Gaussian 09 GINC-KIMIK2076 CBGUSER 000209717 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:17,21,18,19,16,15,9,14,10,20,8,6,11,12,5,13,7,4,3,2,1/E:(3,4)/CRV:10.3,18.1/rA:49OOOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6s8;s6;s3s5;s2s7;s1s8;s8s12;s10s11;s7;s10;s13;s13;s2s4;s20;s5;s6;s8;s9;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20780.inp" -scrdir="/scratch/" chk=000209717.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 000209717 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 7 13 12 20 11 46 20 6 7 11 22 9 10 23 12 16 9 13 14 24 25 26 15 17 27 15 28 14 29 18 19 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 21 47 48 49 1.4539 1.454 1.4672 1.3729 1.4406 0.9898 1.2119 1.5453 1.5398 1.5502 1.1269 1.5293 1.5558 1.1245 1.5609 1.5291 1.5431 1.5553 1.5393 1.1204 1.1069 1.1084 1.5498 1.5288 1.1137 1.5427 1.1087 1.5345 1.1122 1.5368 1.5317 1.1127 1.1073 1.1001 1.108 1.0958 1.1019 1.1005 1.0955 1.0961 1.0954 1.0949 1.0922 1.0987 1.0925 1.098 1.0977 1.4868 1.0989 1.1103 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 11 6 6 6 7 7 11 5 5 5 9 9 10 1 1 1 5 5 12 9 9 9 13 13 14 6 6 6 8 8 25 6 6 6 15 15 17 3 3 3 5 5 15 2 2 2 7 7 14 1 1 1 8 8 18 8 8 8 12 12 30 10 10 10 11 11 32 7 7 7 34 34 35 10 10 10 37 37 38 13 13 13 40 40 41 13 13 13 43 43 44 2 2 4 20 20 20 47 47 48 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 13 20 46 7 11 22 11 22 22 9 10 23 10 23 23 5 12 16 12 16 16 13 14 24 14 24 24 8 25 26 25 26 26 15 17 27 17 27 27 5 15 28 15 28 28 7 14 29 14 29 29 8 18 19 18 19 19 12 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 4 21 21 47 48 49 48 49 49 119.2636 120.436 110.6718 114.2255 103.8432 107.9103 119.3694 104.9413 105.8758 113.3317 104.3664 108.0921 116.3192 108.1229 106.1304 107.8466 105.1441 100.1203 116.7032 113.3968 111.802 114.687 111.9192 106.3865 108.9273 106.7403 107.8108 113.797 110.7863 108.5745 109.4517 108.7018 105.1435 103.5783 114.779 109.0475 111.3248 109.7384 108.2545 114.8978 103.9338 107.0493 106.2139 111.4667 113.1886 111.8628 101.8549 107.4125 113.4516 109.8389 112.059 112.154 103.0543 105.7125 110.9737 114.1332 110.1368 113.5829 109.6445 109.7438 108.7347 109.2873 105.5296 107.7437 112.2223 110.6353 111.3041 108.8473 106.0662 111.3673 112.2494 110.6157 109.466 106.0872 106.7719 111.5026 111.1033 111.8298 107.107 107.6912 107.3715 111.7435 112.1044 109.9678 108.6374 106.1359 108.0086 112.0926 111.1971 110.2689 108.6926 108.0367 106.3348 122.0755 109.0097 128.9074 112.8042 108.6389 111.4845 106.8306 108.9489 107.9148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 7 20 20 20 12 12 46 46 46 7 7 7 11 11 11 22 22 22 6 6 6 11 11 11 22 22 22 6 6 6 7 7 7 22 22 22 5 5 5 10 10 10 23 23 23 5 5 5 9 9 9 23 23 23 1 1 1 5 5 5 16 16 16 1 1 1 5 5 5 12 12 12 13 13 13 14 14 14 24 24 24 9 9 9 14 14 14 24 24 24 9 9 9 13 13 13 24 24 24 6 6 6 17 17 17 27 27 27 6 6 6 15 15 15 27 27 27 3 3 3 5 5 5 28 28 28 2 2 2 7 7 7 29 29 29 1 1 1 8 8 8 19 19 19 1 1 1 8 8 8 18 18 18 2 2 2 4 4 4 1 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 7 7 7 13 13 13 12 12 12 20 20 11 11 11 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 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 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 5 12 16 8 18 19 7 14 29 4 21 5 15 28 9 10 23 9 10 23 9 10 23 1 12 16 1 12 16 1 12 16 3 15 28 3 15 28 3 15 28 8 25 26 8 25 26 8 25 26 15 17 27 15 17 27 15 17 27 2 14 29 2 14 29 2 14 29 34 35 36 34 35 36 34 35 36 6 25 26 6 25 26 6 25 26 1 18 19 1 18 19 1 18 19 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 37 38 39 37 38 39 37 38 39 10 32 33 10 32 33 10 32 33 8 30 31 8 30 31 8 30 31 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 47 48 49 47 48 49 -64.81 60.3743 176.4241 -12.8265 -132.2414 112.1423 -79.3847 159.1228 41.2177 -5.5579 173.5326 64.7736 -179.6116 -59.5831 -63.2978 169.1908 56.523 165.0379 37.5265 -75.1413 52.9686 -74.5428 172.7894 95.5319 -22.4487 -154.5643 -140.8067 101.2126 -30.903 -22.4437 -140.4244 87.46 88.9284 -25.3666 -149.0764 -39.6516 -153.9467 82.3436 -157.5327 88.1722 -35.5375 48.4437 -75.3835 169.6342 169.4294 45.6022 -69.3802 -71.3596 164.8133 49.8309 -34.9662 86.6038 -151.7708 -160.6151 -39.045 82.5803 79.0994 -159.3305 -37.7051 -164.1042 -49.563 76.7163 -44.6623 69.879 -163.8418 88.1783 -157.2804 -31.0012 67.2124 -169.6477 -50.5037 -47.3972 75.7427 -165.1133 178.1419 -58.7181 60.4258 -78.1926 46.3543 160.6879 46.5424 171.0893 -74.5771 164.0583 -71.3948 42.9388 82.0848 -163.2533 -38.1016 -44.2113 70.4506 -164.3977 -160.3669 -45.705 79.4468 -76.7813 45.085 160.5625 51.0922 172.9586 -71.5639 166.5594 -71.5742 43.9033 19.1604 142.0347 -99.7168 -104.6984 18.1759 136.4244 135.4784 -101.6473 16.6013 64.3418 -176.2562 -56.2995 -178.4132 -59.0113 60.9454 -57.7145 61.6875 -178.3558 -117.8494 118.7151 2.1645 3.7433 -119.6922 123.7572 126.3711 2.9356 -113.6151 116.738 -5.6328 -120.3547 -3.648 -126.0187 119.2594 -128.7437 108.8855 -5.8364 68.9391 -168.8298 -48.6579 -51.2895 70.9416 -168.8866 -178.6582 -56.427 63.7448 176.4932 -61.6091 56.0876 -59.776 62.1217 179.8183 65.8178 -172.2845 -54.5879 31.449 -86.7993 154.4089 -149.5414 92.2102 -26.5815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15578 LenP2D= 50387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00160 0.00283 0.00337 0.00364 0.00385 0.00446 0.00640 0.00920 0.00988 0.01226 0.01436 0.01535 0.01968 0.02367 0.02565 0.03129 0.03360 0.03554 0.03625 0.03749 0.03922 0.04048 0.04185 0.04330 0.04464 0.04579 0.04630 0.04853 0.04903 0.05034 0.05155 0.05212 0.05336 0.05367 0.05375 0.05458 0.05599 0.05636 0.05655 0.05667 0.05732 0.05816 0.05876 0.06098 0.06198 0.06546 0.06803 0.07413 0.07458 0.07532 0.07584 0.07885 0.08000 0.08564 0.08666 0.09114 0.09454 0.09749 0.10142 0.10858 0.12069 0.13129 0.13625 0.14737 0.15290 0.15651 0.15819 0.15964 0.15989 0.16000 0.16000 0.16000 0.16003 0.16006 0.16009 0.16033 0.16049 0.16158 0.16309 0.16589 0.16866 0.16929 0.17699 0.18488 0.20482 0.21363 0.22485 0.24305 0.24944 0.25064 0.25776 0.26051 0.26622 0.26981 0.27445 0.27990 0.28343 0.28621 0.28747 0.29098 0.29430 0.29863 0.30317 0.30840 0.30988 0.31532 0.31745 0.32232 0.32326 0.32400 0.32557 0.32711 0.32768 0.32825 0.32906 0.33029 0.33435 0.33626 0.33660 0.33743 0.33795 0.33835 0.33846 0.33949 0.34014 0.34105 0.34173 0.34184 0.34202 0.34334 0.34505 0.34574 0.35316 0.36442 0.37172 0.39140 0.47887 0.49042 0.50371 0.93353 RFO step: Lambda=-2.23007974D-07. 1 2 3 0.00114177 0.00000131 0.00000000 0.00000140 0.00000071 0.00000071 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 2.83792 2.84132 2.83459 2.63854 2.79726 1.87087 2.37014 2.93245 2.95739 2.97307 2.09815 2.91438 2.94865 2.09298 2.96108 2.91659 2.94150 2.95566 2.93752 2.09660 2.08682 2.09621 2.94717 2.92386 2.09396 2.94151 2.09598 2.93764 2.08925 2.92414 2.92126 2.08809 2.08597 2.08729 2.08799 2.08682 2.08277 2.08415 2.08871 2.08985 2.09134 2.08407 2.08984 2.08547 2.09149 2.08233 2.08641 2.85566 2.08382 2.08845 2.07814 2.08188 2.08986 1.89789 2.02221 1.81170 1.89937 2.09394 1.80392 1.81702 2.01210 1.80717 1.85304 2.03585 1.88806 1.85374 1.91890 1.82445 1.75497 2.01414 1.97640 1.94986 2.01648 1.95037 1.85975 1.90974 1.84346 1.87510 1.99885 1.93277 1.89078 1.90419 1.88120 1.84939 1.78155 2.00878 1.91841 1.95545 1.91881 1.87938 2.03212 1.84754 1.88558 1.83508 1.91100 1.95259 1.95986 1.84371 1.87030 1.97843 1.86663 1.94331 1.93534 1.82163 1.87435 1.93337 1.99531 1.89474 1.99395 1.90380 1.91786 1.88251 1.90148 1.85921 1.88113 1.95921 1.93082 1.95622 1.85798 1.87627 1.93693 1.96116 1.89148 1.92770 1.88403 1.85890 1.95596 1.92019 1.95492 1.87278 1.88319 1.87298 1.95142 1.93396 1.90720 1.89737 1.87942 1.89281 1.93675 1.95891 1.90496 1.89154 1.89079 1.87884 2.16059 1.91692 2.20554 1.93408 1.88296 1.92041 1.88129 1.92461 1.91965 -1.11905 1.05277 3.07599 -0.21041 -2.29292 1.98096 -1.61166 2.50674 0.43303 -0.02984 3.09532 1.32861 -2.92323 -0.82904 -1.00785 3.03075 1.08218 2.94191 0.69732 -1.25124 1.01469 -1.22991 3.10472 1.58152 -0.47613 -2.75417 -2.50517 1.72037 -0.55767 -0.49415 -2.55180 1.45334 1.63562 -0.40262 -2.50308 -0.65632 -2.69457 1.48816 -2.66048 1.58446 -0.51600 0.79587 -1.36616 2.89591 2.92148 0.75944 -1.26167 -1.27478 2.84637 0.82525 -0.71095 1.41128 -2.74677 -2.94083 -0.81860 1.30653 1.23711 -2.92385 -0.79872 -2.96331 -0.87544 1.27299 -0.85359 1.23428 -2.90047 1.43714 -2.75818 -0.60974 1.40858 -2.70656 -0.65729 -0.63754 1.53052 -2.70340 -2.94735 -0.77929 1.26997 -1.38819 0.78902 2.78965 0.81033 2.98754 -1.29502 2.85365 -1.25232 0.74830 1.43820 -2.83092 -0.68366 -0.78090 1.23317 -2.90275 -2.79451 -0.78044 1.36683 -1.34847 0.75947 2.79161 0.90741 3.01535 -1.23569 2.90068 -1.27457 0.75757 0.46006 2.62261 -1.56473 -1.69850 0.46405 2.55989 2.49559 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0.00031 -0.00014 0.00030 0.00010 0.00002 0.00015 -0.00041 0.00005 -0.00015 -0.00006 0.00014 -0.00004 0.00005 0.00017 -0.00013 0.00011 -0.00005 -0.00016 0.00006 0.00016 -0.00006 -0.00009 -0.00009 0.00003 0.00005 -0.00006 0.00006 0.00003 -0.00006 0.00000 0.00003 -0.00030 -0.00004 0.00006 0.00035 -0.00010 0.00003 0.00016 0.00009 -0.00023 0.00022 -0.00032 0.00010 -0.00030 -0.00003 0.00019 0.00004 0.00008 0.00003 0.00016 -0.00027 0.00029 -0.00010 0.00000 -0.00006 0.00011 -0.00015 -0.00003 -0.00004 0.00004 0.00007 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00011 0.00013 -0.00017 -0.00002 0.00000 -0.00005 -0.00013 -0.00001 0.00015 0.00000 -0.00004 0.00003 0.00011 -0.00008 -0.00003 -0.00004 0.00011 -0.00002 -0.00017 -0.00017 0.00030 -0.00152 -0.00138 -0.00168 0.00171 0.00131 0.00126 -0.00023 -0.00045 -0.00049 0.00044 0.00070 0.00162 0.00155 0.00163 0.00002 0.00043 0.00007 -0.00023 0.00018 -0.00018 -0.00015 0.00027 -0.00010 0.00027 -0.00003 0.00039 0.00042 0.00012 0.00055 0.00044 0.00013 0.00056 -0.00101 -0.00100 -0.00101 -0.00104 -0.00104 -0.00104 -0.00108 -0.00107 -0.00107 0.00055 0.00060 0.00053 0.00019 0.00024 0.00017 0.00053 0.00058 0.00051 0.00075 0.00071 0.00066 0.00116 0.00113 0.00108 0.00093 0.00089 0.00085 -0.00021 -0.00023 -0.00005 -0.00016 -0.00018 0.00001 -0.00031 -0.00034 -0.00015 -0.00094 -0.00101 -0.00103 -0.00090 -0.00098 -0.00099 -0.00069 -0.00077 -0.00078 -0.00049 -0.00057 -0.00062 -0.00037 -0.00046 -0.00050 -0.00043 -0.00052 -0.00056 -0.00111 -0.00077 -0.00070 -0.00107 -0.00073 -0.00066 -0.00118 -0.00084 -0.00077 -0.00023 -0.00040 -0.00027 -0.00016 -0.00033 -0.00020 -0.00011 -0.00027 -0.00014 -0.00132 -0.00151 -0.00157 -0.00130 -0.00149 -0.00155 -0.00133 -0.00152 -0.00157 0.00082 0.00083 0.00082 0.00092 0.00094 0.00092 0.00094 0.00095 0.00094 0.00152 0.00181 0.00194 0.00144 0.00174 0.00186 0.00142 0.00172 0.00185 0.00047 0.00068 0.00057 0.00067 0.00087 0.00077 0.00053 0.00074 0.00063 0.00009 0.00023 0.00014 -0.00027 -0.00012 -0.00022 -0.00008 0.00006 -0.00003 0.00065 0.00054 0.00068 0.00047 0.00037 0.00051 0.00061 0.00051 0.00064 0.00369 0.00385 0.00344 0.00396 0.00413 0.00371 2.83829 2.84170 2.83473 2.63832 2.79754 1.87081 2.37028 2.93247 2.95740 2.97295 2.09813 2.91451 2.94875 2.09291 2.96107 2.91649 2.94166 2.95554 2.93746 2.09659 2.08680 2.09622 2.94734 2.92381 2.09393 2.94141 2.09597 2.93748 2.08924 2.92417 2.92115 2.08808 2.08599 2.08734 2.08797 2.08685 2.08273 2.08416 2.08874 2.08986 2.09139 2.08410 2.08987 2.08550 2.09151 2.08236 2.08644 2.85565 2.08392 2.08842 2.07811 2.08165 2.08986 1.89758 2.02206 1.81174 1.89932 2.09418 1.80389 1.81694 2.01189 1.80717 1.85310 2.03564 1.88816 1.85404 1.91876 1.82475 1.75507 2.01416 1.97655 1.94945 2.01653 1.95022 1.85969 1.90989 1.84342 1.87515 1.99901 1.93264 1.89089 1.90413 1.88103 1.84945 1.78172 2.00872 1.91832 1.95535 1.91884 1.87943 2.03205 1.84759 1.88562 1.83502 1.91100 1.95262 1.95956 1.84367 1.87036 1.97877 1.86652 1.94333 1.93551 1.82171 1.87412 1.93359 1.99499 1.89484 1.99365 1.90377 1.91805 1.88255 1.90156 1.85924 1.88130 1.95894 1.93112 1.95612 1.85797 1.87621 1.93703 1.96101 1.89144 1.92766 1.88408 1.85897 1.95601 1.92018 1.95490 1.87277 1.88318 1.87299 1.95153 1.93409 1.90703 1.89735 1.87942 1.89276 1.93662 1.95890 1.90512 1.89154 1.89075 1.87888 2.16071 1.91684 2.20551 1.93404 1.88307 1.92039 1.88112 1.92444 1.91994 -1.12057 1.05139 3.07431 -0.20870 -2.29160 1.98222 -1.61189 2.50629 0.43254 -0.02940 3.09603 1.33023 -2.92168 -0.82740 -1.00783 3.03118 1.08226 2.94168 0.69750 -1.25142 1.01454 -1.22964 3.10462 1.58179 -0.47616 -2.75378 -2.50474 1.72049 -0.55712 -0.49372 -2.55167 1.45390 1.63462 -0.40362 -2.50409 -0.65736 -2.69560 1.48712 -2.66156 1.58339 -0.51708 0.79643 -1.36556 2.89644 2.92167 0.75968 -1.26150 -1.27425 2.84694 0.82576 -0.71020 1.41199 -2.74610 -2.93967 -0.81747 1.30761 1.23803 -2.92296 -0.79787 -2.96352 -0.87567 1.27295 -0.85375 1.23410 -2.90047 1.43683 -2.75851 -0.60989 1.40764 -2.70757 -0.65832 -0.63843 1.52954 -2.70439 -2.94804 -0.78006 1.26919 -1.38868 0.78845 2.78903 0.80995 2.98708 -1.29552 2.85322 -1.25284 0.74775 1.43709 -2.83169 -0.68436 -0.78197 1.23243 -2.90342 -2.79568 -0.78128 1.36606 -1.34870 0.75907 2.79134 0.90725 3.01502 -1.23589 2.90057 -1.27484 0.75743 0.45874 2.62110 -1.56630 -1.69980 0.46256 2.55834 2.49426 -1.62656 0.46923 1.15126 -3.04986 -0.96824 -3.10677 -1.02470 1.05692 -0.99472 1.08734 -3.11422 -2.19822 1.92090 -0.12578 -0.03764 -2.20171 2.03479 2.03511 -0.12896 -2.17565 2.10802 -0.01150 -2.02309 -0.04486 -2.16437 2.10722 -2.15058 2.01308 0.00149 1.18000 -2.98342 -0.89884 -0.90420 1.21557 -2.98304 -3.10843 -0.98866 1.09591 -3.13916 -1.01994 1.06158 -0.98428 1.13494 -3.06672 1.18389 -2.98008 -0.89856 0.85137 -1.20419 2.98422 -2.30691 1.92071 -0.17406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.008411 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.953961e-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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 7 13 12 20 11 46 20 6 7 11 22 9 10 23 12 16 9 13 14 24 25 26 15 17 27 15 28 14 29 18 19 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 21 47 48 49 1.5018 1.5036 1.5 1.3963 1.4802 0.99 1.2542 1.5518 1.565 1.5733 1.1103 1.5422 1.5604 1.1076 1.5669 1.5434 1.5566 1.5641 1.5545 1.1095 1.1043 1.1093 1.5596 1.5472 1.1081 1.5566 1.1091 1.5545 1.1056 1.5474 1.5459 1.105 1.1038 1.1045 1.1049 1.1043 1.1022 1.1029 1.1053 1.1059 1.1067 1.1028 1.1059 1.1036 1.1068 1.1019 1.1041 1.5112 1.1027 1.1052 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 11 6 6 6 7 7 11 5 5 5 9 9 10 1 1 1 5 5 12 9 9 9 13 13 14 6 6 6 8 8 25 6 6 6 15 15 17 3 3 3 5 5 15 2 2 2 7 7 14 1 1 1 8 8 18 8 8 8 12 12 30 10 10 10 11 11 32 7 7 7 34 34 35 10 10 10 37 37 38 13 13 13 40 40 41 13 13 13 43 43 44 2 2 4 20 20 20 47 47 48 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 13 20 46 7 11 22 11 22 22 9 10 23 10 23 23 5 12 16 12 16 16 13 14 24 14 24 24 8 25 26 25 26 26 15 17 27 17 27 27 5 15 28 15 28 28 7 14 29 14 29 29 8 18 19 18 19 19 12 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 4 21 21 47 48 49 48 49 49 119.283 119.7404 108.7408 115.8638 103.8025 108.826 119.9737 103.357 104.1074 115.2848 103.5433 106.1712 116.6455 108.1778 106.2113 109.9449 104.5331 100.5525 115.4018 113.2396 111.7186 115.5356 111.7479 106.556 109.4202 105.6223 107.4356 114.5254 110.7394 108.3338 109.1019 107.7846 105.962 102.0753 115.0947 109.9166 112.0388 109.9397 107.6804 116.4317 105.856 108.0359 105.1424 109.492 111.8752 112.292 105.6367 107.1602 113.3555 106.9498 111.3432 110.8869 104.3714 107.3924 110.774 114.323 108.5606 114.2449 109.0797 109.8853 107.8599 108.9467 106.5248 107.7811 112.2547 110.628 112.083 106.4542 107.5025 110.9778 112.3661 108.3736 110.4488 107.9471 106.5071 112.0684 110.0186 112.0088 107.3024 107.8991 107.3141 111.8081 110.8078 109.2745 108.711 107.6828 108.4498 110.9676 112.2372 109.1464 108.3771 108.3344 107.6499 123.7928 109.8314 126.3682 110.8145 107.8858 110.0315 107.7901 110.2721 109.9877 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 7 20 20 20 12 12 46 46 46 7 7 7 11 11 11 22 22 22 6 6 6 11 11 11 22 22 22 6 6 6 7 7 7 22 22 22 5 5 5 10 10 10 23 23 23 5 5 5 9 9 9 23 23 23 1 1 1 5 5 5 16 16 16 1 1 1 5 5 5 12 12 12 13 13 13 14 14 14 24 24 24 9 9 9 14 14 14 24 24 24 9 9 9 13 13 13 24 24 24 6 6 6 17 17 17 27 27 27 6 6 6 15 15 15 27 27 27 3 3 3 5 5 5 28 28 28 2 2 2 7 7 7 29 29 29 1 1 1 8 8 8 19 19 19 1 1 1 8 8 8 18 18 18 2 2 2 4 4 1 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 20 20 20 20 20 7 7 7 13 13 13 12 12 12 20 20 11 11 11 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 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 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 5 12 16 8 18 19 7 14 29 4 21 5 15 28 9 10 23 9 10 23 9 10 23 1 12 16 1 12 16 1 12 16 3 15 28 3 15 28 3 15 28 8 25 26 8 25 26 8 25 26 15 17 27 15 17 27 15 17 27 2 14 29 2 14 29 2 14 29 34 35 36 34 35 36 34 35 36 6 25 26 6 25 26 6 25 26 1 18 19 1 18 19 1 18 19 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 37 38 39 37 38 39 37 38 39 10 32 33 10 32 33 10 32 33 8 30 31 8 30 31 8 30 31 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 47 48 49 47 48 -64.1169 60.3194 176.2415 -12.0556 -131.3745 113.5007 -92.3414 143.6256 24.8109 -1.7096 177.349 76.124 -167.4885 -47.5003 -57.7454 173.649 62.0045 168.5591 39.9535 -71.691 58.1372 -70.4684 177.8871 90.6143 -27.2802 -157.8025 -143.5355 98.5701 -31.9523 -28.3129 -146.2073 83.2704 93.7144 -23.0686 -143.416 -37.6044 -154.3874 85.2652 -152.4343 90.7828 -29.5646 45.6002 -78.2754 165.9232 167.3885 43.5129 -72.2885 -73.0397 163.0848 47.2833 -40.7342 80.8607 -157.3782 -168.4973 -46.9024 74.8587 70.8809 -167.5243 -45.7631 -169.785 -50.1589 72.9372 -48.9072 70.7189 -166.185 82.3421 -158.0318 -34.9357 80.7054 -155.0742 -37.6599 -36.5281 87.6923 -154.8934 -168.8706 -44.6502 72.7641 -79.5376 45.2076 159.8351 46.4282 171.1734 -74.1991 163.5019 -71.7529 42.8746 82.4026 -162.1999 -39.1706 -44.7423 70.6552 -166.3156 -160.1134 -44.7158 78.3134 -77.2618 43.5142 159.9474 51.9908 172.7668 -70.7999 166.1965 -73.0274 43.4058 26.3595 150.2646 -89.6524 -97.3171 26.5881 146.671 142.9867 -93.1082 26.9748 65.9153 -174.7919 -55.5228 -178.0577 -58.7649 60.5042 -57.0472 62.2456 -178.4853 -126.0354 109.9555 -7.3181 -2.239 -126.248 116.4783 116.5215 -7.4875 -124.7612 120.7536 -0.6974 -115.9471 -2.6083 -124.0593 120.6911 -123.25 115.2989 0.0493 67.6037 -170.9505 -51.508 -51.7915 69.6542 -170.9032 -178.0951 -56.6493 62.7932 -179.8978 -58.4693 60.7852 -56.4222 65.0063 -175.7392 67.7968 -170.7748 -51.5203 48.5683 -69.2161 170.7862 -132.4034 109.8123 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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8.771766 4.420251 0.000000 6.035212 2.693159 2.630303 3.094593 4.455937 4.503238 4.561378 6.037830 5.728528 4.946383 3.876121 4.090668 6.771096 5.064555 4.204637 4.727383 6.438091 7.764679 7.775524 2.128563 1.105159 5.523059 3.618887 6.919586 6.645218 5.895463 5.031779 4.716927 4.516623 4.695243 5.801676 5.054879 3.460303 5.270365 3.953966 5.548597 7.109638 6.885633 6.722179 7.403479 8.570465 8.315313 8.478141 7.419237 8.447019 2.980391 1.783824 0.000000 6.800933 3.323918 4.085770 2.637905 5.769125 5.918162 5.431044 6.910587 6.940040 6.607180 5.399120 4.636574 7.592214 5.642663 5.947689 5.372564 8.094899 8.302829 8.802755 2.152068 1.099702 6.839427 4.984515 7.708971 7.940484 7.079040 6.698868 6.153212 4.665964 5.297751 6.091843 6.811942 5.260157 6.096358 4.435886 5.927347 8.703146 8.623099 8.316017 7.726129 9.142660 8.816707 9.516891 8.624389 9.399140 4.073383 1.807107 1.805983 0.000000 0.3977406 0.3128356 0.2265805 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= 260 261 261 261 261 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15470 LenP2D= 49736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.89D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 260 260 260 260 260 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -963.704011194927 -963.894561907616 -0.190550712689 -964.115326097160 -0.220764189543 -962.975879399898 1.139446697262 -964.090829540671 -1.114950140774 -964.227711229666 -0.136881688995 -964.228055352332 -0.000344122666 -964.228403012074 -0.000347659741 -964.228432731457 -0.000029719383 -964.228751759838 -0.000319028381 -964.228754918969 -0.000003159131 -964.228754111549 0.000000807420 -964.228755111699 -0.000001000149 -964.228755146809 -0.000000035110 -964.228755149305 -0.000000002496 -964.228755149427 -0.000000000123 -964.228755149456 -0.000000000028 -964.228755149474 -0.000000000019 -964.228755149 18 9.604788860343e+02 -6.338022627361e+03 2.369421178372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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. -7.04183288e-01 3.33327902e-01 -8.95083544e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006339537 0.008803136 0.018554024 -0.000073063 -0.007182047 -0.012970559 0.023986334 -0.009576909 0.000872328 0.031361303 0.010128739 0.058207271 -0.011708259 -0.006073354 -0.006234397 0.005931486 -0.007929334 -0.006903369 0.005816053 0.002035125 0.010373753 -0.004223315 0.007732318 -0.009525639 -0.005475223 -0.000981874 -0.007086458 0.002477620 -0.003334386 -0.006832477 -0.006904640 -0.002720056 0.004762941 0.003887763 -0.002141772 -0.002032957 -0.006644129 0.013242519 -0.006213768 0.003805102 0.013056349 -0.010016732 -0.003964540 -0.006256582 -0.001750416 0.005986571 -0.004932522 0.008135267 -0.002330255 0.001569399 -0.003348945 -0.000461577 0.004066255 0.001399646 -0.005485185 -0.000048712 0.001469607 -0.016448148 -0.012359636 -0.045279892 0.005267467 -0.020114729 -0.006095529 0.010940156 -0.006690628 -0.000954060 -0.011729606 0.003388862 0.006103186 0.000818474 -0.003241737 0.006201475 0.002320683 0.000156171 -0.000195981 0.001332636 0.000699481 -0.000808069 -0.002083409 0.001459569 0.002454694 -0.004979211 0.002173856 -0.000968774 -0.006115010 -0.000684611 0.001524151 -0.001699007 0.001801785 0.005332240 -0.001459675 -0.000860776 0.000451816 -0.004118275 -0.000472738 0.000087316 0.001066405 0.003423641 0.003458297 -0.006619996 -0.001930260 0.001098818 0.001658097 0.005680468 0.004128155 0.002322630 0.001430110 -0.002788333 -0.002759074 0.003583624 -0.005013817 -0.002558753 -0.005687008 -0.000005268 -0.002492468 0.003533285 0.006620809 0.005244457 -0.000555064 -0.002349442 -0.004133254 0.005076975 -0.006262422 -0.002558760 -0.000417234 0.003376285 -0.004380624 0.003913947 -0.007021263 -0.002581745 -0.000517355 -0.001074979 0.001621715 0.003404909 0.003678617 -0.001546419 -0.003081652 0.001249953 -0.000320819 0.003403452 -0.001118443 0.001692164 0.003877992 0.001237441 0.001977785 0.000149006 0.002073899 0.058207271 0.008893379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.249788275804 -964.249814474134 -0.000026198330 -964.249813877691 0.000000596443 -964.249814718532 -0.000000840841 -964.249814772143 -0.000000053611 -964.249814793833 -0.000000021690 -964.249814794430 -0.000000000597 -964.249814794467 -0.000000000037 -964.249814794433 0.000000000033 -964.249814794 9 9.594304202916e+02 -6.245949725818e+03 2.324153683224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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 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 -18.795414 -18.754049 -18.753248 -18.749854 -10.024057 -9.962348 -9.956498 -9.955607 -9.947433 -9.908475 -9.899346 -9.898504 -9.897033 -9.896147 -9.889824 -9.889402 -9.885410 -9.882632 -9.882339 -9.880962 -9.880938 -0.997585 -0.925366 -0.920059 -0.916053 -0.767475 -0.743533 -0.729237 -0.683792 -0.673370 -0.661983 -0.653486 -0.624450 -0.617968 -0.600298 -0.572754 -0.553730 -0.540443 -0.511883 -0.494172 -0.488733 -0.467650 -0.446496 -0.440823 -0.430401 -0.425672 -0.416366 -0.407547 -0.399564 -0.396226 -0.385457 -0.379123 -0.375401 -0.369843 -0.365212 -0.356101 -0.355851 -0.350491 -0.344038 -0.340465 -0.332911 -0.331520 -0.327716 -0.322966 -0.320677 -0.312895 -0.305997 -0.302099 -0.298741 -0.295480 -0.291289 -0.277841 -0.273356 -0.271533 -0.262254 -0.256492 -0.247281 -0.236369 -0.220003 -0.212226 -0.197296 -0.038326 0.033768 0.037257 0.062900 0.066631 0.080001 0.091028 0.092883 0.096683 0.100600 0.103226 0.111930 0.112888 0.118754 0.124118 0.125618 0.129125 0.135568 0.140299 0.143167 0.145531 0.148717 0.152063 0.157991 0.158862 0.164775 0.166506 0.168239 0.172585 0.178223 0.182466 0.184698 0.185216 0.189649 0.195399 0.201251 0.209323 0.210210 0.219419 0.223593 0.225858 0.227446 0.232188 0.234937 0.243065 0.250921 0.257086 0.261352 0.264173 0.268140 0.274350 0.280006 0.286170 0.302135 0.306238 0.309191 0.316163 0.322447 0.326497 0.332867 0.341199 0.347964 0.350885 0.359898 0.368471 0.370253 0.381832 0.384470 0.388191 0.391799 0.395264 0.411653 0.414366 0.418470 0.434695 0.436402 0.441898 0.448651 0.465014 0.468303 0.477263 0.483092 0.489825 0.493670 0.500948 0.508801 0.518962 0.525623 0.531079 0.539465 0.550049 0.578256 0.585040 0.604401 0.621976 0.632138 0.640615 0.649653 0.674080 0.692543 0.707782 0.730826 0.738643 0.753055 0.787710 0.814372 0.841152 0.843902 0.850674 0.862871 0.881156 0.892638 0.908534 0.928225 0.941832 0.949567 0.954682 0.959422 0.980125 0.985211 0.995884 1.010821 1.026859 1.030792 1.034482 1.045645 1.053629 1.066606 1.081460 1.087451 1.095898 1.101547 1.112571 1.122016 1.142398 1.150350 1.150950 1.156162 1.163598 1.167610 1.185387 1.195781 1.213964 1.218833 1.239426 1.247528 1.267549 1.280404 1.293207 1.308570 1.318107 1.339984 1.352017 1.388018 1.401446 1.445276 1.467787 1.560481 1.592588 1.602219 1.681704 1.771001 1.843780 1.898167 22.385062 22.423863 22.533052 22.561510 22.577387 22.621471 22.627095 22.639585 22.652977 22.660961 22.666009 22.672459 22.679296 22.705057 22.728897 22.738384 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47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13243 0.85925 0.94294 0.94661 1.25828 1.03190 1.10445 0.41326 0.25958 0.36133 1.13241 0.85926 0.94865 0.90934 1.11749 1.09341 1.20645 0.30577 0.29651 0.40606 1.13235 0.85943 0.94420 0.92283 1.04099 1.24554 1.15026 0.30481 0.49364 0.36119 1.13253 0.85917 0.97373 0.86255 1.14367 1.19620 1.03911 0.37967 0.39147 0.28148 1.17433 0.81388 0.71753 0.63297 0.88170 0.86227 0.87644 0.17434 0.00094 0.07922 1.17430 0.81397 0.71780 0.61167 0.90829 0.86315 0.85509 0.09454 0.00838 0.03818 1.17456 0.81369 0.74482 0.51648 0.83916 0.73482 0.90156 -0.05018 0.01201 -0.01302 1.17433 0.81399 0.71890 0.61197 0.85193 0.88676 0.87552 0.01041 0.04018 0.09895 1.17426 0.81408 0.71656 0.70457 0.90723 0.86044 0.90176 0.18444 0.08932 0.20372 1.17435 0.81407 0.72018 0.60324 0.85056 0.85857 0.89523 -0.02249 0.06752 0.12272 1.17451 0.81397 0.73723 0.61330 0.72611 0.85392 0.93623 -0.00432 0.08180 0.21017 1.17450 0.81386 0.74365 0.62111 0.90134 0.73024 0.89464 0.11430 0.02619 0.05977 1.17455 0.81389 0.74700 0.46598 0.86589 0.83873 0.77172 -0.05977 -0.02010 0.02875 1.17426 0.81411 0.72037 0.66197 0.87616 0.91981 0.87671 0.10567 0.24885 0.17142 1.17430 0.81411 0.72420 0.64557 0.92176 0.88778 0.85070 0.23294 0.15384 0.09858 1.17420 0.81418 0.72292 0.73237 0.92487 0.93692 0.86404 0.20877 0.27872 0.16019 1.17425 0.81430 0.72404 0.71006 0.87547 0.91541 0.91389 0.16385 0.24027 0.24752 1.17425 0.81421 0.72606 0.70433 0.91672 0.86843 0.92627 0.22922 0.14938 0.24442 1.17425 0.81420 0.72566 0.71641 0.86593 0.92481 0.92087 0.14050 0.24355 0.23929 1.17470 0.81399 0.81538 0.22226 0.75817 0.85713 0.80370 0.11105 0.06696 0.09463 1.17416 0.81431 0.72586 0.72388 0.94845 0.87420 0.92580 0.21749 0.17072 0.19834 0.51358 0.27456 0.51575 0.20460 0.51632 0.29126 0.51862 0.25208 0.51531 0.28273 0.51867 0.26490 0.52115 0.26907 0.51285 0.21510 0.51004 0.25142 0.51656 0.25784 0.51491 0.27911 0.50952 0.24183 0.51202 0.26992 0.51111 0.25652 0.50659 0.23322 0.51277 0.26685 0.51121 0.26919 0.51232 0.27414 0.51343 0.25569 0.51021 0.28830 0.50932 0.25715 0.50942 0.28488 0.51404 0.25728 0.50979 0.26124 0.48952 0.16677 0.50472 0.25768 0.49828 0.22073 0.50605 0.25703 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310029 -0.275349 -0.455232 -0.259591 -0.213627 -0.085360 0.326093 -0.082928 -0.556387 -0.083954 -0.142902 -0.079603 0.373356 -0.569323 -0.503778 -0.817187 -0.779066 -0.753283 -0.765486 0.282022 -0.773210 0.211863 0.279649 0.192415 0.229304 0.201966 0.216430 0.209786 0.272052 0.238538 0.225596 0.205979 0.248643 0.218060 0.232372 0.260192 0.220378 0.219600 0.213540 0.230881 0.201490 0.233530 0.205696 0.228675 0.228973 0.343708 0.237608 0.280988 0.236912 0.00000 -9.33486643e-01 1.73367325e-01 -8.47709919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3727 0.4407 -2.1547 3.2352 -133.6235 -126.1507 -126.3903 -0.7450 -5.8597 -2.9550 -4.9020 2.5708 2.3312 -0.7450 -5.8597 -2.9550 -13.9860 33.1588 -11.2189 10.9113 -7.0586 -32.1975 0.6479 -4.3353 -16.5247 7.1216 -3252.3674 -3152.8739 -1103.4813 177.4341 -327.8546 183.8613 36.7962 -209.7673 -0.2018 -949.7027 -730.2497 -694.6830 22.3365 -67.8600 68.2385 0 -964.2498148 4.76E-9 2.96E-5 -3.6445098,1.91133,1.7331798,-0.5539077,-4.3565098,-2.1969749 C01 [X(C17H28O4)] -0.9334866 0.1733673 -0.8477099 @ -0.000072356 0.000045881 0.000066885 0.000052492 -0.000093214 -0.000027979 0.000108820 -0.000036032 -0.000013773 0.000034568 0.000025491 0.000039504 -0.000049168 -0.000064101 0.000056413 0.000058834 -0.000057127 -0.000065500 0.000014242 -0.000037154 0.000043992 0.000009846 -0.000034496 -0.000021271 -0.000029113 0.000016521 -0.000002467 -0.000063876 0.000022673 -0.000014724 -0.000065478 0.000019389 -0.000019945 -0.000015087 0.000039027 -0.000022325 0.000031319 0.000052188 -0.000033496 0.000002179 -0.000026500 0.000017287 0.000026323 0.000023665 0.000036677 0.000051913 0.000003840 -0.000043866 0.000040543 -0.000003026 -0.000010335 -0.000005976 0.000018301 -0.000028520 0.000057709 -0.000029908 0.000005207 -0.000104058 -0.000007489 -0.000031310 -0.000023769 0.000002440 0.000032000 0.000012384 0.000011740 -0.000009023 0.000001391 0.000028003 0.000018359 0.000018704 -0.000009067 -0.000005720 0.000004217 0.000003854 0.000020977 -0.000002336 0.000010006 -0.000006806 0.000010899 0.000015247 0.000007383 -0.000013671 0.000005836 -0.000005415 -0.000011694 0.000000741 0.000008301 0.000008998 -0.000003277 0.000002687 0.000006742 0.000003440 -0.000002815 -0.000027114 0.000006705 0.000008683 -0.000003674 -0.000013975 0.000023205 -0.000004506 -0.000004071 0.000022198 -0.000014032 0.000006838 -0.000007405 -0.000002875 0.000016604 -0.000004337 -0.000010715 0.000014033 -0.000007497 -0.000006539 -0.000000326 0.000001859 -0.000003032 0.000014686 0.000014833 0.000016203 0.000015719 0.000003983 0.000012800 0.000008574 0.000001143 -0.000000335 -0.000000773 0.000013197 0.000020381 0.000006895 -0.000010635 -0.000026934 -0.000010715 -0.000004942 0.000002325 0.000013209 0.000009639 -0.000053407 -0.000015539 -0.000015808 0.000021670 -0.000013386 -0.000018321 -0.000014657 0.000014153 -0.000020119 -0.000001103 -0.000005524 -0.000000060 268.17949999999985 AuxInfo=1/0/N:17,21,18,19,16,15,9,14,10,20,8,6,11,12,5,13,7,4,3,2,1/E:(3,4)/CRV:10.3,18.1/rA:49OOOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6s8;s6;s3s5;s2s7;s1s8;s8s12;s10s11;s7;s10;s13;s13;s2s4;s20;s5;s6;s8;s9;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000209717 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:17,21,18,19,16,15,9,14,10,20,8,6,11,12,5,13,7,4,3,2,1/E:(3,4)/CRV:10.3,18.1/rA:49OOOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6s8;s6;s3s5;s2s7;s1s8;s8s12;s10s11;s7;s10;s13;s13;s2s4;s20;s5;s6;s8;s9;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21799.inp" -scrdir="/scratch/" chk=000209717-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 000209717 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000467 0.000121 0.040253 0.012757 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.821684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1998.1158418079 266 616 266 81 81 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 49 49 49 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 0 268.17949999999985 AuxInfo=1/0/N:17,21,18,19,16,15,9,14,10,20,8,6,11,12,5,13,7,4,3,2,1/E:(3,4)/CRV:10.3,18.1/rA:49OOOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6s8;s6;s3s5;s2s7;s1s8;s8s12;s10s11;s7;s10;s13;s13;s2s4;s20;s5;s6;s8;s9;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784811 0.000000 4.565131 3.049208 0.000000 4.719117 2.338935 3.715254 0.000000 2.511549 3.037460 2.596074 4.547243 0.000000 3.401549 3.075128 3.325542 5.154566 1.551783 0.000000 1.501762 2.547239 3.135616 3.589887 1.564986 2.641215 0.000000 2.526631 3.596459 5.256468 5.451774 3.053318 2.606592 2.814874 0.000000 3.332180 3.795883 4.784846 5.939412 2.613587 1.542222 3.194089 1.556574 0.000000 4.679907 4.292121 3.558276 6.263074 2.444750 1.560357 3.910238 4.018262 2.640372 0.000000 3.891420 3.525613 1.480243 4.679495 1.573279 2.459299 2.717461 4.560580 3.891254 2.517518 0.000000 2.427258 1.499998 3.666115 2.850053 2.647321 2.988631 1.566936 2.611041 3.296384 4.460231 3.684468 0.000000 1.503562 4.327412 5.528419 5.707493 3.142970 3.388758 2.593234 1.564067 2.639733 4.692034 4.702849 2.994924 0.000000 2.836481 2.433837 4.840768 4.181157 3.294117 2.991418 2.608288 1.554471 2.575339 4.533872 4.593871 1.554530 2.545479 0.000000 4.991816 4.237815 2.423454 5.778148 2.485471 2.425931 3.923821 4.984860 3.872113 1.559573 1.556580 4.634954 5.443737 5.187917 0.000000 2.342287 3.283277 3.109432 3.273322 2.595643 3.969342 1.543395 4.303433 4.710526 4.987245 3.057819 2.574336 3.787176 3.933761 4.560187 0.000000 5.048978 5.620949 4.727830 7.528254 3.197499 2.622309 4.670567 4.506245 3.111554 1.547240 3.411186 5.490310 4.882731 5.427355 2.576262 5.706597 0.000000 2.410407 5.154412 6.764746 6.188204 4.569506 4.833842 3.665247 2.560769 3.960492 6.204523 6.100385 3.710288 1.547388 3.122952 6.939331 4.579276 6.402281 0.000000 2.457627 5.563346 6.163397 7.011668 3.596850 3.829389 3.567069 2.612992 3.022641 4.732439 5.037987 4.352265 1.545866 3.941074 5.593773 4.623624 4.418163 2.511360 0.000000 4.685763 1.396254 3.140669 1.254222 4.007490 4.306959 3.388639 4.923445 5.170502 5.344702 4.099194 2.505482 5.476886 3.667965 4.942850 3.527943 6.719023 6.167184 6.737093 0.000000 5.995036 2.380069 3.379339 2.470709 4.825878 4.852208 4.605080 5.924299 5.868941 5.568441 4.555798 3.801908 6.688734 4.729596 5.030969 4.788091 7.066344 7.496240 7.859620 1.511153 0.000000 2.433340 4.090583 3.422146 5.466263 1.110294 2.180079 2.117726 3.291881 2.846117 2.741789 2.135296 3.454006 2.977718 3.928617 2.919954 2.954032 2.914523 4.444741 2.966702 5.049805 5.920424 0.000000 3.887632 2.298726 3.084896 4.523279 2.142907 1.107557 2.859178 2.943443 2.161221 2.150895 2.728119 2.691202 3.967031 2.770666 2.686273 4.106784 3.519086 5.252077 4.702214 3.515851 3.894086 3.064642 0.000000 3.419450 4.456106 6.324223 6.308939 4.132752 3.503663 3.894786 1.109473 2.153616 4.787950 5.625452 3.524262 2.147520 2.163524 5.917193 5.347544 5.140432 2.618019 2.960402 5.777173 6.730520 4.290437 3.788440 0.000000 3.624825 4.810495 5.392636 6.866486 3.030830 2.191824 3.777372 2.183443 1.104296 2.802753 4.265492 4.193382 2.779369 3.517203 4.143771 5.209494 2.673920 4.123285 2.554312 6.157367 6.871322 2.853484 3.073464 2.552668 0.000000 4.338103 4.113759 5.369716 6.393721 3.530748 2.164521 4.107732 2.169832 1.109266 2.978772 4.623414 3.882950 3.536796 2.911593 4.333782 5.631722 3.548691 4.659530 3.952243 5.492560 5.993056 3.885279 2.390692 2.343315 1.767390 0.000000 5.558245 4.619417 4.166531 6.715848 3.399777 2.200116 4.747722 4.485567 3.024783 1.108074 3.401375 5.011348 5.421176 4.902741 2.199723 5.885320 2.159437 6.872845 5.529332 5.663575 5.651025 3.811367 2.391584 5.101802 3.273730 2.947456 0.000000 4.131926 4.449292 2.106648 5.264027 2.206792 3.353709 3.181830 5.246271 4.649915 3.257815 1.109144 4.419630 5.088349 5.405794 2.222535 3.128012 3.746824 6.452645 5.214009 4.890566 5.416298 2.279460 3.788355 6.316294 4.833508 5.487745 4.224584 0.000000 2.732166 2.109718 4.276476 2.430214 3.546420 4.078954 2.165111 3.377145 4.310557 5.533158 4.480900 1.105586 3.466605 2.211315 5.589347 2.596454 6.527772 3.776091 4.908618 2.570075 4.038340 4.252179 3.772365 4.159661 5.158078 4.892423 6.105760 5.083685 0.000000 3.839951 2.331095 4.919117 4.356565 3.708111 3.010026 3.345656 2.181805 2.683858 4.417438 4.803224 2.165903 3.500753 1.104970 5.130404 4.666581 5.479289 4.134673 4.754673 3.586100 4.339671 4.482669 2.476269 2.572847 3.745740 2.616529 4.539958 5.754062 2.891859 0.000000 3.257152 3.141000 5.759852 4.443853 4.277402 4.083219 3.333827 2.191381 3.502973 5.626415 5.595710 2.179302 2.872043 1.103850 6.276008 4.456112 6.454772 2.860249 4.357015 4.150054 5.295913 4.827416 3.857044 2.391598 4.341934 3.756004 5.978557 6.348445 2.315363 1.770112 0.000000 5.723326 5.306122 3.117145 6.696453 3.296937 3.375190 4.767882 5.879761 4.706003 2.226453 2.221647 5.645915 6.197603 6.216202 1.104547 5.239182 2.650572 7.719226 6.124343 5.930003 5.964261 3.438444 3.765254 6.790520 4.771938 5.184606 2.791995 2.388856 6.566934 6.202650 7.299589 0.000000 5.650767 4.079081 2.308300 5.559612 3.172534 2.924915 4.410206 5.475712 4.400881 2.206189 2.148975 4.821434 6.123661 5.416791 1.104916 4.989271 3.464447 7.560367 6.462476 4.608844 4.382440 3.840887 2.754697 6.382467 4.857919 4.667495 2.376566 2.938915 5.744704 5.173328 6.491383 1.781838 0.000000 2.766199 4.161113 3.180523 4.211992 2.698609 4.232427 2.195879 4.873736 5.067776 4.972451 2.869290 3.531430 4.200705 4.780247 4.396739 1.104296 5.477487 5.114507 4.688822 4.414602 5.520102 2.733004 4.565631 5.932404 5.376072 6.062374 5.969008 2.549019 3.679531 5.504915 5.381157 4.864807 4.970830 0.000000 3.309914 2.976686 2.692820 2.429870 3.105899 4.336096 2.211649 4.931343 5.262644 5.286513 3.172162 2.740774 4.671576 4.269261 4.645887 1.102153 6.219299 5.427702 5.618522 2.804701 3.984733 3.712758 4.214515 5.976900 5.898686 6.062816 6.076089 3.353059 2.649296 4.820450 4.786667 5.360740 4.841655 1.812360 0.000000 2.349549 3.869922 4.180122 3.514979 3.490267 4.784622 2.161370 4.555429 5.268017 5.927375 4.140805 2.901188 3.801836 4.142329 5.624630 1.102884 6.562972 4.225866 4.721979 4.041126 5.437249 3.707958 4.929036 5.491769 5.739878 6.196344 6.821799 4.157161 2.541383 5.015169 4.403274 6.302705 6.068116 1.785048 1.766877 0.000000 5.282859 6.027441 5.611910 8.081703 3.804267 2.958297 5.121020 4.312071 2.889976 2.213750 4.329142 5.788014 4.793458 5.423935 3.548202 6.323880 1.105296 6.226779 4.211294 7.245584 7.635782 3.491448 3.854002 4.724375 2.213542 3.142968 2.504586 4.734341 6.835114 5.441121 6.380710 3.724139 4.333244 6.192859 6.906861 7.082575 0.000000 6.068681 6.439254 5.167592 8.283692 4.075153 3.563222 5.607911 5.599591 4.170247 2.188257 3.923946 6.452693 5.974959 6.464103 2.813696 6.513532 1.105899 7.496391 5.444298 7.442443 7.629869 3.802902 4.327441 6.216456 3.737225 4.486480 2.508144 4.132386 7.489902 6.444578 7.511639 2.486369 3.598622 6.182292 6.950689 7.426637 1.780949 0.000000 4.514189 5.743325 4.686769 7.446782 2.927014 2.879597 4.314497 4.477330 3.338304 2.214066 3.234618 5.392981 4.488203 5.472484 2.858334 5.198987 1.106688 5.994116 3.845779 6.795893 7.325447 2.294312 3.906826 5.188353 2.784740 4.048766 3.100990 3.292882 6.342451 5.738431 6.448103 2.839840 3.911343 4.823113 5.840670 5.993145 1.788387 1.782204 0.000000 2.731965 4.736353 6.738690 5.580938 4.829635 5.065606 3.698064 2.764779 4.299830 6.552305 6.303750 3.330508 2.208758 2.749794 7.202271 4.537268 6.981063 1.102841 3.491945 5.635041 6.991562 4.939192 5.256666 2.821413 4.709343 4.879150 7.148906 6.754574 3.169577 3.743210 2.160058 8.076552 7.686899 5.270476 5.219381 4.098450 6.858779 8.080775 6.663242 0.000000 3.393520 5.939461 7.638493 7.147495 5.325595 5.348155 4.612581 2.894990 4.211407 6.644282 6.891369 4.574611 2.198455 3.684272 7.565090 5.637404 6.708929 1.105897 2.732511 7.037215 8.296930 5.141515 5.802341 2.520155 4.229136 4.746310 7.219186 7.277433 4.721062 4.548229 3.352135 8.325965 8.201333 6.134851 6.484280 5.327257 6.353247 7.797358 6.368764 1.794928 0.000000 2.557051 5.789968 7.104346 6.521032 4.971007 5.509035 3.983111 3.509341 4.794174 6.810271 6.422162 4.295449 2.177083 4.025715 7.404288 4.574126 6.901684 1.103584 2.759487 6.670982 8.073236 4.695438 5.999993 3.680801 4.844676 5.602992 7.586604 6.600228 4.203742 5.091525 3.770736 8.101056 8.093670 4.979785 5.501448 4.040192 6.806987 7.963371 6.335536 1.781438 1.792593 0.000000 3.436722 6.216874 7.020689 7.830847 4.428216 4.324836 4.492833 2.856241 3.196209 5.142461 5.874532 5.058348 2.199798 4.334597 6.221965 5.661230 4.698819 2.828549 1.106770 7.473666 8.535752 3.857277 5.177887 2.796538 2.554493 3.895481 5.787141 6.128018 5.648259 5.025494 4.663690 6.744203 7.065354 5.774913 6.619159 5.750310 4.229487 5.700066 4.280702 3.826891 2.597681 3.229176 0.000000 2.718021 5.490189 5.596740 7.030678 3.045725 3.301861 3.464200 2.939405 2.792471 3.921664 4.324156 4.474220 2.212061 4.250061 4.746577 4.502438 3.437519 3.489257 1.101919 6.657870 7.654866 2.229993 4.313699 3.483903 2.154890 3.786117 4.791961 4.434078 5.180701 4.937585 4.891143 5.164362 5.694980 4.388367 5.462819 4.829938 3.347897 4.421710 2.771270 4.372280 3.792899 3.728341 1.791133 0.000000 2.691307 6.245758 6.685740 7.409586 4.228790 4.746117 4.009921 3.549324 4.090266 5.609258 5.577589 4.935724 2.174458 4.712673 6.300345 4.757044 5.212867 2.664240 1.104079 7.302509 8.518584 3.478007 5.613627 3.881994 3.628913 5.046622 6.485120 5.565866 5.311485 5.631839 4.996278 6.746308 7.214091 4.702289 5.827260 4.673932 5.091332 6.174826 4.473320 3.708939 2.941115 2.450521 1.792400 1.780721 0.000000 4.404157 3.213245 0.990021 3.278078 2.910914 3.944796 3.023209 5.516582 5.290060 4.370537 2.028039 3.636839 5.571771 5.009644 3.287318 2.528347 5.427416 6.676407 6.273707 3.047076 3.540235 3.638726 3.754986 6.608557 5.890702 5.974639 5.068599 2.289598 4.013638 5.245615 5.811457 3.886075 3.287001 2.592169 1.935362 3.536809 6.302814 5.919216 5.221817 6.601908 7.635016 6.891078 7.217550 5.798066 6.657781 0.000000 6.358844 2.577683 4.095060 3.239048 5.190190 4.887503 5.050334 5.838238 5.737451 5.607113 5.083862 4.041229 6.822593 4.620724 5.318012 5.508233 7.136641 7.602128 8.014515 2.164213 1.102711 6.300140 3.820868 6.511277 6.786602 5.659312 5.500596 6.054758 4.378559 3.997293 5.157586 6.301295 4.615461 6.285699 4.832899 6.134811 7.580884 7.710003 7.530789 7.067104 8.291037 8.301919 8.568094 7.847743 8.771766 4.420250 0.000000 6.035212 2.693159 2.630303 3.094592 4.455936 4.503238 4.561378 6.037829 5.728527 4.946383 3.876121 4.090667 6.771095 5.064553 4.204637 4.727383 6.438091 7.764678 7.775523 2.128564 1.105158 5.523058 3.618887 6.919586 6.645217 5.895463 5.031778 4.716926 4.516622 4.695243 5.801675 5.054879 3.460303 5.270364 3.953965 5.548597 7.109637 6.885632 6.722179 7.403479 8.570464 8.315312 8.478141 7.419237 8.447018 2.980391 1.783824 0.000000 6.800933 3.323918 4.085770 2.637904 5.769125 5.918162 5.431044 6.910587 6.940040 6.607180 5.399120 4.636573 7.592213 5.642662 5.947689 5.372564 8.094899 8.302829 8.802754 2.152067 1.099702 6.839427 4.984515 7.708971 7.940484 7.079039 6.698868 6.153212 4.665964 5.297751 6.091842 6.811942 5.260158 6.096358 4.435886 5.927347 8.703146 8.623099 8.316017 7.726129 9.142659 8.816706 9.516891 8.624389 9.399140 4.073383 1.807106 1.805983 0.000000 C17H28O4 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 0 268.17949999999985 AuxInfo=1/0/N:17,21,18,19,16,15,9,14,10,20,8,6,11,12,5,13,7,4,3,2,1/E:(3,4)/CRV:10.3,18.1/rA:49OOOO1CCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;;s6s8;s6;s3s5;s2s7;s1s8;s8s12;s10s11;s7;s10;s13;s13;s2s4;s20;s5;s6;s8;s9;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3977406 0.3128357 0.2265805 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= 16653 NPrTT= 83146 LenC2= 15470 LenP2D= 49736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.89D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 260 260 260 260 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -963.732707524650 -963.914363299384 -0.181655774734 -964.064390699930 -0.150027400546 -962.726789363607 1.337601336323 -964.101795342037 -1.375005978430 -964.245308675796 -0.143513333758 -964.248415853885 -0.003107178089 -964.249333415693 -0.000917561808 -964.249443419644 -0.000110003952 -964.249452355788 -0.000008936143 -964.249689452432 -0.000237096644 -964.249691949438 -0.000002497007 -964.249690837924 0.000001111515 -964.249692642664 -0.000001804740 -964.249692787120 -0.000000144456 -964.249692789499 -0.000000002379 -964.249692789870 -0.000000000372 -964.249692789871 -0.000000000001 -964.249692789942 -0.000000000071 -964.249692790 19 9.594310504187e+02 -6.245950706159e+03 2.324154121143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234556 IEndB= 234556 NGot= 402653184 MDV= 402506291 LenX= 402506291 LenY= 402435094 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652424 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.97D+02 3.02D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.79D+01 1.04D+00. 147 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 6.22D-02 2.25D-02. 147 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.22D-05 3.28D-04. 71 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.37D-09 2.91D-06. 3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.88D-14 2.80D-08. 1 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.28D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 663 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.725 -2.479 189.240 -3.262 -5.800 162.024 326.750 3.650 299.322 -8.228 -22.644 293.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11471.800S 2017-11-12T00:09:32.000+01:00 -18.79541 -18.75403 -18.75324 -18.74982 -10.02406 -9.96234 -9.95651 -9.95559 -9.94743 -9.90845 -9.89935 -9.89851 -9.89703 -9.89615 -9.88983 -9.88940 -9.88541 -9.88262 -9.88234 -9.88095 -9.88093 -0.99759 -0.92536 -0.92006 -0.91604 -0.76748 -0.74352 -0.72924 -0.68379 -0.67337 -0.66198 -0.65349 -0.62445 -0.61796 -0.60030 -0.57276 -0.55373 -0.54044 -0.51188 -0.49417 -0.48873 -0.46765 -0.44649 -0.44082 -0.43040 -0.42567 -0.41637 -0.40754 -0.39956 -0.39623 -0.38545 -0.37912 -0.37540 -0.36984 -0.36521 -0.35610 -0.35585 -0.35049 -0.34404 -0.34046 -0.33291 -0.33152 -0.32772 -0.32297 -0.32067 -0.31289 -0.30600 -0.30210 -0.29874 -0.29548 -0.29129 -0.27784 -0.27336 -0.27153 -0.26225 -0.25649 -0.24728 -0.23636 -0.22000 -0.21222 -0.19727 -0.03832 0.03377 0.03727 0.06289 0.06663 0.08000 0.09103 0.09289 0.09668 0.10061 0.10322 0.11193 0.11290 0.11875 0.12412 0.12562 0.12913 0.13556 0.14030 0.14317 0.14554 0.14872 0.15206 0.15799 0.15886 0.16477 0.16651 0.16824 0.17259 0.17822 0.18245 0.18470 0.18522 0.18964 0.19538 0.20126 0.20933 0.21022 0.21943 0.22360 0.22587 0.22745 0.23219 0.23494 0.24307 0.25093 0.25708 0.26135 0.26416 0.26813 0.27435 0.27998 0.28616 0.30214 0.30622 0.30919 0.31616 0.32245 0.32643 0.33287 0.34123 0.34797 0.35089 0.35991 0.36847 0.37022 0.38181 0.38448 0.38818 0.39178 0.39528 0.41165 0.41437 0.41852 0.43469 0.43640 0.44190 0.44865 0.46502 0.46834 0.47726 0.48311 0.48982 0.49368 0.50097 0.50885 0.51897 0.52564 0.53108 0.53945 0.55005 0.57825 0.58508 0.60441 0.62201 0.63216 0.64063 0.64964 0.67411 0.69258 0.70778 0.73083 0.73865 0.75308 0.78773 0.81440 0.84119 0.84389 0.85067 0.86288 0.88117 0.89264 0.90853 0.92823 0.94184 0.94957 0.95471 0.95942 0.98011 0.98521 0.99589 1.01082 1.02686 1.03082 1.03447 1.04564 1.05363 1.06661 1.08145 1.08745 1.09590 1.10155 1.11258 1.12202 1.14240 1.15034 1.15095 1.15617 1.16360 1.16761 1.18539 1.19578 1.21396 1.21883 1.23942 1.24753 1.26756 1.28040 1.29320 1.30857 1.31812 1.33998 1.35202 1.38800 1.40148 1.44527 1.46778 1.56049 1.59259 1.60223 1.68170 1.77100 1.84380 1.89818 22.38506 22.42387 22.53306 22.56151 22.57739 22.62147 22.62710 22.63959 22.65298 22.66097 22.66602 22.67246 22.67931 22.70506 22.72891 22.73838 22.76575 41.53010 41.53983 41.56266 41.61832 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310086 -0.275274 -0.455345 -0.259574 -0.213518 -0.085502 0.326200 -0.082576 -0.556468 -0.084146 -0.142730 -0.080015 0.373401 -0.569264 -0.503604 -0.817089 -0.779114 -0.753317 -0.765417 0.282056 -0.773309 0.211869 0.279627 0.192257 0.229341 0.201955 0.216477 0.209758 0.272213 0.238552 0.225562 0.205938 0.248595 0.218012 0.232317 0.260153 0.220407 0.219621 0.213563 0.230865 0.201495 0.233555 0.205662 0.228679 0.228978 0.343682 0.237647 0.280966 0.236944 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 O O O O C C C C C C C C C C C C C C C C C -0.310086 -0.275274 -0.111663 -0.259574 -0.001648 0.194125 0.326200 0.109682 -0.125172 0.132331 0.067028 0.192198 0.373401 -0.105150 -0.049072 -0.106607 -0.125523 -0.087402 -0.102097 0.282056 -0.017752 0.00000 8.96723467e-01 6.32031891e-01 -6.45195259e-01 2.10725201e+02 -2.47935409e+00 1.89239779e+02 -3.26186059e+00 -5.80035025e+00 1.62023988e+02 -16.3970 -13.4728 -0.0003 0.0002 0.0005 7.9652 34.5124 47.7176 60.3812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3994 47.5399 60.3403 75.4562 99.8780 107.6847 134.1092 148.8284 170.3509 183.1414 189.2982 198.2234 214.6955 223.4393 234.5617 246.8469 254.6372 267.3567 280.2994 288.4754 311.6792 335.3889 347.8591 365.9750 373.7826 388.2336 401.2921 420.7217 450.8901 453.9739 477.0937 493.0531 511.9137 524.8737 555.7324 565.8104 609.3600 647.9869 668.2415 690.7215 754.0815 765.2632 784.0160 796.4190 833.5684 841.3178 858.0821 891.6827 906.7637 917.3135 922.1634 925.5833 930.8730 951.8455 958.8088 981.3875 988.1585 997.0225 1002.6031 1006.5011 1023.8046 1039.4397 1046.3633 1069.0412 1074.9486 1094.4956 1105.8230 1117.4895 1129.3329 1134.2318 1162.9748 1177.2191 1187.9979 1197.9413 1200.8368 1209.0058 1218.7542 1234.3221 1235.9286 1246.6071 1252.2824 1280.6458 1289.8140 1296.2782 1299.1279 1303.8908 1309.2023 1332.0119 1338.1960 1347.7853 1353.7718 1359.3021 1373.4142 1375.0407 1379.3063 1381.1276 1383.1652 1386.2925 1392.2714 1449.0751 1451.8788 1455.1329 1459.4890 1460.8939 1463.3262 1468.6547 1472.4198 1475.6683 1482.7519 1483.9373 1486.4145 1499.1397 1639.0166 2961.1114 2967.0349 2969.0240 2980.4302 2982.5598 2984.8182 2986.5670 2989.8377 2994.6207 3002.5638 3004.0666 3011.9337 3013.2892 3030.2764 3047.7334 3060.1566 3065.7547 3066.5421 3073.2544 3076.3329 3086.1125 3093.6697 3095.7764 3097.5900 3098.3401 3102.2385 3139.7853 3567.1983 5.5597 3.0989 3.7343 2.9019 3.2326 3.6466 1.0789 3.2180 1.5865 1.5286 2.3030 1.5627 2.6519 1.4567 1.5773 3.1758 1.9771 3.2900 1.9336 2.3472 2.9846 3.0665 1.8586 1.8334 2.5401 2.9594 2.9563 2.8896 2.9231 2.7869 2.7792 3.4862 3.3658 3.8496 3.4559 3.5066 4.7703 3.4303 3.5977 3.3379 3.6138 2.6958 2.6903 3.1118 3.2937 3.6365 2.1128 3.1684 2.0929 1.8035 2.6659 2.3235 2.2075 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