Gaussian 09 GINC-KIMIK2073 CBGUSER 000260690 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,17,19,10,12,14,16,8,11,6,4,9,13,7,18,15,3,5,2,1/CRV:15.3,19.1/rA:46OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3s4;s5;s3;s7;s4;s5s10;s8s9;s9;s7;s13;s14s15;s13;s2s15;s17s18;s15;s4;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s1;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13631.inp" -scrdir="/scratch/" chk=000260690.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 000260690 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 20 5 39 18 4 5 6 8 6 10 21 7 11 22 23 9 14 24 12 25 26 12 13 27 11 28 29 30 31 32 33 15 17 34 16 35 36 16 18 20 37 38 19 40 41 19 42 43 44 45 46 1.4523 0.9752 1.2036 1.5315 1.5458 1.5271 1.5073 1.5203 1.5274 1.0846 1.5414 1.5491 1.0862 1.0868 1.5629 1.5378 1.1282 1.5467 1.1079 1.1053 1.5399 1.5323 1.1171 1.5482 1.103 1.1033 1.1024 1.1015 1.1037 1.1074 1.5622 1.5403 1.1226 1.5421 1.1069 1.1072 1.5334 1.5429 1.5364 1.1067 1.1066 1.5433 1.1011 1.1026 1.5272 1.1047 1.1031 1.0973 1.0953 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 5 6 3 3 6 6 10 1 1 1 3 3 7 3 3 4 4 22 5 5 5 9 9 14 3 3 3 12 12 25 7 7 7 12 12 13 4 4 4 11 11 28 5 5 5 10 10 30 8 8 8 9 9 32 9 9 9 15 15 17 7 7 7 16 16 35 13 13 13 16 16 18 14 14 14 15 15 37 13 13 13 19 19 40 2 2 15 17 17 17 18 18 42 15 15 15 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 39 5 8 6 8 8 10 21 10 21 21 3 7 11 7 11 11 22 23 22 23 23 9 14 24 14 24 24 12 25 26 25 26 26 12 13 27 13 27 27 11 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 15 17 34 17 34 34 16 35 36 35 36 36 16 18 20 18 20 20 15 37 38 37 38 38 19 40 41 40 41 41 15 19 19 18 42 43 42 43 43 44 45 46 45 46 46 111.01 107.4157 128.7309 117.7495 113.4773 119.885 108.3354 123.6011 115.0025 120.6484 116.8289 108.7124 101.3183 106.7295 112.5251 105.5135 121.3772 120.4535 118.5753 120.0297 119.2799 110.3489 109.386 115.1396 105.4007 111.6749 107.504 107.2568 110.1738 109.9485 110.795 109.4668 110.2787 106.0946 110.3991 105.9515 109.3057 113.6002 108.1292 109.3929 106.315 111.1895 110.5908 111.2663 110.9936 106.5536 106.1765 110.373 111.5284 111.8497 110.4943 106.4991 111.7829 109.7788 109.2121 109.9464 109.6091 106.3605 109.509 120.5587 107.3854 104.2046 108.0533 106.5759 112.2949 110.0895 109.4809 109.4697 108.9528 106.3714 108.4968 100.728 114.5379 116.98 110.7292 105.222 110.2294 110.2729 110.1283 110.2579 110.4592 105.3962 103.7718 111.8234 111.6511 111.7789 111.3983 106.5358 127.0486 125.0428 107.9067 106.5322 111.9028 112.4055 110.0328 110.4667 105.5544 111.1365 112.3122 110.8596 107.06 107.4046 107.8416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 39 39 39 5 5 8 8 4 4 4 6 6 6 8 8 8 5 5 8 8 4 4 4 5 5 5 6 6 6 10 10 21 21 3 3 3 6 6 6 21 21 21 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 5 5 5 14 14 14 24 24 24 5 5 5 9 9 9 24 24 24 3 3 3 25 25 25 26 26 26 7 7 7 13 13 13 27 27 27 7 7 7 12 12 12 27 27 27 4 4 4 28 28 28 29 29 29 9 9 9 17 17 17 34 34 34 9 9 9 15 15 15 34 34 34 7 7 7 35 35 35 36 36 36 13 13 13 18 18 18 20 20 20 13 13 16 16 20 20 13 13 13 16 16 16 18 18 18 13 13 13 40 40 40 41 41 41 2 2 2 15 15 15 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 7 11 10 21 10 21 1 7 11 1 7 11 1 7 11 22 23 22 23 12 25 26 12 25 26 12 25 26 22 23 22 23 11 28 29 11 28 29 11 28 29 9 14 24 9 14 24 9 14 24 10 30 31 10 30 31 10 30 31 12 13 27 12 13 27 12 13 27 16 35 36 16 35 36 16 35 36 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 15 17 34 15 17 34 15 17 34 5 30 31 5 30 31 5 30 31 16 18 20 16 18 20 16 18 20 19 40 41 19 40 41 19 40 41 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37 38 2 19 2 19 2 19 44 45 46 44 45 46 44 45 46 18 42 43 18 42 43 18 42 43 17 42 43 17 42 43 52.0714 170.7755 -61.2997 -3.6009 138.6822 -145.4893 -3.2062 -96.3914 152.2131 17.7778 -160.6667 87.9378 -46.4975 51.9455 -59.45 166.1146 -14.6751 -155.8964 130.5644 -10.657 -175.0252 64.2406 -52.7154 44.9199 -75.8144 167.2297 -101.7052 137.5606 20.6047 12.5733 154.2567 -136.2078 5.4756 -12.0684 -133.32 108.5114 52.7318 -68.5198 173.3116 -157.248 81.5004 -36.6683 -106.6665 126.6326 8.6523 9.2596 -117.4412 124.5784 135.5643 8.8634 -109.117 90.3977 -31.0083 -149.1833 -25.1395 -146.5455 95.2795 -154.5563 84.0377 -34.1373 48.9457 172.3496 -69.8724 177.5895 -59.0066 58.7714 -65.019 58.3849 176.1629 179.9953 57.7505 -58.8474 54.4694 -67.7754 175.6267 -63.0709 174.6843 58.0864 14.7456 137.0292 -106.7197 135.7683 -101.9481 14.3031 -107.8683 14.4153 130.6665 -63.9227 173.8897 57.3129 177.2322 55.0445 -61.5322 55.6095 -66.5782 176.8451 64.5759 -174.6599 -52.5177 -174.0597 -53.2954 68.8468 -53.1438 67.6204 -170.2374 23.0779 143.5324 -98.0087 144.2803 -95.2653 23.1937 -97.2417 23.2127 141.6717 -65.6888 170.9247 58.5753 164.0645 40.678 -71.6714 50.9838 -72.4026 175.248 -160.3083 79.0513 -40.2118 -36.9754 -157.6159 83.1211 77.1591 -43.4814 -162.7444 -53.193 68.7783 -175.3211 69.4028 -168.6259 -52.7252 -174.653 -52.6817 63.219 57.6114 -64.3688 179.5438 170.6011 48.6209 -67.4665 -68.8893 169.1305 53.0431 151.094 -29.3917 33.7856 -146.7002 -89.5914 89.9229 -65.0841 54.826 175.5423 57.9857 177.8958 -61.3879 -174.7352 -54.8251 65.8913 18.256 -102.0401 139.3805 138.9265 18.6304 -99.949 -102.0119 137.6919 19.1126 -173.0561 -51.5622 64.5887 7.4174 128.9113 -114.9378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13786 LenP2D= 45047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.20D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00286 0.00330 0.00400 0.00485 0.00518 0.00749 0.00805 0.00982 0.01191 0.01414 0.01600 0.01627 0.02065 0.02377 0.02501 0.02669 0.02885 0.02952 0.03181 0.03236 0.03433 0.03540 0.03782 0.03888 0.03982 0.04122 0.04390 0.04439 0.04677 0.04801 0.04902 0.04994 0.05016 0.05156 0.05271 0.05293 0.05345 0.05489 0.05545 0.05614 0.05646 0.05664 0.05723 0.06108 0.06139 0.06675 0.06984 0.07045 0.07117 0.07182 0.07554 0.07719 0.07965 0.07968 0.08016 0.08145 0.08327 0.08487 0.08651 0.09460 0.09992 0.10312 0.10584 0.10894 0.11091 0.11333 0.12903 0.13852 0.14518 0.14976 0.15901 0.15973 0.16012 0.16106 0.16289 0.17099 0.18071 0.18482 0.18938 0.19880 0.20144 0.21375 0.21638 0.22496 0.23847 0.24962 0.25686 0.26229 0.26611 0.26725 0.26989 0.27240 0.27365 0.27845 0.28178 0.28464 0.28751 0.28869 0.29109 0.29379 0.29676 0.30218 0.30749 0.31132 0.31388 0.32062 0.32821 0.32865 0.32905 0.32945 0.32981 0.32993 0.33111 0.33174 0.33270 0.33337 0.33370 0.33381 0.33459 0.33491 0.33617 0.34003 0.34027 0.34175 0.34553 0.35192 0.35341 0.35520 0.37431 0.52562 0.92447 RFO step: Lambda=-8.45740226D-07. 1 2 3 0.00106396 0.00000130 0.00000000 0.00000223 0.00000190 0.00000190 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 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 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 2.83977 1.87535 2.37024 2.91352 2.91066 2.91388 2.88870 2.90393 2.90592 2.06837 2.94609 2.93785 2.06996 2.06950 2.96743 2.93265 2.09905 2.96177 2.09064 2.09169 2.92644 2.90763 2.09745 2.95534 2.08934 2.09584 2.08477 2.08622 2.09128 2.09214 2.95550 2.93289 2.10856 2.94061 2.09554 2.09197 2.91879 2.91032 2.95624 2.09506 2.09068 2.94245 2.08526 2.09063 2.92456 2.09275 2.08821 2.08329 2.08748 2.08806 1.88317 1.87205 2.22987 2.03374 1.99640 2.10267 1.88373 2.12263 2.00947 2.07348 2.08194 1.87558 1.80554 1.89116 1.95919 1.82962 2.09335 2.11324 2.01812 2.07688 2.04322 1.98663 1.92618 2.03186 1.82380 1.95084 1.85450 1.86230 1.92285 1.93368 1.91017 1.90846 1.92426 1.86367 1.92041 1.86431 1.89796 2.00484 1.87570 1.89857 1.82720 1.96645 1.91839 1.95096 1.93535 1.86667 1.83108 1.93130 1.93875 1.96727 1.92237 1.87419 1.94195 1.91484 1.90961 1.92579 1.89663 1.87358 1.94584 2.12361 1.86047 1.81546 1.84973 1.85055 1.95100 1.92647 1.91316 1.91625 1.89836 1.85598 1.91947 1.76198 1.98505 2.04313 1.92647 1.82393 1.93006 1.90527 1.92833 1.90414 1.93175 1.86277 1.79014 1.96330 1.94168 1.95528 1.94186 1.87279 2.20827 2.18632 1.88858 1.84769 1.94623 2.00250 1.88006 1.92735 1.85757 1.94560 1.96464 1.90383 1.87848 1.88652 1.88216 0.93317 3.00854 -1.03507 -0.03331 2.46972 -2.51095 -0.00792 -1.64531 2.66408 0.36421 -2.76717 1.54222 -0.75764 0.93190 -1.04189 2.94143 -0.21818 -2.73707 2.33014 -0.18875 3.11831 1.00418 -1.04634 0.67922 -1.43492 2.79775 -1.88093 2.28812 0.23760 0.24770 2.74891 -2.38760 0.11361 -0.30865 -2.43243 1.77083 0.82139 -1.30240 2.90086 -2.82911 1.33029 -0.74964 -1.76946 2.26627 0.21760 0.24720 -2.00025 2.23426 2.40612 0.15866 -1.89001 1.44505 -0.68138 -2.76142 -0.55360 -2.68002 1.52312 -2.77362 1.38314 -0.69691 0.78725 2.97410 -1.26286 3.07789 -1.01845 1.02778 -1.18020 1.00665 3.05288 -3.07254 1.07242 -0.96626 0.97516 -1.16306 3.08144 -1.04518 3.09978 1.06110 0.38551 2.52158 -1.71045 2.51464 -1.63247 0.41869 -1.72461 0.41147 2.46262 -1.15568 2.99777 0.94794 3.02337 0.89363 -1.15620 0.90820 -1.22153 3.01182 1.06558 -3.06591 -0.94539 -3.08288 -0.93118 1.18933 -0.98025 1.17145 -2.99123 0.53183 2.63460 -1.55587 2.66576 -1.51466 0.57806 -1.53618 0.56659 2.65931 -1.06794 3.04590 1.10280 2.89679 0.72745 -1.21565 0.94964 -1.21970 3.12038 -2.91823 1.26105 -0.84072 -0.70684 -2.81074 1.37067 1.23973 -0.86417 -2.96595 -0.93340 1.16162 -3.07823 1.21065 -2.97752 -0.93418 -3.04829 -0.95326 1.09007 0.96294 -1.13277 3.10578 2.95923 0.86353 -1.18111 -1.24129 2.94619 0.90155 2.67491 -0.47236 0.59241 -2.55487 -1.54418 1.59174 -1.16481 0.94806 3.03646 1.00216 3.11503 -1.07976 -3.06995 -0.95709 1.13131 0.40235 -1.63757 2.53228 2.51178 0.47186 -1.64148 -1.67503 2.56823 0.45489 -3.09900 -1.01498 1.00684 0.04818 2.13220 -2.12916 -0.00001 0.00017 0.00042 0.00005 -0.00005 -0.00002 0.00002 0.00001 0.00012 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00007 0.00000 0.00005 -0.00013 0.00001 -0.00010 -0.00001 -0.00005 -0.00006 -0.00001 0.00003 0.00004 0.00000 -0.00002 -0.00012 0.00009 0.00008 -0.00001 -0.00008 0.00001 -0.00003 -0.00005 0.00006 -0.00003 0.00001 0.00003 -0.00004 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0.00021 -0.00007 -0.00024 0.00026 0.00038 0.00005 -0.00036 0.00004 -0.00029 0.00016 -0.00006 0.00004 0.00013 -0.00008 -0.00015 0.00011 0.00013 -0.00006 0.00006 -0.00021 0.00005 0.00000 -0.00001 -0.00014 0.00033 0.00015 -0.00010 -0.00019 -0.00006 0.00007 0.00012 -0.00018 0.00003 0.00016 -0.00017 0.00028 0.00024 -0.00021 -0.00027 0.00008 -0.00006 0.00029 0.00010 -0.00006 -0.00017 -0.00012 -0.00445 -0.00424 -0.00440 -0.00134 -0.00042 -0.00100 -0.00007 0.00156 0.00098 0.00130 0.00175 0.00118 0.00149 0.00115 0.00058 0.00089 -0.00019 -0.00014 0.00049 0.00054 -0.00179 -0.00282 -0.00275 -0.00122 -0.00225 -0.00218 -0.00182 -0.00285 -0.00278 -0.00089 -0.00124 -0.00001 -0.00035 0.00088 0.00163 0.00123 0.00075 0.00151 0.00110 -0.00008 0.00067 0.00027 0.00021 0.00058 0.00051 0.00026 0.00064 0.00056 0.00019 0.00057 0.00049 -0.00113 -0.00075 -0.00105 -0.00083 -0.00045 -0.00075 -0.00074 -0.00036 -0.00065 -0.00002 0.00080 0.00032 -0.00029 0.00053 0.00005 -0.00022 0.00060 0.00012 -0.00067 -0.00041 -0.00048 -0.00031 -0.00004 -0.00012 -0.00054 -0.00028 -0.00035 0.00113 0.00083 0.00099 0.00196 0.00167 0.00182 0.00206 0.00177 0.00192 -0.00059 0.00001 -0.00055 -0.00141 -0.00080 -0.00136 -0.00097 -0.00036 -0.00092 -0.00011 0.00017 -0.00028 0.00069 0.00096 0.00051 0.00032 0.00059 0.00015 -0.00017 -0.00098 -0.00041 -0.00118 -0.00199 -0.00143 -0.00082 -0.00163 -0.00106 -0.00046 -0.00048 -0.00051 -0.00039 -0.00041 -0.00044 -0.00016 -0.00019 -0.00021 0.00018 0.00021 0.00025 0.00025 0.00028 0.00033 0.00033 0.00035 0.00040 -0.00043 -0.00054 -0.00011 -0.00083 -0.00094 -0.00051 -0.00069 -0.00080 -0.00037 0.00072 0.00079 0.00048 0.00056 0.00063 0.00032 0.00068 0.00075 0.00044 -0.00073 0.00028 -0.00060 0.00041 -0.00065 0.00036 -0.00051 -0.00043 -0.00033 -0.00058 -0.00049 -0.00039 -0.00042 -0.00033 -0.00024 -0.00030 -0.00010 -0.00062 -0.00036 -0.00016 -0.00067 -0.00020 0.00000 -0.00052 0.00099 0.00113 0.00097 -0.00001 0.00013 -0.00003 2.83969 1.87565 2.37056 2.91368 2.91055 2.91367 2.88897 2.90382 2.90635 2.06833 2.94608 2.93798 2.06992 2.06950 2.96760 2.93268 2.09914 2.96146 2.09065 2.09174 2.92631 2.90757 2.09762 2.95546 2.08949 2.09545 2.08483 2.08592 2.09129 2.09196 2.95507 2.93281 2.10860 2.94080 2.09552 2.09192 2.91844 2.91080 2.95646 2.09505 2.09048 2.94243 2.08520 2.09055 2.92474 2.09273 2.08823 2.08335 2.08745 2.08810 1.88319 1.87166 2.22975 2.03375 1.99665 2.10276 1.88400 2.12287 2.00861 2.07377 2.08204 1.87533 1.80613 1.89097 1.95922 1.82976 2.09301 2.11294 2.01867 2.07648 2.04370 1.98638 1.92604 2.03185 1.82391 1.95067 1.85477 1.86231 1.92317 1.93391 1.90958 1.90899 1.92363 1.86379 1.92069 1.86456 1.89766 2.00523 1.87544 1.89818 1.82701 1.96581 1.91898 1.95074 1.93549 1.86700 1.83097 1.93069 1.93900 1.96728 1.92238 1.87462 1.94142 1.91453 1.90975 1.92601 1.89694 1.87379 1.94576 2.12337 1.86072 1.81584 1.84979 1.85019 1.95104 1.92617 1.91332 1.91618 1.89840 1.85611 1.91940 1.76183 1.98516 2.04326 1.92642 1.82399 1.92985 1.90533 1.92833 1.90412 1.93161 1.86310 1.79029 1.96320 1.94149 1.95522 1.94192 1.87291 2.20808 2.18635 1.88874 1.84752 1.94652 2.00274 1.87986 1.92708 1.85765 1.94555 1.96493 1.90394 1.87842 1.88635 1.88204 0.92872 3.00429 -1.03947 -0.03465 2.46930 -2.51194 -0.00799 -1.64376 2.66506 0.36551 -2.76542 1.54340 -0.75615 0.93305 -1.04131 2.94232 -0.21837 -2.73721 2.33063 -0.18821 3.11652 1.00136 -1.04909 0.67800 -1.43717 2.79557 -1.88274 2.28528 0.23483 0.24680 2.74767 -2.38761 0.11325 -0.30776 -2.43080 1.77205 0.82215 -1.30089 2.90196 -2.82919 1.33096 -0.74937 -1.76925 2.26686 0.21811 0.24746 -1.99962 2.23482 2.40631 0.15923 -1.88952 1.44391 -0.68213 -2.76247 -0.55443 -2.68047 1.52237 -2.77436 1.38278 -0.69756 0.78723 2.97490 -1.26254 3.07760 -1.01792 1.02784 -1.18041 1.00726 3.05301 -3.07321 1.07201 -0.96674 0.97486 -1.16310 3.08133 -1.04572 3.09950 1.06075 0.38663 2.52241 -1.70946 2.51660 -1.63080 0.42051 -1.72255 0.41324 2.46455 -1.15627 2.99779 0.94739 3.02196 0.89283 -1.15756 0.90724 -1.22189 3.01090 1.06548 -3.06574 -0.94567 -3.08219 -0.93022 1.18985 -0.97993 1.17204 -2.99108 0.53166 2.63362 -1.55627 2.66458 -1.51665 0.57664 -1.53699 0.56496 2.65825 -1.06840 3.04542 1.10229 2.89641 0.72704 -1.21609 0.94948 -1.21989 3.12017 -2.91805 1.26126 -0.84047 -0.70658 -2.81046 1.37100 1.24006 -0.86382 -2.96555 -0.93384 1.16108 -3.07835 1.20982 -2.97845 -0.93469 -3.04897 -0.95406 1.08970 0.96366 -1.13197 3.10626 2.95979 0.86416 -1.18079 -1.24062 2.94694 0.90199 2.67418 -0.47209 0.59180 -2.55446 -1.54483 1.59210 -1.16532 0.94763 3.03613 1.00158 3.11454 -1.08015 -3.07037 -0.95742 1.13107 0.40205 -1.63768 2.53166 2.51143 0.47170 -1.64215 -1.67523 2.56823 0.45438 -3.09801 -1.01385 1.00781 0.04818 2.13234 -2.12919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000037 0.007233 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.350176e-06 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 20 5 39 18 4 5 6 8 6 10 21 7 11 22 23 9 14 24 12 25 26 12 13 27 11 28 29 30 31 32 33 15 17 34 16 35 36 16 18 20 37 38 19 40 41 19 42 43 44 45 46 1.5027 0.9924 1.2543 1.5418 1.5403 1.542 1.5286 1.5367 1.5377 1.0945 1.559 1.5546 1.0954 1.0951 1.5703 1.5519 1.1108 1.5673 1.1063 1.1069 1.5486 1.5387 1.1099 1.5639 1.1056 1.1091 1.1032 1.104 1.1067 1.1071 1.564 1.552 1.1158 1.5561 1.1089 1.107 1.5446 1.5401 1.5644 1.1087 1.1063 1.5571 1.1035 1.1063 1.5476 1.1074 1.105 1.1024 1.1046 1.105 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 5 4 4 5 5 6 3 3 6 6 10 1 1 1 3 3 7 3 3 4 4 22 5 5 5 9 9 14 3 3 3 12 12 25 7 7 7 12 12 13 4 4 4 11 11 28 5 5 5 10 10 30 8 8 8 9 9 32 9 9 9 15 15 17 7 7 7 16 16 35 13 13 13 16 16 18 14 14 14 15 15 37 13 13 13 19 19 40 2 2 15 17 17 17 18 18 42 15 15 15 44 44 45 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 39 5 8 6 8 8 10 21 10 21 21 3 7 11 7 11 11 22 23 22 23 23 9 14 24 14 24 24 12 25 26 25 26 26 12 13 27 13 27 27 11 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 15 17 34 17 34 34 16 35 36 35 36 36 16 18 20 18 20 20 15 37 38 37 38 38 19 40 41 40 41 41 15 19 19 18 42 43 42 43 43 44 45 46 45 46 46 107.898 107.2604 127.762 116.5248 114.3855 120.4743 107.9295 121.6176 115.1339 118.8015 119.2861 107.463 103.4499 108.3554 112.2532 104.8294 119.9403 121.08 115.6297 118.9962 117.068 113.8252 110.362 116.4168 104.4959 111.7747 106.2552 106.7022 110.1711 110.7916 109.4445 109.3467 110.2517 106.7801 110.0316 106.8169 108.7454 114.869 107.47 108.7799 104.6909 112.6693 109.9159 111.7818 110.8876 106.9524 104.913 110.6555 111.0821 112.716 110.1437 107.3832 111.2657 109.7124 109.4126 110.3399 108.6692 107.3483 111.4882 121.6741 106.597 104.0181 105.9819 106.0286 111.7841 110.3784 109.616 109.7928 108.7678 106.3399 109.9777 100.9541 113.7348 117.0626 110.3789 104.5038 110.5843 109.1642 110.4854 109.0991 110.6809 106.7291 102.5676 112.4889 111.2501 112.0295 111.2603 107.3028 126.5245 125.2671 108.2076 105.8646 111.5108 114.7346 107.7198 110.4293 106.4307 111.4749 112.5656 109.0817 107.6291 108.0899 107.8398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 39 39 39 5 5 8 8 4 4 4 6 6 6 8 8 8 5 5 8 8 4 4 4 5 5 5 6 6 6 10 10 21 21 3 3 3 6 6 6 21 21 21 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 5 5 5 14 14 14 24 24 24 5 5 5 9 9 9 24 24 24 3 3 3 25 25 25 26 26 26 7 7 7 13 13 13 27 27 27 7 7 7 12 12 12 27 27 27 4 4 4 28 28 28 29 29 29 9 9 9 17 17 17 34 34 34 9 9 9 15 15 15 34 34 34 7 7 7 35 35 35 36 36 36 13 13 13 18 18 18 20 20 20 13 13 16 16 20 20 13 13 13 16 16 16 18 18 18 13 13 13 40 40 40 41 41 41 2 2 2 15 15 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 5 5 5 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 7 11 10 21 10 21 1 7 11 1 7 11 1 7 11 22 23 22 23 12 25 26 12 25 26 12 25 26 22 23 22 23 11 28 29 11 28 29 11 28 29 9 14 24 9 14 24 9 14 24 10 30 31 10 30 31 10 30 31 12 13 27 12 13 27 12 13 27 16 35 36 16 35 36 16 35 36 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 15 17 34 15 17 34 15 17 34 5 30 31 5 30 31 5 30 31 16 18 20 16 18 20 16 18 20 19 40 41 19 40 41 19 40 41 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37 38 2 19 2 19 2 19 44 45 46 44 45 46 44 45 46 18 42 43 18 42 43 18 42 43 17 42 43 17 42 53.4669 172.3764 -59.3053 -1.9084 141.5044 -143.8666 -0.4538 -94.2695 152.6406 20.868 -158.5471 88.3629 -43.4097 53.3939 -59.696 168.5314 -12.5005 -156.8224 133.5071 -10.8148 178.6662 57.5351 -59.9509 38.9165 -82.2146 160.2994 -107.7691 131.0998 13.6137 14.1919 157.5007 -136.7995 6.5094 -17.6841 -139.3682 101.4608 47.0623 -74.6218 166.2072 -162.096 76.2199 -42.9512 -101.3826 129.8478 12.4676 14.1636 -114.606 128.0137 137.8603 9.0907 -108.2895 82.7951 -39.04 -158.2177 -31.7189 -153.554 87.2683 -158.917 79.2479 -39.9298 45.1059 170.4032 -72.3564 176.3501 -58.3527 58.8877 -67.6203 57.677 174.9174 -176.0437 61.4451 -55.3627 55.8727 -66.6385 176.5537 -59.8845 177.6043 60.7965 22.0879 144.4759 -98.0015 144.0784 -93.5336 23.989 -98.8127 23.5753 141.0979 -66.2153 171.7598 54.313 173.2262 51.2013 -66.2455 52.0362 -69.9887 172.5645 61.0534 -175.6635 -54.1671 -176.6358 -53.3527 68.1437 -56.1642 67.1189 -171.3847 30.4716 150.9514 -89.1445 152.7366 -86.7836 33.1205 -88.0164 32.4634 152.3675 -61.1887 174.5173 63.1858 165.974 41.68 -69.6515 54.4101 -69.8839 178.7846 -167.2022 72.253 -48.1698 -40.4988 -161.0436 78.5336 71.0313 -49.5135 -169.9363 -53.4801 66.5559 -176.3699 69.3649 -170.5991 -53.5249 -174.6539 -54.6179 62.4564 55.1722 -64.9029 177.9481 169.5516 49.4766 -67.6724 -71.1207 168.8042 51.6552 153.261 -27.0644 33.9423 -146.3831 -88.4747 91.1998 -66.7384 54.3199 173.9762 57.4197 178.478 -61.8657 -175.8954 -54.837 64.8192 23.053 -93.8261 145.0887 143.9145 27.0354 -94.0497 -95.9722 147.1487 26.0636 -177.5596 -58.1541 57.6878 2.7608 122.1663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 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2.500775 2.540781 1.777423 0.000000 0.992391 8.409220 2.559543 2.920614 2.039535 3.892912 3.277147 3.064769 4.110589 2.751034 2.631356 3.689103 5.351722 4.488826 6.210958 5.728976 6.577471 7.485176 7.719591 6.901640 3.393262 4.430502 4.703521 3.225457 2.729522 4.055107 4.634249 3.830902 2.412119 2.738486 3.695926 4.714420 3.403608 5.194412 4.923410 4.451634 5.733041 6.612370 0.000000 5.811228 4.535040 5.499134 7.017099 5.532280 6.239569 4.421544 4.610270 3.111264 7.812040 6.967182 3.131627 2.221839 5.160002 3.435797 4.673001 1.103473 3.384534 2.220603 4.149267 7.580158 6.531498 6.248077 4.392032 5.180012 4.823927 3.596836 8.676857 8.325604 7.501550 7.082206 2.539819 3.301205 2.445031 5.576465 6.117408 4.752199 5.563208 6.572774 0.000000 6.194203 4.229963 5.269500 6.672099 5.481011 5.569999 4.370685 4.656118 2.932500 7.529648 6.722066 3.451677 2.208464 4.775439 2.860252 4.323741 1.106314 3.044516 2.213072 2.879759 7.287110 5.687709 5.447290 4.747021 5.513680 4.636343 2.846891 8.228737 8.244716 7.416374 6.588463 2.921069 4.088642 3.082734 4.849160 5.857179 4.799092 5.021108 6.930825 1.779821 0.000000 7.053659 2.797815 7.157791 8.669629 6.757984 7.833037 5.314658 6.606765 4.470355 9.161007 8.000966 5.069038 2.976318 5.481381 3.239397 4.354372 2.217089 2.159814 1.107438 4.223019 9.412919 7.843564 8.018312 5.087521 7.209735 6.981599 4.994525 9.958270 9.708470 8.326100 7.950215 4.797307 5.044252 2.820235 6.032521 6.295096 4.174818 4.950302 7.968118 2.425021 3.082086 0.000000 7.820800 2.837217 7.377915 8.814454 7.215928 7.725275 5.807366 6.888065 4.741124 9.439055 8.365247 5.493943 3.369225 5.783876 3.263095 4.683099 2.255096 2.193184 1.105031 3.553794 9.542542 7.645250 7.739096 5.909832 7.672003 7.027073 4.872613 10.116353 10.142029 8.859655 8.131560 5.075348 5.810204 3.772868 6.023590 6.734480 4.898599 5.077552 8.694339 2.849525 2.463839 1.771950 0.000000 5.626825 4.244243 4.432183 5.425522 4.338050 4.106625 3.361229 4.862920 2.889300 5.846538 4.881792 4.282727 2.947710 2.796322 2.219316 2.797909 3.632401 3.444801 4.131783 1.102429 6.321496 3.578485 4.332866 4.235839 5.922650 5.012479 2.197677 6.204948 6.806211 5.600440 4.263892 4.560584 5.057235 3.914678 2.202852 3.787890 3.852057 3.029412 6.332942 4.620650 3.324124 5.112744 4.522523 0.000000 6.702752 3.533235 5.598389 6.778175 5.616229 5.445243 4.436072 5.581983 3.480699 7.387977 6.439611 4.662150 2.870451 4.109646 2.234682 3.531451 2.742243 2.673495 2.939355 1.104648 7.569127 5.130516 5.441568 5.074456 6.611822 5.598817 2.978765 7.846224 8.287658 7.130764 5.949328 4.550243 5.401263 3.880438 3.829812 5.154894 4.373645 3.781069 7.470345 3.793069 2.233345 4.035948 2.993779 1.781356 0.000000 6.907283 3.044790 6.093614 7.127701 5.748397 5.864705 4.511318 6.457917 4.154655 7.385070 6.234668 5.614257 3.555610 3.583989 2.190522 2.798137 3.975791 2.707534 3.763676 1.104953 8.064390 5.258316 6.116248 5.124604 7.474839 6.666658 3.759500 7.709344 8.313433 6.758468 5.550359 5.797459 6.221242 4.335663 3.238460 4.410484 3.744175 2.527910 7.720294 5.076607 3.825509 4.716632 3.946342 1.786828 1.785788 0.000000 0.7644056 0.2197363 0.2014180 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= 246 246 246 247 247 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13733 LenP2D= 44756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -850.320778562501 -850.487533916184 -0.166755353683 -850.719867733053 -0.232333816869 -850.739048563794 -0.019180830741 -850.773774669091 -0.034726105298 -850.775272392535 -0.001497723443 -850.775322419034 -0.000050026500 -850.775334394114 -0.000011975080 -850.775396229885 -0.000061835771 -850.775400377763 -0.000004147878 -850.775399115382 0.000001262381 -850.775400775394 -0.000001660012 -850.775400834990 -0.000000059596 -850.775400835992 -0.000000001002 -850.775400836100 -0.000000000108 -850.775400836128 -0.000000000028 -850.775400836093 0.000000000035 -850.775400836 17 8.471697420774e+02 -5.441023734127e+03 2.012696979148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39304817e+00 7.90043139e-01 5.44318864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003576507 0.009148136 -0.025869627 -0.055399064 -0.055449776 -0.007709159 -0.000083491 -0.003090577 -0.001677243 0.004657009 -0.003491481 -0.002035280 0.004117045 -0.003581459 0.006633072 -0.005163939 -0.004801618 0.006575919 -0.005077236 -0.001002778 0.000183777 0.009498139 0.010970761 -0.003713415 -0.002967228 0.001569528 -0.004857857 0.006199250 -0.002922233 0.001851172 -0.006873943 -0.007376197 0.006626267 -0.005296826 0.003476263 -0.003766158 0.000793164 -0.001325600 0.004415796 0.000838304 -0.005355646 -0.000397981 -0.003681747 0.001071664 -0.014978698 -0.005963239 -0.008993712 0.000988042 0.002175168 0.007018661 -0.000337412 0.050766205 0.042328509 0.006585672 -0.004009942 0.012924419 0.000197988 0.004125984 0.002048714 0.005767815 0.002608092 0.007155591 0.001923773 -0.000127532 -0.009266494 0.000864400 0.000833567 0.008318943 -0.000463019 0.001942899 0.000691039 0.011171438 -0.000530234 0.000787424 0.000394232 0.001206593 -0.000968245 0.001648679 -0.000650105 0.001096952 -0.006217585 0.001634838 -0.001709856 0.001158493 0.002027781 0.001551999 -0.002077811 -0.001674875 0.000045322 -0.001060822 -0.000508205 -0.000149163 0.002368554 -0.001413683 0.001217681 0.000923391 -0.001378433 -0.002093647 -0.000112118 -0.000341376 -0.001834761 0.005675768 0.000312676 -0.000795040 0.000797373 0.000257637 -0.000187425 0.000492630 0.000687913 0.002271941 -0.001482163 0.000014697 -0.000751579 0.000873464 0.015184728 0.002834799 0.000640738 0.000374580 0.001848234 -0.000877231 0.000921976 -0.000217466 0.002758914 -0.000629014 -0.002386624 -0.001422845 -0.002608943 -0.001255414 0.001429519 0.002887322 -0.000571756 0.002577714 -0.002527897 0.005383194 0.003318405 -0.003582107 -0.004181227 0.000213420 0.055449776 0.009954791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -850.787968623770 -850.788122420895 -0.000153797125 -850.788122987006 -0.000000566111 -850.788289150623 -0.000166163617 -850.788291010492 -0.000001859869 -850.788289795834 0.000001214658 -850.788292412291 -0.000002616457 -850.788292441921 -0.000000029630 -850.788292442340 -0.000000000419 -850.788292442433 -0.000000000093 -850.788292442442 -0.000000000009 -850.788292442 11 8.463866072304e+02 -5.406657251051e+03 1.995960847293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750850 -18.750248 -9.978847 -9.951998 -9.912112 -9.909313 -9.908048 -9.902675 -9.902040 -9.900288 -9.898948 -9.897774 -9.895052 -9.894551 -9.893590 -9.893110 -9.891980 -9.891174 -9.890825 -9.885681 -0.945832 -0.918137 -0.807415 -0.784084 -0.732947 -0.711753 -0.694629 -0.665991 -0.653200 -0.636335 -0.606368 -0.591410 -0.572119 -0.555250 -0.537403 -0.523107 -0.502613 -0.491627 -0.468511 -0.457112 -0.437292 -0.433732 -0.420374 -0.418657 -0.415260 -0.400906 -0.394076 -0.388615 -0.373610 -0.370864 -0.360230 -0.353300 -0.350137 -0.344819 -0.339170 -0.335836 -0.333074 -0.327749 -0.325083 -0.311760 -0.306082 -0.303774 -0.298705 -0.296781 -0.290455 -0.284447 -0.279785 -0.276900 -0.271834 -0.259213 -0.247988 -0.238395 -0.228387 -0.210093 -0.187918 -0.058739 0.041822 0.060042 0.069815 0.074258 0.078416 0.085984 0.090244 0.094340 0.099988 0.104704 0.108475 0.113558 0.119002 0.121996 0.125142 0.128685 0.135361 0.138533 0.141182 0.147232 0.150929 0.155117 0.159176 0.162419 0.167213 0.170123 0.175833 0.181543 0.187462 0.190234 0.198569 0.204483 0.205859 0.211275 0.216131 0.220979 0.224345 0.229549 0.234008 0.237743 0.242581 0.247262 0.254600 0.256075 0.264797 0.269062 0.271330 0.281758 0.285899 0.291638 0.298432 0.303081 0.306056 0.322688 0.326230 0.334028 0.343134 0.351617 0.355282 0.356463 0.366538 0.369623 0.373505 0.388883 0.392677 0.397336 0.399713 0.411355 0.414305 0.419169 0.424310 0.437464 0.441437 0.453694 0.458858 0.466473 0.475404 0.475693 0.480128 0.489652 0.512990 0.514935 0.519528 0.522719 0.535558 0.538478 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13240 0.85934 0.94720 0.93092 1.04910 1.31943 1.05572 0.27212 0.52375 0.37296 1.13253 0.85914 0.97851 0.85397 1.19219 1.20824 0.96905 0.31003 0.33176 0.34582 1.17427 0.81394 0.72731 0.48957 0.87500 0.88945 0.84680 -0.04877 -0.04461 -0.00281 1.17426 0.81417 0.72596 0.57058 0.85164 0.89462 0.89052 0.11088 0.11768 0.11446 1.17453 0.81365 0.73712 0.58676 0.89518 0.87470 0.71589 0.09494 -0.03678 -0.07692 1.17422 0.81429 0.72863 0.61381 0.88970 0.94291 0.84908 0.18643 0.29878 0.11382 1.17431 0.81392 0.71818 0.60131 0.84898 0.85739 0.91442 -0.03084 0.05893 0.10488 1.17428 0.81415 0.72098 0.66504 0.87081 0.87251 0.91873 0.13517 0.14531 0.20606 1.17431 0.81391 0.71984 0.59586 0.86251 0.85845 0.90072 0.00555 0.04677 0.11342 1.17431 0.81421 0.72398 0.63452 0.88282 0.86399 0.90463 0.12226 0.12168 0.19880 1.17428 0.81414 0.72017 0.67280 0.85395 0.89065 0.92342 0.09739 0.15398 0.31212 1.17428 0.81414 0.71972 0.66490 0.85480 0.88841 0.91524 0.10069 0.16090 0.20757 1.17433 0.81390 0.71536 0.64323 0.87440 0.84661 0.89398 0.05482 0.02823 0.13033 1.17428 0.81414 0.71871 0.66297 0.86267 0.88814 0.90655 0.10398 0.18052 0.20790 1.17434 0.81386 0.72015 0.54224 0.86249 0.87979 0.84448 -0.06849 -0.00884 -0.06593 1.17429 0.81412 0.72011 0.67153 0.85911 0.88551 0.91412 0.09964 0.15083 0.22871 1.17428 0.81418 0.71928 0.65837 0.84287 0.89750 0.92098 0.09290 0.17597 0.25112 1.17474 0.81365 0.79378 0.39455 0.89383 0.89059 0.63527 0.09760 0.07296 0.19620 1.17427 0.81415 0.72321 0.64571 0.89390 0.85669 0.92399 0.13277 0.10274 0.24072 1.17423 0.81423 0.72120 0.72860 0.93049 0.92800 0.84961 0.25477 0.25378 0.14328 0.51620 0.24156 0.51444 0.26143 0.51333 0.24422 0.51154 0.25987 0.51403 0.28184 0.51580 0.28169 0.51840 0.24779 0.51322 0.26486 0.51451 0.28658 0.51162 0.23674 0.51693 0.25052 0.51676 0.27764 0.51341 0.25738 0.51495 0.25962 0.51609 0.28047 0.51528 0.26842 0.51271 0.27192 0.51296 0.26232 0.49099 0.18170 0.51546 0.25272 0.51503 0.26839 0.50595 0.24637 0.50760 0.24665 0.51297 0.25286 0.51265 0.25867 0.50960 0.25076 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.462948 -0.181248 0.279862 -0.264767 0.220928 -0.611663 -0.061493 -0.523060 -0.091333 -0.441210 -0.612876 -0.500644 -0.175204 -0.519859 0.305904 -0.517975 -0.547449 0.036835 -0.508148 -0.798211 0.242240 0.224130 0.242454 0.228593 0.204126 0.202514 0.233803 0.221921 0.198916 0.251635 0.232550 0.205598 0.229209 0.225425 0.203437 0.216297 0.215368 0.224724 0.327305 0.231818 0.216574 0.247681 0.245749 0.234163 0.228685 0.239645 0.00000 1.45157341e+00 7.92758404e-01 6.16614285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6895 2.0150 1.5673 4.4866 -132.6429 -120.1547 -122.5959 -10.9454 -1.6228 -0.8566 -7.5118 4.9765 2.5353 -10.9454 -1.6228 -0.8566 142.1311 -2.2096 -2.2638 10.9279 60.1655 -8.1237 -14.6384 1.3530 -0.2803 3.2950 -6023.7059 -1375.1397 -787.6350 -252.4020 -128.1533 8.3061 16.1964 8.5687 10.7162 -1189.5878 -1016.9843 -340.3413 -13.7344 1.0787 12.5839 0 -850.7882924 5.32E-9 8.2E-5 -5.5848139,3.6998824,1.8849315,-8.1376343,-1.2065347,-0.6368936 C01 [X(C18H26O2)] 1.4515734 0.7927584 0.6166143 @ -0.000062854 -0.000108216 0.000031464 -0.000286967 -0.000288064 -0.000078759 -0.000100471 -0.000104470 0.000002570 0.000082688 0.000168492 0.000027208 -0.000024042 0.000098432 -0.000034877 -0.000005593 0.000068537 -0.000018487 0.000028101 -0.000029047 0.000129411 -0.000030994 0.000037882 -0.000098812 0.000017596 0.000035809 -0.000123851 0.000133628 -0.000098299 -0.000195281 -0.000108451 -0.000177352 0.000123798 -0.000036683 0.000027635 -0.000027474 -0.000039543 -0.000107107 0.000162620 0.000039455 -0.000021313 -0.000019340 0.000216937 -0.000111868 -0.000132969 -0.000146289 -0.000020226 0.000033954 0.000039075 0.000060148 -0.000039262 0.000224544 0.000325864 0.000096112 -0.000020862 0.000182825 -0.000128352 -0.000029586 0.000050920 0.000040763 -0.000003436 -0.000042606 -0.000002607 0.000023289 -0.000000766 -0.000055666 -0.000016116 -0.000056165 0.000036061 -0.000011507 -0.000016998 -0.000034892 0.000029304 -0.000018171 0.000016217 -0.000031503 -0.000039364 0.000034640 -0.000007751 -0.000008713 0.000068933 -0.000018849 -0.000019297 0.000077389 -0.000101279 -0.000037767 0.000087694 -0.000012784 0.000026385 -0.000041678 0.000058794 0.000071356 -0.000046908 0.000034595 0.000001908 0.000016730 0.000014108 -0.000003079 0.000049900 -0.000039828 0.000034532 -0.000028540 -0.000009473 0.000037661 0.000004635 -0.000019395 0.000013513 0.000014953 0.000002436 0.000037230 0.000002278 0.000022507 0.000084153 -0.000002861 0.000155162 0.000084266 0.000003978 0.000007899 -0.000025314 -0.000001319 0.000011415 -0.000025531 -0.000044743 -0.000011515 -0.000021855 0.000033704 -0.000004329 -0.000027197 0.000027785 0.000024852 -0.000010715 -0.000007320 0.000014188 -0.000035887 0.000018363 -0.000000470 0.000007840 0.000022839 248.19139999999987 AuxInfo=1/0/N:20,17,19,10,12,14,16,8,11,6,4,9,13,7,18,15,3,5,2,1/CRV:15.3,19.1/rA:46OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3s4;s5;s3;s7;s4;s5s10;s8s9;s9;s7;s13;s14s15;s13;s2s15;s17s18;s15;s4;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s1;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000260690 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,17,19,10,12,14,16,8,11,6,4,9,13,7,18,15,3,5,2,1/CRV:15.3,19.1/rA:46OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3s4;s5;s3;s7;s4;s5s10;s8s9;s9;s7;s13;s14s15;s13;s2s15;s17s18;s15;s4;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s1;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14324.inp" -scrdir="/scratch/" chk=000260690-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 000260690 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000332 0.000092 0.056327 0.013148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.708103e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.5215387617 252 584 252 75 75 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 46 46 46 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 0 248.19139999999987 AuxInfo=1/0/N:20,17,19,10,12,14,16,8,11,6,4,9,13,7,18,15,3,5,2,1/CRV:15.3,19.1/rA:46OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3s4;s5;s3;s7;s4;s5s10;s8s9;s9;s7;s13;s14s15;s13;s2s15;s17s18;s15;s4;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s1;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.442200 0.000000 2.453528 7.488409 0.000000 3.245445 8.809776 1.541766 0.000000 1.502743 6.802857 1.540255 2.481663 0.000000 3.849830 7.835260 1.541960 1.536693 2.621319 0.000000 2.403866 5.256001 2.573248 3.836875 1.559006 3.438008 0.000000 2.913719 7.501188 1.528635 2.756862 2.579403 2.665553 3.101688 0.000000 3.343541 4.946264 2.712710 4.202753 2.569038 3.454518 1.570294 2.572009 0.000000 3.111911 8.973330 2.490264 1.537745 2.472668 2.594884 3.924292 3.894474 4.802545 0.000000 2.479223 7.602789 2.452555 2.455648 1.554641 2.837152 2.695686 3.859975 3.901961 1.563898 0.000000 3.132524 6.180347 2.538788 4.039168 2.870163 3.640397 2.555378 1.567302 1.548607 4.910988 4.384777 0.000000 4.469734 3.579647 4.246865 5.727842 3.885041 4.906929 2.496260 3.971379 1.538650 6.219781 5.132269 2.601874 0.000000 3.664082 4.604352 3.692984 4.674973 2.644175 4.051632 1.551894 4.482302 2.584993 4.476078 3.033422 3.942352 2.955129 0.000000 5.301075 2.498874 5.016846 6.332649 4.465714 5.350353 2.973791 5.127173 2.564464 6.608596 5.351992 3.975839 1.563982 2.548961 0.000000 4.805380 3.089243 4.959368 6.107293 4.003999 5.342657 2.573370 5.428658 3.033888 6.018539 4.575151 4.488341 2.546045 1.556106 1.544559 0.000000 5.761247 3.692324 5.291137 6.782014 5.237854 5.845843 3.980931 4.674649 2.698894 7.494452 6.548083 3.245368 1.552016 4.440033 2.455755 3.834729 0.000000 6.540498 1.254276 6.429893 7.807562 5.884460 6.822834 4.350423 6.330146 3.808318 8.114114 6.834443 4.989124 2.394423 3.966067 1.540074 2.630964 2.477311 0.000000 6.821862 2.491963 6.595117 8.067425 6.305960 7.092944 4.865031 6.135820 3.897301 8.613359 7.490886 4.678939 2.425885 4.929826 2.501276 3.854081 1.557079 1.547610 0.000000 6.101189 3.225227 5.195616 6.335113 4.970877 5.077565 3.734857 5.424944 3.139007 6.740342 5.657609 4.549536 2.619713 3.137017 1.564377 2.552598 3.069421 2.454765 3.222201 0.000000 3.919778 9.749274 2.311796 1.094535 3.434602 2.275982 4.796058 3.064186 4.992443 2.282397 3.471026 4.549725 6.531027 5.736393 7.259646 7.134964 7.454807 8.697697 8.826570 7.229261 0.000000 4.261623 7.459090 2.306808 2.278861 2.840514 1.095378 3.418549 3.553510 3.638542 2.769958 2.686448 4.233600 4.935105 3.590169 5.049278 4.893147 5.967122 6.558814 7.042568 4.627218 3.148268 0.000000 4.692011 8.198322 2.244510 2.256619 3.561601 1.095134 4.209494 2.818574 3.839767 3.553000 3.929393 3.843859 5.224314 4.858220 5.742261 5.991974 5.901943 7.128034 7.223819 5.286169 2.564754 1.835296 0.000000 2.237034 5.235779 3.306802 4.566810 2.128671 4.411221 1.110770 3.576924 2.162432 4.528055 3.272343 2.808678 2.653082 2.152444 3.282095 2.769997 4.117145 4.405478 4.868565 4.392502 5.456552 4.477502 5.180423 0.000000 2.825431 8.292841 2.182038 3.068067 3.030555 3.457030 3.760351 1.106320 3.440875 4.101623 4.250815 2.197550 4.741976 5.238906 5.996396 6.205827 5.421257 7.134455 6.872904 6.443531 3.122325 4.406097 3.641102 3.986032 0.000000 3.992636 7.946968 2.165273 3.061649 3.497236 2.708677 3.957233 1.106873 3.151346 4.445948 4.616686 2.209658 4.466689 5.193500 5.581282 6.080072 4.894954 6.738194 6.417102 5.618807 3.133869 3.672986 2.412456 4.553869 1.776561 0.000000 3.999022 5.211556 2.652069 3.973061 2.899629 2.875593 2.194987 2.712096 1.109924 4.721663 3.980103 2.159196 2.167709 2.807069 2.759420 3.355781 3.019700 4.085706 4.219059 2.726319 4.751640 2.957866 3.094337 3.079425 3.764338 2.959660 0.000000 4.179449 9.545705 3.377921 2.213055 3.419078 3.011619 4.739518 4.824274 5.617392 1.105629 2.225181 5.860747 7.002457 5.016431 7.215529 6.567394 8.273177 8.746943 9.342412 7.172451 2.781118 2.923860 3.881305 5.424948 5.102479 5.234512 5.384408 0.000000 3.058150 9.669641 3.091898 2.180964 2.964721 3.526497 4.491441 4.269991 5.433819 1.109071 2.216443 5.328794 6.835790 5.191398 7.349218 6.705191 8.120251 8.810541 9.259077 7.640059 2.559030 3.847061 4.407612 4.873944 4.188884 4.906765 5.518382 1.779756 0.000000 2.579687 7.825959 3.391361 3.399805 2.200908 3.936409 3.127150 4.665381 4.551605 2.235033 1.103215 5.043503 5.613567 3.317791 5.768672 4.761919 7.105857 7.171116 7.923516 6.266230 4.320007 3.755521 5.026067 3.384842 4.905286 5.530836 4.810363 2.780890 2.453520 0.000000 3.421181 7.225449 2.938607 2.947644 2.206898 2.828196 2.864254 4.386310 3.992120 2.203108 1.103980 4.785830 5.103221 2.674021 5.025203 4.205845 6.505352 6.535257 7.335111 5.106279 4.009637 2.256317 3.885142 3.636426 4.981110 5.003025 3.852372 2.426696 3.086117 1.778651 0.000000 4.211268 6.271486 3.415695 4.843351 3.946595 4.293599 3.519932 2.202542 2.194141 5.875032 5.430197 1.106658 2.805059 4.766513 4.252729 5.081315 2.870153 5.031377 4.401866 4.699045 5.223695 4.915319 4.235486 3.758914 2.762545 2.362256 2.565668 6.784002 6.316047 6.132825 5.755938 0.000000 2.790189 6.327201 3.103163 4.545022 3.047930 4.439053 2.725651 2.198994 2.172904 5.207670 4.597110 1.107114 2.893460 4.199545 4.330779 4.666224 3.605618 5.205011 4.886613 5.206487 5.037806 5.021010 4.778749 2.526921 2.342321 3.038318 3.069832 6.241661 5.433438 5.043011 5.157741 1.783551 0.000000 4.256022 3.658704 4.641933 6.133273 4.019426 5.549954 2.620069 4.324615 2.143186 6.474099 5.303314 2.879593 1.115804 3.189727 2.156856 2.683311 2.147114 2.646403 2.689883 3.539401 6.934691 5.625365 5.982827 2.289136 4.888486 5.000495 3.061785 7.335204 6.944270 5.590655 5.423644 3.198032 2.728023 0.000000 4.233401 4.997585 3.633441 4.420014 2.927114 3.551297 2.199221 4.585010 2.891034 4.302104 3.038833 4.274633 3.434803 1.108914 2.870535 2.195402 4.762687 4.354047 5.313387 2.861174 5.483922 2.865494 4.297574 3.085078 5.464743 5.111169 2.666756 4.655425 5.191324 3.560333 2.350480 5.022574 4.769681 3.954045 0.000000 3.688002 5.239001 4.169341 4.918455 2.868998 4.563776 2.188006 5.131332 3.539763 4.364458 2.814555 4.738585 3.933195 1.107022 3.497997 2.180695 5.451415 4.782691 5.848266 4.133198 5.997511 4.046759 5.499404 2.483283 5.751838 5.934474 3.830487 4.829513 4.967731 2.748203 2.480226 5.659850 4.836886 3.955134 1.773673 0.000000 4.763776 3.116721 5.422835 6.619586 4.295343 6.050442 2.863989 5.779455 3.464803 6.438970 4.944455 4.721759 2.813085 2.187068 2.176094 1.108659 4.081993 2.812993 3.958688 3.503550 7.626945 5.707418 6.752170 2.607303 6.409070 6.551151 4.062742 7.078179 6.976810 4.929958 4.764350 5.340929 4.638825 2.486049 3.100147 2.470898 0.000000 5.724893 3.037634 5.787104 6.796207 4.833688 5.961130 3.532448 6.389548 4.028413 6.592469 5.135551 5.529387 3.517342 2.202374 2.194682 1.106340 4.636075 2.970172 4.408593 2.736618 7.854713 5.340412 6.609317 3.792164 7.207747 6.984070 4.161438 6.993713 7.335423 5.268138 4.575516 6.092669 5.761749 3.717024 2.500775 2.540781 1.777423 0.000000 0.992391 8.409220 2.559543 2.920615 2.039536 3.892912 3.277147 3.064770 4.110589 2.751035 2.631356 3.689104 5.351722 4.488826 6.210958 5.728975 6.577471 7.485176 7.719592 6.901640 3.393263 4.430502 4.703521 3.225457 2.729523 4.055107 4.634250 3.830902 2.412119 2.738485 3.695925 4.714420 3.403608 5.194411 4.923411 4.451635 5.733041 6.612370 0.000000 5.811228 4.535040 5.499135 7.017100 5.532281 6.239570 4.421545 4.610270 3.111264 7.812041 6.967182 3.131627 2.221839 5.160002 3.435797 4.673001 1.103472 3.384534 2.220602 4.149267 7.580158 6.531498 6.248078 4.392032 5.180013 4.823927 3.596837 8.676858 8.325604 7.501550 7.082205 2.539819 3.301205 2.445031 5.576465 6.117408 4.752199 5.563208 6.572774 0.000000 6.194203 4.229964 5.269500 6.672100 5.481011 5.569999 4.370685 4.656117 2.932500 7.529648 6.722065 3.451676 2.208463 4.775439 2.860252 4.323740 1.106314 3.044516 2.213072 2.879759 7.287110 5.687709 5.447290 4.747021 5.513679 4.636342 2.846891 8.228737 8.244716 7.416374 6.588462 2.921068 4.088642 3.082733 4.849160 5.857179 4.799092 5.021108 6.930825 1.779820 0.000000 7.053660 2.797815 7.157791 8.669630 6.757984 7.833037 5.314659 6.606765 4.470356 9.161007 8.000966 5.069038 2.976318 5.481381 3.239397 4.354372 2.217090 2.159813 1.107437 4.223019 9.412919 7.843564 8.018313 5.087522 7.209736 6.981599 4.994525 9.958270 9.708471 8.326100 7.950215 4.797307 5.044253 2.820236 6.032521 6.295096 4.174818 4.950302 7.968119 2.425021 3.082086 0.000000 7.820799 2.837218 7.377915 8.814455 7.215928 7.725275 5.807366 6.888065 4.741124 9.439055 8.365247 5.493942 3.369225 5.783876 3.263094 4.683099 2.255097 2.193183 1.105032 3.553794 9.542542 7.645250 7.739096 5.909831 7.672003 7.027073 4.872613 10.116354 10.142029 8.859655 8.131559 5.075348 5.810205 3.772868 6.023590 6.734480 4.898599 5.077552 8.694340 2.849524 2.463839 1.771949 0.000000 5.626825 4.244242 4.432183 5.425522 4.338050 4.106625 3.361229 4.862919 2.889299 5.846539 4.881792 4.282727 2.947709 2.796322 2.219316 2.797909 3.632401 3.444801 4.131783 1.102429 6.321496 3.578485 4.332867 4.235839 5.922649 5.012479 2.197677 6.204949 6.806211 5.600440 4.263892 4.560583 5.057235 3.914677 2.202852 3.787890 3.852057 3.029412 6.332943 4.620650 3.324124 5.112743 4.522522 0.000000 6.702752 3.533235 5.598390 6.778176 5.616229 5.445243 4.436073 5.581983 3.480699 7.387978 6.439611 4.662150 2.870451 4.109645 2.234681 3.531451 2.742243 2.673495 2.939355 1.104648 7.569127 5.130517 5.441569 5.074456 6.611823 5.598817 2.978765 7.846225 8.287658 7.130764 5.949328 4.550243 5.401263 3.880438 3.829812 5.154894 4.373645 3.781069 7.470345 3.793069 2.233346 4.035947 2.993779 1.781355 0.000000 6.907283 3.044791 6.093614 7.127701 5.748397 5.864704 4.511318 6.457916 4.154655 7.385070 6.234667 5.614256 3.555610 3.583989 2.190522 2.798137 3.975791 2.707535 3.763677 1.104953 8.064389 5.258315 6.116248 5.124604 7.474839 6.666657 3.759500 7.709344 8.313433 6.758468 5.550359 5.797458 6.221242 4.335663 3.238460 4.410484 3.744175 2.527911 7.720294 5.076607 3.825509 4.716632 3.946342 1.786827 1.785788 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,17,19,10,12,14,16,8,11,6,4,9,13,7,18,15,3,5,2,1/CRV:15.3,19.1/rA:46OO1CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3s4;s5;s3;s7;s4;s5s10;s8s9;s9;s7;s13;s14s15;s13;s2s15;s17s18;s15;s4;s6;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s1;s17;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7644057 0.2197363 0.2014180 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= 14878 NPrTT= 74418 LenC2= 13733 LenP2D= 44756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.00D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 247 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -850.352093646826 -850.509144861845 -0.157051215019 -850.696543416503 -0.187398554658 -849.789816800593 0.906726615911 -850.678796074419 -0.888979273826 -850.787804855830 -0.109008781411 -850.788042409614 -0.000237553784 -850.788175561356 -0.000133151742 -850.788182637492 -0.000007076136 -850.788276216629 -0.000093579137 -850.788281085470 -0.000004868841 -850.788280415576 0.000000669894 -850.788281212089 -0.000000796513 -850.788281248820 -0.000000036731 -850.788281249870 -0.000000001050 -850.788281250021 -0.000000000151 -850.788281250013 0.000000000009 -850.788281250083 -0.000000000070 -850.788281250 18 8.463866657367e+02 -5.406657383952e+03 1.995960898204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652468 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= 850000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.89D+02 3.16D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.93D+01 1.62D+00. 138 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 4.15D-02 1.32D-02. 138 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.57D-05 2.23D-04. 65 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 9.24D-10 1.93D-06. 4 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 5.75D-14 2.67D-08. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.19D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.650 -2.156 175.353 2.987 -0.887 153.582 316.617 9.148 296.932 5.579 -2.837 291.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8102.800S 2018-02-19T11:24:44.000+01:00 -18.75085 -18.75025 -9.97885 -9.95199 -9.91211 -9.90931 -9.90805 -9.90268 -9.90204 -9.90029 -9.89895 -9.89777 -9.89505 -9.89455 -9.89359 -9.89311 -9.89198 -9.89118 -9.89082 -9.88568 -0.94583 -0.91814 -0.80741 -0.78408 -0.73295 -0.71175 -0.69463 -0.66599 -0.65320 -0.63633 -0.60637 -0.59141 -0.57212 -0.55525 -0.53740 -0.52311 -0.50261 -0.49163 -0.46851 -0.45711 -0.43729 -0.43373 -0.42037 -0.41866 -0.41526 -0.40091 -0.39408 -0.38862 -0.37361 -0.37086 -0.36023 -0.35330 -0.35014 -0.34482 -0.33917 -0.33584 -0.33308 -0.32775 -0.32508 -0.31176 -0.30608 -0.30377 -0.29871 -0.29678 -0.29046 -0.28445 -0.27979 -0.27690 -0.27183 -0.25921 -0.24799 -0.23839 -0.22839 -0.21009 -0.18792 -0.05874 0.04182 0.06004 0.06982 0.07426 0.07842 0.08599 0.09025 0.09434 0.09999 0.10471 0.10847 0.11356 0.11900 0.12200 0.12515 0.12869 0.13536 0.13853 0.14118 0.14723 0.15092 0.15512 0.15917 0.16242 0.16721 0.17012 0.17584 0.18154 0.18746 0.19023 0.19857 0.20448 0.20586 0.21128 0.21613 0.22098 0.22435 0.22955 0.23401 0.23774 0.24258 0.24726 0.25460 0.25608 0.26479 0.26906 0.27133 0.28176 0.28590 0.29164 0.29843 0.30308 0.30606 0.32269 0.32623 0.33403 0.34314 0.35162 0.35528 0.35647 0.36654 0.36962 0.37351 0.38889 0.39267 0.39734 0.39971 0.41136 0.41431 0.41917 0.42431 0.43746 0.44143 0.45369 0.45886 0.46647 0.47541 0.47570 0.48013 0.48965 0.51300 0.51494 0.51953 0.52272 0.53556 0.53848 0.54935 0.57448 0.57933 0.58371 0.60212 0.60617 0.62188 0.62974 0.63261 0.64280 0.66700 0.68440 0.71357 0.74525 0.76055 0.78304 0.81322 0.82564 0.82746 0.86206 0.86872 0.87826 0.88737 0.88920 0.89916 0.90983 0.93047 0.93658 0.95867 0.96091 0.96883 0.98985 0.99510 1.00311 1.02147 1.03333 1.06254 1.06982 1.07367 1.08725 1.10038 1.10401 1.11632 1.12535 1.14500 1.15723 1.16509 1.17885 1.18491 1.20177 1.21616 1.22464 1.23046 1.23696 1.25404 1.27047 1.29143 1.29976 1.30965 1.33106 1.34794 1.39273 1.43672 1.45030 1.49373 1.52534 1.62897 1.66538 1.71521 1.83659 22.41047 22.49593 22.55995 22.58651 22.59161 22.60840 22.61923 22.63609 22.65711 22.66583 22.66909 22.68304 22.69367 22.69713 22.73399 22.74114 22.77447 22.78293 41.55763 41.58356 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.462985 -0.181251 0.279665 -0.264723 0.221306 -0.611567 -0.061439 -0.522979 -0.091355 -0.441253 -0.613098 -0.500734 -0.174952 -0.519860 0.305679 -0.518026 -0.547534 0.036869 -0.508165 -0.798136 0.242214 0.224095 0.242439 0.228558 0.204113 0.202507 0.233780 0.221943 0.198933 0.251646 0.232599 0.205606 0.229231 0.225398 0.203428 0.216292 0.215372 0.224737 0.327307 0.231822 0.216586 0.247690 0.245755 0.234154 0.228684 0.239650 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 O O C C C C C C C C C C C C C C C C C C -0.135678 -0.181251 0.279665 -0.022509 0.221306 -0.145033 0.167119 -0.116359 0.142425 -0.020378 -0.128853 -0.065896 0.050446 -0.100141 0.305679 -0.077917 -0.099125 0.036869 -0.014721 -0.095648 0.00000 1.44363438e+00 7.72002408e-01 6.60106219e-01 2.18649913e+02 -2.15641443e+00 1.75352856e+02 2.98709684e+00 -8.86843810e-01 1.53581528e+02 -16.4992 -11.9084 -7.2792 0.0008 0.0010 0.0010 46.4177 57.4285 89.3590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.3042 57.3374 89.3319 121.8843 136.9225 165.1391 190.7490 206.2225 211.7811 220.9834 243.8216 254.2909 273.7538 285.6240 301.7779 321.7378 343.4911 373.3344 387.9346 405.9896 409.6404 416.3311 455.4593 467.4999 516.5236 521.7823 536.2699 559.0993 570.7471 606.9598 632.9029 665.4697 695.9459 708.6008 773.1848 797.5869 811.9457 821.8199 824.1364 839.7479 843.6834 872.5755 900.9265 904.3125 919.4422 933.6590 945.9054 946.9935 964.3122 980.6669 983.2147 992.5088 1002.9732 1020.0495 1029.8457 1035.3823 1045.9491 1057.9813 1061.3700 1074.8533 1084.2885 1085.5918 1099.3735 1120.7416 1133.4792 1140.8962 1156.6750 1168.3814 1169.9972 1185.3160 1197.3222 1201.5049 1225.6909 1235.1119 1238.5625 1241.3512 1245.5473 1255.6152 1263.0898 1271.0868 1286.1366 1293.3876 1298.5216 1307.6535 1311.6614 1317.3886 1327.3097 1328.6084 1340.4639 1342.8520 1348.4802 1367.9545 1372.5997 1383.3832 1428.7417 1452.0582 1459.8066 1461.7442 1469.4501 1471.6891 1473.2602 1474.7185 1481.9141 1489.4403 1491.2710 1653.8839 2909.4717 2957.2890 2968.6159 2976.1164 2977.1248 2979.4615 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