Gaussian 09 GINC-KIMIK2069 CBGUSER 000252869 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 436.63589999999965 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,29,24,25,26,15,16,23,30,27,12,7,8,9,10,28,11,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.2,29.2/rA:50ClClClNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s9s10;s4;s7;s8;s4;s4;s9;s10;s13;s14;s17s19;s18s20;s12;s12;s1s15;s2s16;;s3s23s27;s24s27;s6s27;s15;s15;s16;s16;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16881.inp" -scrdir="/scratch/" chk=000252869.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 000252869 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 35 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 27 29 30 25 26 28 12 15 16 6 11 30 8 9 13 10 14 11 17 11 18 23 24 19 35 20 36 25 31 32 26 33 34 21 37 22 38 21 39 22 40 41 42 28 43 29 44 45 46 47 48 28 29 30 49 50 1.7867 1.7867 1.7317 1.3997 1.48 1.48 1.3484 1.2958 1.3038 1.4742 1.4329 1.3838 1.434 1.3835 1.4939 1.3827 1.4928 1.3823 1.4177 1.4203 1.4102 1.087 1.4102 1.087 1.5335 1.115 1.1177 1.5335 1.115 1.1177 1.4102 1.09 1.4109 1.0896 1.3925 1.0895 1.3919 1.0896 1.0892 1.0892 1.3889 1.0885 1.3875 1.0881 1.1076 1.1057 1.1077 1.1057 1.4019 1.4109 1.4708 1.0959 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 6 5 8 8 9 7 7 10 7 7 11 8 8 11 5 5 9 4 4 23 7 7 19 8 8 20 4 4 4 25 25 31 4 4 4 26 26 33 9 9 21 10 10 22 13 13 21 14 14 22 17 17 19 18 18 20 12 12 28 12 12 29 1 1 1 15 15 45 2 2 2 16 16 47 28 28 29 3 3 23 24 24 27 6 6 27 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 16 16 11 30 9 13 13 10 14 14 11 17 17 11 18 18 9 10 10 23 24 24 19 35 35 20 36 36 25 31 32 31 32 32 26 33 34 33 34 34 21 37 37 22 38 38 21 39 39 22 40 40 19 41 41 20 42 42 28 43 43 29 44 44 15 45 46 45 46 46 16 47 48 47 48 48 29 30 30 23 27 27 27 49 49 27 50 50 121.7282 121.8199 116.4519 124.4942 122.3807 108.3639 131.2118 120.4237 108.3843 130.9674 120.6472 108.8713 120.9849 130.1436 108.8393 120.6782 130.4817 121.6266 132.8218 105.5323 120.4808 120.7569 118.7624 118.3736 121.2424 120.384 118.3315 121.2699 120.3984 110.31 109.8517 110.3124 110.3562 110.2532 105.663 110.3283 109.8392 110.3231 110.3528 110.2588 105.6428 118.1976 120.8994 120.903 118.3548 121.5187 120.1249 121.0811 119.0536 119.8653 121.0165 119.0725 119.9108 120.9389 119.0856 119.9755 120.9692 119.0391 119.9916 119.0604 121.234 119.7053 120.4323 120.6069 118.9594 107.859 108.2488 108.1652 112.1733 112.4097 107.84 107.8604 108.2418 108.1612 112.1759 112.4078 107.8483 117.1386 121.4936 121.367 117.5113 119.377 123.1079 121.4939 119.7709 118.7352 118.4696 125.3947 116.1354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 12 12 12 16 16 16 12 12 12 15 15 15 11 6 6 5 5 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 7 7 17 17 7 7 11 11 8 8 18 18 8 8 11 11 4 4 24 24 4 4 23 23 7 7 35 35 8 8 36 36 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 9 9 37 37 10 10 38 38 13 13 39 39 14 14 40 40 12 12 43 43 12 12 44 44 29 29 30 30 28 28 30 30 28 28 29 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 11 11 30 30 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 17 17 17 17 11 11 11 11 18 18 18 18 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 30 23 24 23 24 25 31 32 25 31 32 26 33 34 26 33 34 30 9 10 27 50 10 14 10 14 11 17 11 17 19 35 19 35 11 18 11 18 20 36 20 36 5 10 5 10 21 37 21 37 5 9 5 9 22 38 22 38 28 43 28 43 29 44 29 44 21 39 21 39 22 40 22 40 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 3 27 3 27 27 49 27 49 3 23 3 23 24 49 24 49 6 50 6 50 179.3663 -0.5787 -0.5962 179.4587 86.4409 -151.6903 -35.6048 -93.5947 28.2742 144.3597 86.1647 -151.967 -35.9072 -93.7997 28.0685 144.1283 -106.6677 -171.3552 10.4911 -170.0927 9.6842 -0.0199 -179.6269 179.6777 0.0708 -0.5723 179.5662 179.6915 -0.17 -179.5842 0.3516 0.083 -179.9812 0.6046 -179.1107 -179.7404 0.5443 179.3883 -0.5016 -0.1781 179.932 -177.6776 0.917 2.167 -179.2384 0.1216 -179.7844 -179.7069 0.3872 177.4395 -0.9289 -2.8824 178.7492 -0.5209 179.0242 179.8333 -0.6216 179.658 -0.1306 -0.3958 179.8155 -179.8945 0.549 0.1595 -179.3969 0.045 179.9844 -179.8914 0.048 -0.1881 179.9469 179.7028 -0.1622 179.704 -61.1798 60.5497 58.1339 177.2501 -61.0204 -58.2155 60.9007 -177.3698 179.1995 -61.6904 60.0504 57.6353 176.7454 -61.5138 -58.6906 60.4195 -177.8397 0.007 -179.9616 179.913 -0.0557 0.1558 -179.9148 -179.3959 0.5336 -0.0923 179.8761 179.9688 -0.0628 0.2044 -179.7243 -179.9317 0.1396 179.3309 0.0409 -0.8772 179.8328 0.4437 -179.5741 -179.9925 -0.0103 -178.7393 0.5381 1.5859 -179.1367 -0.7777 179.2399 178.8975 -1.0849 -149.8171 30.3855 30.5218 -149.2755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 135108 LenC2= 19075 LenP2D= 56419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 1.32D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00024322 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 3.56287 3.56165 3.45293 2.65614 2.78933 2.78961 2.62037 2.50324 2.50138 2.79828 2.70379 2.65854 2.71384 2.65666 2.80641 2.65616 2.81168 2.66180 2.69939 2.71064 2.68176 2.07057 2.68236 2.07022 2.91059 2.08588 2.08691 2.91138 2.08589 2.08722 2.67925 2.06800 2.68130 2.06567 2.67840 2.07076 2.67524 2.07101 2.07035 2.07020 2.64923 2.06343 2.64045 2.06610 2.07790 2.07917 2.07790 2.07930 2.68464 2.70073 2.75883 2.06962 2.07995 2.12235 2.12148 2.03934 2.06433 2.04177 1.88708 2.29676 2.09933 1.89421 2.28844 2.10053 1.89731 2.11485 2.27101 1.88723 2.10772 2.28818 2.12022 2.30403 1.85891 2.11288 2.11994 2.05037 2.07077 2.11535 2.09707 2.07311 2.11361 2.09646 1.94007 1.89925 1.93836 1.90624 1.91928 1.85852 1.93941 1.90109 1.93788 1.90555 1.92119 1.85653 2.06650 2.10018 2.11650 2.06996 2.10252 2.11070 2.10941 2.08720 2.08658 2.10930 2.08671 2.08717 2.10550 2.08982 2.08786 2.10572 2.08907 2.08838 2.09734 2.12026 2.06558 2.10842 2.10492 2.06985 1.90209 1.85295 1.85219 1.96511 1.96009 1.92457 1.90375 1.85329 1.85079 1.96397 1.96048 1.92473 2.01476 2.14766 2.12076 2.02904 2.09955 2.15460 2.14084 2.10116 2.04109 2.10287 2.11529 2.06478 3.11156 -0.03059 -0.02441 3.11663 1.47256 -2.71067 -0.67033 -1.67441 0.42555 2.46590 1.46650 -2.71679 -0.67803 -1.66973 0.43017 2.46893 -2.44030 -3.02123 0.12919 -3.02999 0.13576 0.00486 -3.13404 3.14059 0.00169 -0.00045 3.13712 -3.13697 0.00060 -3.13516 0.00441 -0.00001 3.13955 -0.00729 -3.13944 3.13196 -0.00019 3.13503 -0.00452 -0.00361 3.14003 -3.13868 -0.00392 0.00742 -3.14101 -0.00184 3.13896 3.13476 -0.00761 3.14066 0.00691 -0.01170 3.13774 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2.75883 2.06958 2.07992 2.12237 2.12150 2.03931 2.06431 2.04172 1.88706 2.29677 2.09934 1.89423 2.28842 2.10053 1.89733 2.11483 2.27101 1.88722 2.10774 2.28817 2.12022 2.30403 1.85890 2.11289 2.11995 2.05034 2.07078 2.11536 2.09705 2.07309 2.11361 2.09648 1.94007 1.89927 1.93834 1.90622 1.91928 1.85854 1.93941 1.90112 1.93785 1.90553 1.92119 1.85655 2.06651 2.10016 2.11652 2.06995 2.10254 2.11070 2.10939 2.08721 2.08659 2.10931 2.08670 2.08717 2.10552 2.08983 2.08784 2.10572 2.08905 2.08839 2.09736 2.12024 2.06559 2.10843 2.10489 2.06986 1.90208 1.85297 1.85217 1.96510 1.96009 1.92459 1.90375 1.85332 1.85076 1.96395 1.96048 1.92476 2.01473 2.14767 2.12077 2.02905 2.09952 2.15461 2.14086 2.10118 2.04106 2.10288 2.11527 2.06479 3.11157 -0.03058 -0.02439 3.11664 1.47255 -2.71068 -0.67032 -1.67442 0.42554 2.46590 1.46648 -2.71681 -0.67803 -1.66974 0.43015 2.46893 -2.44053 -3.02123 0.12918 -3.03001 0.13574 0.00486 -3.13404 3.14059 0.00169 -0.00045 3.13712 -3.13697 0.00060 -3.13516 0.00441 -0.00002 3.13955 -0.00728 -3.13944 3.13196 -0.00019 3.13503 -0.00452 -0.00361 3.14003 -3.13868 -0.00392 0.00742 -3.14101 -0.00184 3.13896 3.13476 -0.00761 3.14066 0.00691 -0.01170 3.13774 0.00642 -3.13477 -3.12327 0.01873 3.13889 -0.00287 -0.00216 3.13926 3.13659 -0.00491 -0.00555 3.13615 0.00072 -3.14096 -3.13887 0.00263 0.00113 3.13986 3.14070 -0.00376 3.13853 -1.09356 1.09143 1.04269 3.09379 -1.00440 -0.99085 1.06026 -3.03794 3.13812 -1.09315 1.09146 1.04085 3.09277 -1.00581 -0.99099 1.06093 -3.03765 0.00254 3.14144 -3.13826 0.00064 -0.00890 3.13979 3.13228 -0.00222 -0.00202 -3.14092 3.13967 0.00076 0.00522 3.13972 -3.13351 0.00099 -3.13908 0.00565 0.00268 -3.13578 0.01032 3.13682 -3.13137 -0.00487 -3.13960 -0.00127 0.00683 -3.13802 -0.00674 -3.13373 3.13009 0.00311 -3.11134 0.00679 0.03538 -3.12968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001427 0.000216 0.000992 0.000243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.189348e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 27 29 30 25 26 28 12 15 16 6 11 30 8 9 13 10 14 11 17 11 18 23 24 19 35 20 36 25 31 32 26 33 34 21 37 22 38 21 39 22 40 41 42 28 43 29 44 45 46 47 48 28 29 30 49 50 1.8854 1.8847 1.8272 1.4056 1.4761 1.4762 1.3866 1.3247 1.3237 1.4808 1.4308 1.4068 1.4361 1.4058 1.4851 1.4056 1.4879 1.4086 1.4285 1.4344 1.4191 1.0957 1.4194 1.0955 1.5402 1.1038 1.1043 1.5406 1.1038 1.1045 1.4178 1.0943 1.4189 1.0931 1.4174 1.0958 1.4157 1.0959 1.0956 1.0955 1.4019 1.0919 1.3973 1.0933 1.0996 1.1002 1.0996 1.1003 1.4207 1.4292 1.4599 1.0952 1.1007 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0014|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0013|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 12 15 6 5 8 8 9 7 7 10 7 7 11 8 8 11 5 5 9 4 4 23 7 7 19 8 8 20 4 4 4 25 25 31 4 4 4 26 26 33 9 9 21 10 10 22 13 13 21 14 14 22 17 17 19 18 18 20 12 12 28 12 12 29 1 1 1 15 15 45 2 2 2 16 16 47 28 28 29 3 3 23 24 24 27 6 6 27 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 16 16 11 30 9 13 13 10 14 14 11 17 17 11 18 18 9 10 10 23 24 24 19 35 35 20 36 36 25 31 32 31 32 32 26 33 34 33 34 34 21 37 37 22 38 38 21 39 39 22 40 40 19 41 41 20 42 42 28 43 43 29 44 44 15 45 46 45 46 46 16 47 48 47 48 48 29 30 30 23 27 27 27 49 49 27 50 50 121.6018 121.5518 116.8457 118.2775 116.985 108.1216 131.5949 120.2827 108.5304 131.118 120.3515 108.7081 121.1722 130.1192 108.1304 120.7636 131.1032 121.4795 132.0113 106.5077 121.0589 121.4636 117.4776 118.6463 121.2005 120.1531 118.7803 121.1012 120.1184 111.1576 108.819 111.0599 109.2193 109.9664 106.4853 111.1197 108.9247 111.0321 109.1802 110.0761 106.3714 118.402 120.3313 121.2667 118.6001 120.4656 120.9342 120.8602 119.5878 119.552 120.8538 119.5599 119.5862 120.6365 119.7379 119.6255 120.6489 119.6947 119.6551 120.1688 121.4822 118.3491 120.8034 120.6028 118.5937 108.9815 106.1661 106.1228 112.5927 112.3048 110.27 109.0768 106.1858 106.0427 112.5275 112.327 110.2791 115.4372 123.0518 121.5104 116.2554 120.2951 123.4492 122.6613 120.3877 116.9457 120.4857 121.1971 118.3032 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004 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 15 15 16 16 12 12 12 16 16 16 12 12 12 15 15 15 11 6 6 5 5 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 7 7 17 17 7 7 11 11 8 8 18 18 8 8 11 11 4 4 24 24 4 4 23 23 7 7 35 35 8 8 36 36 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 9 9 37 37 10 10 38 38 13 13 39 39 14 14 40 40 12 12 43 43 12 12 44 44 29 29 30 30 28 28 30 30 28 28 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 11 11 30 30 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 17 17 17 17 11 11 11 11 18 18 18 18 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 23 24 23 24 25 31 32 25 31 32 26 33 34 26 33 34 30 9 10 27 50 10 14 10 14 11 17 11 17 19 35 19 35 11 18 11 18 20 36 20 36 5 10 5 10 21 37 21 37 5 9 5 9 22 38 22 38 28 43 28 43 29 44 29 44 21 39 21 39 22 40 22 40 1 45 46 1 45 46 1 45 46 2 47 48 2 47 48 2 47 48 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 3 27 3 27 27 49 27 49 3 23 3 23 24 49 24 49 6 50 6 178.2794 -1.7525 -1.3983 178.5697 84.3713 -155.31 -38.4069 -95.9365 24.3822 141.2854 84.0241 -155.6607 -38.8485 -95.6683 24.6469 141.4591 -139.8189 -173.1037 7.4019 -173.6056 7.7786 0.2785 -179.5673 179.9426 0.0969 -0.0258 179.7435 -179.735 0.0344 -179.6312 0.2527 -0.0009 179.8831 -0.4175 -179.8764 179.4479 -0.0111 179.6239 -0.2589 -0.2066 179.9105 -179.833 -0.2248 0.425 -179.9668 -0.1056 179.8494 179.6088 -0.4362 179.9464 0.3961 -0.6706 179.7791 0.3676 -179.6091 -178.95 1.0733 179.8452 -0.1645 -0.1241 179.8662 179.7131 -0.2814 -0.3178 179.6877 0.0414 -179.9639 -179.8438 0.1509 0.0645 179.9006 179.9485 -0.2153 179.8242 -62.6573 62.5326 59.7426 177.2611 -57.5491 -56.7698 60.7487 -174.0615 179.8013 -62.6335 62.5344 59.6375 177.2026 -57.6294 -56.7772 60.7879 -174.0441 0.1455 179.9912 -179.8091 0.0366 -0.5101 179.8966 179.4665 -0.1268 -0.1157 -179.9616 179.8896 0.0437 0.2994 179.8928 -179.5367 0.0567 -179.856 0.3242 0.1534 -179.6664 0.5916 179.7266 -179.4138 -0.2788 -179.8858 -0.0729 0.3915 -179.7956 -0.3865 -179.5494 179.3409 0.1779 -178.2649 0.3903 2.0289 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 436.63589999999965 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13.756850 10.055468 3.431580 4.568710 4.607845 0.000000 7.248174 7.238023 2.824162 4.308837 3.668038 2.417477 7.030214 6.545634 6.066590 5.120909 4.690668 2.903271 8.386195 7.454313 5.236571 5.233597 6.703534 4.733160 8.854771 7.179208 8.116440 5.931082 2.485793 2.479969 5.737310 5.727319 0.000000 7.296567 6.053574 1.827210 3.742515 4.841816 3.725682 8.243601 7.801872 7.233101 6.395630 5.918646 2.453286 9.573208 8.703781 4.968778 4.317166 7.758261 5.992952 9.973391 8.399704 9.162070 7.134453 1.401912 2.795478 5.596915 4.733513 1.420650 0.000000 6.063701 7.300034 4.119049 3.751072 4.259797 2.879752 7.340560 6.662509 6.533775 5.237667 5.090158 2.462237 8.728635 7.405734 4.325298 4.977297 7.323809 4.584728 9.333148 6.942563 8.716643 5.612572 2.809842 1.397268 4.746450 5.598544 1.429166 2.409340 0.000000 8.533074 8.535135 3.158542 5.768682 2.310968 1.323671 5.766978 5.472486 4.711924 4.108741 3.419374 4.363118 7.080437 6.536795 6.660372 6.662476 5.283004 4.081538 7.467022 6.506547 6.692552 5.429290 3.829629 3.813310 7.093580 7.093161 1.459912 2.532177 2.520882 0.000000 2.954090 4.564875 7.282737 2.109085 9.594374 8.211484 12.498976 11.584843 11.830333 10.224924 10.360511 3.375727 13.901796 11.988515 1.103802 2.561905 12.665565 9.195397 14.621974 11.107594 14.056848 9.703483 4.547827 3.954579 2.170238 3.147089 6.185848 5.789372 5.342421 7.623706 0.000000 2.937944 5.708948 6.753854 2.137712 8.193135 6.810058 10.911135 9.950103 10.322073 8.620512 8.851952 2.714914 12.307580 10.312817 1.104344 3.371094 11.233762 7.556637 13.084124 9.424285 12.598529 8.030654 4.099508 2.661558 2.180246 3.954747 5.067945 5.046307 3.986583 6.419780 1.769117 0.000000 4.570080 2.954511 6.414799 2.110564 9.821225 8.507030 13.078329 12.355621 12.212209 10.934264 10.791780 3.377447 14.467704 12.961553 2.564914 1.103808 12.852507 10.096923 15.013709 12.249787 14.269851 10.837260 3.943145 4.560702 3.152944 2.170105 6.186143 5.336049 5.800996 7.626833 2.297930 3.582981 0.000000 5.712694 2.941820 4.796127 2.137620 8.691668 7.464049 12.089681 11.507539 11.119092 10.075558 9.756682 2.715917 13.450401 12.250421 3.371714 1.104509 11.643772 9.401908 13.887512 11.690127 13.056885 10.306164 2.651550 4.107682 3.959139 2.182141 5.066099 3.982556 5.057271 6.424924 3.580475 4.234525 1.767939 0.000000 14.707947 16.081926 10.647384 13.131669 5.799636 6.860944 2.185594 2.962378 3.462519 4.296748 4.554583 11.818225 1.095698 3.189367 13.558070 14.269229 3.963420 5.433611 2.185541 4.602118 3.457553 5.545007 11.621773 10.762338 13.912069 14.495948 9.193841 10.400860 9.451008 7.942717 14.506989 12.874365 15.192262 14.241742 0.000000 13.289700 14.961890 10.339389 11.961790 5.853773 6.447166 2.950864 2.183495 4.279621 3.466505 4.550131 10.770592 3.182928 1.095513 12.203841 13.172190 5.420139 3.962411 4.596074 2.185305 5.536085 3.455769 10.798650 9.642163 12.693983 13.273249 8.522107 9.765726 8.493151 7.556340 13.062114 11.378198 14.055916 13.341742 2.680612 0.000000 12.689921 13.261754 7.085584 10.525895 2.886536 4.227906 3.462231 4.529425 2.174120 4.297614 2.921450 9.134423 3.962074 5.911991 11.295812 11.429406 1.094341 5.555606 3.460805 6.875771 2.195065 6.728737 8.587195 8.390738 11.443741 11.927785 6.280640 7.236715 7.015383 4.863928 12.326953 10.983998 12.346208 11.063036 5.057738 6.403131 0.000000 8.709733 10.054115 6.042538 6.913690 3.158046 2.506181 4.543750 3.465765 4.313741 2.177213 2.946451 5.718967 5.927169 3.960042 7.258839 8.124903 5.564596 1.093105 6.888799 3.456821 6.738930 2.191504 5.850087 4.628921 7.842574 8.321728 3.750402 5.002081 3.528798 3.319144 8.145976 6.533682 9.005357 8.318096 6.419333 5.055500 5.795244 0.000000 15.905421 16.973721 11.004387 14.130913 6.296362 7.604725 3.424412 4.793243 3.904419 5.777419 5.369098 12.755996 2.179530 5.484342 14.708842 15.172454 3.450593 7.130743 1.095800 6.894641 2.177547 7.603198 12.374714 11.807253 14.940178 15.511536 9.944467 11.049833 10.426726 8.549614 15.713678 14.168304 16.106449 14.969717 2.510572 5.159105 4.361473 7.940330 0.000000 11.882490 13.794120 10.157925 10.821928 6.454651 6.521095 4.789010 3.424878 5.769053 3.910787 5.375279 9.808416 5.482415 2.179624 10.869423 12.064630 7.122181 3.450769 6.891828 1.095931 7.597921 2.176520 10.067339 8.669055 11.491618 12.043261 8.097795 9.286908 7.775063 7.513843 11.607786 9.926637 12.882200 12.425415 5.160680 2.509829 7.926747 4.357210 7.581650 0.000000 15.031453 15.733435 9.489730 13.018550 5.218089 6.597293 3.916137 5.372024 3.420804 5.786668 4.782799 11.625817 3.454069 6.513004 13.742069 13.943492 2.179779 7.186689 2.178163 7.782266 1.095583 8.070980 11.092625 10.824922 13.876012 14.400658 8.762640 9.731772 9.438293 7.331286 14.775621 13.369009 14.865545 13.586994 4.354305 6.588347 2.529279 7.709506 2.499391 8.689841 0.000000 9.554833 11.386405 8.277319 8.367829 5.452595 5.014100 5.375970 3.917785 5.788686 3.425850 4.797611 7.419800 6.518454 3.453145 8.398744 9.614952 7.184603 2.180225 7.785609 2.176913 8.071287 1.095503 7.790226 6.308105 9.097478 9.603121 6.056932 7.179858 5.565312 5.809994 9.119389 7.456571 10.410971 10.032711 6.596443 4.352840 7.699942 2.523526 8.694883 2.498804 9.142033 0.000000 6.794067 3.992478 2.811616 2.737484 6.988769 5.844411 10.363418 9.850273 9.376736 8.438733 8.052291 2.204967 11.700462 10.659712 4.209300 2.586611 9.884957 7.881115 12.110675 10.211856 11.283861 8.880503 1.091919 3.454717 4.988774 2.942744 3.451862 2.147416 3.900922 4.679390 4.726401 4.667411 3.623637 2.065924 12.507178 11.734152 9.322155 6.838396 13.183752 11.011319 11.818787 8.739602 0.000000 3.997727 6.790899 5.714709 2.736830 6.263998 4.899332 9.053274 8.199343 8.397208 6.844033 6.952106 2.202198 10.439025 8.707663 2.589808 4.208655 9.266416 5.929111 11.150941 7.990804 10.627400 6.615580 3.449613 1.093332 2.946722 4.984312 3.453261 3.888373 2.147094 4.667662 3.627259 2.069418 4.729816 4.666715 11.061794 9.782192 9.010735 4.899396 12.233167 8.637394 11.381123 6.256608 4.382029 0.000000 2.432729 6.664121 6.845777 2.805142 8.047006 6.751853 11.055731 10.342438 10.266460 8.993595 8.897637 3.131081 12.403421 10.932606 2.209663 3.909970 10.951557 8.214983 12.976843 10.286054 12.314877 8.949601 4.368181 2.959019 1.099577 5.195352 5.131185 5.182143 4.091244 6.396584 3.105010 2.559808 3.894487 4.285421 13.091119 11.989564 10.541816 7.212129 14.044526 10.936317 12.950346 8.615067 4.961668 2.451518 0.000000 2.432559 5.703570 7.409114 2.800235 9.517536 8.209046 12.667707 11.960882 11.827955 10.579399 10.443880 3.751087 14.029868 12.557911 2.206613 3.244072 12.465974 9.775942 14.573020 11.874320 13.853255 10.502783 4.826963 4.196408 1.100249 4.604357 6.281561 5.949419 5.461989 7.650230 2.524220 3.109195 2.750247 3.659847 14.740342 13.630142 11.987180 8.731875 15.649397 12.504953 14.450169 10.109150 5.047596 3.887509 1.804960 0.000000 6.658789 2.432428 4.781188 2.803763 8.639323 7.413396 11.670717 10.912796 10.894362 9.545411 9.494418 3.124085 13.039294 11.469418 3.905595 2.209228 11.606299 8.702437 13.641284 10.764768 12.986950 9.398974 2.942842 4.365155 5.193714 1.099576 5.115919 4.075100 5.178877 6.394250 3.887913 4.279045 3.104394 2.561222 13.716115 12.537572 11.194645 7.665109 14.719017 11.382586 13.634554 8.997629 2.447278 4.953411 5.608744 5.318494 0.000000 5.696668 2.430879 6.444248 2.800379 9.822840 8.509863 12.745203 11.858247 12.058767 10.501455 10.606161 3.746597 14.139636 12.281860 3.240077 2.207315 12.867030 9.503653 14.837804 11.426083 14.255035 10.034067 4.181497 4.829657 4.602026 1.100319 6.271514 5.447559 5.948932 7.647699 2.743671 3.654278 2.524872 3.110912 14.755155 13.351103 12.510114 8.459798 15.925459 11.935599 14.956532 9.472877 3.884706 5.043056 5.317515 4.720392 1.805116 0.000000 6.322107 8.331782 4.980408 4.641971 3.841357 2.518091 6.634003 5.903406 5.927125 4.519320 4.494562 3.457173 8.014213 6.604859 4.970081 5.956770 6.806316 3.853683 8.682763 6.150078 8.158322 4.859577 3.904910 2.167946 5.253036 6.584190 2.158821 3.396105 1.095194 2.701837 6.004359 4.467580 6.715884 6.093642 8.693214 7.679836 6.609756 2.866921 9.766901 6.984760 8.933469 4.868539 4.995731 2.474587 4.494858 6.065168 6.184764 6.840263 0.000000 9.422613 8.695621 2.681819 6.371029 2.544296 2.114919 5.916793 5.820240 4.766370 4.570373 3.684384 4.985868 7.139242 6.962777 7.410668 7.077649 5.127040 4.750105 7.377919 7.071344 6.500207 6.101517 4.164903 4.682912 7.883678 7.423171 2.206027 2.765504 3.497287 1.100662 8.327484 7.260386 8.081462 6.710219 8.052893 7.925146 4.594177 4.118605 8.428251 8.096773 7.038819 6.557559 4.820996 5.619741 7.228029 8.345939 6.644591 8.073850 3.793007 0.000000 0.2002774 0.0426718 0.0387021 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= 324 324 325 325 325 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 135108 LenC2= 18921 LenP2D= 55898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 1.32D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2468.84633657751 -2468.97561621860 -0.129279641093 -2468.90140329853 0.074212920072 -2468.65447839559 0.246924902936 -2469.19048081513 -0.536002419536 -2469.20943039089 -0.018949575759 -2469.22357000478 -0.014139613891 -2469.22426397930 -0.000693974524 -2469.22444828583 -0.000184306523 -2469.22446978802 -0.000021502193 -2469.22462549080 -0.000155702775 -2469.22466137934 -0.000035888545 -2469.22463410347 0.000027275868 -2469.22466292495 -0.000028821478 -2469.22466472275 -0.000001797802 -2469.22466473297 -0.000000010223 -2469.22466473362 -0.000000000648 -2469.22466473358 0.000000000045 -2469.22466473366 -0.000000000085 -2469.22466473 19 2.461036951866e+03 -1.174801617337e+04 3.848888310523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 402653184 MDV= 402382179 LenX= 402382179 LenY= 402249242 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. -4.74116476e-01 -2.42417320e-01 -2.57248104e-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 17 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016864647 -0.019164129 0.029389622 -0.023360940 0.010224536 -0.029361528 0.015853563 0.024279802 -0.035016063 -0.012554796 -0.002624100 -0.000242683 -0.010318267 0.008266786 0.016974020 0.006805805 -0.002921913 0.001475092 -0.018025921 -0.000247698 -0.000733225 -0.003551946 0.009791911 0.015694930 -0.009104812 -0.007508764 -0.015454141 0.007637574 0.007156982 0.013530118 0.029380412 -0.009205323 -0.012669310 -0.010110723 -0.001870111 -0.000776841 0.010888363 -0.000479085 -0.000485744 0.004395186 -0.004739116 -0.007673422 0.007765521 -0.003101222 -0.008633972 0.005803916 0.005830205 0.008972144 -0.000002755 0.006731169 0.011104384 -0.014869319 -0.003925142 -0.006509800 0.013742355 -0.004192923 -0.006870070 0.011887750 -0.004881833 -0.008215701 -0.004823688 0.007570839 0.012779847 -0.015160462 -0.001548013 -0.001394534 -0.006352327 -0.002035863 0.001502353 -0.003139983 -0.003631561 0.003117297 0.012691762 0.021059779 -0.016660125 0.020439673 -0.013587474 0.016532272 0.013784885 0.001214029 0.003367331 -0.011830992 -0.010206661 0.019032553 0.005793143 -0.004877686 0.006542262 -0.019971228 0.003291002 -0.004390243 0.003761046 0.005049249 0.002099832 -0.006226523 0.005599166 -0.001763087 0.005619151 -0.003039702 -0.002142714 -0.003177614 -0.007358068 0.001691853 0.004011013 -0.002231807 -0.003565995 0.005294017 -0.000990337 -0.001516723 -0.002250978 0.001196830 0.001657978 -0.002361553 0.000521360 0.000445953 0.004239607 0.000665351 0.001150765 0.000318430 -0.002206920 -0.003718834 0.002415092 0.001916668 0.003250739 -0.002549038 -0.001895538 -0.002955141 0.000762812 0.000496513 -0.002509706 -0.000399181 -0.000625022 0.003100857 -0.001919430 -0.003337680 -0.002991753 0.001281859 -0.003114795 -0.001434911 -0.003210036 0.002099283 0.002939809 -0.000130788 0.003397602 0.001476806 0.000784904 0.001252720 -0.001421445 0.006910110 -0.002063300 0.001278897 0.035016063 0.009654744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2469.24750909908 -2469.24752693228 -0.000017833199 -2469.24752601177 0.000000920511 -2469.24755140562 -0.000025393853 -2469.24757687920 -0.000025473578 -2469.24756130043 0.000015578770 -2469.24757735180 -0.000016051374 -2469.24757821604 -0.000000864238 -2469.24757821808 -0.000000002037 -2469.24757821847 -0.000000000386 -2469.24757821844 0.000000000021 -2469.24757821854 -0.000000000097 -2469.24757822 12 2.459875252496e+03 -1.165442866377e+04 3.802742241755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 402653184 MDV= 402382179 LenX= 402382179 LenY= 402249242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714455 -100.704874 -100.704364 -14.062861 -14.034099 -14.033065 -9.983380 -9.982576 -9.976463 -9.976199 -9.973447 -9.973116 -9.951974 -9.947625 -9.935806 -9.930871 -9.927834 -9.926726 -9.919049 -9.916127 -9.915902 -9.914342 -9.912489 -9.912223 -9.911167 -9.910907 -9.910542 -9.910341 -9.908255 -9.907895 -9.193524 -9.183494 -9.182984 -7.019191 -7.009279 -7.008783 -7.005582 -7.005254 -6.995661 -6.995381 -6.995144 -6.994858 -0.924827 -0.908509 -0.826794 -0.817435 -0.794655 -0.788344 -0.778013 -0.770950 -0.767178 -0.726773 -0.715774 -0.711128 -0.688979 -0.684344 -0.677469 -0.662303 -0.651993 -0.617568 -0.602531 -0.598377 -0.576872 -0.570094 -0.557344 -0.537422 -0.529636 -0.521017 -0.509513 -0.500938 -0.485413 -0.468298 -0.453105 -0.451033 -0.447691 -0.447306 -0.441165 -0.430176 -0.418415 -0.412641 -0.410013 -0.399064 -0.398311 -0.395028 -0.392929 -0.386548 -0.382175 -0.378504 -0.375996 -0.374056 -0.373614 -0.367622 -0.364875 -0.355819 -0.353372 -0.340006 -0.330608 -0.326979 -0.318667 -0.318374 -0.316810 -0.311001 -0.301757 -0.296415 -0.284708 -0.279893 -0.273213 -0.272487 -0.269208 -0.268598 -0.263663 -0.253139 -0.238300 -0.229835 -0.223773 -0.200214 -0.194352 -0.185269 -0.112583 -0.074975 -0.062232 -0.060705 -0.050219 -0.037413 -0.032447 -0.026820 -0.004594 -0.003280 0.022595 0.053284 0.054076 0.071095 0.077716 0.084440 0.087766 0.095199 0.097467 0.100828 0.101305 0.108582 0.114124 0.121880 0.122630 0.124886 0.127936 0.131500 0.134029 0.137182 0.141104 0.143804 0.152265 0.158507 0.163813 0.165857 0.168759 0.169500 0.181280 0.191148 0.196361 0.203054 0.203840 0.204364 0.208911 0.212790 0.222192 0.229676 0.234615 0.237412 0.243735 0.245360 0.250199 0.256774 0.261024 0.264528 0.272749 0.274474 0.281238 0.283162 0.284385 0.286220 0.292632 0.295697 0.299527 0.309924 0.311591 0.316420 0.320135 0.325202 0.329264 0.337350 0.338718 0.343917 0.345375 0.351253 0.355130 0.356075 0.359093 0.362880 0.367430 0.368426 0.376008 0.378759 0.381036 0.381985 0.384483 0.390420 0.393517 0.397701 0.399766 0.401462 0.403874 0.407301 0.414798 0.418439 0.419574 0.425614 0.428757 0.432316 0.436716 0.439989 0.447962 0.459101 0.462032 0.466927 0.472374 0.476729 0.487148 0.494162 0.501855 0.510074 0.517371 0.520449 0.536136 0.540241 0.545575 0.555954 0.569222 0.585428 0.589547 0.595285 0.597647 0.602277 0.603186 0.611103 0.615411 0.623474 0.633552 0.644109 0.646414 0.653634 0.656468 0.662575 0.663993 0.679188 0.692968 0.695266 0.699113 0.705910 0.714043 0.717462 0.719106 0.748164 0.751332 0.763108 0.771957 0.791707 0.808111 0.813889 0.825833 0.847003 0.854726 0.868575 0.877228 0.901659 0.905201 0.911388 0.920727 0.931738 0.940520 0.946227 0.949604 0.954167 0.967984 0.980846 0.986162 0.997236 0.998594 1.006781 1.013337 1.025376 1.031948 1.044141 1.065860 1.073875 1.084963 1.094373 1.116052 1.125503 1.132862 1.145434 1.152905 1.154294 1.169610 1.180727 1.188436 1.202863 1.212609 1.230283 1.238460 1.243476 1.268103 1.286551 1.302796 1.352035 1.363202 1.434304 1.444422 1.464351 1.477623 1.490468 1.514597 1.557139 5.868602 5.887923 5.889274 5.890482 5.893670 5.905532 5.908313 5.908562 5.925787 8.643803 8.659114 8.841997 22.247028 22.267393 22.449106 22.459411 22.469813 22.514940 22.528424 22.558349 22.564611 22.573998 22.581025 22.595374 22.596928 22.612563 22.632430 22.662927 22.678344 22.704513 22.723897 22.733218 22.742773 22.776525 22.794412 22.809551 31.485152 31.519394 31.565161 217.517484 217.535029 217.748314 137.016832 137.017136 137.017135 22.047031 22.046235 22.045451 15.955218 15.957147 15.957626 15.957642 15.957976 15.957996 15.953000 15.953911 15.953638 15.953155 15.953927 15.953985 15.952282 15.952142 15.952141 15.956069 15.951697 15.954564 15.954312 15.956006 15.955899 15.954921 15.955614 15.955067 21.398074 21.398395 21.398393 20.479181 20.479784 20.479758 20.497473 20.497318 20.497476 20.497863 20.497486 20.497883 2.040832 1.795385 1.800491 1.662808 2.210921 2.378299 2.046104 1.557668 2.076443 1.608752 1.978225 1.900106 1.688422 2.047888 1.642273 1.963003 1.682721 1.814187 1.679258 1.630202 1.563025 1.484071 1.644300 1.572950 1.571242 1.439181 1.212042 1.357036 1.261350 1.448921 1.244701 1.298343 1.278589 1.188127 1.404690 1.275486 1.455986 1.466635 1.507372 1.351975 1.506737 1.336239 1.293415 1.280332 1.500491 1.575977 1.405632 1.182237 1.374474 1.710631 1.219806 1.528389 1.307076 1.383623 1.585921 1.446344 1.103257 1.366984 1.501638 1.611251 1.489891 1.496289 1.807783 2.203768 2.302055 2.190581 2.301502 2.288271 1.389191 1.244868 1.622150 1.169222 1.543913 1.247834 1.638956 1.826048 1.601434 1.732985 1.396003 1.591709 2.385237 2.487407 1.487152 2.679234 1.740003 1.513579 1.697480 1.121159 1.174321 1.652797 1.179540 1.488492 1.241920 1.629102 1.256056 1.530257 1.667329 1.336146 1.630842 1.600446 1.313634 1.185440 1.179277 1.800235 1.452492 1.352291 1.342744 1.288950 1.385049 1.529597 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22404 0.97403 1.01224 1.08299 0.92769 1.80133 1.78472 1.80129 0.22782 0.22908 0.22781 0.90103 0.69019 0.90027 0.94118 0.61528 0.96110 0.74383 1.22404 0.97403 1.01223 1.08315 0.92755 1.79156 1.79459 1.80118 0.22856 0.22833 0.22782 0.77702 0.81562 0.89899 0.74890 0.80802 0.95889 0.74383 1.22401 0.97478 1.00989 1.08890 0.93131 1.80256 1.78488 1.80006 0.22718 0.22881 0.22792 0.92220 0.69466 0.88468 0.94392 0.62947 0.92860 1.15911 0.83117 0.80678 0.73418 0.94364 0.96997 1.17269 0.04089 0.09249 0.41947 1.15985 0.83013 0.89498 0.78856 0.87183 1.07528 0.92824 -0.04929 0.22643 0.28343 1.15982 0.83024 0.89047 0.79277 0.87967 1.10588 0.89847 -0.01057 0.25286 0.29599 1.17433 0.81374 0.75328 0.45046 0.93317 0.87467 0.80405 -0.13474 -0.04916 0.14876 1.17435 0.81372 0.75456 0.45652 0.90880 0.89377 0.80324 -0.14985 -0.03450 0.14711 1.17433 0.81375 0.75312 0.44934 0.89490 0.90131 0.81866 -0.11611 -0.08127 0.13396 1.17433 0.81377 0.75211 0.44294 0.92594 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0.21118 1.17426 0.81403 0.74222 0.52605 0.91431 0.89734 0.84270 0.05501 0.12038 0.25127 1.17429 0.81407 0.74434 0.54152 0.90996 0.90953 0.82359 0.03716 0.16479 0.25408 1.17448 0.81409 0.73559 0.77251 0.95890 0.73317 0.89061 0.28336 0.11197 0.11062 1.17447 0.81409 0.73521 0.77323 0.82916 0.86522 0.88897 0.18887 0.20561 0.11014 1.17429 0.81394 0.75159 0.40602 0.90451 0.89367 0.83114 -0.14079 -0.31029 0.12088 1.17450 0.81374 0.73748 0.79447 0.95086 0.75867 0.81575 0.14006 -0.02481 0.21164 1.17439 0.81392 0.75259 0.59162 0.94278 0.89833 0.76490 0.12026 0.13545 0.20603 1.17439 0.81405 0.76861 0.51207 0.89021 0.91571 0.77997 0.07205 0.22561 0.20554 0.51324 0.23432 0.51234 0.23558 0.51325 0.23320 0.51222 0.23350 0.51617 0.23733 0.51613 0.23520 0.51335 0.20697 0.51281 0.20370 0.51577 0.25682 0.51575 0.25598 0.51562 0.25387 0.51573 0.25453 0.51323 0.22430 0.51678 0.24412 0.51055 0.19528 0.51026 0.21919 0.51064 0.19430 0.51030 0.21977 0.50994 0.21435 0.50824 0.22344 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 Cl Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.045919 -0.044301 -0.047676 -0.170392 -0.009446 -0.095611 0.231433 0.232284 0.258020 0.261713 -0.389464 0.485601 -0.401846 -0.409406 -0.387488 -0.393831 -0.435198 -0.395269 -0.232348 -0.229358 -0.233197 -0.253247 -0.337560 -0.373325 -0.585300 -0.584980 0.555035 -0.372358 -0.400279 -0.358207 0.252441 0.252077 0.253543 0.254284 0.246501 0.248673 0.279681 0.283487 0.227406 0.228271 0.230506 0.229745 0.262470 0.239099 0.294169 0.270547 0.295058 0.269929 0.275714 0.268316 0.00000 -5.68680967e-01 -7.86950499e-01 -2.56666189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4454 -2.0002 -0.6524 2.5526 -174.1209 -197.7637 -204.2135 0.1010 -4.7782 14.3099 17.9118 -5.7310 -12.1808 0.1010 -4.7782 14.3099 656.2981 -29.2136 19.3225 233.3937 -29.2809 43.4261 162.8218 -5.0463 -20.4176 -26.2636 -28623.3048 -4462.9102 -2161.6621 361.7808 -468.9343 116.3583 518.8750 -99.1504 388.9510 -5855.8548 -5656.4235 -1119.9055 792.6909 29.8545 51.3459 0 -2469.2475782 5.034E-9 4.213E-4 13.3169938,-4.2608557,-9.0561381,0.0750699,-3.5524448,10.6390246 C01 [X(C24H20Cl3N3)] -0.568681 -0.7869505 -0.2566662 @ -0.000169930 -0.000528682 0.000316672 -0.000442780 0.000388314 -0.000223899 0.000450894 0.001280029 -0.000464982 -0.001051773 0.000106981 -0.000233484 -0.000951240 0.001123505 0.000722707 0.000041100 0.000112284 -0.000408378 -0.000529913 -0.000276756 0.000072367 -0.000309260 0.000596976 0.000139594 -0.000306512 -0.000426429 -0.000374774 0.000209133 0.000244077 0.000079695 0.001193415 -0.000893970 -0.000285355 0.000511452 -0.000233484 0.000417273 0.000590784 0.000431876 0.000246116 -0.000223548 -0.000535956 -0.000196783 0.000628462 0.000058666 -0.000747344 0.000353483 -0.000025304 0.000766864 0.000626356 0.000473530 0.000166079 -0.000355014 -0.000984989 -0.000491369 0.000008983 -0.000764480 -0.000414209 0.000787463 0.000072695 0.000075974 -0.000754482 0.000405461 0.000172472 -0.000369856 0.000603946 0.000314599 0.000282586 0.000086932 -0.000064668 -0.000571396 0.000120526 -0.000272744 0.000204230 0.000914471 0.000101985 0.000775012 -0.000485342 -0.000092644 0.000064419 0.000112772 -0.000120821 -0.000936466 -0.001778900 0.000629885 0.000344938 0.000264177 0.000096430 -0.000194057 -0.000405031 -0.000086475 -0.000181503 -0.000116520 0.000176196 -0.000112933 0.000227970 -0.000022568 -0.000214687 -0.000108091 -0.000172316 0.000128034 -0.000184587 -0.000027380 -0.000025214 0.000043064 -0.000004639 -0.000002021 0.000021362 0.000017141 -0.000054784 -0.000096439 -0.000048518 0.000216056 0.000121755 -0.000015085 -0.000006116 0.000059890 0.000030208 -0.000084784 0.000029152 -0.000003742 0.000090591 -0.000096211 -0.000018901 0.000041672 -0.000054868 -0.000019191 0.000152497 0.000013160 -0.000163715 0.000365219 0.000095529 0.000119865 -0.000037252 -0.000190107 -0.000072618 -0.000151570 -0.000199733 -0.000078036 -0.000162792 0.000189320 -0.000029396 -0.000127779 0.000049422 0.000218472 -0.000066532 0.000008517 -0.000027971 0.000327413 0.000129516 0.000301412 436.63589999999965 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,29,24,25,26,15,16,23,30,27,12,7,8,9,10,28,11,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.2,29.2/rA:50ClClClNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s9s10;s4;s7;s8;s4;s4;s9;s10;s13;s14;s17s19;s18s20;s12;s12;s1s15;s2s16;;s3s23s27;s24s27;s6s27;s15;s15;s16;s16;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000252869 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H20Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.63589999999965 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,29,24,25,26,15,16,23,30,27,12,7,8,9,10,28,11,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.2,29.2/rA:50ClClClNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s9s10;s4;s7;s8;s4;s4;s9;s10;s13;s14;s17s19;s18s20;s12;s12;s1s15;s2s16;;s3s23s27;s24s27;s6s27;s15;s15;s16;s16;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17837.inp" -scrdir="/scratch/" chk=000252869-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 000252869 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 35 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001834 0.000428 0.091139 0.024348 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.006522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2922.5635506666 364 836 364 118 118 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.63589999999965 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,29,24,25,26,15,16,23,30,27,12,7,8,9,10,28,11,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.2,29.2/rA:50ClClClNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s9s10;s4;s7;s8;s4;s4;s9;s10;s13;s14;s17s19;s18s20;s12;s12;s1s15;s2s16;;s3s23s27;s24s27;s6s27;s15;s15;s16;s16;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.333898 0.000000 8.989908 6.468990 0.000000 4.147009 4.147637 5.211812 0.000000 10.094522 10.832283 5.208157 7.884404 0.000000 8.775004 9.622745 4.479670 6.533316 1.386638 0.000000 12.790535 14.006604 8.540650 11.037144 3.622403 4.684255 0.000000 11.902283 13.301992 8.327855 10.275648 3.671226 4.348053 1.480786 0.000000 12.174803 13.155302 7.429754 10.228014 2.452504 3.710480 1.430784 2.357507 0.000000 10.629707 11.918778 7.028242 8.860271 2.570351 2.983390 2.367866 1.436103 2.382223 0.000000 10.783395 11.778155 6.327111 8.784276 1.324659 2.327627 2.369751 2.367701 1.485091 1.487879 0.000000 4.963301 4.960868 4.102638 1.405568 6.495428 5.155833 9.701220 9.001711 8.854718 7.573715 7.421813 0.000000 14.136233 15.368082 9.759883 12.433608 4.875361 6.028474 1.406840 2.633982 2.460976 3.750955 3.703854 11.091270 0.000000 12.266535 13.890382 9.341506 10.867653 4.960360 5.434874 2.628137 1.405845 3.738363 2.465593 3.702871 9.675316 3.339237 0.000000 2.795714 4.994083 6.574309 1.476050 8.584321 7.204779 11.530078 10.661260 10.830060 9.289196 9.370747 2.515685 12.928157 11.124845 0.000000 4.995539 2.797119 5.384478 1.476195 8.896025 7.596154 12.152468 11.446913 11.282100 10.024235 9.865420 2.515199 13.538853 12.078177 2.515124 0.000000 12.992023 13.769278 7.720652 10.950632 3.083044 4.461675 2.470772 3.697376 1.405580 3.764746 2.621320 9.558924 2.867778 5.029124 11.642712 11.925342 0.000000 9.657573 11.105378 6.887093 8.004189 3.301380 3.095246 3.706348 2.473013 3.770769 1.408562 2.636934 6.810732 5.039762 2.866958 8.315845 9.215768 5.128093 0.000000 14.848484 15.898707 9.979027 13.035676 5.209872 6.511142 2.430502 3.868064 2.808685 4.742382 4.274648 11.661287 1.419124 4.733421 13.618259 14.080567 2.463144 6.118622 0.000000 11.417967 13.186989 9.226054 10.166885 5.363129 5.481922 3.866531 2.431608 4.735772 2.814915 4.280979 9.075554 4.735162 1.419445 10.309954 11.402520 6.111383 2.462787 6.108930 0.000000 14.323200 15.158475 9.054624 12.361773 4.483924 5.855438 2.820645 4.278027 2.425199 4.749201 3.860123 10.971260 2.467036 5.422865 13.033403 13.341009 1.417796 6.156073 1.417350 6.686692 0.000000 10.104603 11.812963 8.092015 8.757057 4.691290 4.495225 4.281884 2.822370 4.749876 2.431192 3.873205 7.684607 5.428688 2.465781 8.906488 9.996499 6.153196 1.418882 6.690118 1.415676 6.994394 0.000000 6.327181 4.811659 2.751437 2.467349 6.120611 4.903072 9.473914 8.918826 8.519835 7.493378 7.153997 1.428453 10.831412 9.716024 3.828345 2.915339 9.097777 6.907835 11.290634 9.258763 10.508370 7.917618 0.000000 4.825092 6.331245 4.621485 2.477466 5.656349 4.276987 8.682033 7.921421 7.919114 6.512530 6.468091 1.434407 10.075932 8.551288 2.928173 3.836979 8.717377 5.705778 10.714616 7.937452 10.109580 6.555322 2.447205 0.000000 1.885387 5.997133 7.214689 2.488396 8.874731 7.539865 11.878416 11.099067 11.119058 9.739464 9.713005 3.289932 13.247279 11.628117 1.540216 3.386999 11.844215 8.870588 13.863047 10.895112 13.221327 9.527845 4.565916 3.446751 0.000000 5.993710 1.884743 5.580095 2.488300 9.343830 8.067021 12.433100 11.653375 11.647007 10.266884 10.223671 3.285856 13.817374 12.194206 3.384119 1.540635 12.359527 9.383943 14.425014 11.447235 13.756851 10.055468 3.431580 4.568709 4.607844 0.000000 7.248173 7.238023 2.824163 4.308837 3.668038 2.417478 7.030215 6.545635 6.066591 5.120909 4.690668 2.903270 8.386195 7.454314 5.236571 5.233596 6.703534 4.733160 8.854771 7.179208 8.116441 5.931083 2.485792 2.479968 5.737310 5.727318 0.000000 7.296567 6.053575 1.827209 3.742516 4.841816 3.725682 8.243601 7.801872 7.233101 6.395630 5.918645 2.453286 9.573208 8.703782 4.968778 4.317165 7.758260 5.992952 9.973390 8.399704 9.162071 7.134453 1.401912 2.795478 5.596915 4.733513 1.420650 0.000000 6.063700 7.300034 4.119050 3.751071 4.259797 2.879752 7.340560 6.662510 6.533776 5.237667 5.090158 2.462237 8.728636 7.405735 4.325297 4.977296 7.323809 4.584729 9.333148 6.942563 8.716644 5.612572 2.809841 1.397268 4.746449 5.598543 1.429166 2.409340 0.000000 8.533074 8.535136 3.158543 5.768683 2.310967 1.323672 5.766978 5.472486 4.711924 4.108740 3.419373 4.363118 7.080437 6.536795 6.660373 6.662476 5.283004 4.081538 7.467022 6.506547 6.692552 5.429290 3.829629 3.813310 7.093580 7.093162 1.459913 2.532178 2.520882 0.000000 2.954089 4.564876 7.282737 2.109085 9.594374 8.211484 12.498976 11.584843 11.830333 10.224924 10.360511 3.375727 13.901797 11.988515 1.103802 2.561906 12.665565 9.195397 14.621974 11.107594 14.056848 9.703483 4.547827 3.954578 2.170237 3.147089 6.185848 5.789372 5.342421 7.623707 0.000000 2.937944 5.708948 6.753854 2.137712 8.193135 6.810058 10.911136 9.950103 10.322073 8.620512 8.851951 2.714914 12.307580 10.312817 1.104344 3.371093 11.233762 7.556637 13.084124 9.424285 12.598530 8.030654 4.099508 2.661558 2.180246 3.954745 5.067944 5.046307 3.986582 6.419780 1.769117 0.000000 4.570079 2.954512 6.414799 2.110563 9.821224 8.507030 13.078329 12.355621 12.212209 10.934263 10.791779 3.377447 14.467704 12.961553 2.564913 1.103808 12.852507 10.096923 15.013709 12.249786 14.269851 10.837260 3.943145 4.560701 3.152943 2.170105 6.186143 5.336050 5.800995 7.626833 2.297930 3.582980 0.000000 5.712694 2.941820 4.796127 2.137619 8.691668 7.464049 12.089681 11.507539 11.119092 10.075557 9.756681 2.715917 13.450401 12.250421 3.371714 1.104510 11.643771 9.401907 13.887512 11.690126 13.056885 10.306164 2.651550 4.107681 3.959139 2.182141 5.066099 3.982556 5.057270 6.424924 3.580475 4.234525 1.767940 0.000000 14.707947 16.081926 10.647384 13.131670 5.799636 6.860944 2.185594 2.962378 3.462518 4.296748 4.554584 11.818224 1.095698 3.189367 13.558071 14.269229 3.963420 5.433611 2.185541 4.602118 3.457552 5.545007 11.621773 10.762338 13.912069 14.495948 9.193841 10.400860 9.451009 7.942717 14.506989 12.874365 15.192262 14.241742 0.000000 13.289700 14.961890 10.339389 11.961790 5.853772 6.447166 2.950863 2.183494 4.279620 3.466505 4.550132 10.770591 3.182927 1.095512 12.203841 13.172189 5.420139 3.962411 4.596074 2.185305 5.536084 3.455768 10.798649 9.642163 12.693983 13.273248 8.522107 9.765725 8.493151 7.556339 13.062114 11.378198 14.055915 13.341742 2.680612 0.000000 12.689921 13.261755 7.085584 10.525895 2.886536 4.227906 3.462231 4.529425 2.174120 4.297614 2.921450 9.134422 3.962074 5.911992 11.295812 11.429405 1.094341 5.555606 3.460805 6.875772 2.195065 6.728736 8.587195 8.390738 11.443741 11.927784 6.280640 7.236714 7.015383 4.863928 12.326953 10.983997 12.346207 11.063035 5.057738 6.403131 0.000000 8.709733 10.054116 6.042538 6.913690 3.158045 2.506181 4.543750 3.465765 4.313741 2.177213 2.946451 5.718967 5.927169 3.960043 7.258840 8.124903 5.564596 1.093105 6.888799 3.456821 6.738931 2.191504 5.850086 4.628921 7.842574 8.321728 3.750401 5.002081 3.528798 3.319144 8.145976 6.533683 9.005356 8.318096 6.419333 5.055499 5.795244 0.000000 15.905421 16.973722 11.004387 14.130913 6.296363 7.604725 3.424412 4.793243 3.904419 5.777419 5.369098 12.755996 2.179530 5.484342 14.708843 15.172454 3.450593 7.130744 1.095800 6.894642 2.177547 7.603198 12.374714 11.807254 14.940179 15.511536 9.944467 11.049833 10.426727 8.549614 15.713679 14.168305 16.106449 14.969717 2.510572 5.159105 4.361474 7.940330 0.000000 11.882490 13.794121 10.157926 10.821929 6.454651 6.521095 4.789010 3.424877 5.769052 3.910787 5.375279 9.808416 5.482414 2.179624 10.869424 12.064630 7.122181 3.450769 6.891828 1.095931 7.597921 2.176520 10.067339 8.669055 11.491618 12.043261 8.097796 9.286908 7.775063 7.513843 11.607786 9.926637 12.882200 12.425415 5.160680 2.509829 7.926747 4.357210 7.581649 0.000000 15.031453 15.733436 9.489730 13.018550 5.218089 6.597293 3.916137 5.372024 3.420805 5.786668 4.782799 11.625816 3.454070 6.513005 13.742069 13.943492 2.179779 7.186690 2.178164 7.782267 1.095583 8.070980 11.092625 10.824922 13.876012 14.400658 8.762640 9.731771 9.438293 7.331286 14.775621 13.369010 14.865545 13.586993 4.354305 6.588347 2.529279 7.709506 2.499392 8.689841 0.000000 9.554834 11.386406 8.277320 8.367830 5.452595 5.014101 5.375971 3.917785 5.788687 3.425851 4.797612 7.419801 6.518454 3.453145 8.398745 9.614952 7.184603 2.180225 7.785609 2.176912 8.071288 1.095504 7.790226 6.308106 9.097478 9.603121 6.056932 7.179858 5.565313 5.809994 9.119390 7.456571 10.410971 10.032711 6.596443 4.352839 7.699943 2.523527 8.694883 2.498804 9.142034 0.000000 6.794067 3.992479 2.811616 2.737484 6.988768 5.844411 10.363418 9.850273 9.376735 8.438733 8.052290 2.204967 11.700462 10.659712 4.209300 2.586612 9.884957 7.881115 12.110675 10.211856 11.283861 8.880503 1.091919 3.454717 4.988775 2.942744 3.451861 2.147416 3.900921 4.679390 4.726401 4.667411 3.623638 2.065924 12.507177 11.734152 9.322155 6.838395 13.183752 11.011319 11.818786 8.739602 0.000000 3.997727 6.790900 5.714709 2.736830 6.263997 4.899332 9.053273 8.199343 8.397208 6.844033 6.952106 2.202198 10.439025 8.707663 2.589809 4.208655 9.266415 5.929111 11.150941 7.990804 10.627400 6.615580 3.449613 1.093332 2.946722 4.984311 3.453261 3.888373 2.147094 4.667662 3.627260 2.069418 4.729816 4.666715 11.061794 9.782191 9.010734 4.899396 12.233167 8.637394 11.381123 6.256609 4.382030 0.000000 2.432728 6.664122 6.845777 2.805143 8.047006 6.751853 11.055732 10.342439 10.266461 8.993595 8.897637 3.131081 12.403421 10.932607 2.209663 3.909970 10.951557 8.214983 12.976843 10.286054 12.314877 8.949602 4.368181 2.959020 1.099577 5.195351 5.131185 5.182144 4.091243 6.396585 3.105010 2.559808 3.894487 4.285422 13.091119 11.989563 10.541816 7.212129 14.044527 10.936317 12.950346 8.615067 4.961668 2.451518 0.000000 2.432558 5.703571 7.409114 2.800235 9.517536 8.209046 12.667708 11.960882 11.827955 10.579399 10.443880 3.751088 14.029869 12.557912 2.206614 3.244072 12.465974 9.775942 14.573020 11.874320 13.853256 10.502784 4.826964 4.196408 1.100249 4.604356 6.281561 5.949420 5.461989 7.650231 2.524220 3.109195 2.750247 3.659847 14.740343 13.630142 11.987180 8.731876 15.649398 12.504954 14.450170 10.109151 5.047596 3.887510 1.804961 0.000000 6.658789 2.432428 4.781188 2.803764 8.639322 7.413397 11.670717 10.912796 10.894362 9.545411 9.494418 3.124086 13.039294 11.469418 3.905595 2.209229 11.606299 8.702437 13.641284 10.764768 12.986951 9.398974 2.942842 4.365155 5.193714 1.099576 5.115919 4.075100 5.178877 6.394251 3.887914 4.279045 3.104395 2.561223 13.716115 12.537572 11.194645 7.665109 14.719018 11.382586 13.634554 8.997629 2.447278 4.953412 5.608745 5.318495 0.000000 5.696668 2.430879 6.444248 2.800379 9.822840 8.509864 12.745203 11.858247 12.058767 10.501456 10.606161 3.746598 14.139636 12.281861 3.240077 2.207315 12.867031 9.503653 14.837804 11.426084 14.255036 10.034068 4.181497 4.829657 4.602026 1.100319 6.271514 5.447560 5.948932 7.647700 2.743671 3.654277 2.524871 3.110912 14.755156 13.351103 12.510114 8.459798 15.925460 11.935600 14.956532 9.472877 3.884706 5.043056 5.317515 4.720392 1.805117 0.000000 6.322107 8.331783 4.980408 4.641972 3.841356 2.518090 6.634003 5.903406 5.927125 4.519319 4.494561 3.457173 8.014213 6.604859 4.970081 5.956770 6.806315 3.853683 8.682762 6.150077 8.158322 4.859577 3.904910 2.167947 5.253037 6.584190 2.158820 3.396105 1.095195 2.701837 6.004359 4.467581 6.715884 6.093642 8.693213 7.679835 6.609756 2.866921 9.766901 6.984759 8.933468 4.868540 4.995731 2.474587 4.494858 6.065169 6.184764 6.840263 0.000000 9.422613 8.695621 2.681818 6.371029 2.544297 2.114920 5.916793 5.820240 4.766371 4.570373 3.684384 4.985868 7.139243 6.962778 7.410668 7.077649 5.127040 4.750105 7.377920 7.071344 6.500208 6.101518 4.164902 4.682912 7.883678 7.423171 2.206027 2.765503 3.497288 1.100663 8.327484 7.260386 8.081462 6.710218 8.052893 7.925146 4.594177 4.118605 8.428251 8.096773 7.038819 6.557560 4.820995 5.619741 7.228029 8.345940 6.644591 8.073850 3.793007 0.000000 C24H20Cl3N3 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 0 436.63589999999965 AuxInfo=1/0/N:19,20,21,22,13,14,17,18,29,24,25,26,15,16,23,30,27,12,7,8,9,10,28,11,1,2,3,6,5,4/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(19,20)(21,22)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,28.2,29.2/rA:50ClClClNN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s8;s5s9s10;s4;s7;s8;s4;s4;s9;s10;s13;s14;s17s19;s18s20;s12;s12;s1s15;s2s16;;s3s23s27;s24s27;s6s27;s15;s15;s16;s16;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2002774 0.0426717 0.0387021 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 135108 LenC2= 18921 LenP2D= 55898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 1.32D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 328 328 328 328 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2468.90346696740 -2469.02518574951 -0.121718782118 -2469.01170177042 0.013483979090 -2468.63362344714 0.378078323286 -2469.20570599995 -0.572082552813 -2469.22533558980 -0.019629589848 -2469.24645493419 -0.021119344396 -2469.24726290067 -0.000807966474 -2469.24748073605 -0.000217835379 -2469.24750806367 -0.000027327624 -2469.24750712922 0.000000934448 -2469.24750496563 0.000002163590 -2469.24756947254 -0.000064506905 -2469.24760692665 -0.000037454116 -2469.24760634398 0.000000582671 -2469.24760699277 -0.000000648783 -2469.24760700182 -0.000000009057 -2469.24760700464 -0.000000002818 -2469.24760700508 -0.000000000436 -2469.24760700500 0.000000000076 -2469.24760700512 -0.000000000121 -2469.24760701 21 2.459875146796e+03 -1.165442833027e+04 3.802742025803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421102 IEndB= 421102 NGot= 402653184 MDV= 402381583 LenX= 402381583 LenY= 402248646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652316 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= 570000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 2.70D+03 3.23D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 4.43D+02 3.35D+00. 150 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 2.57D+00 1.49D-01. 150 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 1.64D-03 2.15D-03. 124 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 4.29D-07 3.39D-05. 19 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 4.06D-11 3.64D-07. 3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 7.81D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 746 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 415.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 712.445 -0.833 319.973 -13.716 56.772 213.290 1273.439 12.677 634.510 -26.315 163.076 394.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10805.400S 2018-02-15T17:04:20.000+01:00 -100.71447 -100.70487 -100.70436 -14.06287 -14.03410 -14.03306 -9.98338 -9.98259 -9.97646 -9.97620 -9.97345 -9.97311 -9.95198 -9.94763 -9.93581 -9.93089 -9.92784 -9.92674 -9.91905 -9.91613 -9.91590 -9.91434 -9.91249 -9.91222 -9.91116 -9.91091 -9.91054 -9.91034 -9.90825 -9.90789 -9.19354 -9.18349 -9.18298 -7.01921 -7.00927 -7.00878 -7.00560 -7.00527 -6.99565 -6.99538 -6.99514 -6.99485 -0.92483 -0.90851 -0.82680 -0.81744 -0.79465 -0.78834 -0.77801 -0.77094 -0.76718 -0.72677 -0.71578 -0.71113 -0.68898 -0.68435 -0.67747 -0.66230 -0.65199 -0.61757 -0.60253 -0.59838 -0.57687 -0.57010 -0.55734 -0.53742 -0.52964 -0.52102 -0.50952 -0.50094 -0.48541 -0.46830 -0.45310 -0.45103 -0.44769 -0.44731 -0.44116 -0.43018 -0.41842 -0.41264 -0.41001 -0.39907 -0.39831 -0.39503 -0.39293 -0.38655 -0.38218 -0.37850 -0.37600 -0.37406 -0.37361 -0.36762 -0.36487 -0.35582 -0.35337 -0.34001 -0.33061 -0.32698 -0.31866 -0.31837 -0.31681 -0.31100 -0.30176 -0.29641 -0.28471 -0.27990 -0.27321 -0.27249 -0.26920 -0.26860 -0.26366 -0.25314 -0.23831 -0.22983 -0.22377 -0.20022 -0.19435 -0.18527 -0.11258 -0.07498 -0.06223 -0.06071 -0.05022 -0.03741 -0.03245 -0.02683 -0.00459 -0.00328 0.02260 0.05328 0.05408 0.07109 0.07773 0.08445 0.08777 0.09520 0.09747 0.10083 0.10131 0.10859 0.11413 0.12188 0.12263 0.12489 0.12794 0.13150 0.13403 0.13718 0.14111 0.14381 0.15226 0.15851 0.16381 0.16587 0.16876 0.16950 0.18128 0.19116 0.19636 0.20305 0.20384 0.20437 0.20890 0.21279 0.22219 0.22968 0.23461 0.23741 0.24376 0.24536 0.25021 0.25678 0.26102 0.26454 0.27275 0.27447 0.28123 0.28317 0.28438 0.28623 0.29262 0.29570 0.29953 0.30991 0.31159 0.31644 0.32011 0.32520 0.32927 0.33735 0.33871 0.34391 0.34538 0.35125 0.35513 0.35606 0.35909 0.36289 0.36742 0.36842 0.37600 0.37877 0.38105 0.38198 0.38447 0.39041 0.39351 0.39769 0.39975 0.40145 0.40386 0.40729 0.41478 0.41845 0.41957 0.42563 0.42875 0.43233 0.43671 0.44000 0.44796 0.45909 0.46203 0.46694 0.47235 0.47673 0.48715 0.49416 0.50185 0.51007 0.51736 0.52044 0.53617 0.54026 0.54556 0.55595 0.56923 0.58541 0.58952 0.59526 0.59764 0.60228 0.60318 0.61110 0.61540 0.62347 0.63356 0.64410 0.64638 0.65362 0.65647 0.66256 0.66398 0.67919 0.69296 0.69527 0.69911 0.70592 0.71405 0.71746 0.71908 0.74815 0.75133 0.76310 0.77196 0.79168 0.80811 0.81387 0.82582 0.84700 0.85472 0.86857 0.87723 0.90165 0.90519 0.91138 0.92072 0.93173 0.94052 0.94622 0.94960 0.95415 0.96799 0.98085 0.98617 0.99724 0.99859 1.00680 1.01333 1.02539 1.03194 1.04413 1.06583 1.07387 1.08495 1.09436 1.11606 1.12548 1.13286 1.14544 1.15292 1.15428 1.16960 1.18070 1.18842 1.20284 1.21261 1.23031 1.23848 1.24350 1.26811 1.28655 1.30281 1.35203 1.36319 1.43430 1.44443 1.46435 1.47763 1.49046 1.51461 1.55715 5.86861 5.88790 5.88927 5.89048 5.89366 5.90552 5.90831 5.90856 5.92575 8.64381 8.65912 8.84198 22.24703 22.26738 22.44911 22.45941 22.46981 22.51494 22.52842 22.55834 22.56460 22.57400 22.58102 22.59537 22.59692 22.61256 22.63243 22.66292 22.67835 22.70451 22.72389 22.73322 22.74277 22.77652 22.79441 22.80956 31.48516 31.51939 31.56517 217.51749 217.53503 217.74830 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 Cl Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.045936 -0.044309 -0.047648 -0.170387 -0.009370 -0.095615 0.231231 0.232448 0.258198 0.261806 -0.389621 0.485320 -0.401907 -0.409445 -0.387601 -0.393731 -0.435230 -0.395292 -0.232347 -0.229361 -0.233142 -0.253270 -0.337433 -0.373278 -0.585280 -0.584950 0.555156 -0.372450 -0.400264 -0.358258 0.252495 0.252103 0.253526 0.254269 0.246523 0.248667 0.279698 0.283484 0.227404 0.228259 0.230479 0.229740 0.262461 0.239119 0.294182 0.270550 0.295055 0.269912 0.275694 0.268348 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.045936 -0.044309 -0.047648 -0.170387 -0.009370 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.6337 16.2558 19.7102 27.3112 32.5723 39.6104 45.6717 78.7614 89.6321 103.0261 106.9398 117.1470 130.3797 135.1663 156.1597 173.2199 184.1408 188.2527 207.9219 214.7387 230.6781 242.2804 255.9064 276.9388 315.5300 345.4937 369.0133 386.4564 402.5479 407.3686 415.0428 432.9738 435.2343 456.6493 483.1886 499.5880 509.8640 540.2809 551.1443 571.2543 597.4612 607.8575 615.6101 653.4295 662.5705 666.6623 686.1242 707.0792 713.0686 728.1064 749.6190 758.7561 762.0232 784.1949 786.5466 794.4482 804.1705 813.2401 823.5951 841.3722 858.3107 891.6539 901.2706 923.3708 949.7529 958.2568 959.3394 961.8137 973.3311 984.4982 990.3988 992.6804 993.2317 1000.0435 1017.7438 1021.3207 1033.2315 1036.0852 1038.3240 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