Gaussian 09 GINC-KIMIK2033 CBGUSER 000239660 EM64L-G09RevD.01 4-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 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,19,20,14,11,10,8,16,15,18,17,9,7,6,5,13,12,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,13.3,17.3,18.3,19.1,20.1/rA:52OOO1O1CCCCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s7;s1s3s5;s2s4s6;s9;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16586.inp" -scrdir="/scratch/" chk=000239660.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239660 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 15 13 16 12 13 6 7 12 23 8 13 24 10 11 25 9 26 27 10 14 28 29 30 31 32 33 34 17 35 36 18 37 38 19 20 39 21 22 40 41 42 43 44 45 46 47 48 49 50 51 52 1.378 1.4613 1.3746 1.4635 1.2083 1.2084 1.5422 1.5556 1.5176 1.1266 1.5384 1.5222 1.1245 1.5034 1.5309 1.1268 1.5047 1.1111 1.1178 1.3397 1.4959 1.0881 1.0952 1.0975 1.0978 1.0997 1.0989 1.0976 1.5392 1.1039 1.1033 1.539 1.1033 1.1039 1.532 1.5301 1.121 1.53 1.5319 1.1212 1.0957 1.0953 1.0966 1.1004 1.0958 1.0942 1.1005 1.0957 1.0944 1.0967 1.0954 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 6 7 7 12 5 5 5 8 8 13 5 5 5 10 10 11 6 6 6 9 9 26 8 8 10 7 7 9 7 7 7 29 29 30 1 1 3 2 2 4 9 9 9 32 32 33 1 1 1 17 17 35 2 2 2 18 18 37 15 15 15 19 19 20 16 16 16 21 21 22 17 17 17 41 41 42 17 17 17 44 44 45 18 18 18 47 47 48 18 18 18 50 50 51 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 16 7 12 23 12 23 23 8 13 24 13 24 24 10 11 25 11 25 25 9 26 27 26 27 27 10 14 14 9 28 28 29 30 31 30 31 31 3 5 5 4 6 6 32 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 20 39 20 39 39 21 22 40 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 118.7866 118.6082 111.2475 109.4489 108.9488 111.5916 107.4061 108.0936 111.5709 112.4796 108.8439 109.4564 108.5399 105.7119 112.8802 111.1636 105.7039 111.1689 107.1367 108.4624 113.4162 109.7206 108.5116 110.7297 107.8532 106.3208 122.7391 114.8312 122.4167 124.1121 114.4065 121.463 111.2244 111.5888 111.7399 107.6726 107.1712 107.205 121.6445 107.6579 130.6521 121.9615 110.4764 127.5201 110.9806 111.4455 112.6887 107.4015 107.073 106.9691 108.4665 101.3142 109.5718 113.1304 113.231 110.4094 108.4383 109.4562 101.0931 113.375 113.3077 110.4004 109.811 111.0309 107.4498 111.0508 108.7181 108.6752 110.9953 109.9209 107.4546 111.0455 108.6574 108.6601 111.8929 111.7954 110.8774 107.8328 106.9639 107.2281 111.3468 111.9764 111.5371 106.5158 107.774 107.4275 111.2939 112.0164 111.5127 106.633 107.7186 107.4064 110.8653 111.7973 111.9179 107.2002 106.9515 107.8562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 16 16 13 13 13 7 7 7 12 12 12 23 23 23 6 6 6 12 12 12 23 23 23 6 6 7 7 23 23 5 5 5 13 13 13 24 24 24 5 5 8 8 24 24 5 5 11 11 25 25 5 5 5 10 10 10 25 25 25 6 6 26 26 27 27 8 8 14 14 8 8 8 10 10 10 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 15 15 15 20 20 20 39 39 39 15 15 15 19 19 19 39 39 39 16 16 16 22 22 22 40 40 40 16 16 16 21 21 21 40 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 12 12 15 15 15 13 13 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 5 17 35 36 4 6 18 37 38 8 13 24 8 13 24 8 13 24 10 11 25 10 11 25 10 11 25 1 3 1 3 1 3 9 26 27 9 26 27 9 26 27 2 4 2 4 2 4 9 28 9 28 9 28 29 30 31 29 30 31 29 30 31 10 14 10 14 10 14 7 28 7 28 32 33 34 32 33 34 19 20 39 19 20 39 19 20 39 21 22 40 21 22 40 21 22 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -3.633 178.5759 -93.1104 147.6034 30.9509 -0.4131 177.3961 -92.081 32.0662 148.5529 -56.3124 67.1382 -176.0611 67.4686 -169.0808 -52.2801 -174.5315 -51.0809 65.7198 41.6586 167.3687 -75.1408 -80.8952 44.8148 162.3053 160.8037 -73.4863 44.0042 140.7895 -36.7316 -95.632 86.8469 22.2569 -155.2643 43.5652 167.9673 -76.2581 -81.5841 42.8181 158.5926 163.4932 -72.1046 43.67 22.3221 -160.0215 146.9441 -35.3994 -96.3323 81.3242 -15.7733 165.773 -141.4805 40.0659 100.1745 -78.2792 164.5227 44.2634 -75.7533 -68.8208 170.92 50.9032 48.7219 -71.5374 168.4459 -17.336 163.944 -141.1896 40.0903 102.8617 -75.8584 3.2814 -178.3695 -178.0946 0.2544 -66.5419 53.1121 173.3832 114.7335 -125.6125 -5.3415 -144.8489 91.9523 -26.7632 -33.2831 -156.4819 84.8026 93.3025 -29.8963 -148.6118 95.6556 -141.1003 -23.021 -26.1207 97.1234 -144.7973 -152.9692 -29.7251 88.3542 -59.2959 61.778 -178.6242 63.8913 -175.0349 -55.437 -176.5924 -55.5185 64.0793 -48.9801 70.1537 -169.4172 -171.4634 -52.3296 68.0995 68.9946 -171.8716 -51.4425 -49.1871 70.0867 -169.5006 -171.7823 -52.5085 67.9042 68.7617 -171.9645 -51.5519 -178.7779 61.6664 -59.4568 -55.5632 -175.119 63.7578 63.8912 -55.6645 -176.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 15920 LenP2D= 48730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.33D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00148 0.00213 0.00293 0.00338 0.00356 0.00362 0.00384 0.00441 0.00569 0.00614 0.00781 0.00809 0.01044 0.01207 0.01296 0.01695 0.02401 0.02867 0.03305 0.03561 0.03690 0.03795 0.04039 0.04076 0.04437 0.04615 0.04630 0.04731 0.04845 0.04886 0.04923 0.05014 0.05365 0.05415 0.05420 0.05430 0.05443 0.05476 0.05487 0.05512 0.05538 0.05573 0.05586 0.05603 0.05640 0.05760 0.05863 0.06114 0.06202 0.06275 0.07118 0.07138 0.07309 0.09577 0.10071 0.11465 0.11814 0.12088 0.13750 0.14025 0.15230 0.15317 0.15553 0.15793 0.15886 0.15944 0.15966 0.15983 0.15993 0.16001 0.16005 0.16006 0.16009 0.16011 0.16023 0.16046 0.16049 0.16118 0.16145 0.16227 0.16440 0.16592 0.16941 0.17490 0.18343 0.18714 0.20826 0.22966 0.22987 0.24016 0.24678 0.24932 0.25463 0.26429 0.26777 0.26956 0.28100 0.28715 0.29026 0.29238 0.29387 0.29454 0.29806 0.29982 0.30292 0.30615 0.30696 0.30899 0.31008 0.31179 0.31452 0.31477 0.31636 0.31763 0.32203 0.32521 0.32787 0.33170 0.33248 0.33316 0.33426 0.33644 0.33726 0.33810 0.33862 0.33929 0.33960 0.34033 0.34054 0.34056 0.34127 0.34142 0.34162 0.34174 0.34210 0.34253 0.34277 0.34367 0.34454 0.34762 0.35046 0.35598 0.37640 0.38129 0.49578 0.51421 0.54846 0.88284 1.00156 RFO step: Lambda=-2.02835740D-08. 1 2 0.00099368 0.00000051 0.00000030 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.64436 2.82461 2.65034 2.82232 2.37046 2.36380 2.94992 2.96403 2.89003 2.08843 2.92669 2.90039 2.09698 2.87772 2.92142 2.10465 2.87306 2.09224 2.09006 2.57068 2.86336 2.07835 2.09073 2.08667 2.08446 2.09389 2.09442 2.08607 2.91177 2.08574 2.08960 2.90990 2.08913 2.08658 2.92711 2.92003 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-0.00045 -0.00050 -0.00050 -0.00055 -0.00054 0.00018 0.00007 0.00017 0.00006 -0.00024 -0.00025 -0.00024 -0.00023 -0.00025 -0.00024 -0.00039 -0.00039 -0.00047 -0.00045 -0.00045 -0.00053 -0.00055 -0.00055 -0.00063 0.00030 0.00035 0.00038 0.00031 0.00036 0.00039 0.00035 0.00040 0.00043 -0.00011 -0.00010 -0.00009 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00075 -0.00073 -0.00069 -0.00072 -0.00069 -0.00066 -0.00069 -0.00066 -0.00062 0.00001 0.00003 0.00011 -0.00005 -0.00004 0.00004 -0.00003 -0.00002 0.00006 0.00014 0.00016 0.00018 0.00013 0.00015 0.00018 0.00009 0.00011 0.00014 2.64441 2.82451 2.65042 2.82219 2.37044 2.36375 2.94985 2.96405 2.88997 2.08843 2.92666 2.90035 2.09701 2.87771 2.92143 2.10465 2.87308 2.09222 2.09007 2.57069 2.86335 2.07835 2.09074 2.08667 2.08448 2.09389 2.09442 2.08607 2.91174 2.08576 2.08961 2.90988 2.08913 2.08659 2.92710 2.92001 2.09613 2.91899 2.92602 2.09581 2.09182 2.09056 2.08776 2.08682 2.08999 2.08924 2.08725 2.09048 2.08876 2.08769 2.09060 2.09179 2.05676 2.06093 1.90588 1.91413 1.90427 2.01384 1.87021 1.85212 1.96793 1.94129 1.87874 1.94115 1.89020 1.83798 1.93748 2.00859 1.81693 1.94950 1.88848 1.85211 1.99543 1.89804 1.89535 1.90159 1.89686 1.87286 2.12984 2.01678 2.13647 2.17091 2.02770 2.08436 1.91028 1.94473 1.95147 1.89176 1.88575 1.87789 2.14063 1.92990 2.21063 2.14860 1.93054 2.20324 1.93583 1.93684 1.95215 1.86132 1.88766 1.88670 1.94080 1.81753 1.89823 1.93680 1.94034 1.92625 1.92439 1.89673 1.83118 1.94487 1.93949 1.92350 1.89710 1.95560 1.87623 1.94048 1.89315 1.89924 1.94852 1.89948 1.87813 1.94599 1.89641 1.89331 1.93616 1.95027 1.92786 1.88595 1.87798 1.88312 1.95191 1.93267 1.92904 1.87594 1.88293 1.88903 1.94322 1.93410 1.93127 1.88336 1.88218 1.88764 1.92770 1.94978 1.93786 1.88227 1.87857 1.88510 -0.01807 -3.09551 -1.84264 2.35359 0.29965 -0.01237 3.08827 -1.95946 0.17692 2.23406 -1.01529 1.17912 -3.09899 1.20724 -2.88154 -0.87646 -3.05416 -0.85975 1.14533 0.86771 3.10350 -1.16035 -1.29721 0.93858 2.95792 2.92806 -1.11933 0.90000 2.84362 -0.23064 -1.27898 1.92995 0.78902 -2.28523 0.64167 2.77094 -1.47952 -1.55281 0.57646 2.60918 2.71871 -1.43520 0.59752 0.79257 -2.39155 3.00178 -0.18234 -1.23766 1.86140 -0.40008 2.76406 -2.66744 0.49670 1.58337 -1.53567 2.97347 0.88139 -1.22087 -1.07996 3.11116 1.00889 0.97439 -1.11768 3.06324 -0.13353 3.02269 -2.26086 0.89536 1.98682 -1.14014 0.01639 3.13475 -3.14084 -0.02248 -1.07229 0.99336 3.10187 2.08399 -2.13354 -0.02504 -2.94390 1.18781 -0.89807 -0.92949 -3.08096 1.11634 1.22145 -0.93003 -3.01591 1.13453 -2.99326 -0.94493 -0.97327 1.18213 -3.05273 -3.12582 -0.97042 1.07790 -1.08043 1.02537 3.12189 1.08009 -3.09731 -1.00078 -3.11544 -1.00964 1.08688 -1.02357 1.06822 -3.12176 3.13278 -1.05861 1.03460 1.04876 3.14055 -1.04943 -1.03680 1.05955 -3.12978 3.11756 -1.06927 1.02458 1.03178 3.12814 -1.06120 3.11592 1.02090 -1.08466 -1.01036 -3.10538 1.07225 1.07726 -1.01776 -3.12332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004569 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.289703e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 15 13 16 12 13 6 7 12 23 8 13 24 10 11 25 9 26 27 10 14 28 29 30 31 32 33 34 17 35 36 18 37 38 19 20 39 21 22 40 41 42 43 44 45 46 47 48 49 50 51 52 1.3993 1.4947 1.4025 1.4935 1.2544 1.2509 1.561 1.5685 1.5293 1.1051 1.5487 1.5348 1.1097 1.5228 1.5459 1.1137 1.5204 1.1072 1.106 1.3603 1.5152 1.0998 1.1064 1.1042 1.1031 1.108 1.1083 1.1039 1.5408 1.1037 1.1058 1.5399 1.1055 1.1042 1.549 1.5452 1.1092 1.5447 1.5484 1.1091 1.1069 1.1063 1.1048 1.1043 1.106 1.1056 1.1045 1.1062 1.1053 1.1048 1.1063 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 6 6 6 7 7 12 5 5 5 8 8 13 5 5 5 10 10 11 6 6 6 9 9 26 8 8 10 7 7 9 7 7 7 29 29 30 1 1 3 2 2 4 9 9 9 32 32 33 1 1 1 17 17 35 2 2 2 18 18 37 15 15 15 19 19 20 16 16 16 21 21 22 17 17 17 41 41 42 17 17 17 44 44 45 18 18 18 47 47 48 18 18 18 50 50 51 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 16 7 12 23 12 23 23 8 13 24 13 24 24 10 11 25 11 25 25 9 26 27 26 27 27 10 14 14 9 28 28 29 30 31 30 31 31 3 5 5 4 6 6 32 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 20 39 20 39 39 21 22 40 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.8462 118.0837 109.1991 109.6701 109.1076 115.3823 107.1595 106.1174 112.7549 111.2162 107.6414 111.2222 108.3076 105.3123 111.0081 115.0806 104.1037 111.7012 108.2018 106.1184 114.3336 108.7481 108.5971 108.948 108.6825 107.3068 122.0322 115.5528 122.4095 124.3823 116.1797 119.4258 109.4526 111.4233 111.8105 108.3898 108.0466 107.5946 122.65 110.5758 126.6586 123.1069 110.6091 126.2376 110.9163 110.972 111.8495 106.6464 108.154 108.0996 111.1938 104.1394 108.7581 110.9764 111.1704 110.3686 110.2631 108.6724 104.9153 111.4342 111.1229 110.2097 108.7012 112.0384 107.5016 111.1833 108.4699 108.8184 111.6454 108.8285 107.6083 111.4953 108.659 108.4791 110.9337 111.7408 110.4582 108.0573 107.6008 107.8948 111.8311 110.7332 110.5316 107.4853 107.8865 108.2293 111.3427 110.8136 110.6517 107.9068 107.8439 108.1524 110.4479 111.7139 111.0294 107.8475 107.6339 108.0107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 16 16 13 13 13 7 7 7 12 12 12 23 23 23 6 6 6 12 12 12 23 23 23 6 6 7 7 23 23 5 5 5 13 13 13 24 24 24 5 5 8 8 24 24 5 5 11 11 25 25 5 5 5 10 10 10 25 25 25 6 6 26 26 27 27 8 8 14 14 8 8 8 10 10 10 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 15 15 15 20 20 20 39 39 39 15 15 15 19 19 19 39 39 39 16 16 16 22 22 22 40 40 40 16 16 16 21 21 21 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 12 12 15 15 15 13 13 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 5 17 35 36 4 6 18 37 38 8 13 24 8 13 24 8 13 24 10 11 25 10 11 25 10 11 25 1 3 1 3 1 3 9 26 27 9 26 27 9 26 27 2 4 2 4 2 4 9 28 9 28 9 28 29 30 31 29 30 31 29 30 31 10 14 10 14 10 14 7 28 7 28 32 33 34 32 33 34 19 20 39 19 20 39 19 20 39 21 22 40 21 22 40 21 22 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -1.0264 -177.3558 -105.6517 134.769 17.0833 -0.7165 176.9439 -112.2461 10.1619 128.0265 -58.1641 67.5614 -177.559 69.1731 -165.1014 -50.2218 -174.9885 -49.263 65.6166 49.7259 177.8278 -66.4733 -74.3109 53.791 169.4899 167.7791 -64.119 51.58 162.9263 -13.2209 -73.284 110.5688 45.2067 -130.9404 36.7403 158.7343 -84.7993 -88.982 33.012 149.4784 155.7485 -82.2575 34.2089 45.4569 -136.973 172.0296 -10.4002 -70.8607 106.7094 -22.9314 158.3542 -152.8385 28.4472 90.7126 -88.0017 170.3654 50.4983 -69.9506 -61.8805 178.2524 57.8035 55.8269 -64.0402 175.5109 -7.6246 173.2133 -129.5091 51.3288 113.868 -65.294 0.9287 179.604 -179.9668 -1.2914 -61.4242 56.9301 177.7376 119.4172 -122.2284 -1.421 -168.6504 68.079 -51.4284 -53.2299 -176.5005 63.9922 70.0152 -53.2554 -172.7628 64.9864 -171.521 -54.1623 -55.782 67.7106 -174.9307 -179.1164 -55.6238 61.7349 -61.8978 58.755 178.8763 61.8842 -177.4631 -57.3417 -178.5005 -57.8477 62.2736 -58.6033 61.2464 -178.8241 179.5363 -60.614 59.3155 60.1286 179.9783 -60.0922 -59.4054 60.7065 -179.3293 178.6257 -61.2624 58.7017 59.1184 179.2302 -60.8056 178.5211 58.4842 -62.1568 -57.8968 -177.9337 61.4253 61.7172 -58.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.0174 2.3843 1.6229 2.8843 -129.0441 -131.8346 -133.7522 -1.6038 -1.8830 -3.6955 2.4996 -0.2910 -2.2086 -1.6038 -1.8830 -3.6955 13.4249 -97.7403 46.1477 21.0762 17.0607 39.1084 8.8376 -28.8460 9.8456 4.1201 -8286.5504 -2824.0040 -1042.7848 -206.2960 -447.9913 -198.8197 -132.0278 -393.1835 -138.5914 -1878.6087 -1605.4182 -643.8840 -98.0539 -140.0679 -82.3871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,19,20,14,11,10,8,16,15,18,17,9,7,6,5,13,12,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,13.3,17.3,18.3,19.1,20.1/rA:52OOO1O1CCCCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s7;s1s3s5;s2s4s6;s9;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4203146 0.1380261 0.1189663 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= 267 267 268 269 269 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 15749 LenP2D= 48014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.46D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 266 267 269 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1002.89711481641 -1002.92772419329 -0.030609376877 -1003.26682493813 -0.339100744848 -1002.04984014455 1.216984793579 -1003.36482176663 -1.314981622078 -1003.48606466925 -0.121242902615 -1003.48866673235 -0.002602063103 -1003.48877150516 -0.000104772810 -1003.48878689627 -0.000015391106 -1003.48879402972 -0.000007133451 -1003.48893332953 -0.000139299814 -1003.48893373953 -0.000000409998 -1003.48893361928 0.000000120253 -1003.48893402777 -0.000000408490 -1003.48893405185 -0.000000024082 -1003.48893405344 -0.000000001593 -1003.48893405350 -0.000000000058 -1003.48893405356 -0.000000000063 -1003.48893405 18 9.995670803934e+02 -6.272793164894e+03 2.303671974085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.82677025e-03 9.38046781e-01 6.38507757e-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 50 51 52 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012222824 0.011714581 0.007074643 0.011761060 0.008135372 0.008155955 0.034961028 -0.044399212 -0.042238485 -0.039033108 -0.047847586 -0.028732914 -0.009211740 0.008682985 -0.000474399 0.000731509 -0.000676064 -0.010236309 -0.010825275 0.005386380 0.004881347 0.005588506 -0.000502784 -0.015512768 -0.002013117 -0.010266111 -0.011074960 -0.000025900 0.009603974 0.010293297 0.001865590 0.003831626 0.006465560 -0.038531705 0.034725540 0.032424225 0.038121614 0.033236376 0.017334923 0.002288015 -0.008296743 0.002434853 0.000119845 0.008733563 0.002587616 0.000809760 0.005709379 0.006705398 0.000947594 0.004345728 0.002555343 -0.000731145 0.003546644 0.001682083 0.002833961 0.001420133 0.004551694 -0.003127269 -0.009790550 0.000571843 0.002890725 -0.004569593 -0.009567469 -0.001733899 0.005615175 -0.001055836 0.009962390 -0.012333857 -0.003215110 -0.001297458 -0.004444785 0.006478988 0.009105222 0.001748856 -0.002833870 0.000635925 0.001419149 0.002985006 -0.005546670 -0.000903690 0.002988438 0.001422796 -0.006916930 0.004391977 -0.001427815 -0.003817963 0.005977881 -0.001315804 0.004420251 0.000583285 0.004253281 -0.002164151 -0.002291456 -0.004325869 -0.002037315 -0.003206523 0.002621375 -0.001092275 -0.005523004 0.001482249 -0.000809404 0.004748760 0.006488134 0.000980041 0.000017966 0.002881912 -0.000464692 -0.000434125 -0.002631237 0.000042814 -0.000679245 -0.006634287 0.001627339 0.000029511 0.003285111 0.002521078 -0.007706158 -0.004440468 -0.004761526 0.005133528 0.002929021 0.000319389 -0.006854976 -0.003520288 0.006151738 0.001303402 0.003872085 -0.001962754 0.004285256 -0.000468965 -0.001554508 0.000375157 0.004162389 0.002613176 -0.005600048 0.004142345 -0.001268219 0.006613450 0.000461262 -0.000324590 -0.001003830 -0.005418233 -0.002777879 0.004535094 -0.002732861 0.005978813 -0.004245410 -0.002757745 0.003549683 -0.003927040 0.003691096 0.003179773 0.005286297 -0.004342120 -0.005256373 0.002961156 0.047847586 0.011356173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.51248907280 -1003.51250141414 -0.000012341342 -1003.51250134368 0.000000070463 -1003.51250146327 -0.000000119592 -1003.51250147417 -0.000000010906 -1003.51250147930 -0.000000005123 -1003.51250147959 -0.000000000291 -1003.51250147957 0.000000000015 -1003.51250148 8 9.984188834598e+02 -6.203610129476e+03 2.269844691893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801852 -18.798869 -18.758585 -18.755712 -10.025416 -10.023350 -9.949082 -9.946992 -9.922120 -9.920048 -9.911523 -9.910633 -9.909706 -9.897982 -9.890708 -9.889381 -9.886029 -9.882337 -9.880889 -9.879154 -9.879027 -9.878107 -1.002686 -1.000303 -0.927242 -0.923966 -0.772358 -0.735478 -0.733203 -0.704586 -0.697844 -0.651842 -0.637147 -0.617963 -0.616308 -0.612946 -0.605803 -0.573923 -0.536927 -0.518257 -0.511897 -0.498411 -0.494347 -0.471789 -0.439975 -0.435119 -0.425753 -0.419419 -0.410913 -0.407598 -0.404989 -0.399224 -0.394473 -0.389090 -0.387019 -0.379207 -0.368011 -0.362749 -0.356196 -0.351941 -0.345635 -0.343178 -0.339580 -0.335979 -0.333433 -0.330231 -0.324001 -0.320089 -0.314138 -0.309185 -0.307690 -0.303753 -0.300895 -0.296148 -0.294942 -0.291508 -0.283385 -0.279145 -0.276919 -0.263122 -0.250235 -0.245960 -0.227104 -0.221915 -0.193217 -0.045718 -0.044404 -0.002125 0.047398 0.053741 0.077305 0.079836 0.094034 0.099597 0.105602 0.107475 0.111535 0.113913 0.116458 0.120499 0.121556 0.130196 0.134062 0.137258 0.138529 0.143118 0.148556 0.149624 0.152128 0.154472 0.158377 0.165090 0.166599 0.169249 0.170591 0.175529 0.180295 0.182140 0.187094 0.188582 0.189736 0.193253 0.194533 0.196904 0.200432 0.203171 0.210398 0.213483 0.217902 0.222545 0.231346 0.232666 0.235797 0.240372 0.244820 0.249737 0.255248 0.257960 0.268630 0.271111 0.275998 0.278625 0.280574 0.286634 0.295240 0.301739 0.307236 0.312706 0.319978 0.326386 0.333704 0.336132 0.342316 0.344468 0.353634 0.358088 0.363644 0.365637 0.372018 0.380519 0.385078 0.388356 0.399669 0.402159 0.414292 0.427100 0.430035 0.430925 0.435456 0.445221 0.445878 0.455636 0.463033 0.467352 0.469185 0.476774 0.478869 0.502796 0.505249 0.508590 0.512388 0.530020 0.535189 0.541108 0.548283 0.559942 0.584250 0.600383 0.605071 0.614182 0.622149 0.661442 0.675891 0.704330 0.741779 0.764114 0.789329 0.800594 0.811005 0.825653 0.834527 0.854274 0.868246 0.877697 0.883524 0.887517 0.894677 0.900783 0.915887 0.934856 0.949944 0.953310 0.964481 0.974510 0.980121 0.992792 0.999309 1.009748 1.023034 1.039859 1.041640 1.049175 1.057388 1.059723 1.072092 1.075385 1.080175 1.094400 1.107623 1.113094 1.123176 1.125840 1.135188 1.143639 1.148687 1.152429 1.155049 1.179002 1.191489 1.212097 1.224285 1.230338 1.243228 1.246559 1.274912 1.297421 1.320196 1.347494 1.353981 1.371440 1.408456 1.421103 1.488910 1.568751 1.714356 1.733349 1.765306 1.789642 22.374758 22.461046 22.475840 22.480270 22.498439 22.590711 22.595945 22.600443 22.625911 22.636904 22.639976 22.649198 22.657275 22.659544 22.689430 22.694297 22.713504 22.770542 41.531790 41.534707 41.556134 41.578407 29.115589 29.115354 29.116657 29.116563 15.956398 15.956489 15.958305 15.958335 15.956582 15.956149 15.959518 15.958484 15.959522 15.956728 15.957242 15.957170 15.955981 15.957044 15.954966 15.956873 15.956073 15.956442 2.483163 2.485303 2.810595 2.808372 1.396634 1.423235 1.417676 1.478370 1.459128 1.602766 1.571976 1.344982 1.363641 1.479593 1.433417 1.553271 1.491237 1.530300 1.434410 1.498765 1.519890 1.346109 1.127448 1.359740 1.285712 1.278928 1.537951 1.381518 1.803625 1.233166 1.246695 1.148502 1.195684 1.372425 1.240405 1.465022 1.242860 1.441210 1.106819 1.153453 1.137273 1.066956 1.150554 1.259173 1.260151 1.279475 1.337042 1.496985 1.481924 1.367280 1.486604 1.400181 1.303050 1.374511 1.473362 1.655944 1.484370 1.479118 2.223227 2.239638 2.441461 2.376626 1.188079 2.274919 2.249550 1.393007 2.056009 2.101586 1.172662 1.167951 1.184543 1.261804 1.066898 1.069438 1.069229 1.201559 1.149696 1.075745 1.123613 1.504458 1.358386 1.243743 1.256092 1.350992 1.159336 1.321250 1.044216 1.109878 1.414850 1.409497 1.121952 1.350916 1.274152 1.228424 1.174298 1.379053 1.263335 1.176054 1.186997 0.990783 1.214492 1.167088 1.375263 1.429827 1.441935 1.297481 1.401680 1.559687 1.745211 1.409444 1.445809 1.648091 1.419205 1.679076 1.431274 1.391716 1.570791 1.595840 1.670848 1.666775 1.532933 1.495643 1.589869 1.572200 1.661528 1.489439 1.356501 1.689990 1.429935 1.387901 1.598313 1.517783 1.906866 1.619302 1.712668 2.056229 2.039875 1.815825 1.836329 1.843130 1.956048 2.002286 1.941292 2.055752 2.063088 2.018510 2.198039 1.950642 2.132634 2.143169 2.342466 2.259499 2.197760 2.205779 1.906291 2.159035 2.500767 2.046279 2.545564 2.235638 2.657532 2.072881 1.864624 2.190787 1.807291 2.019946 2.180042 2.108337 2.079877 1.990105 2.614811 2.156754 2.334202 2.488694 2.541621 2.556559 2.576993 2.757348 2.707772 2.647156 2.895957 2.892385 2.797981 2.792332 2.827466 2.857757 2.807575 2.852313 3.032423 2.985323 3.015479 2.999535 2.973374 2.821070 2.860392 2.940051 2.998456 2.816797 2.945845 2.816400 2.633400 2.638177 2.759469 2.831450 2.787896 2.743505 2.720931 2.673393 2.767437 2.705908 2.717870 2.671431 2.661920 2.783862 2.686256 2.735978 2.885048 2.751590 2.804399 2.657066 2.605264 2.735377 2.775291 2.711474 2.806964 2.864973 2.936186 3.221224 3.009188 2.997045 3.169306 3.111136 5.178087 5.070793 5.241981 5.435241 57.411464 57.402080 57.408803 57.411235 57.406791 57.402874 57.398375 57.405377 57.398422 57.393213 57.398272 57.402845 57.373284 57.373709 57.399094 57.386826 57.384630 57.393168 105.847037 105.847578 105.840720 105.838720 9.984188834598D+02 PT19995.100S Sun Feb 4 14:29:23 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13235 0.85928 0.94695 0.89485 1.10234 1.10243 1.23763 0.28376 0.24932 0.44126 1.13233 0.85932 0.94519 0.88956 1.09315 1.18365 1.17151 0.27811 0.36267 0.34481 1.13242 0.85922 0.97012 0.83584 1.18551 1.19207 1.04460 0.31914 0.35528 0.30651 1.13243 0.85922 0.97082 0.83753 1.19609 1.10929 1.11342 0.30007 0.32021 0.36673 1.17426 0.81394 0.71709 0.66276 0.85070 0.92581 0.86799 0.02565 0.18725 0.00519 1.17427 0.81398 0.71765 0.65192 0.84133 0.89917 0.90260 0.07232 0.07438 0.14139 1.17429 0.81403 0.72319 0.58679 0.90617 0.87009 0.85517 0.13599 -0.02205 0.04877 1.17421 0.81414 0.71731 0.69925 0.93575 0.85544 0.90166 0.22457 0.08348 0.16821 1.17440 0.81402 0.75513 0.35186 0.76915 0.89805 0.91246 0.16177 -0.16011 -0.14497 1.17435 0.81399 0.74211 0.54744 0.80153 0.88983 0.93347 0.26448 0.15496 0.12174 1.17421 0.81424 0.72355 0.71851 0.89641 0.92684 0.90286 0.17746 0.23140 0.19671 1.17456 0.81369 0.80220 0.27972 0.90608 0.78919 0.77590 0.07785 0.06938 0.13493 1.17456 0.81378 0.80446 0.23358 0.93628 0.77470 0.75980 0.07173 0.10719 0.12246 1.17417 0.81428 0.72509 0.73644 0.92520 0.88638 0.93426 0.23660 0.15239 0.26378 1.17442 0.81407 0.74928 0.63755 0.72429 0.92464 0.94053 0.05354 0.17148 0.13861 1.17443 0.81407 0.75030 0.63645 0.70309 0.96273 0.91977 0.05685 0.14450 0.15312 1.17432 0.81416 0.72871 0.52800 0.87741 0.86596 0.87686 0.04495 -0.00456 0.11167 1.17433 0.81419 0.72914 0.52389 0.89224 0.86524 0.86163 0.08094 0.04892 0.02593 1.17423 0.81429 0.72543 0.69218 0.90104 0.89648 0.92334 0.19069 0.17977 0.23448 1.17422 0.81430 0.72515 0.69377 0.91778 0.88635 0.92135 0.21490 0.15904 0.22261 1.17422 0.81430 0.72512 0.69354 0.91406 0.91817 0.89331 0.20887 0.20583 0.18014 1.17423 0.81430 0.72603 0.68965 0.90333 0.90717 0.91015 0.19457 0.20620 0.20542 0.50029 0.21675 0.50395 0.24233 0.50645 0.24967 0.50713 0.25505 0.50178 0.22691 0.52100 0.25299 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1.07538 1.08017 1.09440 1.10762 1.11309 1.12318 1.12584 1.13519 1.14364 1.14869 1.15243 1.15505 1.17900 1.19149 1.21210 1.22429 1.23034 1.24323 1.24656 1.27491 1.29742 1.32020 1.34749 1.35398 1.37144 1.40846 1.42110 1.48891 1.56875 1.71436 1.73335 1.76531 1.78964 22.37476 22.46105 22.47584 22.48027 22.49844 22.59071 22.59594 22.60044 22.62591 22.63690 22.63998 22.64920 22.65727 22.65954 22.68943 22.69430 22.71350 22.77054 41.53179 41.53471 41.55613 41.57841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80185 -18.79887 -18.75858 -18.75571 -10.02542 -10.02335 -9.94908 -9.94699 -9.92212 -9.92005 -9.91152 -9.91063 -9.90971 -9.89798 -9.89071 -9.88938 -9.88603 -9.88234 -9.88089 -9.87915 -9.87903 -9.87811 -1.00269 -1.00030 -0.92724 -0.92397 -0.77236 -0.73548 -0.73320 -0.70459 -0.69784 -0.65184 -0.63715 -0.61796 -0.61631 -0.61295 -0.60580 -0.57392 -0.53693 -0.51826 -0.51190 -0.49841 -0.49435 -0.47179 -0.43998 -0.43512 -0.42575 -0.41942 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13240 0.85926 0.94813 0.91225 1.07787 1.13346 1.20351 0.28047 0.32303 0.40028 1.13239 0.85929 0.94632 0.90937 1.07117 1.13276 1.21392 0.28009 0.31618 0.42094 1.13251 0.85916 0.97314 0.86048 1.20720 1.13011 1.04487 0.38550 0.39106 0.25770 1.13253 0.85914 0.97579 0.85422 1.20678 1.11489 1.05724 0.34473 0.29629 0.38547 1.17429 0.81395 0.71852 0.66724 0.85010 0.91463 0.86846 0.07202 0.16305 0.00819 1.17430 0.81397 0.71896 0.65224 0.83053 0.90260 0.89842 0.05875 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0.72409 0.69689 0.88108 0.90365 0.91702 0.16724 0.19820 0.22026 1.17425 0.81432 0.72454 0.69982 0.92145 0.86447 0.92036 0.22021 0.13323 0.21537 1.17425 0.81434 0.72516 0.69415 0.92304 0.91336 0.86909 0.23095 0.19663 0.14501 1.17426 0.81434 0.72424 0.69560 0.87069 0.91943 0.91230 0.14634 0.22812 0.21180 0.50796 0.20932 0.50772 0.22602 0.51353 0.26007 0.50692 0.25729 0.50754 0.23096 0.51559 0.26782 0.51116 0.28231 0.51044 0.26798 0.51181 0.26165 0.50736 0.26602 0.50773 0.27014 0.51109 0.26439 0.51574 0.26952 0.50769 0.26363 0.50736 0.26008 0.51581 0.27021 0.51472 0.27443 0.51489 0.27277 0.50932 0.27868 0.51110 0.27607 0.51015 0.26876 0.51231 0.25230 0.50900 0.27621 0.51105 0.28000 0.51167 0.26295 0.50895 0.27675 0.51094 0.27659 0.51016 0.26832 0.51103 0.27582 0.50924 0.27800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270649 -0.282430 -0.241748 -0.227077 -0.250465 -0.242084 -0.066721 -0.545559 0.433239 -0.432059 -0.730318 0.208263 0.186039 -0.827972 -0.294854 -0.286331 -0.048281 -0.047832 -0.697029 -0.688021 -0.685980 -0.697119 0.282723 0.266268 0.226399 0.235792 0.261505 0.216587 0.206530 0.221587 0.226538 0.226628 0.222132 0.224521 0.214740 0.228683 0.232563 0.213986 0.210847 0.212343 0.211994 0.212826 0.221097 0.235387 0.214789 0.208954 0.225378 0.214297 0.212471 0.221524 0.213142 0.212757 0.00000 8.68716369e-02 1.03321435e+00 5.45638478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2208 2.6262 1.3869 2.9781 -120.9661 -131.7291 -134.9946 -4.8844 1.3195 -0.8079 8.2638 -2.4992 -5.7647 -4.8844 1.3195 -0.8079 17.3575 -98.7493 28.0940 28.9327 27.5887 22.5178 -1.4785 -38.8858 2.2133 1.2103 -8804.1987 -2605.8461 -1090.7449 -119.8217 -334.4185 -57.2141 -27.8015 -357.6209 -33.6612 -1931.7255 -1718.2028 -614.6150 -32.7311 -117.1706 -41.9080 0 -1003.5125015 9.557E-9 1.137E-5 6.1439632,-1.8580666,-4.2858966,-3.6314485,0.9809832,-0.6006724 C01 [X(C18H30O4)] 0.0868716 1.0332144 0.5456385 @ 0.000009648 0.000028865 -0.000005874 -0.000028736 0.000021799 0.000005274 -0.000005607 0.000001962 0.000012538 0.000022144 0.000027431 0.000002303 0.000002069 0.000007506 -0.000041048 0.000008051 0.000022254 0.000041677 -0.000001424 -0.000014257 0.000017895 -0.000011439 -0.000014947 -0.000005567 0.000007703 -0.000004103 0.000010386 0.000001681 0.000015805 -0.000002814 -0.000004840 0.000004924 -0.000003789 0.000001070 -0.000026564 -0.000009721 -0.000017991 -0.000048712 -0.000020239 -0.000001821 0.000002946 0.000003605 -0.000000061 -0.000017745 0.000022032 0.000026706 -0.000008082 -0.000001376 -0.000014118 -0.000023346 -0.000009943 0.000015364 -0.000005188 -0.000016533 -0.000005775 0.000005595 0.000000434 0.000013869 0.000024409 -0.000000850 -0.000019834 -0.000021898 0.000019222 -0.000000431 -0.000003087 0.000000274 -0.000002085 -0.000004960 0.000002122 0.000001273 -0.000006439 -0.000008317 -0.000000986 0.000000428 -0.000003474 0.000006264 0.000006290 0.000000055 0.000006437 0.000003383 -0.000001269 0.000001572 0.000000610 0.000002960 -0.000000196 -0.000001214 0.000003985 -0.000002139 0.000001210 0.000002815 0.000002081 -0.000000183 0.000001015 0.000001387 0.000000429 -0.000000576 0.000005183 -0.000000979 0.000001296 0.000003359 -0.000000016 0.000002390 0.000002348 0.000006224 0.000006307 -0.000001525 0.000010538 -0.000007458 -0.000002558 0.000001082 -0.000008979 -0.000004970 -0.000004798 0.000001630 -0.000003157 0.000007057 0.000005480 -0.000006159 -0.000004965 -0.000006863 0.000000591 0.000002893 0.000000258 -0.000002643 0.000005211 0.000001526 -0.000000546 0.000002972 0.000002400 -0.000003666 -0.000010472 0.000004463 -0.000008594 0.000001447 -0.000000471 -0.000001850 0.000007108 0.000009273 0.000015059 0.000004790 -0.000005974 0.000003676 0.000004104 -0.000004559 0.000005672 -0.000000899 -0.000011610 -0.000004638 -0.000001457 -0.000003343 -0.000003826 0.000000644 -0.000001072 -0.000001593 -0.000005607 -0.000001897 280.19019999999983 AuxInfo=1/0/N:21,22,19,20,14,11,10,8,16,15,18,17,9,7,6,5,13,12,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,13.3,17.3,18.3,19.1,20.1/rA:52OOO1O1CCCCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s7;s1s3s5;s2s4s6;s9;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000239660 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,19,20,14,11,10,8,16,15,18,17,9,7,6,5,13,12,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,13.3,17.3,18.3,19.1,20.1/rA:52OOO1O1CCCCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s7;s1s3s5;s2s4s6;s9;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14020.inp" -scrdir="/scratch/" chk=000239660-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239660 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000057 0.093610 0.023982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.799438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.8340369200 280 648 280 85 85 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 52 52 52 1.00e+00 60 F C18H30O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,19,20,14,11,10,8,16,15,18,17,9,7,6,5,13,12,4,3,2,1/E:(1,2)(3,4)/CRV:7.3,13.3,17.3,18.3,19.1,20.1/rA:52OOO1O1CCCCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s7s9;s7;s1s3s5;s2s4s6;s9;s1;s2;s15;s16;s17;s17;s18;s18;s5;s6;s7;s8;s8;s10;s11;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4203146 0.1380261 0.1189663 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= 18528 NPrTT= 92358 LenC2= 15749 LenP2D= 48014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.46D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 266 267 270 270 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1002.93098297981 -1002.86896776017 0.062015219638 -1003.22403860024 -0.355070840073 -1002.29959424587 0.924444354374 -1003.44482127760 -1.145227031736 -1003.50781399228 -0.062992714672 -1003.51212924963 -0.004315257358 -1003.51233461956 -0.000205369925 -1003.51236028315 -0.000025663590 -1003.51236993079 -0.000009647643 -1003.51240240454 -0.000032473746 -1003.51240255995 -0.000000155410 -1003.51240272878 -0.000000168827 -1003.51240294134 -0.000000212563 -1003.51240296339 -0.000000022048 -1003.51240296526 -0.000000001871 -1003.51240296542 -0.000000000163 -1003.51240296544 -0.000000000022 -1003.51240296545 -0.000000000007 -1003.51240297 19 9.984194729129e+02 -6.203611098440e+03 2.269845185642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946484. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 2.22D+02 5.99D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 8.89D+01 2.36D+00. 156 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.30D-01 2.59D-02. 156 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.82D-05 3.91D-04. 70 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.11D-09 2.37D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.13D-13 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 697 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.285 2.483 202.990 -0.707 -13.038 181.113 313.113 18.132 344.000 -0.724 -46.877 341.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5819.600S Sun Feb 4 14:53:53 2018 -18.80185 -18.79886 -18.75858 -18.75570 -10.02542 -10.02334 -9.94908 -9.94700 -9.92212 -9.92005 -9.91152 -9.91062 -9.90971 -9.89794 -9.89070 -9.88938 -9.88602 -9.88234 -9.88085 -9.87916 -9.87902 -9.87810 -1.00268 -1.00030 -0.92724 -0.92396 -0.77235 -0.73548 -0.73320 -0.70458 -0.69784 -0.65184 -0.63714 -0.61796 -0.61631 -0.61295 -0.60579 -0.57392 -0.53692 -0.51826 -0.51190 -0.49841 -0.49435 -0.47178 -0.43997 -0.43512 -0.42575 -0.41942 -0.41091 -0.40759 -0.40499 -0.39922 -0.39447 -0.38909 -0.38701 -0.37920 -0.36801 -0.36275 -0.35619 -0.35194 -0.34563 -0.34318 -0.33958 -0.33598 -0.33343 -0.33023 -0.32400 -0.32008 -0.31414 -0.30918 -0.30769 -0.30375 -0.30089 -0.29615 -0.29495 -0.29151 -0.28338 -0.27915 -0.27691 -0.26312 -0.25023 -0.24596 -0.22710 -0.22191 -0.19319 -0.04572 -0.04441 -0.00209 0.04740 0.05374 0.07731 0.07984 0.09404 0.09959 0.10561 0.10747 0.11154 0.11391 0.11646 0.12049 0.12155 0.13020 0.13407 0.13726 0.13853 0.14312 0.14856 0.14963 0.15214 0.15447 0.15838 0.16510 0.16661 0.16926 0.17060 0.17553 0.18030 0.18217 0.18711 0.18858 0.18973 0.19325 0.19454 0.19691 0.20043 0.20317 0.21040 0.21347 0.21791 0.22255 0.23135 0.23269 0.23580 0.24038 0.24481 0.24974 0.25526 0.25798 0.26864 0.27112 0.27600 0.27863 0.28058 0.28665 0.29525 0.30175 0.30724 0.31273 0.31998 0.32639 0.33370 0.33614 0.34233 0.34445 0.35365 0.35809 0.36371 0.36564 0.37202 0.38052 0.38509 0.38836 0.39967 0.40224 0.41429 0.42711 0.43004 0.43097 0.43545 0.44520 0.44593 0.45566 0.46304 0.46735 0.46922 0.47681 0.47886 0.50282 0.50528 0.50860 0.51243 0.53002 0.53520 0.54118 0.54830 0.55995 0.58425 0.60039 0.60508 0.61415 0.62216 0.66147 0.67592 0.70438 0.74179 0.76412 0.78934 0.80058 0.81101 0.82567 0.83454 0.85431 0.86824 0.87769 0.88352 0.88752 0.89468 0.90078 0.91589 0.93484 0.94995 0.95332 0.96448 0.97452 0.98013 0.99280 0.99930 1.00975 1.02304 1.03987 1.04164 1.04918 1.05739 1.05972 1.07209 1.07539 1.08018 1.09442 1.10764 1.11310 1.12317 1.12584 1.13519 1.14364 1.14868 1.15244 1.15505 1.17902 1.19149 1.21209 1.22430 1.23033 1.24322 1.24655 1.27490 1.29743 1.32022 1.34751 1.35397 1.37143 1.40845 1.42111 1.48890 1.56875 1.71435 1.73333 1.76529 1.78965 22.37477 22.46106 22.47584 22.48027 22.49844 22.59071 22.59594 22.60045 22.62591 22.63692 22.63998 22.64920 22.65728 22.65954 22.68944 22.69431 22.71351 22.77058 41.53179 41.53472 41.55614 41.57842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270649 -0.282400 -0.241780 -0.227037 -0.251306 -0.242073 -0.066160 -0.545386 0.433420 -0.432212 -0.730356 0.208534 0.185984 -0.827984 -0.294892 -0.286341 -0.048176 -0.047769 -0.697019 -0.687997 -0.686037 -0.697081 0.282854 0.266296 0.226366 0.235727 0.261393 0.216565 0.206516 0.221581 0.226498 0.226635 0.222118 0.224517 0.214753 0.228675 0.232565 0.214012 0.210813 0.212314 0.211992 0.212820 0.221089 0.235343 0.214775 0.208953 0.225390 0.214291 0.212474 0.221515 0.213118 0.212757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.270649 -0.282400 -0.241780 -0.227037 0.031548 0.024223 0.160206 -0.048267 0.433420 -0.215647 -0.075761 0.208534 0.185984 -0.154713 0.148537 0.160237 0.162637 0.164545 -0.051118 -0.028926 -0.033882 -0.049691 0.00000 -1.59861665e-01 -1.05070338e+00 4.93214086e-01 2.32285024e+02 2.48328614e+00 2.02990186e+02 -7.06733581e-01 -1.30382339e+01 1.81113442e+02 -13.5814 -8.7501 -7.5855 -1.9116 -0.0004 0.0006 0.0006 13.6797 25.7280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.3662 13.3999 25.5491 34.3769 45.0119 46.2961 51.1314 62.7821 67.6981 89.1211 96.9167 141.7551 156.6879 182.1305 194.3822 195.6199 204.4155 222.2498 224.8833 229.0668 236.2987 241.9370 255.6667 266.4859 278.5370 295.8303 320.5567 329.5412 362.6285 368.2718 393.5649 406.2154 411.3715 413.2591 443.4832 471.1929 492.6635 510.5937 563.4299 586.0209 611.1402 672.2161 722.9077 739.7155 783.4384 810.4681 814.5583 817.4853 831.1619 863.3951 869.3463 896.3403 907.3505 916.7988 917.8864 921.7086 934.8419 947.1978 957.6380 961.6176 965.1800 968.5270 976.0146 997.3539 1006.3290 1047.7511 1055.8097 1082.6610 1102.8375 1118.7728 1133.0210 1133.1891 1134.6811 1160.0308 1166.2295 1167.1167 1183.5426 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