 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 7 9 9 9 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 10 10 10 28 28 28 4 4 4 13 13 13 29 29 29 4 4 9 9 29 29 6 6 19 19 34 34 6 6 16 16 34 34 7 7 7 35 35 35 36 36 36 5 5 8 8 4 4 4 37 37 37 38 38 38 12 12 39 39 40 40 13 13 13 20 20 20 13 13 18 18 17 17 22 22 17 17 21 21 5 5 20 20 20 20 44 44 21 21 45 45 22 22 46 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 19 19 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 21 21 21 21 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 11 48 49 50 9 13 29 9 13 29 7 32 33 7 32 33 18 37 38 18 37 38 8 17 8 17 20 23 20 23 10 12 28 10 12 28 10 12 28 8 30 31 8 30 31 8 30 31 16 19 34 16 19 34 16 19 34 4 32 33 4 32 33 4 32 33 15 35 36 15 35 36 15 35 36 6 30 31 6 30 31 6 30 31 5 17 5 17 5 17 1 15 1 15 1 15 2 3 2 3 2 3 16 39 40 16 39 40 16 39 40 18 20 18 20 17 41 42 17 41 42 17 41 42 1 11 1 11 1 11 14 41 42 14 41 42 21 22 21 22 5 23 5 23 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 -0.6567 179.9845 -179.7636 60.4255 -60.1354 -61.7985 174.0313 55.1632 169.5885 45.4183 -73.4499 62.4766 -59.5114 -177.2081 -168.9885 69.0234 -48.6733 -66.8296 172.633 55.0415 165.9578 45.4205 -72.171 179.5273 0.3813 -2.3594 178.4946 -0.1691 179.9143 -178.2879 1.7954 53.0889 -70.7834 170.1521 177.255 53.3827 -65.6818 -64.1986 171.9291 52.8646 -54.3673 -175.0219 66.6582 -179.7782 59.5672 -58.7527 63.2545 -57.4001 -175.7201 -50.5588 72.4407 -168.9081 74.0204 -162.9801 -44.3289 -169.2255 -46.226 72.4252 -57.0498 66.3197 -176.6715 67.142 -169.4885 -52.4798 -174.229 -50.8595 66.1493 -53.6429 -174.0598 69.365 -176.126 63.4571 -53.1181 65.3882 -55.0288 -171.6039 57.7153 177.8911 -64.9068 178.9878 -60.8364 56.3657 -60.961 59.2148 176.4169 167.8801 -13.1116 46.137 -134.8547 -72.7791 106.2292 -127.1494 51.1889 109.8699 -71.7918 -7.3794 170.9589 113.6291 -65.6941 -123.7587 56.9181 -6.4652 174.2116 52.1499 -65.9956 174.1765 172.8955 54.7499 -65.0779 -70.4682 171.3862 51.5584 179.3886 -0.4319 0.253 -179.5675 48.8253 -72.4252 170.5935 167.9918 46.7413 -70.24 -74.2968 164.4527 47.4714 126.0938 -52.1805 -115.335 66.3907 2.5471 -175.7272 -17.6152 102.7666 -138.1936 162.156 -77.4622 41.5776 0.3212 179.996 -179.474 0.2008 -0.093 179.8318 -179.8264 0.0984 -179.7011 0.4569 -0.0561 -179.8981 179.8492 -0.2196 -0.0565 179.8746 -0.023 -179.9518 179.8192 -0.1095 -0.0255 179.9484 -179.9573 0.0166 0.0661 -179.9078 179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,22,23,12,15,18,14,9,10,7,20,17,6,21,8,16,11,13,19,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,13.3,14.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s4s7;s6;s7;s5s8;s4;s12;s1s11s15;s13;s14s17;s2s3s11;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s18;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.146790 0.000000 3.924581 2.262117 0.000000 5.484174 6.133395 5.705601 0.000000 6.199181 7.074814 7.737103 3.787227 0.000000 3.505282 3.255638 3.222721 2.917866 4.564149 0.000000 4.067359 4.205319 3.274651 2.491928 5.371685 1.549771 0.000000 5.197801 5.559715 5.705174 1.510901 2.587923 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10.882010 10.603264 4.789459 5.577456 11.937932 3.433366 3.895843 2.172444 3.452524 1.095834 2.181014 13.892545 9.857752 10.909756 7.656653 8.056851 7.828750 9.428864 9.480629 10.356349 10.445612 8.945317 7.737158 7.172310 11.878786 11.032310 5.752819 5.325553 6.029078 2.507700 4.357618 0.000000 10.097567 11.704962 12.328942 8.001272 4.700451 9.233909 9.937770 7.149529 7.702334 9.414213 10.007067 10.121725 5.682507 7.801794 10.837890 10.220343 5.347428 6.599979 11.412222 3.930745 3.410671 3.452422 2.170979 2.183801 1.095811 13.110603 9.484363 10.980048 7.518592 7.364608 7.546535 9.691974 10.072760 9.582348 10.864327 9.215224 8.733181 7.886582 11.832583 11.057368 6.916683 6.652736 5.074259 4.354616 2.511472 2.497518 0.000000 5.921651 2.059307 3.795866 8.266659 8.966631 5.420128 6.329355 7.642529 6.512680 7.489829 4.453107 7.104744 8.838946 9.599320 6.412754 5.508257 10.153195 10.614025 3.315756 11.041599 10.350224 12.457287 11.168718 13.139987 12.554439 1.098599 5.015379 5.882743 7.338485 6.214885 7.081714 7.243811 8.260316 4.263073 7.809028 7.820860 10.049772 9.622055 5.985059 7.265002 10.962049 11.536041 8.284053 13.091519 10.847835 14.233963 13.274361 0.000000 6.009943 2.134909 2.714947 7.390164 8.787587 4.759024 5.315397 7.026673 6.108747 6.376826 4.133225 6.235368 8.390188 8.641304 5.779982 5.248265 9.605324 9.831905 2.734500 10.668290 10.189457 12.081624 11.183537 12.924972 12.519318 1.102867 4.253930 4.639033 6.662972 6.081993 6.762172 6.039459 7.016826 4.366203 6.766470 7.092303 8.948348 8.629959 5.191149 6.741623 10.188956 10.703207 8.269933 12.591927 11.029229 14.006767 13.343996 1.817713 0.000000 5.321506 2.132528 2.716860 8.047938 9.360543 5.238297 5.778939 7.717393 6.537978 7.108941 4.128806 6.292191 9.022231 9.424228 5.413649 4.812920 10.237102 10.497538 2.729610 11.255712 10.739726 12.656136 11.684464 13.461617 13.020299 1.102635 5.088492 5.180071 7.589555 6.517089 6.937787 7.034019 7.699368 4.313908 6.836231 7.145437 9.704404 9.602088 4.763181 6.181530 10.693562 11.462692 8.810294 13.183892 11.491339 14.538512 13.814761 1.816668 1.797964 0.000000 0.4326003 0.0976246 0.0902362 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= 293 294 294 294 294 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17428 LenP2D= 54118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.94D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 296 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.84350510499 -1147.84201015308 0.001494951912 -1148.17758579956 -0.335575646478 -1148.12342209278 0.054163706783 -1148.29598443720 -0.172562344421 -1148.30965821067 -0.013673773477 -1148.31121687408 -0.001558663410 -1148.31146159146 -0.000244717372 -1148.31147867160 -0.000017080147 -1148.31148136910 -0.000002697496 -1148.31149172430 -0.000010355199 -1148.31148551250 0.000006211796 -1148.31149365904 -0.000008146537 -1148.31149387178 -0.000000212745 -1148.31149387367 -0.000000001889 -1148.31149387384 -0.000000000166 -1148.31149387387 -0.000000000029 -1148.31149387395 -0.000000000076 -1148.31149387 18 1.143543834792e+03 -7.357976516842e+03 2.725172714247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. 5.45987554e-01 3.72097348e-01 1.58858763e+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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005469901 -0.059972411 -0.053870116 -0.012092541 -0.015643776 0.003923246 0.043401303 0.054318298 -0.012481721 0.000363455 0.004240342 0.016518921 -0.011830359 0.021536895 -0.005675650 -0.000695289 0.001635524 0.008511040 0.003177409 0.008409271 0.006360115 -0.000492036 0.003440815 -0.008320779 -0.000650573 0.001048721 -0.003114148 -0.001540788 0.000550965 -0.009477913 -0.006204819 -0.011910856 -0.002167351 -0.008153663 0.005615644 -0.000978213 -0.004940254 -0.001303832 0.001617640 0.000705018 0.000568039 -0.011351667 0.011831851 0.008507542 -0.013914975 0.006993114 0.047156687 0.045085919 0.001360386 -0.008130985 0.002443792 0.000044210 0.012304891 -0.004909780 -0.037604404 -0.043855611 0.006343367 0.010614961 -0.007464442 0.002479575 0.002919828 -0.003881545 0.002255116 0.005736123 0.012019443 0.000005347 0.018577018 0.000731285 0.004425823 -0.012429336 -0.008223276 -0.002058566 -0.018100914 -0.000109800 -0.004631208 0.001006182 -0.005237498 0.004578297 -0.001932518 0.000496683 -0.004687652 -0.005890350 -0.001313832 -0.002662347 0.003827669 0.002035174 -0.000782672 0.001304839 -0.002696016 0.002976607 -0.001537585 0.000621635 0.003698976 -0.002275555 -0.002024067 0.005610725 -0.001088519 -0.003503312 0.000332263 0.006015726 0.012359588 -0.001599784 0.001289245 0.000249938 0.001428905 0.003450825 0.000762576 0.002074315 0.001083554 -0.003425037 0.000848268 0.000707361 -0.002217576 0.004484796 -0.005369895 -0.002002398 0.002159041 -0.001359904 -0.003908169 0.001951048 0.001147401 0.002061156 0.002577650 0.000002768 0.000979867 0.000944097 0.008330925 -0.013777328 0.003232547 -0.002919349 0.005323046 -0.001400970 0.001004360 -0.007993037 0.001227655 -0.005228497 0.001407375 -0.001403133 -0.002913620 -0.003617487 -0.000302204 0.005387529 -0.000708318 0.004006794 0.004077163 0.004045066 0.004169824 0.006360445 0.000494143 -0.000480862 0.059972411 0.012767489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.32666511907 -1148.32671162030 -0.000046501225 -1148.32671079660 0.000000823703 -1148.32671194334 -0.000001146746 -1148.32671199470 -0.000000051356 -1148.32671201602 -0.000000021318 -1148.32671201723 -0.000000001210 -1148.32671201738 -0.000000000152 -1148.32671201741 -0.000000000035 -1148.32671202 9 1.142670501626e+03 -7.318515868818e+03 2.705985538987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820839 -18.774060 -18.763041 -14.037938 -13.996049 -10.042180 -9.996334 -9.959476 -9.946732 -9.932593 -9.931680 -9.930975 -9.928896 -9.925878 -9.923487 -9.909676 -9.909422 -9.902704 -9.899856 -9.899830 -9.897660 -9.896601 -9.894226 -9.894055 -9.891352 -9.890400 -1.020877 -0.958421 -0.942627 -0.894469 -0.854835 -0.777558 -0.756655 -0.730221 -0.720029 -0.709033 -0.688947 -0.674042 -0.658946 -0.657642 -0.638256 -0.593093 -0.587438 -0.566992 -0.557300 -0.543734 -0.533772 -0.520859 -0.504508 -0.490637 -0.478264 -0.476544 -0.455694 -0.444932 -0.439501 -0.433814 -0.424710 -0.422911 -0.416361 -0.409889 -0.403476 -0.395368 -0.393980 -0.390077 -0.384643 -0.378304 -0.372735 -0.371845 -0.366196 -0.362145 -0.360592 -0.350174 -0.347785 -0.338760 -0.331188 -0.328486 -0.321413 -0.317792 -0.314051 -0.311772 -0.308894 -0.299791 -0.287579 -0.284617 -0.282767 -0.279510 -0.275002 -0.269736 -0.237112 -0.235189 -0.203375 -0.192918 -0.172745 -0.169895 -0.080077 -0.051781 -0.036552 -0.005539 0.031129 0.031758 0.045449 0.069981 0.073847 0.081332 0.088457 0.092124 0.101172 0.105839 0.108467 0.109638 0.114922 0.121660 0.125062 0.125285 0.129579 0.137608 0.139286 0.142078 0.146525 0.152546 0.157445 0.158082 0.159971 0.163943 0.167097 0.171926 0.177545 0.179043 0.182913 0.185303 0.187379 0.189356 0.197862 0.200699 0.206337 0.209153 0.214421 0.216582 0.224499 0.226662 0.229315 0.230389 0.238827 0.241251 0.246606 0.250413 0.253021 0.268781 0.270513 0.276909 0.281437 0.283105 0.286725 0.290481 0.292815 0.306002 0.311263 0.315130 0.320486 0.322069 0.330195 0.338838 0.342061 0.345525 0.356772 0.360650 0.363090 0.367605 0.368481 0.378724 0.380118 0.387077 0.390167 0.396482 0.399340 0.405350 0.406010 0.416889 0.422544 0.423726 0.427818 0.434998 0.439960 0.452239 0.456734 0.468953 0.473886 0.476880 0.485829 0.491924 0.496401 0.505137 0.508949 0.515577 0.516678 0.518934 0.524349 0.532819 0.551066 0.553692 0.567781 0.576420 0.582506 0.590382 0.606057 0.611434 0.620178 0.624811 0.625863 0.636604 0.641722 0.681416 0.692551 0.703735 0.710446 0.719788 0.730369 0.753467 0.762321 0.773972 0.787125 0.804586 0.808545 0.825311 0.835308 0.839473 0.849520 0.863460 0.867439 0.872352 0.891371 0.906553 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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 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 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 1.13256 0.85911 0.98022 0.85750 0.94543 1.18264 1.23372 0.34832 0.30187 0.34396 1.13244 0.85923 0.95614 0.89093 1.09585 1.15544 1.15526 0.30167 0.35084 0.36131 1.13253 0.85914 0.97539 0.85451 1.16179 1.09288 1.12296 0.34567 0.28872 0.40946 1.15939 0.83084 0.82602 0.79366 0.90233 0.89129 1.21796 0.06140 0.05053 0.38625 1.15910 0.83113 0.82016 0.75530 0.98884 0.98741 1.14945 0.18701 0.17170 0.43984 1.17435 0.81400 0.71760 0.63534 0.84059 0.85847 0.90519 0.04567 -0.04151 0.16225 1.17430 0.81402 0.71786 0.61724 0.90440 0.85178 0.86831 0.08547 0.03715 0.02564 1.17433 0.81395 0.72444 0.60254 0.88452 0.81313 0.90705 0.01892 -0.00605 0.12171 1.17428 0.81406 0.72109 0.66071 0.85368 0.88772 0.92321 0.08407 0.18671 0.21820 1.17433 0.81410 0.72820 0.66891 0.80607 0.91188 0.91141 0.03542 0.17931 0.22920 1.17426 0.81390 0.72078 0.69790 0.84778 0.94210 0.86753 0.05002 0.16580 0.04256 1.17428 0.81421 0.72180 0.64484 0.90180 0.89545 0.86393 0.17128 0.18022 0.09165 1.17431 0.81384 0.74899 0.39294 0.92298 0.81194 0.84900 -0.04714 -0.01888 0.19138 1.17434 0.81419 0.73224 0.63184 0.83538 0.87505 0.91454 0.04762 0.15243 0.19939 1.17423 0.81415 0.72264 0.66719 0.90465 0.85518 0.93301 0.16148 0.08680 0.20368 1.17470 0.81378 0.79385 0.37422 0.64579 0.90046 0.88257 0.17877 0.02614 0.04143 1.17424 0.81385 0.73745 0.43571 0.88744 0.89941 0.84207 -0.06238 -0.02587 0.18883 1.17423 0.81416 0.72143 0.65198 0.88789 0.87993 0.91655 0.13049 0.15237 0.18173 1.17465 0.81376 0.80233 0.29673 0.87491 0.79217 0.76128 0.08342 0.06835 0.14188 1.17430 0.81382 0.74783 0.45295 0.91996 0.88807 0.82029 -0.05319 -0.14225 0.20056 1.17432 0.81390 0.75826 0.31187 0.81668 0.94911 0.82845 0.01537 -0.04630 0.18537 1.17436 0.81403 0.74821 0.56109 0.90082 0.93253 0.78293 0.08263 0.19215 0.24430 1.17433 0.81414 0.74432 0.53892 0.90400 0.92067 0.80770 0.05464 0.16976 0.24972 1.17440 0.81416 0.75129 0.52586 0.91973 0.89960 0.78809 0.15856 -0.02531 0.24942 1.17441 0.81417 0.75305 0.53154 0.90394 0.91680 0.78182 0.06107 0.05886 0.22923 1.17437 0.81432 0.75205 0.67441 0.74336 0.98352 0.90256 0.09020 0.19993 0.16888 0.51604 0.25690 0.51420 0.23002 0.50832 0.29543 0.51501 0.30364 0.51167 0.22780 0.51124 0.29815 0.51605 0.26761 0.50803 0.20877 0.51472 0.27652 0.51197 0.23500 0.51696 0.26935 0.51141 0.29604 0.50276 0.24332 0.50986 0.24812 0.51132 0.26178 0.51122 0.28164 0.49409 0.20645 0.51646 0.25182 0.51542 0.25538 0.51649 0.26539 0.51625 0.26433 0.51265 0.24963 0.50983 0.24964 0.50947 0.24447 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 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.185338 -0.259111 -0.243033 -0.119678 -0.489939 -0.111959 -0.096176 -0.054532 -0.523726 -0.458828 -0.322632 -0.459445 0.160638 -0.377006 -0.523025 0.168280 0.109245 -0.510753 0.190529 0.177667 0.192971 -0.433049 -0.378203 -0.255788 -0.224903 -0.503590 0.227058 0.255779 0.196244 0.181357 0.260524 0.190615 0.216347 0.283199 0.208764 0.253031 0.213686 0.192550 0.253921 0.242020 0.226907 0.207139 0.299452 0.231727 0.229204 0.218120 0.219427 0.237723 0.240527 0.246063 0.00000 6.49398613e-01 3.84179043e-01 1.56231687e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6506 0.9765 3.9710 4.4099 -153.3431 -143.2495 -156.8913 -1.8415 13.5245 -11.3752 -2.1818 7.9118 -5.7300 -1.8415 13.5245 -11.3752 73.4289 -15.5363 3.9359 -33.4337 -48.8030 34.5914 30.2112 7.4476 13.2594 -34.9619 -11741.7235 -2165.8618 -1169.2278 -352.7277 324.4578 122.2311 -18.5548 -138.3012 -33.1197 -2311.3759 -2266.3813 -600.1810 -213.7955 -26.7883 2.1137 0 -1148.326712 9.276E-9 2.498E-5 -1.6220812,5.8821955,-4.2601143,-1.3691137,10.0550982,-8.4572094 C01[X(C21H24N2O3)] 0.6493986 0.384179 1.5623169 @ 0.000018550 0.000003831 0.000000238 -0.000040651 0.000059139 -0.000042058 -0.000068947 -0.000090004 0.000006440 0.000030952 -0.000011693 -0.000033789 0.000012539 -0.000028356 0.000047152 0.000029558 0.000018039 -0.000011488 0.000001977 -0.000020312 -0.000003249 0.000030927 0.000001041 0.000010161 -0.000080747 -0.000012480 0.000027255 -0.000025524 0.000007778 0.000018288 0.000047929 -0.000014223 -0.000039132 0.000010590 0.000048153 0.000000050 -0.000026190 0.000021160 0.000017121 0.000000317 -0.000013566 0.000009377 -0.000008737 -0.000107740 -0.000000786 -0.000029030 0.000053113 0.000050142 -0.000007726 -0.000007467 0.000004102 0.000031548 -0.000030314 -0.000006645 0.000077053 0.000002430 0.000036675 -0.000005410 0.000043714 -0.000036876 -0.000007503 -0.000025948 -0.000008363 0.000023142 -0.000002806 0.000007839 0.000007252 0.000003218 0.000021201 -0.000006046 -0.000027561 0.000007171 -0.000016004 0.000029371 -0.000003993 0.000067142 0.000004409 0.000033984 -0.000005087 -0.000002910 0.000004747 -0.000009089 0.000009715 -0.000007023 -0.000003337 0.000000836 0.000005347 -0.000003007 0.000003881 -0.000006704 0.000018594 -0.000004891 0.000003324 0.000010395 0.000012995 -0.000009196 0.000000002 0.000010078 -0.000003751 -0.000008392 -0.000002194 0.000007396 0.000003857 -0.000014827 0.000003557 0.000000935 -0.000002689 -0.000008212 -0.000004549 0.000012634 -0.000002834 0.000009270 0.000005200 -0.000006383 0.000000355 0.000025431 -0.000022028 -0.000007923 0.000005873 -0.000005473 -0.000026666 0.000000120 -0.000013621 0.000006534 0.000011697 0.000009652 -0.000002771 0.000012228 -0.000045059 -0.000003703 -0.000005837 0.000004038 -0.000008578 0.000011439 0.000001172 0.000006990 0.000009546 0.000001998 0.000007739 -0.000000128 0.000005566 -0.000023014 0.000006704 -0.000014856 -0.000012760 -0.000002918 -0.000010595 -0.000012754 -0.000004909 -0.000001877 328.2362999999998 AuxInfo=1/0/N:26,24,25,22,23,12,15,18,14,9,10,7,20,17,6,21,8,16,11,13,19,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,13.3,14.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s4s7;s6;s7;s5s8;s4;s12;s1s11s15;s13;s14s17;s2s3s11;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s18;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000295668 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,22,23,12,15,18,14,9,10,7,20,17,6,21,8,16,11,13,19,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,13.3,14.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s4s7;s6;s7;s5s8;s4;s12;s1s11s15;s13;s14s17;s2s3s11;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s18;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1006.inp" -scrdir="/scratch/" chk=000295668-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295668 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 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 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 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 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 (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| 0.000209 0.000057 0.057500 0.016351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.950207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2321.5331263383 308 720 308 94 94 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,22,23,12,15,18,14,9,10,7,20,17,6,21,8,16,11,13,19,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,13.3,14.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s4s7;s6;s7;s5s8;s4;s12;s1s11s15;s13;s14s17;s2s3s11;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s18;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.093557 0.000000 4.111637 2.327273 0.000000 5.563883 6.372283 5.644754 0.000000 6.248398 7.271803 7.714796 3.777181 0.000000 3.566828 3.462084 3.163795 2.930771 4.584835 0.000000 4.150760 4.419813 3.213908 2.501449 5.382963 1.555995 0.000000 5.251389 5.809367 5.651975 1.490830 2.581453 2.545611 2.962479 0.000000 3.795131 4.586667 4.654195 2.482411 3.103791 1.548963 2.559535 1.551076 0.000000 5.484867 5.676236 4.583729 1.480431 5.001769 2.527134 1.547719 2.444200 2.921787 0.000000 2.440432 2.395725 2.491538 4.377370 5.532986 1.570758 2.599822 3.937998 2.560134 3.946228 0.000000 3.567020 5.120921 3.734155 3.078675 5.859127 2.573882 1.548220 3.742485 3.167794 2.558821 3.029220 0.000000 6.008209 7.030023 7.062091 2.433494 1.406011 3.907560 4.365306 1.507055 2.555964 3.756458 5.115441 4.860812 0.000000 6.997153 7.769718 6.990918 1.487117 4.160341 4.371025 3.839872 2.486753 3.828919 2.480130 5.853956 4.343214 2.775683 0.000000 2.450698 4.483074 3.182011 4.464618 6.632261 3.014624 2.576478 4.796307 3.769224 3.949133 2.598376 1.556061 5.874826 5.818855 0.000000 1.257576 3.530377 3.089133 4.699267 6.015933 2.559133 2.969715 4.543034 3.169572 4.392837 1.550266 2.538037 5.545920 6.163614 1.516951 0.000000 6.977667 8.304367 8.110052 2.822499 2.284439 5.026437 5.154006 2.579798 3.766358 4.283204 6.281873 5.452630 1.391181 2.486209 6.622536 6.524423 0.000000 7.403373 8.725202 8.129234 2.501535 3.717109 5.287505 4.962547 3.054270 4.348341 3.828297 6.650146 5.171633 2.526670 1.546714 6.546320 6.786929 1.507336 0.000000 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4.633247 2.841953 3.353697 6.168792 5.894917 2.886097 7.505013 7.588199 8.788631 8.891124 9.924720 9.970106 4.919359 2.429791 0.000000 5.909727 5.683562 5.676307 2.151885 2.982974 2.758199 3.298714 1.129189 2.168144 2.664071 4.205007 4.420965 2.156254 2.865347 5.441454 5.121279 3.209762 3.658514 5.106757 4.295950 4.173826 5.653424 5.436802 6.624333 6.534470 6.841480 2.515406 4.023662 0.000000 3.988343 4.434801 5.044633 3.443964 2.858008 2.178681 3.512245 2.190884 1.108935 3.910295 2.780232 4.169533 2.823028 4.658437 4.522258 3.596395 4.175534 5.039513 4.069082 4.882872 4.225030 6.282195 5.211626 6.970088 6.519210 5.851242 2.458690 4.320210 2.487553 0.000000 3.253761 5.082253 5.010103 2.755154 3.273312 2.207784 2.880100 2.175022 1.105144 3.366291 2.810410 2.907131 2.771316 4.070125 3.387912 2.844845 3.766913 4.328589 4.282754 4.645082 4.387546 5.948598 5.513852 6.806650 6.623244 6.510196 3.094803 3.904001 3.084776 1.783883 0.000000 6.165583 5.614358 4.679632 2.160479 5.232537 2.810281 2.188558 2.720870 3.337323 1.122970 4.276012 3.516333 4.069362 2.844285 4.757117 5.040639 4.681764 4.306762 4.679137 6.061166 6.318766 7.287360 7.677193 8.478819 8.647708 6.473635 2.587790 2.430761 2.448078 4.129198 4.051004 0.000000 6.095430 6.474746 5.057079 2.107216 5.862977 3.490723 2.181067 3.393302 3.925563 1.106166 4.765958 2.737756 4.534343 2.629564 4.221412 4.987536 4.787755 3.996571 5.276206 6.233844 6.770454 7.310785 8.175981 8.614738 8.991424 7.362491 3.786400 2.529877 3.666653 4.961149 4.192104 1.794829 0.000000 2.522896 2.355554 3.321804 4.917492 5.270315 2.205403 3.539702 4.161744 2.682919 4.720609 1.103203 3.977285 5.138954 6.363061 3.503987 2.157049 6.406768 7.008243 2.133147 7.216148 6.590928 8.590964 7.484416 9.284765 8.798522 3.839871 2.597444 3.892170 4.376902 2.450913 2.951032 4.971256 5.638786 0.000000 4.480103 5.911315 4.189911 3.521265 6.705309 3.521078 2.178656 4.493993 4.168663 2.821937 4.013967 1.106706 5.586732 4.533163 2.178136 3.477867 5.984765 5.433395 4.531157 7.288510 7.655750 8.370431 8.967022 9.572475 9.836191 6.826520 4.324571 2.455976 5.125687 5.210203 3.928131 3.776242 2.548448 5.018712 0.000000 3.643939 5.780992 4.695261 2.695073 5.181856 2.893607 2.183776 3.350858 2.905682 2.746360 3.480896 1.104803 4.194267 3.888200 2.199536 2.881729 4.654354 4.428223 4.547519 5.824317 6.083063 6.936670 7.335689 8.043743 8.217025 6.984109 3.903084 3.080314 4.245972 3.931613 2.359919 3.815204 2.968172 4.230387 1.774368 0.000000 7.396371 8.220351 7.140785 2.105638 5.230366 4.877161 4.003678 3.415099 4.586730 2.599993 6.313030 4.345857 3.835537 1.105399 5.892660 6.493033 3.441021 2.187379 7.134033 4.807081 5.724365 5.613889 7.104945 6.997628 7.638683 9.256255 5.148363 4.655593 3.782389 5.521467 4.743341 3.043883 2.264376 6.963823 4.258305 3.990412 0.000000 7.671403 7.925827 7.286089 2.162910 4.286874 4.692034 4.317073 2.737103 4.216334 2.868478 6.246777 5.115792 3.025991 1.120288 6.559526 6.793154 2.849214 2.187450 7.074153 4.128845 4.838530 5.077200 6.181664 6.350473 6.817877 8.971379 4.653576 4.979454 2.666336 4.890063 4.693662 2.782983 3.126251 6.692705 5.336231 4.795960 1.794682 0.000000 3.109358 4.224225 2.499470 5.097614 7.496431 3.417409 2.851753 5.484713 4.496539 4.285922 2.875809 2.176156 6.701649 6.424515 1.108854 2.132753 7.483191 7.323798 2.909369 8.660237 8.646725 9.884334 9.822461 10.918597 10.891125 5.000229 4.184857 2.668854 5.970036 5.210034 4.311485 4.941010 4.464577 3.869164 2.455618 3.094555 6.405455 7.076266 0.000000 2.575756 5.384195 4.144060 5.105670 7.133039 4.003131 3.538359 5.509062 4.509563 4.761919 3.527596 2.214215 6.411624 6.371280 1.103097 2.146094 7.029105 6.920888 4.178088 8.059847 8.100236 9.161112 9.198424 10.134961 10.151689 6.394602 5.024735 3.863117 6.279525 5.247514 3.897850 5.672687 4.904074 4.289788 2.570191 2.512146 6.383228 7.223411 1.799166 0.000000 7.207449 8.996437 8.251063 2.852933 4.280479 5.549803 5.075261 3.610674 4.642346 4.110069 6.780522 4.947677 3.147959 2.181040 6.282113 6.662754 2.164567 1.108049 7.974869 3.154024 4.306385 3.710604 5.551122 5.077096 5.848664 10.260328 6.090915 6.034602 4.413609 5.426204 4.369200 4.812288 4.112156 7.198020 5.112697 4.087837 2.437060 3.090509 7.114168 6.490611 0.000000 8.510192 9.695531 9.085755 3.445641 4.394311 6.278612 5.915179 3.978941 5.369116 4.646764 7.690664 6.185100 3.351461 2.180011 7.602176 7.878465 2.170232 1.107928 8.790545 2.966279 4.245997 3.328606 5.426639 4.714931 5.596092 10.897241 6.535553 6.779991 4.390772 6.000147 5.414242 4.976530 4.701563 8.042074 6.355307 5.480318 2.586008 2.432771 8.341990 7.975614 1.782702 0.000000 5.920149 6.689196 7.414797 4.271445 1.017273 4.405202 5.459807 2.887516 2.987956 5.307341 5.157242 6.012562 2.162923 4.882265 6.592345 5.766937 3.261651 4.636159 6.449094 3.275404 2.157606 4.553659 2.916520 4.937966 4.282171 8.068100 4.535228 6.383033 3.128267 2.389879 3.266704 5.463299 6.270323 4.717873 6.954950 5.444064 5.947651 4.956422 7.413702 7.143497 5.183228 5.354783 0.000000 9.474018 11.239889 11.029038 5.596053 4.482443 7.979050 7.992177 5.567488 6.666455 7.028549 9.155794 8.042226 4.260591 4.785089 9.204605 9.198701 2.987726 3.285974 10.490115 2.190908 3.467436 1.096049 3.980150 2.179560 3.462383 12.593908 8.343341 9.007655 6.113891 6.973895 6.462701 7.446208 7.273786 9.225121 8.407797 7.104130 5.367745 5.054573 10.136482 9.392007 3.425487 2.921948 5.460776 0.000000 8.154337 9.371311 10.229629 6.639488 2.898725 7.235192 8.193741 5.475902 5.749939 7.899435 7.876873 8.537137 4.221207 6.831309 9.097246 8.270073 4.517852 6.007442 9.222302 3.499013 2.194744 3.980173 1.096028 3.466756 2.185491 10.753221 7.408606 9.177114 5.751741 5.188018 5.739001 8.100591 8.740666 7.328772 9.423473 7.772930 7.881780 6.882587 10.024745 9.451368 6.457320 6.389869 2.873992 5.076138 0.000000 10.649181 12.487288 12.662555 7.597683 5.276403 9.529771 9.855775 7.183307 8.056910 9.067039 10.528282 9.919745 5.696229 7.011282 10.882010 10.603264 4.789459 5.577456 11.937931 3.433366 3.895842 2.172444 3.452524 1.095834 2.181014 13.892545 9.857752 10.909755 7.656653 8.056851 7.828750 9.428864 9.480629 10.356349 10.445612 8.945317 7.737158 7.172310 11.878786 11.032309 5.752819 5.325553 6.029078 2.507699 4.357618 0.000000 10.097567 11.704963 12.328943 8.001273 4.700451 9.233909 9.937770 7.149529 7.702334 9.414213 10.007067 10.121725 5.682508 7.801794 10.837891 10.220344 5.347429 6.599979 11.412222 3.930746 3.410671 3.452423 2.170979 2.183802 1.095812 13.110604 9.484363 10.980048 7.518592 7.364609 7.546535 9.691974 10.072760 9.582348 10.864328 9.215224 8.733181 7.886582 11.832583 11.057369 6.916683 6.652736 5.074259 4.354617 2.511472 2.497518 0.000000 5.921651 2.059307 3.795867 8.266660 8.966631 5.420128 6.329355 7.642529 6.512681 7.489829 4.453107 7.104744 8.838946 9.599320 6.412754 5.508257 10.153196 10.614025 3.315757 11.041599 10.350224 12.457287 11.168718 13.139987 12.554438 1.098599 5.015379 5.882744 7.338485 6.214885 7.081714 7.243811 8.260316 4.263073 7.809028 7.820861 10.049772 9.622055 5.985059 7.265002 10.962049 11.536042 8.284052 13.091519 10.847835 14.233963 13.274361 0.000000 6.009943 2.134908 2.714947 7.390164 8.787587 4.759023 5.315396 7.026673 6.108747 6.376826 4.133225 6.235368 8.390188 8.641303 5.779981 5.248265 9.605324 9.831905 2.734500 10.668290 10.189457 12.081624 11.183536 12.924972 12.519317 1.102867 4.253930 4.639033 6.662972 6.081993 6.762172 6.039458 7.016826 4.366203 6.766469 7.092303 8.948348 8.629959 5.191149 6.741622 10.188956 10.703207 8.269933 12.591927 11.029229 14.006767 13.343996 1.817714 0.000000 5.321506 2.132527 2.716860 8.047938 9.360543 5.238297 5.778939 7.717393 6.537978 7.108942 4.128806 6.292192 9.022231 9.424228 5.413649 4.812919 10.237101 10.497538 2.729611 11.255712 10.739726 12.656135 11.684464 13.461617 13.020298 1.102635 5.088492 5.180071 7.589555 6.517089 6.937787 7.034019 7.699367 4.313908 6.836231 7.145437 9.704404 9.602088 4.763181 6.181530 10.693562 11.462692 8.810293 13.183892 11.491339 14.538512 13.814761 1.816668 1.797965 0.000000 C21H24N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,22,23,12,15,18,14,9,10,7,20,17,6,21,8,16,11,13,19,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,13.3,14.3,16.3,18.3,20.3,21.3,24.1,25.1/rA:50O1OO1NNCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s4s7;s6;s7;s5s8;s4;s12;s1s11s15;s13;s14s17;s2s3s11;s17;s5s20;s20;s21;s22;s23s24;s2;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s15;s15;s18;s18;s5;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4326004 0.0976246 0.0902362 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= 20910 NPrTT= 106648 LenC2= 17428 LenP2D= 54118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.94D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 295 296 296 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.86362156811 -1147.78953236036 0.074089207747 -1148.16173755547 -0.372205195100 -1148.05919727234 0.102540283127 -1148.28813597110 -0.228938698758 -1148.32425962163 -0.036123650536 -1148.32603112169 -0.001771500059 -1148.32649666621 -0.000465544515 -1148.32654875358 -0.000052087373 -1148.32655295010 -0.000004196518 -1148.32671300608 -0.000160055980 -1148.32672434558 -0.000011339506 -1148.32672341859 0.000000926990 -1148.32672452143 -0.000001102841 -1148.32672454191 -0.000000020471 -1148.32672454377 -0.000000001869 -1148.32672454407 -0.000000000297 -1148.32672454415 -0.000000000082 -1148.32672454413 0.000000000020 -1148.32672454 19 1.142670506061e+03 -7.318515989077e+03 2.705985632134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 5.08D+02 8.34D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.79D+02 2.60D+00. 150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 5.74D-01 6.80D-02. 150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 2.55D-04 1.84D-03. 95 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 3.11D-08 1.30D-05. 8 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 3.50D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.47D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 706 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.269 -10.357 241.864 24.304 1.966 171.233 513.037 -19.422 480.384 64.198 3.761 306.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10938.300S 2018-04-18T08:23:23.000+02:00 -18.82084 -18.77405 -18.76304 -14.03794 -13.99604 -10.04218 -9.99634 -9.95947 -9.94673 -9.93259 -9.93168 -9.93098 -9.92891 -9.92588 -9.92349 -9.90968 -9.90943 -9.90271 -9.89985 -9.89984 -9.89766 -9.89660 -9.89422 -9.89405 -9.89136 -9.89039 -1.02087 -0.95842 -0.94262 -0.89447 -0.85483 -0.77757 -0.75665 -0.73022 -0.72003 -0.70903 -0.68895 -0.67404 -0.65894 -0.65764 -0.63826 -0.59309 -0.58744 -0.56699 -0.55730 -0.54373 -0.53378 -0.52086 -0.50451 -0.49064 -0.47826 -0.47654 -0.45569 -0.44493 -0.43950 -0.43381 -0.42471 -0.42291 -0.41636 -0.40989 -0.40347 -0.39537 -0.39398 -0.39008 -0.38464 -0.37830 -0.37273 -0.37185 -0.36620 -0.36215 -0.36059 -0.35017 -0.34778 -0.33876 -0.33119 -0.32849 -0.32141 -0.31779 -0.31405 -0.31177 -0.30889 -0.29979 -0.28758 -0.28461 -0.28277 -0.27951 -0.27500 -0.26973 -0.23711 -0.23519 -0.20338 -0.19291 -0.17274 -0.16989 -0.08008 -0.05178 -0.03655 -0.00554 0.03113 0.03176 0.04545 0.06998 0.07384 0.08134 0.08846 0.09212 0.10117 0.10584 0.10847 0.10965 0.11492 0.12166 0.12506 0.12528 0.12958 0.13761 0.13929 0.14208 0.14653 0.15255 0.15744 0.15808 0.15997 0.16394 0.16709 0.17192 0.17754 0.17904 0.18291 0.18530 0.18738 0.18935 0.19786 0.20070 0.20634 0.20915 0.21442 0.21658 0.22450 0.22666 0.22931 0.23038 0.23883 0.24125 0.24660 0.25042 0.25302 0.26878 0.27053 0.27691 0.28146 0.28311 0.28673 0.29049 0.29281 0.30601 0.31123 0.31514 0.32049 0.32210 0.33019 0.33883 0.34206 0.34552 0.35679 0.36063 0.36310 0.36760 0.36848 0.37873 0.38012 0.38707 0.39017 0.39648 0.39931 0.40534 0.40601 0.41689 0.42256 0.42372 0.42781 0.43500 0.43997 0.45225 0.45674 0.46894 0.47389 0.47688 0.48583 0.49192 0.49642 0.50513 0.50894 0.51556 0.51668 0.51894 0.52437 0.53282 0.55106 0.55369 0.56779 0.57642 0.58249 0.59034 0.60602 0.61143 0.62017 0.62481 0.62586 0.63658 0.64172 0.68141 0.69253 0.70374 0.71043 0.71977 0.73034 0.75347 0.76233 0.77396 0.78713 0.80461 0.80855 0.82532 0.83531 0.83945 0.84952 0.86345 0.86744 0.87234 0.89138 0.90656 0.91338 0.91726 0.92662 0.94172 0.95405 0.96517 0.97226 0.97847 0.98854 1.00469 1.01415 1.01823 1.03225 1.04464 1.05967 1.06223 1.06767 1.07571 1.08400 1.09054 1.10239 1.11493 1.12461 1.13889 1.15166 1.15729 1.16060 1.16960 1.17793 1.18666 1.20567 1.24080 1.24550 1.26211 1.27492 1.28796 1.30016 1.32787 1.35780 1.38692 1.42874 1.46788 1.47324 1.51482 1.52525 1.56707 1.65597 1.67297 1.70751 1.74872 22.34830 22.41188 22.49502 22.49954 22.50785 22.54309 22.56985 22.58502 22.59009 22.62043 22.62738 22.63947 22.65928 22.68078 22.68341 22.69075 22.69582 22.71122 22.72480 22.77560 22.83283 31.53185 31.56956 41.48914 41.54062 41.55394 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 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.185346 -0.259095 -0.243045 -0.119621 -0.489856 -0.112875 -0.095927 -0.054536 -0.523294 -0.458907 -0.322033 -0.459159 0.160479 -0.377177 -0.523226 0.168241 0.109236 -0.510598 0.190415 0.177742 0.192806 -0.433058 -0.378204 -0.255803 -0.224883 -0.503576 0.227165 0.255715 0.196263 0.181346 0.260492 0.190609 0.216365 0.283130 0.208730 0.252925 0.213743 0.192570 0.253942 0.242056 0.226884 0.207134 0.299439 0.231737 0.229211 0.218126 0.219416 0.237717 0.240525 0.246058 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 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 -0.185346 -0.259095 -0.243045 -0.119621 -0.190417 0.114291 0.159788 0.141726 -0.081457 -0.051932 -0.038903 0.002496 0.160479 0.029136 -0.027227 0.168241 0.109236 -0.076580 0.190415 0.177742 0.192806 -0.201321 -0.148992 -0.037677 -0.005467 0.220724 0.00000 -7.12120274e-01 2.99650487e-01 -1.55333257e+00 3.28269186e+02 -1.03570552e+01 2.41863740e+02 2.43041033e+01 1.96608291e+00 1.71232751e+02 -8.2993 -0.0005 -0.0002 0.0003 2.8883 11.1397 21.9926 26.9894 42.7939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9707 26.6042 42.7843 52.3397 66.6227 85.9275 102.8099 119.6762 128.4370 142.2564 170.7997 183.6945 192.3767 208.2558 227.7464 251.7535 259.7891 276.5844 306.1837 316.5496 330.6335 343.0551 357.6328 386.4594 407.5851 428.4362 469.6852 479.9364 481.5639 501.4368 508.1173 520.2087 558.5989 576.3547 578.0504 591.9107 635.1480 658.6204 664.3023 706.5011 713.3453 730.3897 731.8467 748.3016 753.9216 764.5790 769.8014 817.0746 848.3894 850.5993 855.2838 872.4781 890.5087 917.2668 928.0359 930.0326 958.2572 968.0769 975.3787 993.9994 997.4623 1006.3801 1011.3538 1022.1809 1041.7454 1053.5772 1066.0823 1085.7975 1103.3408 1108.9117 1112.8286 1115.4955 1127.5840 1134.8428 1141.1658 1148.4535 1158.3690 1168.4676 1180.5411 1192.6394 1206.4654 1220.3502 1229.9138 1234.1021 1240.1594 1255.9567 1262.8483 1276.4082 1284.5170 1292.0298 1298.9930 1306.2930 1311.3812 1323.9785 1326.5660 1331.5322 1343.1772 1345.7036 1356.5110 1364.3555 1371.0601 1391.5145 1409.7479 1420.1271 1436.1572 1441.3762 1452.6484 1454.4274 1457.8673 1460.9974 1462.6192 1472.1630 1477.6999 1481.6977 1491.8015 1580.6781 1601.3317 1617.2587 1633.2785 1636.9493 2746.0078 2824.0626 2857.4969 2955.2266 2972.7022 2980.3069 2984.7337 2998.4587 3003.4472 3006.6334 3021.9216 3022.9992 3037.3768 3054.8446 3060.3151 3061.3241 3080.4746 3109.8194 3121.0622 3128.2002 3142.4503 3153.4686 3160.9273 3608.3841 5.1221 5.5962 5.1401 4.5214 7.5471 3.0928 1.2718 4.3745 3.9505 3.1892 3.1286 4.1848 4.0341 2.9264 4.3494 3.8185 3.6080 3.5289 4.7484 3.0695 5.4530 2.9448 2.4125 3.6650 3.5102 2.8897 3.3760 1.2461 3.7474 4.1343 2.6896 3.8350 4.5465 4.4760 3.8509 4.2130 3.1773 5.3536 4.9370 5.1982 4.2764 3.9720 2.9378 1.3907 3.5759 3.0911 3.6324 2.7817 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