Gaussian 09 GINC-KIMIK2123 CBGUSER 000051210 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.27950319999974 0 1 AuxInfo=1/0/N:15,18,23,22,19,9,10,7,8,11,21,16,13,24,20,12,6,14,17,2,5,4,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45SFONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s12;s1s13;s13;s14;s3s16;s17;s19s20;s18;s2s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12140.inp" -scrdir="/scratch/" chk=000051210.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000051210 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 32 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 14 17 24 20 45 6 7 8 9 10 15 11 12 25 9 26 27 10 28 29 30 31 32 33 13 34 35 14 16 17 18 19 36 37 38 20 39 21 23 40 22 41 22 24 42 43 24 44 1.7793 1.786 1.3375 1.3611 0.9726 1.4615 1.468 1.4682 1.468 1.468 1.4615 1.5375 1.5147 1.1016 1.5326 1.0981 1.094 1.5325 1.0956 1.0987 1.0987 1.0969 1.0969 1.0987 1.5176 1.0971 1.1034 1.4048 1.407 1.4069 1.4165 1.4033 1.0956 1.0957 1.096 1.3946 1.0881 1.4121 1.3935 1.0894 1.3939 1.088 1.3896 1.3935 1.0893 1.0866 1.3841 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 20 6 6 7 9 9 10 4 4 4 11 11 12 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 13 13 34 6 6 14 11 11 17 1 1 12 5 5 5 36 36 37 12 12 20 1 1 13 13 13 23 14 14 22 3 3 16 17 17 24 19 19 20 18 18 24 2 2 21 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 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 17 45 7 8 8 10 15 15 11 12 25 12 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 14 16 16 17 18 18 12 19 19 36 37 38 37 38 38 20 39 39 13 21 21 23 40 40 22 41 41 16 22 22 24 42 42 20 43 43 24 44 44 21 23 23 102.8175 108.9297 110.8145 110.8045 110.4375 110.4153 110.805 110.8065 112.5055 113.9485 106.6194 111.7337 104.548 106.7146 110.8895 111.4322 111.7025 109.8066 104.5719 108.1873 110.8547 111.5447 110.9757 106.6232 109.3857 107.2925 110.8541 110.8364 109.7111 109.6607 108.3746 107.3056 110.8369 109.701 110.9135 108.3298 109.6409 107.3184 123.3535 110.593 105.0801 108.7675 103.8325 103.016 122.6097 118.7197 118.6477 128.2021 113.9585 117.8283 122.1999 117.8796 119.8658 110.5311 110.5316 112.2512 106.6599 108.3392 108.3307 121.1021 120.0725 118.8253 126.8599 113.934 119.1806 122.2714 119.757 117.9715 120.649 120.8119 118.539 120.127 120.0033 119.8696 121.6999 120.6948 117.6052 119.8617 119.3035 120.8345 119.4634 120.1962 120.3404 120.0546 120.3941 119.551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 45 45 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 34 34 35 35 6 6 16 16 6 6 14 14 11 11 18 18 11 11 17 17 1 1 12 12 12 12 39 39 1 1 13 13 13 13 40 40 14 14 41 41 3 3 16 16 17 17 42 42 18 18 44 44 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 14 14 17 17 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 12 19 13 21 16 22 11 12 25 11 12 25 9 26 27 9 26 27 10 28 29 10 28 29 7 30 31 7 30 31 8 32 33 8 32 33 36 37 38 36 37 38 13 34 35 13 34 35 13 34 35 14 16 14 16 14 16 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 17 18 17 18 17 18 1 19 1 19 20 39 20 39 1 21 1 21 23 40 23 40 22 41 22 41 3 22 3 22 24 42 24 42 24 44 24 44 20 43 20 43 19 43 19 43 2 23 2 23 2 21 2 21 -63.0922 119.6026 46.5175 -135.3505 -179.9539 -0.1059 51.494 -179.9998 -62.549 174.4547 -57.0391 60.4117 179.8301 57.1843 -63.9551 56.6573 -65.9885 172.8721 -179.8802 61.4649 -58.1139 -56.7015 -175.3565 65.0647 56.7631 -65.2567 176.4199 179.9164 57.8966 -60.4268 -56.8176 -176.4015 65.2183 -179.97 60.4461 -57.9341 177.4527 59.6028 -61.467 -59.6202 -177.4701 61.4602 68.9619 -62.2446 -172.7575 -60.6932 168.1004 57.5874 -175.7375 53.0561 -57.4569 -58.9046 122.8638 69.9932 -108.2384 -176.3005 5.4679 -56.9344 65.7698 -177.3884 66.6491 -170.6467 -53.8049 -177.4765 -54.7723 62.0695 57.0343 177.4369 -65.7424 178.625 -60.9724 55.8483 -65.6589 54.7437 171.5644 5.3828 -175.8681 137.3253 -43.9255 -113.4884 65.2608 3.7577 -178.9891 -178.0094 -0.7563 178.743 -1.1361 0.4404 -179.4387 -2.3618 179.5938 178.9307 0.8863 -179.4483 0.4565 -0.5597 179.345 178.0895 -1.8197 0.7189 -179.1902 179.7775 -0.0706 -0.342 179.8099 -179.0383 1.1249 -0.7501 179.4131 0.0493 -179.9923 -179.8571 0.1013 -0.3425 179.8691 179.5687 -0.2197 -179.8313 -0.0462 0.0171 179.8021 -179.5621 0.231 0.2794 -179.9275 179.9147 0.1223 -0.0436 -179.836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15770 LenP2D= 49090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.10D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00649 0.00745 0.00882 0.00988 0.01087 0.01254 0.01264 0.01375 0.01533 0.01664 0.01785 0.01842 0.02015 0.02034 0.02044 0.02072 0.02093 0.02102 0.02167 0.02183 0.02189 0.02203 0.02205 0.02218 0.02239 0.02253 0.02580 0.02869 0.03841 0.04436 0.04610 0.04901 0.05224 0.05395 0.05532 0.05703 0.06152 0.06178 0.06440 0.07087 0.07315 0.07526 0.07859 0.08868 0.08959 0.09043 0.09082 0.09190 0.09734 0.10105 0.10920 0.12643 0.14081 0.14793 0.15808 0.15834 0.15917 0.15980 0.15997 0.15999 0.16000 0.16004 0.16017 0.16080 0.16158 0.16684 0.17373 0.19752 0.20197 0.20997 0.22309 0.22456 0.22942 0.23518 0.24240 0.24330 0.24489 0.24977 0.25012 0.25225 0.25719 0.27352 0.27982 0.29175 0.29474 0.30493 0.30774 0.32968 0.33330 0.33452 0.33710 0.33824 0.33840 0.33905 0.33996 0.34027 0.34033 0.34109 0.34149 0.34177 0.34181 0.34333 0.34857 0.34879 0.35011 0.35034 0.35058 0.35230 0.35339 0.36231 0.36499 0.36936 0.39488 0.39971 0.40825 0.41385 0.41615 0.43579 0.44763 0.45448 0.45757 0.46026 0.46655 0.47438 0.48827 0.50209 0.52811 0.54366 RFO step: Lambda=-2.18303703D-07. 1 2 3 0.00194366 0.00000289 0.00000000 0.00000133 0.00000074 0.00000074 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 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 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 3.46880 3.47463 2.66656 2.65541 1.86945 2.80866 2.80682 2.80785 2.79789 2.80023 2.78676 2.95633 2.88780 2.12280 2.90510 2.11767 2.08516 2.90276 2.08505 2.11558 2.11711 2.09111 2.09068 2.11659 2.88350 2.08913 2.09354 2.68618 2.66906 2.69034 2.68950 2.67404 2.08820 2.08841 2.11686 2.66876 2.06884 2.68523 2.66308 2.07244 2.66488 2.06917 2.67106 2.64346 2.06827 2.07343 2.65209 2.06544 1.92552 1.93747 1.96325 1.97589 1.92050 1.91980 1.96286 1.96498 1.95658 1.97498 1.92032 1.91460 1.84263 1.84690 1.93003 1.93795 1.90951 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-0.00020 -0.00033 -0.00052 -0.00049 -0.00062 -0.00038 -0.00036 -0.00049 0.00008 0.00009 0.00005 -0.00004 -0.00003 -0.00007 0.00004 0.00005 0.00001 0.00141 0.00196 0.00190 0.00245 0.00168 0.00223 0.00021 0.00037 0.00003 0.00019 -0.00026 -0.00007 -0.00009 0.00010 0.00046 0.00067 -0.00009 0.00012 -0.00033 -0.00043 0.00016 0.00006 0.00003 0.00002 -0.00013 -0.00014 -0.00009 -0.00007 -0.00028 -0.00026 -0.00013 -0.00038 -0.00030 -0.00054 -0.00024 -0.00023 -0.00014 -0.00013 -0.00003 -0.00007 -0.00003 -0.00006 0.00015 0.00019 0.00013 0.00017 0.00017 0.00021 0.00042 0.00046 0.00009 0.00005 0.00008 0.00004 3.46859 3.47448 2.66667 2.65540 1.86937 2.80887 2.80698 2.80810 2.79794 2.80024 2.78675 2.95645 2.88778 2.12273 2.90508 2.11748 2.08509 2.90270 2.08504 2.11552 2.11697 2.09108 2.09061 2.11648 2.88343 2.08902 2.09351 2.68615 2.66907 2.69015 2.68954 2.67400 2.08818 2.08838 2.11672 2.66867 2.06884 2.68526 2.66304 2.07239 2.66495 2.06912 2.67092 2.64340 2.06823 2.07340 2.65201 2.06543 1.92598 1.93744 1.96266 1.97518 1.92025 1.91977 1.96290 1.96491 1.95657 1.97495 1.91999 1.91447 1.84322 1.84685 1.93002 1.93782 1.90961 1.90210 1.89050 1.89279 1.92579 1.90227 1.94356 1.90430 1.90003 1.88714 1.93148 1.94794 1.89926 1.89234 1.90640 1.88553 1.92798 1.89754 1.94759 1.90744 1.89420 1.88839 2.06207 1.89428 1.86264 1.87362 1.91717 1.84237 2.14802 2.06536 2.06689 2.20416 2.03237 2.04604 2.18642 1.99513 2.09661 1.91384 1.91430 1.97938 1.88493 1.88459 1.88425 2.11740 2.09729 2.06845 2.24524 1.93315 2.10341 2.15321 2.06051 2.06946 2.11313 2.08318 2.08683 2.03656 2.14953 2.09708 2.08289 2.11397 2.08628 2.07499 2.09532 2.11275 2.04157 2.13316 2.10846 2.06673 2.07721 2.13922 -0.81053 2.43906 0.35470 -2.84415 -3.14006 0.00554 1.04709 -3.05972 -0.99825 -3.04679 -0.87042 1.19105 -3.06517 1.10433 -0.98425 0.99910 -1.11459 3.08002 3.06439 0.97367 -1.10675 -1.00688 -3.09760 1.10517 1.00677 -1.10236 3.10165 -3.07128 1.10278 -0.97641 -1.01502 -3.10796 1.09383 3.06416 0.97122 -1.11017 3.08931 1.02217 -1.08580 -1.01327 -3.08041 1.09480 0.66730 -1.46929 2.83581 -1.54217 2.60442 0.62633 2.75810 0.62151 -1.35658 -1.09976 2.12518 1.09928 -1.95897 3.07986 0.02160 -1.00431 1.13752 -3.09491 1.13043 -3.01093 -0.96017 -3.09674 -0.95492 1.09585 1.01992 3.10690 -1.12046 3.10942 -1.08680 0.96903 -1.11788 0.96909 3.02492 0.72568 -2.45514 2.87269 -0.30814 -1.41556 1.68680 0.18073 -3.07468 -3.04428 -0.01650 3.08647 -0.06605 0.02428 -3.12824 -0.09672 3.10702 3.08438 0.00494 -3.11111 0.03152 -0.00508 3.13755 3.03657 -0.11525 -0.00310 3.12826 3.13310 -0.01236 0.00226 3.13998 -3.08901 0.06277 0.00068 -3.13072 -0.00054 -3.13987 3.14002 0.00068 0.01525 3.14013 -3.11609 0.00879 3.12984 0.00514 -0.00762 -3.13232 -3.14005 -0.00676 -0.00848 3.12480 3.13986 0.00662 -0.00396 -3.13719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000018 0.008053 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.607749e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 14 17 24 20 45 6 7 8 9 10 15 11 12 25 9 26 27 10 28 29 30 31 32 33 13 34 35 14 16 17 18 19 36 37 38 20 39 21 23 40 22 41 22 24 42 43 24 44 1.8356 1.8387 1.4111 1.4052 0.9893 1.4863 1.4853 1.4859 1.4806 1.4818 1.4747 1.5644 1.5282 1.1233 1.5373 1.1206 1.1034 1.5361 1.1034 1.1195 1.1203 1.1066 1.1063 1.12 1.5259 1.1055 1.1079 1.4215 1.4124 1.4237 1.4232 1.415 1.105 1.1051 1.1202 1.4122 1.0948 1.421 1.4092 1.0967 1.4102 1.095 1.4135 1.3989 1.0945 1.0972 1.4034 1.093 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 20 6 6 7 9 9 10 4 4 4 11 11 12 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 13 13 34 6 6 14 11 11 17 1 1 12 5 5 5 36 36 37 12 12 20 1 1 13 13 13 23 14 14 22 3 3 16 17 17 24 19 19 20 18 18 24 2 2 21 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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110.7695 120.5128 123.3799 118.0526 118.5674 121.0769 119.3492 119.5714 116.6796 123.1665 120.1535 119.3487 121.1101 119.5385 118.8866 120.0595 121.0468 116.9688 122.2247 120.8063 118.4151 119.019 122.5642 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 45 45 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 34 34 35 35 6 6 16 16 6 6 14 14 11 11 18 18 11 11 17 17 1 1 12 12 12 12 39 39 1 1 13 13 13 13 40 40 14 14 41 41 3 3 16 16 17 17 42 42 18 18 44 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 14 14 17 17 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 12 19 13 21 16 22 11 12 25 11 12 25 9 26 27 9 26 27 10 28 29 10 28 29 7 30 31 7 30 31 8 32 33 8 32 33 36 37 38 36 37 38 13 34 35 13 34 35 13 34 35 14 16 14 16 14 16 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 17 18 17 18 17 18 1 19 1 19 20 39 20 39 1 21 1 21 23 40 23 40 22 41 22 41 3 22 3 22 24 42 24 42 24 44 24 44 20 43 20 43 19 43 19 43 2 23 2 23 2 21 2 -46.5132 139.6841 20.4334 -162.8365 -179.9002 0.3302 59.8251 -175.4659 -57.3353 -174.6571 -49.9481 68.1825 -175.5354 63.3404 -56.3155 57.2383 -63.8859 176.4582 175.4928 55.6938 -63.5067 -57.6854 -177.4844 63.3151 57.6792 -63.1656 177.6987 -175.9712 63.184 -55.9517 -58.1581 -178.0812 62.6597 175.561 55.6379 -63.6213 176.9943 58.5486 -62.225 -58.0629 -176.5086 62.7179 38.298 -84.105 162.5687 -88.3039 149.2932 35.9668 158.0938 35.6908 -77.6355 -62.9805 121.7841 63.0233 -112.2121 176.4678 1.2324 -57.5298 65.1865 -177.3064 64.7984 -172.4854 -54.9782 -177.4083 -54.692 62.8151 58.4327 178.0066 -64.2006 178.1588 -62.2674 55.5254 -64.0521 55.5217 173.3146 41.4979 -140.7816 164.4838 -17.7956 -81.2021 96.5185 10.3426 -176.1878 -174.426 -0.9565 176.8565 -3.7805 1.3965 -179.2405 -5.5683 177.9809 176.7271 0.2762 -178.2342 1.8308 -0.3 179.7651 173.981 -6.6048 -0.1703 179.244 179.5187 -0.7044 0.1455 179.9224 -176.9798 3.6181 0.0558 -179.3462 -0.0172 -179.8884 179.9175 0.0463 0.8759 179.92 -178.5371 0.507 179.3179 0.2835 -0.4441 -179.4784 -179.9212 -0.3998 -0.5097 179.0117 179.8955 0.3769 -0.2314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 323.27950319999974 AuxInfo=1/0/N:15,18,23,22,19,9,10,7,8,11,21,16,13,24,20,12,6,14,17,2,5,4,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45SFONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s12;s1s13;s13;s14;s3s16;s17;s19s20;s18;s2s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041341 0.000000 5.939530 9.771563 0.000000 3.156548 7.013047 5.901676 0.000000 5.455708 9.113570 8.081187 2.891189 0.000000 3.178827 6.752250 4.901327 1.461499 4.245046 0.000000 4.282110 7.285339 7.117173 1.468006 2.470926 2.411595 0.000000 3.901696 8.309870 5.645839 1.468156 2.470644 2.411574 2.411576 0.000000 4.940582 7.942943 8.256804 2.471476 1.467978 3.774730 1.532559 2.857225 0.000000 4.613653 8.890762 7.028398 2.471071 1.467955 3.774391 2.857031 1.532548 2.411064 0.000000 3.425368 5.675067 5.776189 2.494044 5.157050 1.537536 2.843771 3.793997 4.281310 4.963025 0.000000 2.793399 6.898104 3.679648 2.495524 5.197673 1.514740 3.787888 2.912259 4.966996 4.336025 2.526510 0.000000 2.860674 4.168073 6.539460 3.285426 5.872447 2.689446 3.671733 4.664604 4.840290 5.629865 1.517645 3.231437 0.000000 1.779297 6.218119 4.162298 3.124114 5.725162 2.561491 4.494221 3.561128 5.455576 4.715971 3.218017 1.404760 3.276851 0.000000 6.437325 9.923483 9.376208 4.245692 1.461487 5.653252 3.774269 3.774092 2.411424 2.411427 6.500528 6.538686 7.061040 6.912841 0.000000 4.083294 8.047623 2.388113 3.584221 6.019707 2.514457 4.779302 3.622259 5.989505 5.114004 3.504903 1.407043 4.398730 2.418333 7.386683 0.000000 1.785963 3.665437 6.626483 3.540447 6.031187 3.239925 4.227910 4.751949 5.121953 5.561293 2.631250 3.334997 1.406883 2.786666 7.087246 4.623283 0.000000 4.128824 3.625506 7.603237 4.514786 6.894066 3.908274 4.570222 5.946389 5.697367 6.849859 2.460858 4.537967 1.416547 4.614683 8.028075 5.569996 2.417975 0.000000 2.733212 6.865421 3.652614 4.443351 6.885742 3.839259 5.855052 4.617500 6.763425 5.725087 4.487557 2.430231 4.464506 1.403330 8.014366 2.778249 3.837219 5.694407 0.000000 4.578663 8.549297 1.361079 4.778670 7.133079 3.809924 6.075071 4.669257 7.199098 6.059855 4.695172 2.439703 5.337665 2.801224 8.426460 1.394648 5.318137 6.486211 2.408946 0.000000 2.688825 2.365968 7.748282 4.862899 7.136642 4.646208 5.415153 6.063364 6.141620 6.718894 3.884269 4.676789 2.431142 3.929875 8.050714 5.911433 1.412066 2.756771 4.714115 6.453057 0.000000 4.044791 8.016769 2.382270 5.126853 7.514686 4.327257 6.528947 5.089583 7.534071 6.327313 5.096224 2.813552 5.364727 2.430375 8.708603 2.409674 4.995440 6.539810 1.393918 1.389635 5.939385 0.000000 4.594050 2.361766 8.587051 5.611350 7.876854 5.134084 5.689694 7.032813 6.631644 7.813471 3.780293 5.593841 2.460961 5.378622 8.887743 6.670157 2.818137 1.393493 6.311648 7.435254 2.400006 7.276798 0.000000 4.021309 1.337534 8.651990 5.754619 7.983419 5.433353 6.049425 7.081912 6.826595 7.755121 4.338206 5.650583 2.830625 5.097890 8.896760 6.815912 2.450257 2.398924 5.891801 7.420755 1.393509 7.013610 1.384080 0.000000 4.259704 7.681080 4.761220 2.066530 4.358958 1.101630 2.635068 2.616903 4.041314 4.029562 2.104409 2.113733 3.529225 3.421428 5.818578 2.516418 4.276861 4.560238 4.542537 3.910422 5.668235 4.737587 5.882748 6.347402 0.000000 5.150030 8.088957 7.064251 2.130514 2.778005 2.665150 1.098149 2.732519 2.166844 3.310128 3.135420 4.093576 4.268920 5.060828 4.116964 4.816725 5.035747 5.055800 6.371277 6.178720 6.273395 6.846507 6.291312 6.818587 2.414171 0.000000 4.269458 6.478614 7.613574 2.130646 3.366874 2.720514 1.094006 3.374945 2.095053 3.818162 2.524091 4.133198 3.080090 4.714754 4.503018 5.230380 3.785973 3.737597 6.116493 6.518612 4.830758 6.893434 4.802632 5.268395 3.089542 1.775596 0.000000 3.583698 8.371989 4.967844 2.130038 3.387020 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3.445579 5.180469 2.172582 8.586539 3.898940 4.356119 6.499895 1.094959 3.424862 5.160477 2.170629 7.089133 6.473730 5.565276 7.313027 6.884119 4.487145 6.086260 7.150823 8.486059 6.687069 5.868413 6.258228 4.889080 8.876035 9.510117 8.458962 4.993482 7.254952 0.000000 2.753135 2.625875 8.693203 5.073910 6.676097 5.334544 5.681902 5.983143 5.873329 6.151980 4.820674 5.406385 3.467168 4.496367 7.348737 6.753560 2.196391 3.890699 5.271641 7.294154 1.094481 6.658517 3.437253 2.159703 6.433759 6.753693 5.316330 5.866204 7.024608 4.987597 6.623551 7.047933 5.324253 5.589340 5.205408 8.118748 7.970776 6.787977 7.555235 4.987355 4.999720 0.000000 4.912447 9.679710 2.758216 6.274357 8.543332 5.479110 7.710833 6.114879 8.657465 7.271032 6.153271 3.953601 6.720556 3.451048 9.724866 3.449619 6.300470 8.075488 2.177747 2.191218 7.356139 1.097212 8.941449 8.584746 5.853529 8.021246 8.058479 5.150415 6.418795 8.669748 9.683337 7.450298 7.195362 7.106257 5.653418 9.839733 10.635706 9.841408 4.341454 8.592080 2.500171 7.372655 0.000000 5.763045 2.664108 10.342268 5.952272 7.425152 5.980874 5.593355 7.369249 6.019972 7.685607 4.703241 6.894249 3.488019 6.802673 8.176764 8.124292 3.944189 2.196191 7.968725 9.125813 3.444120 9.065734 1.092986 2.176094 6.650760 6.364953 4.581098 7.804959 8.050913 5.440215 6.133316 8.788480 7.320811 4.596541 5.184863 9.221547 8.263110 7.906902 8.461468 2.516788 8.157955 4.330345 9.986455 0.000000 6.488922 11.212459 0.989270 6.732425 8.889728 5.759869 8.000069 6.434532 9.106434 7.769492 6.606634 4.443081 7.617564 4.709716 10.170611 3.241441 7.604341 8.917858 3.942388 1.987447 8.868327 2.546404 10.028430 9.966092 5.663523 7.974042 8.439488 5.641129 6.316559 9.405208 10.021540 7.833726 8.034692 7.308737 6.055805 10.193035 10.977767 10.540670 3.555710 9.172252 4.671897 9.109296 2.404808 11.016402 0.000000 0.2500475 0.1778313 0.1253343 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= 273 274 275 275 276 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15843 LenP2D= 49307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.87D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1417.42086187885 -1417.52856449915 -0.107702620295 -1417.76367622559 -0.235111726448 -1417.76529269682 -0.001616471230 -1417.79020180141 -0.024909104588 -1417.79151535649 -0.001313555073 -1417.79159250130 -0.000077144814 -1417.79160973492 -0.000017233624 -1417.79161299406 -0.000003259136 -1417.79148012780 0.000132866262 -1417.79148084405 -0.000000716255 -1417.79148066488 0.000000179170 -1417.79148101814 -0.000000353256 -1417.79148102660 -0.000000008464 -1417.79148102753 -0.000000000923 -1417.79148102766 -0.000000000138 -1417.79148102773 -0.000000000067 -1417.79148102770 0.000000000035 -1417.79148103 18 1.413119943743e+03 -7.824699714689e+03 2.743940018742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 4160749568 MDV= 3270244459 LenX= 3270244459 LenY= 3270159918 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56961834e-01 -6.94690942e-01 -3.01299287e-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 16 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004081600 0.011056824 0.027049016 0.045484897 0.011902730 0.023636965 -0.016054924 -0.012193126 -0.024254137 0.003644850 0.003437399 0.008640788 -0.006913779 0.002176168 -0.004309212 0.008095051 0.003093557 -0.001923129 0.000723067 0.014904291 0.013994988 -0.003645058 0.007534206 0.013886355 -0.004523896 -0.006591499 -0.008952516 -0.001636101 -0.006076343 -0.009261046 0.007360216 -0.015717766 -0.007464351 -0.004121514 -0.002953251 -0.004890689 -0.006576147 0.005816050 -0.007851571 -0.003136698 -0.008734291 -0.001714236 -0.008716066 0.001594625 -0.006590449 -0.002393516 0.007138364 -0.009334757 0.015037630 0.006120859 -0.004535840 -0.001735038 -0.001395985 0.002999572 0.002492917 -0.000162058 0.005834625 0.005514372 0.011689826 0.004902563 0.004086281 0.000357641 0.012330584 0.006313395 -0.001239498 0.014491286 0.009807262 0.006012415 -0.018003048 -0.045272742 -0.011845601 -0.011682482 -0.005835285 -0.006457746 -0.013502067 -0.007961323 -0.001435270 -0.011644706 0.007285533 -0.002579720 -0.001386134 0.005530465 -0.005812308 0.001245131 -0.008514746 -0.002376490 -0.010616448 0.009670904 0.001547905 0.009650692 -0.002616837 0.005198637 -0.003473648 -0.006679487 -0.000323396 0.000671493 0.008488011 0.000311344 0.010748218 -0.002465378 0.004765985 -0.000401900 -0.001612664 -0.005441850 -0.004055275 -0.005183968 -0.003251043 0.002225534 0.000870050 0.005163912 -0.003867652 0.006372632 0.004712455 0.012916628 -0.002893631 0.000548129 -0.004046398 -0.002708663 0.000110822 -0.004501714 0.003697829 0.002709235 0.003339348 -0.001215389 -0.002634344 0.004245639 0.000551764 -0.007527194 0.003369973 0.005562167 0.002381740 -0.002801351 -0.000094847 -0.015536339 0.004885357 0.045484897 0.009658800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1417.81445341630 -1417.81447180018 -0.000018383875 -1417.81447154791 0.000000252264 -1417.81447197721 -0.000000429299 -1417.81447199195 -0.000000014734 -1417.81447199647 -0.000000004518 -1417.81447199693 -0.000000000463 -1417.81447199690 0.000000000026 -1417.81447199687 0.000000000033 -1417.81447200 9 1.411683830890e+03 -7.803936954702e+03 2.734437276814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 4160749568 MDV= 3270244459 LenX= 3270244459 LenY= 3270159918 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.096304 -24.269054 -18.802895 -13.988457 -13.982003 -9.988007 -9.979045 -9.950087 -9.942450 -9.941981 -9.929265 -9.927021 -9.922719 -9.921758 -9.917177 -9.916967 -9.914698 -9.913738 -9.913182 -9.911536 -9.910912 -9.909887 -9.909668 -9.904927 -7.697739 -5.721431 -5.715481 -5.706861 -1.096659 -0.980631 -0.856967 -0.823311 -0.799705 -0.792029 -0.731353 -0.726677 -0.702183 -0.691887 -0.682937 -0.668708 -0.642781 -0.625116 -0.598977 -0.571370 -0.568653 -0.559970 -0.559188 -0.538390 -0.526472 -0.491582 -0.485699 -0.474407 -0.453327 -0.448692 -0.441666 -0.424937 -0.416579 -0.413941 -0.406723 -0.405782 -0.400962 -0.395572 -0.389878 -0.387359 -0.382986 -0.377376 -0.370362 -0.361699 -0.356400 -0.348231 -0.345805 -0.342069 -0.331413 -0.328403 -0.323542 -0.316059 -0.312809 -0.306683 -0.304159 -0.301105 -0.299915 -0.286407 -0.284777 -0.278576 -0.259862 -0.236664 -0.223987 -0.215175 -0.182864 -0.162482 -0.157092 -0.053631 -0.049626 -0.045273 -0.033897 0.014341 0.017736 0.026812 0.062078 0.072708 0.076741 0.081641 0.091538 0.092507 0.099217 0.108410 0.110082 0.115808 0.122698 0.125686 0.132190 0.135666 0.141699 0.145324 0.148297 0.152600 0.155093 0.158566 0.159707 0.164964 0.169703 0.176734 0.180371 0.184283 0.186119 0.192243 0.196072 0.199287 0.207266 0.212376 0.218010 0.221616 0.224671 0.233227 0.238388 0.253101 0.255745 0.259137 0.268160 0.277451 0.281155 0.281497 0.289491 0.292408 0.306862 0.308368 0.314343 0.318995 0.326404 0.334079 0.338517 0.340822 0.344308 0.346883 0.348216 0.356953 0.357903 0.364082 0.364145 0.369982 0.375573 0.376609 0.384381 0.386497 0.392211 0.396924 0.402517 0.410831 0.416072 0.420559 0.425478 0.429358 0.433055 0.439161 0.446715 0.448221 0.458544 0.467339 0.470722 0.482170 0.500730 0.505627 0.510723 0.522186 0.527318 0.537832 0.548722 0.557759 0.565972 0.580789 0.591803 0.603067 0.608743 0.615075 0.629219 0.635051 0.646625 0.668918 0.685775 0.692697 0.695667 0.699036 0.707297 0.729437 0.744051 0.756760 0.766903 0.794530 0.799408 0.835576 0.846094 0.858523 0.867272 0.880807 0.891725 0.899765 0.906510 0.917032 0.929295 0.938724 0.946100 0.948896 0.952468 0.957302 0.969322 0.982163 0.993317 1.005686 1.008651 1.022215 1.034327 1.042184 1.043391 1.070381 1.079354 1.089776 1.096500 1.107759 1.129756 1.142134 1.155692 1.160095 1.167877 1.176649 1.192669 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22733 0.97837 1.00612 1.08289 0.86494 1.80265 1.79644 1.79627 0.21005 0.21078 0.21133 0.75616 0.67971 0.67114 0.69563 0.50083 0.59350 1.13098 0.86133 1.02547 0.91692 1.26157 1.31623 1.33865 0.43551 0.46134 0.46070 1.13231 0.85944 0.94880 0.89902 1.24459 1.00236 1.20711 0.47759 0.22265 0.43994 1.15940 0.83082 0.82774 0.79428 1.02931 0.90262 1.07632 0.18116 0.06975 0.23090 1.15941 0.83090 0.83475 0.73060 1.02886 0.90766 1.07233 0.18622 0.06072 0.24852 1.17436 0.81392 0.72464 0.64740 0.88094 0.83168 0.87950 0.10234 -0.00707 0.11844 1.17431 0.81411 0.73053 0.63820 0.94805 0.81798 0.87262 0.16426 0.04310 0.15172 1.17431 0.81413 0.73111 0.63934 0.81912 0.91689 0.90287 0.08415 0.12212 0.14316 1.17433 0.81415 0.73126 0.63607 0.82614 0.90423 0.90109 0.11173 0.14107 0.15530 1.17433 0.81415 0.73105 0.63769 0.94192 0.81654 0.87343 0.21338 0.04716 0.14885 1.17426 0.81408 0.71980 0.69926 0.85524 0.92721 0.89436 0.09383 0.25320 0.20602 1.17439 0.81380 0.75404 0.39797 0.80843 0.90401 0.87016 -0.01171 -0.10245 -0.23289 1.17437 0.81395 0.75212 0.38233 0.85023 0.84483 0.88954 0.04051 -0.00957 -0.39616 1.17436 0.81381 0.73113 0.72468 0.83769 0.86245 0.88665 0.22452 0.08603 0.05643 1.17430 0.81432 0.73524 0.68142 0.91909 0.85502 0.90101 0.19926 0.14363 0.19103 1.17431 0.81400 0.74719 0.56447 0.84402 0.89631 0.89894 0.24567 0.16437 0.25509 1.17444 0.81379 0.73778 0.74802 0.83221 0.82400 0.90428 0.14707 0.16735 -0.03919 1.17440 0.81403 0.75318 0.54729 0.84315 0.83722 0.93027 0.14475 0.14346 0.20954 1.17439 0.81402 0.75388 0.53101 0.82705 0.89008 0.89299 0.17130 -0.04122 0.20562 1.17446 0.81400 0.77473 0.31597 0.80531 0.84085 0.88253 0.11060 -0.01247 -0.01346 1.17429 0.81408 0.74565 0.55635 0.84993 0.85101 0.94496 0.15540 0.13777 0.21246 1.17432 0.81413 0.74301 0.56019 0.84146 0.92148 0.87363 0.19420 0.17552 0.11648 1.17432 0.81414 0.74733 0.54776 0.87141 0.86989 0.89762 0.19413 0.21243 0.07420 1.17453 0.81397 0.78037 0.32764 0.77434 0.82029 0.89129 0.09033 0.07436 -0.08121 0.51409 0.28544 0.50979 0.30253 0.51808 0.25986 0.51516 0.25998 0.50991 0.30107 0.50847 0.29707 0.51540 0.28064 0.51538 0.28087 0.50845 0.29637 0.51653 0.25150 0.50929 0.23820 0.51320 0.26533 0.51322 0.26545 0.50867 0.30272 0.51134 0.22111 0.51612 0.24962 0.51344 0.23341 0.50831 0.21714 0.51242 0.26063 0.50987 0.23380 0.48430 0.15801 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 S F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.174794 -0.208698 -0.433790 -0.102319 -0.059971 -0.166151 -0.354876 -0.347196 -0.395390 -0.398503 -0.637248 0.624256 0.657853 -0.397737 -0.614315 -0.604360 -0.309748 -0.397300 -0.219119 0.307482 -0.441911 -0.414417 -0.403232 0.334091 0.200469 0.187673 0.222060 0.224853 0.189022 0.194463 0.203966 0.203754 0.195179 0.231972 0.252511 0.221468 0.221335 0.188608 0.267549 0.234261 0.253145 0.274544 0.226949 0.256333 0.357690 0.00000 -6.38148266e-01 -9.79777090e-01 -3.75344286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6220 -2.4903 -0.9540 3.1214 -161.5372 -128.3706 -143.3636 -2.4515 -9.7729 -11.6573 -17.1134 16.0532 1.0602 -2.4515 -9.7729 -11.6573 17.8114 -166.4833 -39.4386 -27.9552 -22.8348 -13.9904 27.2389 2.3039 22.7445 -18.0558 -4979.7743 -4524.1001 -1271.3949 -441.7987 -264.3097 -180.2064 -326.8952 -59.4535 -75.8482 -1789.5440 -982.0788 -1188.8680 -89.3441 -169.8819 -121.3470 0 -1417.814472 4.56E-9 2.89E-5 -12.7234257,11.9351611,0.7882645,-1.8226191,-7.2659431,-8.6669473 C01 [X(C19H21F1N2O1S1)] -0.6381483 -0.9797771 -0.3753443 @ 0.000014445 -0.000016314 -0.000068108 0.000020430 0.000013156 -0.000000718 0.000005535 -0.000025366 0.000038931 0.000111001 0.000041444 0.000034861 -0.000011178 0.000005935 0.000010391 -0.000021720 -0.000005584 -0.000071305 0.000002830 0.000003148 -0.000088555 -0.000078719 -0.000027866 -0.000023160 0.000015380 -0.000004700 0.000002056 0.000020046 -0.000010170 0.000035391 -0.000058495 0.000018915 -0.000023718 0.000010555 0.000014413 0.000041767 0.000054944 -0.000030583 0.000076319 -0.000015192 0.000014965 0.000030506 0.000031087 -0.000004051 0.000036921 0.000004697 -0.000010806 0.000024267 -0.000039299 -0.000044030 -0.000054144 0.000013614 0.000041194 -0.000050032 0.000039487 0.000047359 0.000022512 0.000013303 0.000026353 -0.000006436 0.000017978 0.000010174 0.000021779 -0.000048951 -0.000030330 -0.000060562 -0.000017758 -0.000018462 0.000032451 -0.000037662 -0.000029342 -0.000027884 -0.000034040 0.000000417 0.000031758 0.000006141 0.000011888 0.000056087 -0.000042572 0.000010260 0.000014399 0.000006683 -0.000001006 0.000017767 0.000019606 -0.000007303 0.000000100 -0.000020290 -0.000003522 -0.000031198 0.000004564 -0.000000227 0.000015175 0.000017952 -0.000013927 -0.000000415 -0.000020409 0.000012876 -0.000013847 0.000030325 -0.000024413 0.000013491 0.000011680 0.000016258 0.000010691 -0.000000905 0.000008895 0.000004029 -0.000009918 -0.000010455 0.000009769 -0.000019221 -0.000010262 -0.000020880 -0.000001762 -0.000007481 -0.000001862 0.000000114 0.000000602 0.000007858 -0.000007766 -0.000010268 -0.000012499 0.000001791 0.000018011 -0.000011840 0.000013676 0.000009528 0.000001379 -0.000004417 -0.000004447 -0.000008095 0.000002407 0.000025122 -0.000015395 323.27950319999974 AuxInfo=1/0/N:15,18,23,22,19,9,10,7,8,11,21,16,13,24,20,12,6,14,17,2,5,4,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45SFONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s12;s1s13;s13;s14;s3s16;s17;s19s20;s18;s2s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000051210 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21FN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.27950319999974 0 1 AuxInfo=1/0/N:15,18,23,22,19,9,10,7,8,11,21,16,13,24,20,12,6,14,17,2,5,4,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45SFONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s12;s1s13;s13;s14;s3s16;s17;s19s20;s18;s2s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13427.inp" -scrdir="/scratch/" chk=000051210-Freq.chk nprocshared=8 mem=31GB #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 000051210 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 32 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000099 0.062462 0.017948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534338e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2240.0012987768 290 672 290 91 91 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 45 45 45 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 0 323.27950319999974 AuxInfo=1/0/N:15,18,23,22,19,9,10,7,8,11,21,16,13,24,20,12,6,14,17,2,5,4,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45SFONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s12;s1s13;s13;s14;s3s16;s17;s19s20;s18;s2s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087201 0.000000 6.052875 10.695869 0.000000 3.316262 6.457739 5.928238 0.000000 5.496147 7.762746 8.108164 2.907049 0.000000 3.331619 6.721248 4.918749 1.486281 4.315824 0.000000 4.511034 6.508354 7.133163 1.485306 2.482329 2.470582 0.000000 3.926758 7.637236 5.674313 1.485851 2.479334 2.481422 2.434368 0.000000 5.074783 6.604674 8.286066 2.484938 1.480579 3.824631 1.537312 2.875914 0.000000 4.553397 7.705523 7.071798 2.480618 1.481816 3.827704 2.875113 1.536075 2.426600 0.000000 3.483703 5.760868 5.814379 2.531069 5.263253 1.564422 2.995025 3.871132 4.369166 5.003293 0.000000 2.898807 7.233633 3.711556 2.516091 5.218081 1.528156 3.840916 2.917821 5.000506 4.328894 2.528701 0.000000 2.945615 4.240421 6.923320 2.980993 5.408574 2.651283 3.340108 4.395502 4.334764 5.181275 1.525884 3.406413 0.000000 1.835608 6.640455 4.226774 3.185785 5.747857 2.593491 4.595220 3.563433 5.518891 4.689004 3.164075 1.421468 3.454967 0.000000 6.504743 8.298854 9.431677 4.301880 1.474691 5.750212 3.811482 3.809977 2.456695 2.459469 6.620616 6.592218 6.577318 6.977172 0.000000 4.176154 8.591158 2.398131 3.598340 6.051729 2.525723 4.806905 3.647587 6.018909 5.140818 3.539742 1.412403 4.664685 2.434543 7.445789 0.000000 1.838698 3.715349 7.035040 3.282141 5.529598 3.240839 3.972018 4.447743 4.641061 5.042418 2.632012 3.524555 1.423668 3.015769 6.558033 4.892611 0.000000 4.204799 3.692759 8.201936 4.029574 6.046941 3.827228 3.905005 5.499485 4.747019 6.115043 2.507493 4.768281 1.423221 4.869158 7.090312 5.956716 2.430272 0.000000 2.740696 7.583314 3.743252 4.518686 6.918725 3.880675 5.962897 4.633293 6.840970 5.714892 4.440078 2.458016 4.736371 1.415043 8.090073 2.804141 4.167939 6.116083 0.000000 4.648499 9.340669 1.405185 4.819628 7.170234 3.840927 6.127919 4.697626 7.248710 6.088156 4.721347 2.462269 5.683754 2.823613 8.493399 1.412245 5.679053 7.016748 2.431525 0.000000 2.693127 2.413827 8.359831 4.454039 6.247998 4.620602 4.927165 5.562669 5.283047 5.867040 3.913225 4.915134 2.469863 4.240259 7.047337 6.282858 1.420962 2.796525 5.220741 6.984345 0.000000 4.084000 8.898793 2.479031 5.202917 7.559964 4.382113 6.627169 5.122108 7.613608 6.345314 5.100028 2.856432 5.723356 2.459894 8.789602 2.449025 5.389457 7.095075 1.410192 1.413463 6.537728 0.000000 4.672838 2.425304 9.372606 5.043799 6.721039 5.059779 4.880799 6.448205 5.386413 6.826361 3.840320 5.885730 2.493691 5.730330 7.556779 7.153276 2.851252 1.409240 6.898334 8.122052 2.457595 8.019540 0.000000 4.029762 1.411085 9.401575 5.178074 6.779805 5.339355 5.288787 6.434387 5.599855 6.678963 4.350085 5.902301 2.829426 5.429665 7.508356 7.249698 2.434010 2.397793 6.477173 8.066383 1.398860 7.737162 1.403426 0.000000 4.430309 7.674270 4.731549 2.148120 4.552361 1.123337 2.717116 2.818168 4.164265 4.230132 2.157085 2.129105 3.517161 3.459641 6.026351 2.510227 4.306680 4.497719 4.582827 3.921766 5.673745 4.781324 5.824755 6.279038 0.000000 5.403355 7.526178 7.050507 2.157983 2.769507 2.779009 1.120624 2.738824 2.177265 3.314859 3.435014 4.167948 4.133962 5.176271 4.108775 4.849854 4.929879 4.639374 6.481703 6.224815 5.965950 6.939507 5.730252 6.282037 2.549046 0.000000 4.555204 5.781392 7.576292 2.124338 3.421580 2.691086 1.103421 3.392067 2.155667 3.857875 2.580699 4.144642 2.700006 4.807714 4.604452 5.199202 3.579124 2.953401 6.217604 6.526392 4.426904 6.968753 3.944374 4.550434 3.019912 1.804317 0.000000 3.491863 7.822552 4.979450 2.119544 3.426690 2.693790 3.388979 1.103364 3.865376 2.164964 4.123598 2.502746 4.626571 2.906283 4.614862 3.145531 4.443715 5.890017 3.760012 3.947598 5.584604 4.214790 6.808544 6.635693 3.159474 3.748479 4.222159 0.000000 4.903427 8.573109 5.489687 2.161710 2.756769 2.798182 2.738569 1.119517 3.305787 2.173563 4.266935 3.295964 5.074373 4.241371 4.096287 3.643607 5.345219 6.114046 5.220050 4.746758 6.531037 5.442604 7.182926 7.324846 2.672610 2.565747 3.756147 1.799751 0.000000 4.591966 5.686609 8.644807 2.765509 2.160757 4.110780 2.169599 3.312534 1.120328 2.733821 4.449110 5.159518 4.034646 5.398034 2.774218 6.343161 4.084019 4.392250 6.708913 7.488627 4.485289 7.654240 4.783580 4.796135 4.699246 3.094475 2.439102 4.109748 4.017289 0.000000 6.077802 6.983023 9.164017 3.435502 2.115079 4.631603 2.169799 3.866216 1.106570 3.383232 5.001491 5.931727 4.966401 6.531245 2.668452 6.896290 5.435355 5.104311 7.879278 8.182657 5.970708 8.624573 5.676231 6.059518 4.817797 2.465800 2.498828 4.905070 4.101446 1.802079 0.000000 5.314109 8.722342 7.190502 3.433069 2.114674 4.640343 3.868837 2.169474 3.382018 1.106339 5.947372 4.935350 6.218458 5.290683 2.667697 5.533195 6.024935 7.201551 6.130951 6.337566 6.851721 6.612022 7.921093 7.726954 4.921625 4.116896 4.901578 2.507036 2.466478 3.744846 4.210798 0.000000 3.965721 6.991839 7.413789 2.753216 2.161446 4.105578 3.300861 2.169545 2.729629 1.120050 5.097143 4.465053 4.969629 4.486384 2.780624 5.460472 4.550550 5.906288 5.478341 6.297821 5.188276 6.310478 6.430682 6.075160 4.753559 4.015919 4.086346 2.457259 3.092614 2.558118 3.744252 1.803493 0.000000 4.523904 6.120811 6.453338 2.970225 5.360019 2.183442 2.905844 4.324208 4.337755 5.385413 1.105520 3.416059 2.134592 4.230164 6.704498 4.230145 3.470517 2.524387 5.496911 5.502509 4.593004 6.049510 3.928807 4.742415 2.311273 3.109605 2.292237 4.789619 4.532462 4.569920 4.744628 6.343141 5.616556 0.000000 3.761334 6.212959 5.315908 3.431467 6.264712 2.161404 4.051309 4.612943 5.451971 5.874606 1.107853 2.544751 2.168902 3.113100 7.648392 3.284919 3.093868 3.072740 4.152518 4.291939 4.356395 4.665563 4.349722 4.830291 2.564715 4.377315 3.671327 4.668290 4.937957 5.527481 6.096219 6.747324 5.958494 1.762623 0.000000 7.053125 9.258638 9.493546 4.900795 2.119411 6.301809 4.597833 4.092884 3.408350 2.698670 7.343925 6.985970 7.412963 7.380580 1.105028 7.697561 7.336097 8.039706 8.373853 8.649747 7.887913 8.964040 8.557894 8.457343 6.507292 4.763736 5.500192 4.771112 4.238701 3.786716 3.668419 2.430467 3.130350 7.478399 8.318726 0.000000 7.314452 8.614618 10.190803 4.903600 2.119868 6.300922 4.098143 4.594769 2.699972 3.410843 7.040572 7.309775 7.003863 7.794113 1.105140 8.152869 7.142096 7.330001 8.976485 9.285689 7.582611 9.665446 7.767902 7.863876 6.475048 4.251628 4.766560 5.507255 4.746040 3.128305 2.435350 3.665999 3.794008 6.958865 8.104880 1.788122 0.000000 6.261609 7.718041 9.853112 4.593160 2.177648 6.079206 4.228589 4.233056 2.792030 2.798855 6.826003 6.840651 6.539120 7.007617 1.120194 7.828196 6.323029 7.014889 8.095037 8.810614 6.610358 8.935797 7.290264 7.071944 6.535226 4.765784 4.879850 4.901558 4.759776 2.642319 3.093176 3.097438 2.654449 7.008630 7.857195 1.800020 1.799858 0.000000 5.072024 9.208041 2.582630 3.806395 6.065539 2.718278 4.771253 3.814826 6.056419 5.337707 3.761226 2.178829 5.095865 3.433684 7.493201 1.094785 5.564979 6.265508 3.898697 2.160873 6.982900 3.430201 7.559233 7.827283 2.223438 4.561446 5.199014 3.553593 3.498168 6.555203 6.820051 5.689749 5.852373 4.187036 3.555896 7.720516 8.100647 8.016275 0.000000 5.102692 4.579371 8.396725 4.370301 6.315062 4.035948 3.998272 5.852029 4.970710 6.545208 2.648695 5.142480 2.167103 5.497311 7.402656 6.179081 3.420421 1.096685 6.756390 7.326214 3.893210 7.588110 2.160269 3.392233 4.450630 4.503827 2.955356 6.351397 6.292065 4.821804 5.155158 7.620517 6.502955 2.206250 3.156869 8.359112 7.519473 7.460492 6.308265 0.000000 2.805165 7.430731 4.641411 5.253191 7.523132 4.761888 6.682636 5.383305 7.429668 6.281020 5.165142 3.445579 5.180468 2.172581 8.586539 3.898940 4.356119 6.499895 1.094959 3.424862 5.160478 2.170628 7.089134 6.473730 5.565276 7.313027 6.884119 4.487145 6.086260 7.150823 8.486059 6.687069 5.868414 6.258227 4.889080 8.876035 9.510117 8.458962 4.993482 7.254951 0.000000 2.753136 2.625875 8.693204 5.073911 6.676097 5.334545 5.681903 5.983143 5.873330 6.151981 4.820675 5.406386 3.467169 4.496367 7.348737 6.753560 2.196392 3.890699 5.271642 7.294154 1.094481 6.658517 3.437254 2.159703 6.433760 6.753693 5.316330 5.866204 7.024609 4.987598 6.623551 7.047934 5.324253 5.589340 5.205409 8.118747 7.970776 6.787977 7.555236 4.987355 4.999721 0.000000 4.912447 9.679711 2.758216 6.274356 8.543332 5.479109 7.710833 6.114879 8.657464 7.271032 6.153271 3.953600 6.720556 3.451048 9.724866 3.449619 6.300470 8.075488 2.177747 2.191217 7.356139 1.097212 8.941449 8.584746 5.853528 8.021246 8.058478 5.150415 6.418795 8.669748 9.683337 7.450298 7.195363 7.106257 5.653418 9.839732 10.635706 9.841408 4.341453 8.592079 2.500171 7.372656 0.000000 5.763045 2.664108 10.342267 5.952271 7.425153 5.980874 5.593355 7.369249 6.019972 7.685607 4.703241 6.894250 3.488019 6.802673 8.176764 8.124292 3.944189 2.196191 7.968725 9.125813 3.444120 9.065734 1.092986 2.176094 6.650759 6.364953 4.581097 7.804959 8.050913 5.440215 6.133316 8.788480 7.320812 4.596541 5.184862 9.221547 8.263110 7.906903 8.461468 2.516788 8.157954 4.330346 9.986455 0.000000 6.488922 11.212458 0.989269 6.732425 8.889728 5.759869 8.000069 6.434533 9.106434 7.769492 6.606634 4.443080 7.617564 4.709716 10.170612 3.241440 7.604341 8.917858 3.942387 1.987446 8.868327 2.546404 10.028429 9.966091 5.663523 7.974042 8.439488 5.641128 6.316560 9.405208 10.021540 7.833726 8.034693 7.308737 6.055804 10.193035 10.977767 10.540670 3.555709 9.172251 4.671897 9.109296 2.404807 11.016402 0.000000 C19H21FN2OS 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 0 323.27950319999974 AuxInfo=1/0/N:15,18,23,22,19,9,10,7,8,11,21,16,13,24,20,12,6,14,17,2,5,4,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45SFONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s1s12;s5;s12;s1s13;s13;s14;s3s16;s17;s19s20;s18;s2s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2500475 0.1778313 0.1253343 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= 18145 NPrTT= 91517 LenC2= 15843 LenP2D= 49307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.87D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1417.45719730925 -1417.54685487985 -0.089657570598 -1417.78335112490 -0.236496245047 -1417.78429402796 -0.000942903059 -1417.81328946376 -0.028995435803 -1417.81456047419 -0.001271010434 -1417.81463376287 -0.000073288677 -1417.81465162138 -0.000017858506 -1417.81465460666 -0.000002985280 -1417.81448425019 0.000170356464 -1417.81448526070 -0.000001010504 -1417.81448485728 0.000000403420 -1417.81448548044 -0.000000623160 -1417.81448549703 -0.000000016589 -1417.81448549781 -0.000000000783 -1417.81448549805 -0.000000000242 -1417.81448549801 0.000000000042 -1417.81448549810 -0.000000000087 -1417.81448550 18 1.411683583578e+03 -7.803936848602e+03 2.734437480748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826530. IVT= 275480 IEndB= 275480 NGot= 4160749568 MDV= 3270243979 LenX= 3270243979 LenY= 3270159438 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564342. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 6.29D+02 1.35D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 8.17D+01 2.02D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 7.80D-01 8.74D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 3.53D-04 1.24D-03. 91 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 5.67D-08 2.37D-05. 8 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.05D-11 2.50D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.29D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 642 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.791 9.611 191.260 -8.059 15.974 203.751 585.073 40.417 290.256 -1.857 65.078 438.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4381.300S 2017-05-16T04:18:34.000+02:00 -88.09632 -24.26905 -18.80289 -13.98848 -13.98200 -9.98800 -9.97904 -9.95009 -9.94246 -9.94197 -9.92927 -9.92702 -9.92271 -9.92176 -9.91716 -9.91696 -9.91468 -9.91376 -9.91318 -9.91154 -9.91091 -9.90988 -9.90968 -9.90492 -7.69775 -5.72144 -5.71549 -5.70687 -1.09665 -0.98063 -0.85697 -0.82331 -0.79970 -0.79203 -0.73135 -0.72667 -0.70218 -0.69188 -0.68294 -0.66870 -0.64278 -0.62511 -0.59898 -0.57137 -0.56865 -0.55997 -0.55918 -0.53839 -0.52647 -0.49158 -0.48570 -0.47441 -0.45333 -0.44869 -0.44166 -0.42494 -0.41658 -0.41394 -0.40672 -0.40578 -0.40096 -0.39557 -0.38987 -0.38735 -0.38298 -0.37737 -0.37036 -0.36170 -0.35640 -0.34823 -0.34580 -0.34207 -0.33141 -0.32840 -0.32354 -0.31606 -0.31281 -0.30668 -0.30416 -0.30110 -0.29991 -0.28641 -0.28478 -0.27857 -0.25986 -0.23666 -0.22398 -0.21517 -0.18287 -0.16249 -0.15709 -0.05363 -0.04963 -0.04527 -0.03389 0.01435 0.01774 0.02682 0.06207 0.07269 0.07674 0.08164 0.09154 0.09251 0.09921 0.10841 0.11008 0.11581 0.12269 0.12569 0.13219 0.13566 0.14169 0.14533 0.14829 0.15261 0.15509 0.15857 0.15972 0.16496 0.16972 0.17674 0.18035 0.18429 0.18612 0.19224 0.19608 0.19929 0.20724 0.21235 0.21799 0.22164 0.22466 0.23324 0.23840 0.25311 0.25577 0.25915 0.26824 0.27746 0.28119 0.28150 0.28948 0.29240 0.30685 0.30837 0.31430 0.31899 0.32639 0.33408 0.33851 0.34080 0.34430 0.34688 0.34823 0.35694 0.35794 0.36407 0.36413 0.36997 0.37555 0.37661 0.38438 0.38650 0.39222 0.39693 0.40252 0.41084 0.41610 0.42056 0.42548 0.42935 0.43304 0.43918 0.44673 0.44820 0.45857 0.46736 0.47070 0.48218 0.50073 0.50567 0.51073 0.52216 0.52730 0.53784 0.54873 0.55772 0.56596 0.58086 0.59183 0.60308 0.60874 0.61508 0.62920 0.63504 0.64665 0.66894 0.68578 0.69269 0.69565 0.69901 0.70730 0.72942 0.74402 0.75673 0.76692 0.79448 0.79943 0.83555 0.84610 0.85850 0.86729 0.88079 0.89175 0.89976 0.90653 0.91702 0.92931 0.93873 0.94612 0.94890 0.95248 0.95731 0.96934 0.98217 0.99333 1.00569 1.00865 1.02216 1.03435 1.04218 1.04339 1.07035 1.07934 1.08979 1.09648 1.10778 1.12978 1.14218 1.15569 1.16010 1.16788 1.17668 1.19267 1.20275 1.21386 1.22989 1.24228 1.25582 1.29728 1.31081 1.34743 1.36502 1.39962 1.45906 1.48593 1.53582 1.54142 1.66745 1.71366 1.93956 5.14601 5.20167 5.31533 7.58073 22.28578 22.33625 22.50440 22.50881 22.53291 22.56995 22.57401 22.59108 22.59562 22.62709 22.64535 22.66356 22.67852 22.68886 22.69567 22.69913 22.71063 22.77823 22.79000 31.53704 31.56932 41.50894 52.99618 191.85776 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 S F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.174679 -0.208695 -0.433846 -0.102259 -0.060061 -0.166389 -0.355249 -0.346918 -0.395184 -0.398692 -0.637306 0.624508 0.658194 -0.397364 -0.614174 -0.604513 -0.310103 -0.397282 -0.219347 0.307664 -0.441793 -0.414573 -0.403233 0.334045 0.200544 0.187717 0.222098 0.224834 0.189037 0.194477 0.203942 0.203785 0.195214 0.231966 0.252502 0.221445 0.221293 0.188579 0.267570 0.234257 0.253157 0.274516 0.226966 0.256311 0.357680 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 S F O N N C C C C C C C C C C C C C C C C C C C 0.174679 -0.208695 -0.076166 -0.102259 -0.060061 0.034155 0.054566 0.066954 0.003235 0.000308 -0.152838 0.624508 0.658194 -0.397364 0.017143 -0.336943 -0.310103 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